Supplementary Material

Identification of irreversible protein splicing inhibitors as potential

anti-TB drugs: insight from hybrid non-covalent/covalent docking

virtual screening and molecular dynamics simulations

Lauren Blake and Mahmoud E. S. Soliman**School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4001, South Africa* Corresponding author: Mahmoud E. S. Soliman, email: soliman@ukzn.ac.za

In this file, the following is provided:- MD analysis (potential energy, RMSD and RMSF)- The PDB coordinates of the docked complexes

Potential energy, RMSD and RMSF and analysis (5 ns MD simulations) for the ZINC41850812 enzyme covalent complex

(B)

PDB coordinates for CID4961630 enzyme covalent complex

REMARK 99 REMARK 99 MOE v2012.10 (Chemical Computing Group Inc.) Mon Jun 17 11:56:50 2013HELIX 1 1 ILE A 19 ASP A 24 1 Generated by MOE 6SHEET 1 LEU A 2 ALA A 3 Generated by MOESHEET 2 ARG A 7 PHE A 9 Generated by MOESHEET 3 THR A 16 ARG A 18 Generated by MOESHEET 4 HIS A 30 ALA A 34 Generated by MOESHEET 5 LEU A 40 ILE A 61 Generated by MOESHEET 6 ILE A 66 ALA A 69 Generated by MOE

SHEET 7 LYS A 74 THR A 77 Generated by MOESHEET 8 GLY A 80 ALA A 83 Generated by MOESHEET 9 ARG A 92 ARG A 96 Generated by MOESHEET 10 LEU A 404 VAL A 425 Generated by MOESHEET 11 THR A 430 ALA A 433 Generated by MOESHEET 12 VAL A 436 HIS A 439 Generated by MOELINK C15 LIG 2 SG CYS A 1 1555 1555 1.79CRYST1 10.000 10.000 10.000 90.00 90.00 90.00 P1 ATOM 1 N CYS A 1 -4.678 -6.187 17.908 1.00 17.01 N1+ATOM 2 CA CYS A 1 -5.034 -5.427 16.679 1.00 17.88 C ATOM 3 C CYS A 1 -4.887 -3.906 16.963 1.00 17.10 C ATOM 4 O CYS A 1 -5.497 -3.338 17.874 1.00 17.40 O ATOM 5 CB CYS A 1 -6.487 -5.730 16.262 1.00 18.69 C ATOM 6 SG CYS A 1 -6.845 -7.206 15.267 1.00 26.09 S ATOM 7 H1 CYS A 1 -5.509 -6.521 18.506 1.00 17.01 H ATOM 8 H2 CYS A 1 -4.049 -5.634 18.538 1.00 17.01 H ATOM 9 H3 CYS A 1 -4.099 -7.041 17.726 1.00 17.01 H ATOM 10 HA CYS A 1 -4.318 -5.722 15.905 1.00 17.88 H ATOM 11 HB2 CYS A 1 -6.844 -4.895 15.651 1.00 18.69 H ATOM 12 HB3 CYS A 1 -7.139 -5.778 17.121 1.00 18.69 H ATOM 13 N LEU A 2 -3.998 -3.227 16.148 1.00 18.42 N ATOM 14 CA LEU A 2 -3.706 -1.801 16.383 1.00 18.76 C ATOM 15 C LEU A 2 -4.752 -0.967 15.629 1.00 20.52 C ATOM 16 O LEU A 2 -5.242 -1.370 14.571 1.00 20.85 O ATOM 17 CB LEU A 2 -2.317 -1.395 15.857 1.00 19.03 C ATOM 18 CG LEU A 2 -1.145 -2.045 16.612 1.00 19.61 C ATOM 19 CD1 LEU A 2 0.146 -1.940 15.797 1.00 18.79 C ATOM 20 CD2 LEU A 2 -0.940 -1.395 17.980 1.00 19.19 C ATOM 21 H LEU A 2 -3.550 -3.688 15.337 1.00 18.42 H ATOM 22 HA LEU A 2 -3.797 -1.589 17.453 1.00 18.76 H ATOM 23 HB2 LEU A 2 -2.211 -0.303 15.899 1.00 19.03 H ATOM 24 HB3 LEU A 2 -2.251 -1.651 14.793 1.00 19.03 H ATOM 25 HG LEU A 2 -1.351 -3.111 16.749 1.00 19.61 H ATOM 26 HD11 LEU A 2 0.452 -0.897 15.670 1.00 18.79 H ATOM 27 HD12 LEU A 2 0.023 -2.388 14.805 1.00 18.79 H ATOM 28 HD13 LEU A 2 0.962 -2.471 16.299 1.00 18.79 H ATOM 29 HD21 LEU A 2 -0.758 -0.318 17.886 1.00 19.19 H ATOM 30 HD22 LEU A 2 -0.077 -1.832 18.491 1.00 19.19 H ATOM 31 HD23 LEU A 2 -1.815 -1.532 18.623 1.00 19.19 H ATOM 32 N ALA A 3 -5.053 0.264 16.182 1.00 20.79 N ATOM 33 CA ALA A 3 -6.032 1.132 15.538 1.00 20.97 C ATOM 34 C ALA A 3 -5.371 2.016 14.470 1.00 21.20 C ATOM 35 O ALA A 3 -4.240 2.491 14.601 1.00 17.71 O ATOM 36 CB ALA A 3 -6.706 2.042 16.554 1.00 21.07 C ATOM 37 H ALA A 3 -4.591 0.603 17.027 1.00 20.79 H ATOM 38 HA ALA A 3 -6.793 0.502 15.062 1.00 20.97 H ATOM 39 HB1 ALA A 3 -7.152 1.464 17.368 1.00 21.07 H ATOM 40 HB2 ALA A 3 -7.493 2.645 16.086 1.00 21.07 H ATOM 41 HB3 ALA A 3 -5.983 2.738 16.988 1.00 21.07 H ATOM 42 N GLU A 4 -6.218 2.371 13.444 1.00 19.98 N ATOM 43 CA GLU A 4 -5.908 3.390 12.413 1.00 21.50 C ATOM 44 C GLU A 4 -5.933 4.788 13.062 1.00 19.63 C ATOM 45 O GLU A 4 -6.806 5.115 13.871 1.00 20.25 O ATOM 46 CB GLU A 4 -6.992 3.254 11.338 1.00 22.26 C ATOM 47 CG GLU A 4 -6.949 4.201 10.144 1.00 25.66 C ATOM 48 CD GLU A 4 -8.010 3.735 9.133 1.00 29.48 C ATOM 49 OE1 GLU A 4 -9.136 3.393 9.615 1.00 27.53 O ATOM 50 OE2 GLU A 4 -7.625 3.673 7.914 1.00 33.15 O1-ATOM 51 H GLU A 4 -7.123 1.901 13.376 1.00 19.98 H ATOM 52 HA GLU A 4 -4.907 3.189 12.024 1.00 21.50 H ATOM 53 HB2 GLU A 4 -7.968 3.367 11.826 1.00 22.26 H ATOM 54 HB3 GLU A 4 -6.962 2.223 10.964 1.00 22.26 H ATOM 55 HG2 GLU A 4 -7.174 5.229 10.445 1.00 25.66 H ATOM 56 HG3 GLU A 4 -5.961 4.188 9.681 1.00 25.66 H ATOM 57 N GLY A 5 -4.913 5.663 12.712 1.00 19.51 N ATOM 58 CA GLY A 5 -4.802 6.956 13.400 1.00 19.31 C ATOM 59 C GLY A 5 -3.820 6.992 14.581 1.00 19.65 C

ATOM 60 O GLY A 5 -3.663 7.996 15.280 1.00 20.50 O ATOM 61 H GLY A 5 -4.198 5.488 11.976 1.00 19.51 H ATOM 62 HA2 GLY A 5 -4.479 7.700 12.673 1.00 19.31 H ATOM 63 HA3 GLY A 5 -5.783 7.264 13.778 1.00 19.31 H ATOM 64 N THR A 6 -3.100 5.830 14.754 1.00 19.33 N ATOM 65 CA THR A 6 -2.083 5.644 15.800 1.00 18.77 C ATOM 66 C THR A 6 -0.729 6.028 15.154 1.00 19.00 C ATOM 67 O THR A 6 -0.405 5.687 14.012 1.00 19.13 O ATOM 68 CB THR A 6 -2.059 4.187 16.305 1.00 17.48 C ATOM 69 OG1 THR A 6 -3.385 3.746 16.637 1.00 17.20 O ATOM 70 CG2 THR A 6 -1.223 3.991 17.556 1.00 15.82 C ATOM 71 H THR A 6 -3.268 5.088 14.079 1.00 19.33 H ATOM 72 HA THR A 6 -2.327 6.326 16.620 1.00 18.77 H ATOM 73 HB THR A 6 -1.671 3.520 15.524 1.00 17.48 H ATOM 74 HG21 THR A 6 -0.189 4.316 17.419 1.00 15.82 H ATOM 75 HG22 THR A 6 -1.213 2.933 17.842 1.00 15.82 H ATOM 76 HG23 THR A 6 -1.673 4.528 18.397 1.00 15.82 H ATOM 77 HG1 THR A 6 -3.738 3.359 15.799 1.00 17.20 H ATOM 78 N ARG A 7 0.091 6.782 15.969 1.00 19.12 N ATOM 79 CA ARG A 7 1.417 7.246 15.583 1.00 19.92 C ATOM 80 C ARG A 7 2.538 6.314 16.071 1.00 19.18 C ATOM 81 O ARG A 7 2.454 5.592 17.066 1.00 18.31 O ATOM 82 CB ARG A 7 1.737 8.640 16.137 1.00 22.54 C ATOM 83 CG ARG A 7 0.882 9.748 15.525 1.00 27.77 C ATOM 84 CD ARG A 7 0.871 10.966 16.441 1.00 32.34 C ATOM 85 NE ARG A 7 0.118 10.687 17.664 1.00 35.20 N ATOM 86 CZ ARG A 7 -1.233 10.685 17.756 1.00 35.76 C ATOM 87 NH1 ARG A 7 -2.033 10.952 16.695 1.00 38.98 N ATOM 88 NH2 ARG A 7 -1.804 10.409 18.939 1.00 35.78 N1+ATOM 89 H ARG A 7 -0.232 7.074 16.933 1.00 19.12 H ATOM 90 HA ARG A 7 1.449 7.270 14.495 1.00 19.92 H ATOM 91 HB2 ARG A 7 2.788 8.892 15.951 1.00 22.54 H ATOM 92 HB3 ARG A 7 1.643 8.624 17.228 1.00 22.54 H ATOM 93 HG2 ARG A 7 1.294 10.023 14.547 1.00 27.77 H ATOM 94 HG3 ARG A 7 -0.142 9.400 15.357 1.00 27.77 H ATOM 95 HD2 ARG A 7 1.888 11.247 16.735 1.00 32.34 H ATOM 96 HD3 ARG A 7 0.434 11.840 15.946 1.00 32.34 H ATOM 97 HE ARG A 7 0.581 10.354 18.509 1.00 35.20 H ATOM 98 HH11 ARG A 7 -3.038 10.865 16.789 1.00 38.98 H ATOM 99 HH12 ARG A 7 -1.655 11.079 15.764 1.00 38.98 H ATOM 100 HH21 ARG A 7 -2.800 10.318 19.051 1.00 35.78 H ATOM 101 HH22 ARG A 7 -1.233 9.795 19.607 1.00 35.78 H ATOM 102 N ILE A 8 3.688 6.471 15.302 1.00 19.45 N ATOM 103 CA ILE A 8 4.912 5.727 15.512 1.00 20.24 C ATOM 104 C ILE A 8 6.082 6.714 15.238 1.00 20.68 C ATOM 105 O ILE A 8 6.178 7.400 14.219 1.00 17.52 O ATOM 106 CB ILE A 8 5.000 4.503 14.567 1.00 20.89 C ATOM 107 CG1 ILE A 8 3.724 3.629 14.619 1.00 23.90 C ATOM 108 CG2 ILE A 8 6.238 3.679 14.926 1.00 22.39 C ATOM 109 CD1 ILE A 8 3.723 2.462 13.641 1.00 24.72 C ATOM 110 H ILE A 8 3.672 7.139 14.516 1.00 19.45 H ATOM 111 HA ILE A 8 4.937 5.395 16.557 1.00 20.24 H ATOM 112 HB ILE A 8 5.118 4.860 13.534 1.00 20.89 H ATOM 113 HG12 ILE A 8 2.848 4.237 14.371 1.00 23.90 H ATOM 114 HG13 ILE A 8 3.574 3.247 15.636 1.00 23.90 H ATOM 115 HG21 ILE A 8 6.208 3.345 15.968 1.00 22.39 H ATOM 116 HG22 ILE A 8 7.158 4.255 14.781 1.00 22.39 H ATOM 117 HG23 ILE A 8 6.313 2.797 14.291 1.00 22.39 H ATOM 118 HD11 ILE A 8 3.890 2.807 12.618 1.00 24.72 H ATOM 119 HD12 ILE A 8 2.753 1.957 13.671 1.00 24.72 H ATOM 120 HD13 ILE A 8 4.484 1.718 13.888 1.00 24.72 H ATOM 121 N PHE A 9 7.021 6.732 16.248 1.00 18.79 N ATOM 122 CA PHE A 9 8.189 7.619 16.270 1.00 19.73 C ATOM 123 C PHE A 9 9.376 6.749 15.821 1.00 19.20 C ATOM 124 O PHE A 9 9.754 5.787 16.495 1.00 18.19 O ATOM 125 CB PHE A 9 8.410 8.161 17.688 1.00 20.07 C ATOM 126 CG PHE A 9 9.655 9.002 17.831 1.00 21.73 C

ATOM 127 CD1 PHE A 9 9.734 10.268 17.238 1.00 22.42 C ATOM 128 CD2 PHE A 9 10.761 8.516 18.548 1.00 22.09 C ATOM 129 CE1 PHE A 9 10.890 11.039 17.374 1.00 23.73 C ATOM 130 CE2 PHE A 9 11.924 9.280 18.665 1.00 24.03 C ATOM 131 CZ PHE A 9 11.985 10.546 18.087 1.00 23.92 C ATOM 132 H PHE A 9 6.942 6.071 17.016 1.00 18.79 H ATOM 133 HA PHE A 9 8.035 8.439 15.565 1.00 19.73 H ATOM 134 HB2 PHE A 9 8.448 7.331 18.408 1.00 20.07 H ATOM 135 HB3 PHE A 9 7.543 8.764 17.991 1.00 20.07 H ATOM 136 HD1 PHE A 9 8.897 10.662 16.663 1.00 22.42 H ATOM 137 HD2 PHE A 9 10.726 7.532 19.011 1.00 22.09 H ATOM 138 HE1 PHE A 9 10.940 12.024 16.915 1.00 23.73 H ATOM 139 HE2 PHE A 9 12.784 8.879 19.195 1.00 24.03 H ATOM 140 HZ PHE A 9 12.883 11.151 18.184 1.00 23.92 H ATOM 141 N ASP A 10 9.901 7.110 14.595 1.00 19.44 N ATOM 142 CA ASP A 10 10.996 6.370 13.955 1.00 18.50 C ATOM 143 C ASP A 10 12.281 7.067 14.460 1.00 18.88 C ATOM 144 O ASP A 10 12.521 8.258 14.225 1.00 18.16 O ATOM 145 CB ASP A 10 10.796 6.384 12.445 1.00 19.62 C ATOM 146 CG ASP A 10 11.992 5.920 11.636 1.00 19.14 C ATOM 147 OD1 ASP A 10 13.055 6.603 11.822 1.00 18.53 O ATOM 148 OD2 ASP A 10 11.804 4.986 10.796 1.00 18.15 O1-ATOM 149 H ASP A 10 9.566 7.942 14.094 1.00 19.44 H ATOM 150 HA ASP A 10 10.950 5.339 14.308 1.00 18.50 H ATOM 151 HB2 ASP A 10 10.570 7.401 12.107 1.00 19.62 H ATOM 152 HB3 ASP A 10 9.916 5.781 12.187 1.00 19.62 H ATOM 153 N PRO A 11 13.128 6.330 15.273 1.00 17.12 N ATOM 154 CA PRO A 11 14.227 6.965 16.007 1.00 18.18 C ATOM 155 C PRO A 11 15.463 7.301 15.161 1.00 18.06 C ATOM 156 O PRO A 11 16.378 7.989 15.613 1.00 18.97 O ATOM 157 CB PRO A 11 14.602 5.920 17.060 1.00 17.57 C ATOM 158 CG PRO A 11 14.300 4.597 16.360 1.00 19.25 C ATOM 159 CD PRO A 11 13.039 4.908 15.570 1.00 19.07 C ATOM 160 HA PRO A 11 13.875 7.899 16.459 1.00 18.18 H ATOM 161 HB2 PRO A 11 13.952 6.033 17.935 1.00 17.57 H ATOM 162 HB3 PRO A 11 15.641 5.978 17.397 1.00 17.57 H ATOM 163 HG2 PRO A 11 15.120 4.339 15.680 1.00 19.25 H ATOM 164 HG3 PRO A 11 14.169 3.763 17.053 1.00 19.25 H ATOM 165 HD2 PRO A 11 12.147 4.742 16.179 1.00 19.07 H ATOM 166 HD3 PRO A 11 12.964 4.325 14.650 1.00 19.07 H ATOM 167 N VAL A 12 15.514 6.689 13.926 1.00 19.87 N ATOM 168 CA VAL A 12 16.653 6.850 13.023 1.00 20.89 C ATOM 169 C VAL A 12 16.417 8.163 12.257 1.00 22.39 C ATOM 170 O VAL A 12 17.337 8.931 11.978 1.00 22.81 O ATOM 171 CB VAL A 12 16.784 5.644 12.069 1.00 20.98 C ATOM 172 CG1 VAL A 12 17.947 5.821 11.087 1.00 21.58 C ATOM 173 CG2 VAL A 12 16.985 4.340 12.850 1.00 20.02 C ATOM 174 H VAL A 12 14.709 6.146 13.616 1.00 19.87 H ATOM 175 HA VAL A 12 17.562 6.971 13.625 1.00 20.89 H ATOM 176 HB VAL A 12 15.864 5.544 11.480 1.00 20.98 H ATOM 177 HG11 VAL A 12 18.894 5.974 11.617 1.00 21.58 H ATOM 178 HG12 VAL A 12 17.784 6.677 10.425 1.00 21.58 H ATOM 179 HG13 VAL A 12 18.056 4.937 10.450 1.00 21.58 H ATOM 180 HG21 VAL A 12 17.856 4.405 13.512 1.00 20.02 H ATOM 181 HG22 VAL A 12 17.143 3.496 12.170 1.00 20.02 H ATOM 182 HG23 VAL A 12 16.109 4.104 13.461 1.00 20.02 H ATOM 183 N THR A 13 15.125 8.330 11.790 1.00 22.30 N ATOM 184 CA THR A 13 14.740 9.524 11.048 1.00 24.63 C ATOM 185 C THR A 13 14.480 10.704 11.992 1.00 26.65 C ATOM 186 O THR A 13 14.575 11.868 11.597 1.00 28.16 O ATOM 187 CB THR A 13 13.474 9.312 10.195 1.00 22.74 C ATOM 188 OG1 THR A 13 12.386 8.866 11.013 1.00 21.00 O ATOM 189 CG2 THR A 13 13.689 8.323 9.055 1.00 24.01 C ATOM 190 H THR A 13 14.426 7.582 11.961 1.00 22.30 H ATOM 191 HA THR A 13 15.580 9.811 10.403 1.00 24.63 H ATOM 192 HB THR A 13 13.165 10.267 9.758 1.00 22.74 H ATOM 193 HG21 THR A 13 14.462 8.679 8.367 1.00 24.01 H

ATOM 194 HG22 THR A 13 12.759 8.184 8.494 1.00 24.01 H ATOM 195 HG23 THR A 13 13.983 7.335 9.422 1.00 24.01 H ATOM 196 HG1 THR A 13 12.696 8.001 11.406 1.00 21.00 H ATOM 197 N GLY A 14 13.926 10.385 13.215 1.00 27.88 N ATOM 198 CA GLY A 14 13.480 11.397 14.153 1.00 27.37 C ATOM 199 C GLY A 14 12.081 11.905 13.802 1.00 27.32 C ATOM 200 O GLY A 14 11.547 12.826 14.418 1.00 27.94 O ATOM 201 H GLY A 14 13.783 9.404 13.477 1.00 27.88 H ATOM 202 HA2 GLY A 14 13.455 10.947 15.149 1.00 27.37 H ATOM 203 HA3 GLY A 14 14.175 12.242 14.140 1.00 27.37 H ATOM 204 N THR A 15 11.477 11.231 12.757 1.00 25.60 N ATOM 205 CA THR A 15 10.194 11.618 12.194 1.00 24.40 C ATOM 206 C THR A 15 9.129 10.752 12.857 1.00 24.21 C ATOM 207 O THR A 15 9.251 9.542 13.055 1.00 24.38 O ATOM 208 CB THR A 15 10.173 11.415 10.668 1.00 25.21 C ATOM 209 OG1 THR A 15 11.208 12.192 10.058 1.00 28.70 O ATOM 210 CG2 THR A 15 8.865 11.841 10.012 1.00 26.82 C ATOM 211 H THR A 15 11.943 10.394 12.392 1.00 25.60 H ATOM 212 HA THR A 15 10.031 12.676 12.429 1.00 24.40 H ATOM 213 HB THR A 15 10.367 10.369 10.418 1.00 25.21 H ATOM 214 HG21 THR A 15 8.030 11.206 10.317 1.00 26.82 H ATOM 215 HG22 THR A 15 8.950 11.787 8.921 1.00 26.82 H ATOM 216 HG23 THR A 15 8.625 12.882 10.256 1.00 26.82 H ATOM 217 HG1 THR A 15 11.986 12.136 10.648 1.00 28.70 H ATOM 218 N THR A 16 7.977 11.450 13.145 1.00 21.20 N ATOM 219 CA THR A 16 6.780 10.785 13.651 1.00 20.87 C ATOM 220 C THR A 16 5.919 10.467 12.438 1.00 22.62 C ATOM 221 O THR A 16 5.487 11.344 11.690 1.00 24.87 O ATOM 222 CB THR A 16 5.994 11.670 14.627 1.00 20.90 C ATOM 223 OG1 THR A 16 6.900 12.106 15.644 1.00 19.19 O ATOM 224 CG2 THR A 16 4.839 10.916 15.278 1.00 20.90 C ATOM 225 H THR A 16 7.935 12.454 13.004 1.00 21.20 H ATOM 226 HA THR A 16 7.096 9.872 14.160 1.00 20.87 H ATOM 227 HB THR A 16 5.612 12.567 14.128 1.00 20.90 H ATOM 228 HG21 THR A 16 4.101 10.589 14.539 1.00 20.90 H ATOM 229 HG22 THR A 16 4.331 11.553 16.009 1.00 20.90 H ATOM 230 HG23 THR A 16 5.203 10.039 15.825 1.00 20.90 H ATOM 231 HG1 THR A 16 6.391 12.339 16.441 1.00 19.19 H ATOM 232 N HIS A 17 5.666 9.124 12.274 1.00 21.42 N ATOM 233 CA HIS A 17 4.820 8.598 11.212 1.00 23.03 C ATOM 234 C HIS A 17 3.522 8.120 11.882 1.00 23.01 C ATOM 235 O HIS A 17 3.432 7.874 13.087 1.00 24.75 O ATOM 236 CB HIS A 17 5.458 7.431 10.455 1.00 22.72 C ATOM 237 CG HIS A 17 6.755 7.770 9.809 1.00 23.78 C ATOM 238 ND1 HIS A 17 6.846 8.102 8.466 1.00 26.27 N ATOM 239 CD2 HIS A 17 8.001 7.769 10.396 1.00 24.92 C ATOM 240 CE1 HIS A 17 8.138 8.316 8.273 1.00 24.02 C ATOM 241 NE2 HIS A 17 8.873 8.114 9.408 1.00 25.18 N ATOM 242 H HIS A 17 6.033 8.445 12.959 1.00 21.42 H ATOM 243 HA HIS A 17 4.574 9.408 10.514 1.00 23.03 H ATOM 244 HB2 HIS A 17 4.771 7.087 9.675 1.00 22.72 H ATOM 245 HB3 HIS A 17 5.607 6.579 11.132 1.00 22.72 H ATOM 246 HD2 HIS A 17 8.325 7.565 11.408 1.00 24.92 H ATOM 247 HE2 HIS A 17 9.878 8.206 9.502 1.00 25.18 H ATOM 248 HE1 HIS A 17 8.606 8.614 7.342 1.00 24.02 H ATOM 249 N ARG A 18 2.482 7.959 10.983 1.00 22.82 N ATOM 250 CA ARG A 18 1.161 7.472 11.363 1.00 22.22 C ATOM 251 C ARG A 18 1.042 6.082 10.726 1.00 20.26 C ATOM 252 O ARG A 18 1.467 5.842 9.589 1.00 19.93 O ATOM 253 CB ARG A 18 0.038 8.359 10.834 1.00 24.23 C ATOM 254 CG ARG A 18 0.333 9.862 10.853 1.00 27.79 C ATOM 255 CD ARG A 18 -0.811 10.658 10.233 1.00 31.36 C ATOM 256 NE ARG A 18 -1.058 10.236 8.846 1.00 35.87 N ATOM 257 CZ ARG A 18 -2.286 9.962 8.334 1.00 38.00 C ATOM 258 NH1 ARG A 18 -3.374 9.953 9.133 1.00 40.48 N ATOM 259 NH2 ARG A 18 -2.469 9.622 7.035 1.00 39.23 N1+ATOM 260 H ARG A 18 2.607 8.156 9.994 1.00 22.82 H

ATOM 261 HA ARG A 18 1.099 7.398 12.448 1.00 22.22 H ATOM 262 HB2 ARG A 18 -0.853 8.163 11.439 1.00 24.23 H ATOM 263 HB3 ARG A 18 -0.211 8.053 9.812 1.00 24.23 H ATOM 264 HG2 ARG A 18 0.501 10.197 11.883 1.00 27.79 H ATOM 265 HG3 ARG A 18 1.245 10.079 10.285 1.00 27.79 H ATOM 266 HD2 ARG A 18 -1.710 10.547 10.844 1.00 31.36 H ATOM 267 HD3 ARG A 18 -0.552 11.722 10.208 1.00 31.36 H ATOM 268 HE ARG A 18 -0.226 9.975 8.221 1.00 35.87 H ATOM 269 HH11 ARG A 18 -4.304 9.870 8.752 1.00 40.48 H ATOM 270 HH12 ARG A 18 -3.273 9.351 10.022 1.00 40.48 H ATOM 271 HH21 ARG A 18 -3.362 9.287 6.700 1.00 39.23 H ATOM 272 HH22 ARG A 18 -1.641 9.394 6.400 1.00 39.23 H ATOM 273 N ILE A 19 0.382 5.150 11.507 1.00 19.10 N ATOM 274 CA ILE A 19 0.340 3.755 11.082 1.00 20.04 C ATOM 275 C ILE A 19 -0.368 3.608 9.722 1.00 20.71 C ATOM 276 O ILE A 19 0.017 2.780 8.889 1.00 18.75 O ATOM 277 CB ILE A 19 -0.192 2.815 12.180 1.00 18.04 C ATOM 278 CG1 ILE A 19 0.117 1.344 11.827 1.00 19.24 C ATOM 279 CG2 ILE A 19 -1.678 3.026 12.459 1.00 20.60 C ATOM 280 CD1 ILE A 19 -0.024 0.404 13.014 1.00 17.59 C ATOM 281 H ILE A 19 -0.046 5.422 12.408 1.00 19.10 H ATOM 282 HA ILE A 19 1.391 3.497 10.908 1.00 20.04 H ATOM 283 HB ILE A 19 0.350 3.054 13.106 1.00 18.04 H ATOM 284 HG12 ILE A 19 1.147 1.263 11.459 1.00 19.24 H ATOM 285 HG13 ILE A 19 -0.536 1.002 11.017 1.00 19.24 H ATOM 286 HG21 ILE A 19 -2.286 2.783 11.587 1.00 20.60 H ATOM 287 HG22 ILE A 19 -1.890 4.062 12.720 1.00 20.60 H ATOM 288 HG23 ILE A 19 -2.014 2.404 13.291 1.00 20.60 H ATOM 289 HD11 ILE A 19 0.643 0.702 13.828 1.00 17.59 H ATOM 290 HD12 ILE A 19 0.240 -0.616 12.717 1.00 17.59 H ATOM 291 HD13 ILE A 19 -1.046 0.385 13.400 1.00 17.59 H ATOM 292 N GLU A 20 -1.436 4.449 9.492 1.00 20.31 N ATOM 293 CA GLU A 20 -2.073 4.480 8.190 1.00 21.01 C ATOM 294 C GLU A 20 -1.058 4.770 7.055 1.00 20.70 C ATOM 295 O GLU A 20 -1.032 4.066 6.043 1.00 23.08 O ATOM 296 CB GLU A 20 -3.296 5.402 8.161 1.00 20.88 C ATOM 297 CG GLU A 20 -3.114 6.804 8.737 1.00 20.62 C ATOM 298 CD GLU A 20 -3.121 7.007 10.262 1.00 24.02 C ATOM 299 OE1 GLU A 20 -3.282 8.222 10.625 1.00 24.38 O ATOM 300 OE2 GLU A 20 -2.957 5.954 10.954 1.00 23.71 O1-ATOM 301 H GLU A 20 -1.834 5.024 10.262 1.00 20.31 H ATOM 302 HA GLU A 20 -2.420 3.458 7.998 1.00 21.01 H ATOM 303 HB2 GLU A 20 -4.108 4.911 8.707 1.00 20.88 H ATOM 304 HB3 GLU A 20 -3.635 5.501 7.123 1.00 20.88 H ATOM 305 HG2 GLU A 20 -2.192 7.243 8.349 1.00 20.62 H ATOM 306 HG3 GLU A 20 -3.946 7.408 8.351 1.00 20.62 H ATOM 307 N ASP A 21 -0.174 5.816 7.197 1.00 20.19 N ATOM 308 CA ASP A 21 0.726 6.182 6.095 1.00 22.06 C ATOM 309 C ASP A 21 1.893 5.169 6.007 1.00 21.13 C ATOM 310 O ASP A 21 2.562 5.021 4.981 1.00 19.45 O ATOM 311 CB ASP A 21 1.352 7.556 6.249 1.00 21.47 C ATOM 312 CG ASP A 21 0.370 8.665 6.485 1.00 24.14 C ATOM 313 OD1 ASP A 21 -0.673 8.785 5.780 1.00 24.23 O ATOM 314 OD2 ASP A 21 0.639 9.413 7.480 1.00 26.37 O1-ATOM 315 H ASP A 21 -0.142 6.310 8.084 1.00 20.19 H ATOM 316 HA ASP A 21 0.159 6.116 5.159 1.00 22.06 H ATOM 317 HB2 ASP A 21 1.935 7.807 5.354 1.00 21.47 H ATOM 318 HB3 ASP A 21 2.067 7.541 7.084 1.00 21.47 H ATOM 319 N VAL A 22 2.213 4.540 7.200 1.00 21.62 N ATOM 320 CA VAL A 22 3.231 3.501 7.274 1.00 21.47 C ATOM 321 C VAL A 22 2.752 2.340 6.410 1.00 21.69 C ATOM 322 O VAL A 22 3.510 1.829 5.585 1.00 19.45 O ATOM 323 CB VAL A 22 3.508 3.058 8.721 1.00 20.26 C ATOM 324 CG1 VAL A 22 4.327 1.770 8.806 1.00 18.95 C ATOM 325 CG2 VAL A 22 4.233 4.164 9.478 1.00 19.14 C ATOM 326 H VAL A 22 1.713 4.836 8.044 1.00 21.62 H ATOM 327 HA VAL A 22 4.134 3.901 6.814 1.00 21.47 H

ATOM 328 HB VAL A 22 2.559 2.865 9.226 1.00 20.26 H ATOM 329 HG11 VAL A 22 5.228 1.829 8.189 1.00 18.95 H ATOM 330 HG12 VAL A 22 3.736 0.914 8.472 1.00 18.95 H ATOM 331 HG13 VAL A 22 4.626 1.562 9.839 1.00 18.95 H ATOM 332 HG21 VAL A 22 5.236 4.315 9.076 1.00 19.14 H ATOM 333 HG22 VAL A 22 4.312 3.919 10.541 1.00 19.14 H ATOM 334 HG23 VAL A 22 3.712 5.117 9.401 1.00 19.14 H ATOM 335 N VAL A 23 1.488 1.866 6.684 1.00 21.38 N ATOM 336 CA VAL A 23 0.915 0.723 5.995 1.00 20.60 C ATOM 337 C VAL A 23 0.423 1.130 4.598 1.00 21.99 C ATOM 338 O VAL A 23 0.847 0.525 3.607 1.00 22.18 O ATOM 339 CB VAL A 23 -0.173 0.011 6.822 1.00 19.91 C ATOM 340 CG1 VAL A 23 -0.766 -1.170 6.040 1.00 19.40 C ATOM 341 CG2 VAL A 23 0.402 -0.499 8.151 1.00 16.88 C ATOM 342 H VAL A 23 0.922 2.337 7.404 1.00 21.38 H ATOM 343 HA VAL A 23 1.738 0.016 5.826 1.00 20.60 H ATOM 344 HB VAL A 23 -0.981 0.717 7.048 1.00 19.91 H ATOM 345 HG11 VAL A 23 0.018 -1.816 5.634 1.00 19.40 H ATOM 346 HG12 VAL A 23 -1.378 -0.818 5.203 1.00 19.40 H ATOM 347 HG13 VAL A 23 -1.407 -1.790 6.673 1.00 19.40 H ATOM 348 HG21 VAL A 23 1.259 -1.157 7.989 1.00 16.88 H ATOM 349 HG22 VAL A 23 -0.345 -1.060 8.718 1.00 16.88 H ATOM 350 HG23 VAL A 23 0.742 0.324 8.785 1.00 16.88 H ATOM 351 N ASP A 24 -0.502 2.145 4.485 1.00 21.28 N ATOM 352 CA ASP A 24 -1.165 2.395 3.197 1.00 22.49 C ATOM 353 C ASP A 24 -0.134 2.883 2.144 1.00 23.41 C ATOM 354 O ASP A 24 -0.311 2.744 0.933 1.00 24.16 O ATOM 355 CB ASP A 24 -2.288 3.416 3.311 1.00 21.95 C ATOM 356 CG ASP A 24 -3.424 2.967 4.204 1.00 21.81 C ATOM 357 OD1 ASP A 24 -3.852 1.774 4.102 1.00 23.56 O ATOM 358 OD2 ASP A 24 -3.928 3.834 4.985 1.00 24.76 O1-ATOM 359 H ASP A 24 -0.756 2.737 5.293 1.00 21.28 H ATOM 360 HA ASP A 24 -1.545 1.429 2.840 1.00 22.49 H ATOM 361 HB2 ASP A 24 -2.718 3.606 2.319 1.00 21.95 H ATOM 362 HB3 ASP A 24 -1.899 4.380 3.660 1.00 21.95 H ATOM 363 N GLY A 25 0.962 3.548 2.664 1.00 22.36 N ATOM 364 CA GLY A 25 2.075 3.959 1.826 1.00 24.60 C ATOM 365 C GLY A 25 3.184 2.904 1.643 1.00 24.15 C ATOM 366 O GLY A 25 4.151 3.111 0.907 1.00 25.39 O ATOM 367 H GLY A 25 0.984 3.734 3.666 1.00 22.36 H ATOM 368 HA2 GLY A 25 1.704 4.232 0.833 1.00 24.60 H ATOM 369 HA3 GLY A 25 2.525 4.841 2.291 1.00 24.60 H ATOM 370 N ARG A 26 3.039 1.758 2.401 1.00 24.72 N ATOM 371 CA ARG A 26 4.008 0.665 2.473 1.00 25.40 C ATOM 372 C ARG A 26 5.424 1.195 2.776 1.00 24.65 C ATOM 373 O ARG A 26 6.431 0.789 2.195 1.00 24.42 O ATOM 374 CB ARG A 26 3.952 -0.280 1.264 1.00 28.33 C ATOM 375 CG ARG A 26 2.725 -1.211 1.290 1.00 33.64 C ATOM 376 CD ARG A 26 2.816 -2.258 0.182 1.00 39.47 C ATOM 377 NE ARG A 26 1.709 -3.242 0.199 1.00 43.22 N ATOM 378 CZ ARG A 26 1.698 -4.391 0.929 1.00 44.67 C ATOM 379 NH1 ARG A 26 2.589 -4.607 1.915 1.00 45.61 N ATOM 380 NH2 ARG A 26 0.782 -5.352 0.649 1.00 47.42 N1+ATOM 381 H ARG A 26 2.166 1.627 2.916 1.00 24.72 H ATOM 382 HA ARG A 26 3.728 0.090 3.366 1.00 25.40 H ATOM 383 HB2 ARG A 26 4.851 -0.909 1.256 1.00 28.33 H ATOM 384 HB3 ARG A 26 3.962 0.293 0.329 1.00 28.33 H ATOM 385 HG2 ARG A 26 2.658 -1.711 2.263 1.00 33.64 H ATOM 386 HG3 ARG A 26 1.805 -0.628 1.169 1.00 33.64 H ATOM 387 HD2 ARG A 26 2.786 -1.768 -0.798 1.00 39.47 H ATOM 388 HD3 ARG A 26 3.762 -2.810 0.222 1.00 39.47 H ATOM 389 HE ARG A 26 1.014 -3.165 -0.535 1.00 43.22 H ATOM 390 HH11 ARG A 26 2.607 -5.474 2.438 1.00 45.61 H ATOM 391 HH12 ARG A 26 3.240 -3.882 2.187 1.00 45.61 H ATOM 392 HH21 ARG A 26 0.761 -6.206 1.196 1.00 47.42 H ATOM 393 HH22 ARG A 26 0.074 -5.227 -0.066 1.00 47.42 H ATOM 394 N LYS A 27 5.495 2.056 3.863 1.00 23.69 N

ATOM 395 CA LYS A 27 6.772 2.646 4.221 1.00 22.74 C ATOM 396 C LYS A 27 7.565 1.619 5.039 1.00 20.75 C ATOM 397 O LYS A 27 7.070 1.087 6.045 1.00 19.32 O ATOM 398 CB LYS A 27 6.659 3.839 5.166 1.00 22.70 C ATOM 399 CG LYS A 27 6.084 5.126 4.594 1.00 24.98 C ATOM 400 CD LYS A 27 5.974 6.129 5.747 1.00 27.16 C ATOM 401 CE LYS A 27 5.569 7.516 5.306 1.00 28.89 C ATOM 402 NZ LYS A 27 5.234 8.299 6.520 1.00 30.73 N1+ATOM 403 H LYS A 27 4.638 2.226 4.414 1.00 23.69 H ATOM 404 HA LYS A 27 7.285 2.939 3.303 1.00 22.74 H ATOM 405 HB2 LYS A 27 7.664 4.071 5.545 1.00 22.70 H ATOM 406 HB3 LYS A 27 6.069 3.539 6.039 1.00 22.70 H ATOM 407 HG2 LYS A 27 6.743 5.515 3.809 1.00 24.98 H ATOM 408 HG3 LYS A 27 5.101 4.950 4.147 1.00 24.98 H ATOM 409 HD2 LYS A 27 5.255 5.755 6.484 1.00 27.16 H ATOM 410 HD3 LYS A 27 6.939 6.195 6.265 1.00 27.16 H ATOM 411 HE2 LYS A 27 4.678 7.517 4.672 1.00 28.89 H ATOM 412 HE3 LYS A 27 6.388 8.037 4.800 1.00 28.89 H ATOM 413 HZ1 LYS A 27 5.184 9.304 6.316 1.00 30.73 H ATOM 414 HZ2 LYS A 27 5.943 8.190 7.301 1.00 30.73 H ATOM 415 HZ3 LYS A 27 4.326 8.016 6.909 1.00 30.73 H ATOM 416 N PRO A 28 8.878 1.401 4.682 1.00 20.78 N ATOM 417 CA PRO A 28 9.775 0.584 5.497 1.00 20.30 C ATOM 418 C PRO A 28 10.347 1.459 6.618 1.00 20.17 C ATOM 419 O PRO A 28 11.515 1.845 6.646 1.00 20.30 O ATOM 420 CB PRO A 28 10.839 0.128 4.502 1.00 19.63 C ATOM 421 CG PRO A 28 10.962 1.315 3.550 1.00 21.61 C ATOM 422 CD PRO A 28 9.542 1.860 3.465 1.00 20.34 C ATOM 423 HA PRO A 28 9.243 -0.263 5.945 1.00 20.30 H ATOM 424 HB2 PRO A 28 10.475 -0.744 3.945 1.00 19.63 H ATOM 425 HB3 PRO A 28 11.795 -0.137 4.963 1.00 19.63 H ATOM 426 HG2 PRO A 28 11.629 2.074 3.974 1.00 21.61 H ATOM 427 HG3 PRO A 28 11.359 1.033 2.571 1.00 21.61 H ATOM 428 HD2 PRO A 28 9.008 1.446 2.604 1.00 20.34 H ATOM 429 HD3 PRO A 28 9.525 2.952 3.410 1.00 20.34 H ATOM 430 N ILE A 29 9.433 1.784 7.610 1.00 19.25 N ATOM 431 CA ILE A 29 9.884 2.583 8.734 1.00 20.25 C ATOM 432 C ILE A 29 10.704 1.716 9.704 1.00 19.31 C ATOM 433 O ILE A 29 10.699 0.484 9.716 1.00 16.87 O ATOM 434 CB ILE A 29 8.777 3.351 9.492 1.00 20.14 C ATOM 435 CG1 ILE A 29 7.820 2.425 10.261 1.00 20.21 C ATOM 436 CG2 ILE A 29 8.026 4.285 8.548 1.00 21.85 C ATOM 437 CD1 ILE A 29 7.092 3.149 11.384 1.00 18.33 C ATOM 438 H ILE A 29 8.471 1.452 7.530 1.00 19.25 H ATOM 439 HA ILE A 29 10.579 3.334 8.331 1.00 20.25 H ATOM 440 HB ILE A 29 9.269 3.994 10.232 1.00 20.14 H ATOM 441 HG12 ILE A 29 8.370 1.602 10.725 1.00 20.21 H ATOM 442 HG13 ILE A 29 7.100 1.972 9.576 1.00 20.21 H ATOM 443 HG21 ILE A 29 7.366 3.720 7.887 1.00 21.85 H ATOM 444 HG22 ILE A 29 8.718 4.870 7.933 1.00 21.85 H ATOM 445 HG23 ILE A 29 7.412 4.993 9.107 1.00 21.85 H ATOM 446 HD11 ILE A 29 7.796 3.463 12.160 1.00 18.33 H ATOM 447 HD12 ILE A 29 6.358 2.481 11.844 1.00 18.33 H ATOM 448 HD13 ILE A 29 6.574 4.043 11.034 1.00 18.33 H ATOM 449 N HIS A 30 11.393 2.496 10.616 1.00 18.64 N ATOM 450 CA HIS A 30 12.087 1.948 11.764 1.00 16.68 C ATOM 451 C HIS A 30 11.215 2.295 12.972 1.00 17.23 C ATOM 452 O HIS A 30 10.389 3.209 12.985 1.00 17.33 O ATOM 453 CB HIS A 30 13.500 2.509 11.970 1.00 16.78 C ATOM 454 CG HIS A 30 14.267 2.686 10.709 1.00 18.70 C ATOM 455 ND1 HIS A 30 14.052 3.769 9.887 1.00 19.44 N ATOM 456 CD2 HIS A 30 15.249 1.958 10.079 1.00 20.00 C ATOM 457 CE1 HIS A 30 14.917 3.666 8.838 1.00 22.28 C ATOM 458 NE2 HIS A 30 15.654 2.579 8.923 1.00 19.84 N ATOM 459 H HIS A 30 11.420 3.543 10.543 1.00 18.64 H ATOM 460 HA HIS A 30 12.119 0.864 11.667 1.00 16.68 H ATOM 461 HB2 HIS A 30 14.056 1.849 12.648 1.00 16.78 H

ATOM 462 HB3 HIS A 30 13.455 3.476 12.486 1.00 16.78 H ATOM 463 HD1 HIS A 30 13.354 4.498 10.053 1.00 19.44 H ATOM 464 HD2 HIS A 30 15.688 1.024 10.402 1.00 20.00 H ATOM 465 HE1 HIS A 30 14.954 4.405 8.050 1.00 22.28 H ATOM 466 N VAL A 31 11.485 1.515 14.077 1.00 16.65 N ATOM 467 CA VAL A 31 10.808 1.736 15.342 1.00 16.12 C ATOM 468 C VAL A 31 11.829 1.540 16.465 1.00 17.18 C ATOM 469 O VAL A 31 12.861 0.881 16.321 1.00 18.36 O ATOM 470 CB VAL A 31 9.586 0.809 15.547 1.00 16.86 C ATOM 471 CG1 VAL A 31 8.546 0.988 14.445 1.00 16.26 C ATOM 472 CG2 VAL A 31 9.959 -0.668 15.644 1.00 13.30 C ATOM 473 H VAL A 31 12.171 0.748 14.022 1.00 16.65 H ATOM 474 HA VAL A 31 10.473 2.780 15.381 1.00 16.12 H ATOM 475 HB VAL A 31 9.108 1.087 16.496 1.00 16.86 H ATOM 476 HG11 VAL A 31 8.888 0.572 13.494 1.00 16.26 H ATOM 477 HG12 VAL A 31 8.340 2.047 14.289 1.00 16.26 H ATOM 478 HG13 VAL A 31 7.607 0.489 14.709 1.00 16.26 H ATOM 479 HG21 VAL A 31 10.410 -1.034 14.716 1.00 13.30 H ATOM 480 HG22 VAL A 31 9.067 -1.267 15.848 1.00 13.30 H ATOM 481 HG23 VAL A 31 10.661 -0.850 16.461 1.00 13.30 H ATOM 482 N VAL A 32 11.407 2.066 17.675 1.00 15.43 N ATOM 483 CA VAL A 32 12.034 1.680 18.938 1.00 17.05 C ATOM 484 C VAL A 32 11.241 0.420 19.337 1.00 17.78 C ATOM 485 O VAL A 32 10.021 0.450 19.517 1.00 18.32 O ATOM 486 CB VAL A 32 11.889 2.762 20.026 1.00 16.21 C ATOM 487 CG1 VAL A 32 12.527 2.295 21.337 1.00 14.82 C ATOM 488 CG2 VAL A 32 12.523 4.088 19.608 1.00 17.79 C ATOM 489 H VAL A 32 10.607 2.693 17.708 1.00 15.43 H ATOM 490 HA VAL A 32 13.087 1.449 18.754 1.00 17.05 H ATOM 491 HB VAL A 32 10.825 2.952 20.215 1.00 16.21 H ATOM 492 HG11 VAL A 32 13.587 2.055 21.200 1.00 14.82 H ATOM 493 HG12 VAL A 32 12.024 1.404 21.726 1.00 14.82 H ATOM 494 HG13 VAL A 32 12.454 3.071 22.105 1.00 14.82 H ATOM 495 HG21 VAL A 32 13.594 3.968 19.413 1.00 17.79 H ATOM 496 HG22 VAL A 32 12.408 4.840 20.396 1.00 17.79 H ATOM 497 HG23 VAL A 32 12.048 4.489 18.707 1.00 17.79 H ATOM 498 N ALA A 33 11.988 -0.731 19.409 1.00 18.82 N ATOM 499 CA ALA A 33 11.399 -2.054 19.616 1.00 20.36 C ATOM 500 C ALA A 33 11.818 -2.563 21.000 1.00 21.24 C ATOM 501 O ALA A 33 12.886 -2.239 21.520 1.00 23.30 O ATOM 502 CB ALA A 33 11.858 -3.010 18.531 1.00 20.00 C ATOM 503 H ALA A 33 13.019 -0.675 19.359 1.00 18.82 H ATOM 504 HA ALA A 33 10.308 -1.972 19.590 1.00 20.36 H ATOM 505 HB1 ALA A 33 11.550 -2.656 17.545 1.00 20.00 H ATOM 506 HB2 ALA A 33 11.437 -4.008 18.682 1.00 20.00 H ATOM 507 HB3 ALA A 33 12.950 -3.095 18.516 1.00 20.00 H ATOM 508 N ALA A 34 10.921 -3.425 21.597 1.00 21.85 N ATOM 509 CA ALA A 34 11.002 -3.771 23.014 1.00 21.61 C ATOM 510 C ALA A 34 11.218 -5.271 23.128 1.00 22.43 C ATOM 511 O ALA A 34 10.474 -6.083 22.569 1.00 20.35 O ATOM 512 CB ALA A 34 9.716 -3.392 23.727 1.00 21.95 C ATOM 513 H ALA A 34 10.181 -3.857 21.032 1.00 21.85 H ATOM 514 HA ALA A 34 11.832 -3.228 23.467 1.00 21.61 H ATOM 515 HB1 ALA A 34 9.506 -2.324 23.611 1.00 21.95 H ATOM 516 HB2 ALA A 34 9.785 -3.618 24.796 1.00 21.95 H ATOM 517 HB3 ALA A 34 8.857 -3.942 23.328 1.00 21.95 H ATOM 518 N ALA A 35 12.327 -5.615 23.872 1.00 24.53 N ATOM 519 CA ALA A 35 12.750 -6.991 24.008 1.00 28.98 C ATOM 520 C ALA A 35 12.100 -7.631 25.245 1.00 32.98 C ATOM 521 O ALA A 35 11.548 -7.015 26.156 1.00 33.21 O ATOM 522 CB ALA A 35 14.267 -7.086 24.067 1.00 27.29 C ATOM 523 H ALA A 35 12.870 -4.888 24.368 1.00 24.53 H ATOM 524 HA ALA A 35 12.395 -7.551 23.135 1.00 28.98 H ATOM 525 HB1 ALA A 35 14.712 -6.710 23.140 1.00 27.29 H ATOM 526 HB2 ALA A 35 14.611 -8.115 24.208 1.00 27.29 H ATOM 527 HB3 ALA A 35 14.663 -6.487 24.890 1.00 27.29 H ATOM 528 N LYS A 36 12.257 -9.011 25.279 1.00 36.46 N

ATOM 529 CA LYS A 36 11.604 -9.816 26.305 1.00 40.12 C ATOM 530 C LYS A 36 12.173 -9.586 27.718 1.00 41.05 C ATOM 531 O LYS A 36 11.608 -10.052 28.707 1.00 42.40 O ATOM 532 CB LYS A 36 11.690 -11.320 25.980 1.00 41.64 C ATOM 533 CG LYS A 36 10.762 -11.726 24.832 1.00 44.01 C ATOM 534 CD LYS A 36 10.968 -13.158 24.320 1.00 45.25 C ATOM 535 CE LYS A 36 10.415 -14.281 25.196 1.00 46.62 C ATOM 536 NZ LYS A 36 11.317 -14.585 26.331 1.00 48.17 N1+ATOM 537 H LYS A 36 12.815 -9.481 24.572 1.00 36.46 H ATOM 538 HA LYS A 36 10.554 -9.499 26.347 1.00 40.12 H ATOM 539 HB2 LYS A 36 11.416 -11.892 26.872 1.00 41.64 H ATOM 540 HB3 LYS A 36 12.726 -11.588 25.738 1.00 41.64 H ATOM 541 HG2 LYS A 36 9.717 -11.588 25.134 1.00 44.01 H ATOM 542 HG3 LYS A 36 10.932 -11.049 23.985 1.00 44.01 H ATOM 543 HD2 LYS A 36 10.443 -13.223 23.357 1.00 45.25 H ATOM 544 HD3 LYS A 36 12.028 -13.328 24.097 1.00 45.25 H ATOM 545 HE2 LYS A 36 10.351 -15.205 24.614 1.00 46.62 H ATOM 546 HE3 LYS A 36 9.429 -14.051 25.610 1.00 46.62 H ATOM 547 HZ1 LYS A 36 11.146 -15.529 26.705 1.00 48.17 H ATOM 548 HZ2 LYS A 36 11.184 -13.920 27.104 1.00 48.17 H ATOM 549 HZ3 LYS A 36 12.306 -14.517 26.054 1.00 48.17 H ATOM 550 N ASP A 37 13.359 -8.890 27.779 1.00 42.64 N ATOM 551 CA ASP A 37 14.025 -8.534 29.027 1.00 43.41 C ATOM 552 C ASP A 37 13.583 -7.158 29.558 1.00 43.35 C ATOM 553 O ASP A 37 13.999 -6.710 30.627 1.00 44.60 O ATOM 554 CB ASP A 37 15.537 -8.607 28.876 1.00 44.88 C ATOM 555 CG ASP A 37 16.183 -7.641 27.892 1.00 45.40 C ATOM 556 OD1 ASP A 37 15.448 -6.736 27.379 1.00 46.01 O ATOM 557 OD2 ASP A 37 17.407 -7.851 27.670 1.00 47.65 O1-ATOM 558 H ASP A 37 13.786 -8.562 26.917 1.00 42.64 H ATOM 559 HA ASP A 37 13.714 -9.261 29.788 1.00 43.41 H ATOM 560 HB2 ASP A 37 15.817 -9.624 28.570 1.00 44.88 H ATOM 561 HB3 ASP A 37 16.010 -8.426 29.850 1.00 44.88 H ATOM 562 N GLY A 38 12.730 -6.460 28.731 1.00 42.54 N ATOM 563 CA GLY A 38 12.265 -5.133 29.045 1.00 40.29 C ATOM 564 C GLY A 38 13.128 -4.023 28.461 1.00 37.93 C ATOM 565 O GLY A 38 12.801 -2.841 28.599 1.00 37.93 O ATOM 566 H GLY A 38 12.428 -6.874 27.846 1.00 42.54 H ATOM 567 HA2 GLY A 38 11.257 -5.035 28.629 1.00 40.29 H ATOM 568 HA3 GLY A 38 12.219 -4.998 30.131 1.00 40.29 H ATOM 569 N THR A 39 14.264 -4.403 27.778 1.00 34.61 N ATOM 570 CA THR A 39 15.112 -3.403 27.147 1.00 30.87 C ATOM 571 C THR A 39 14.471 -2.966 25.818 1.00 27.56 C ATOM 572 O THR A 39 13.805 -3.712 25.096 1.00 24.89 O ATOM 573 CB THR A 39 16.564 -3.856 26.906 1.00 31.51 C ATOM 574 OG1 THR A 39 16.625 -5.041 26.106 1.00 32.04 O ATOM 575 CG2 THR A 39 17.327 -4.084 28.207 1.00 31.75 C ATOM 576 H THR A 39 14.519 -5.406 27.694 1.00 34.61 H ATOM 577 HA THR A 39 15.132 -2.526 27.808 1.00 30.87 H ATOM 578 HB THR A 39 17.093 -3.081 26.339 1.00 31.51 H ATOM 579 HG21 THR A 39 17.385 -3.163 28.795 1.00 31.75 H ATOM 580 HG22 THR A 39 18.345 -4.428 27.995 1.00 31.75 H ATOM 581 HG23 THR A 39 16.857 -4.856 28.823 1.00 31.75 H ATOM 582 HG1 THR A 39 16.167 -5.769 26.632 1.00 32.04 H ATOM 583 N LEU A 40 14.752 -1.648 25.493 1.00 24.80 N ATOM 584 CA LEU A 40 14.294 -1.022 24.261 1.00 21.66 C ATOM 585 C LEU A 40 15.495 -0.919 23.310 1.00 22.24 C ATOM 586 O LEU A 40 16.592 -0.509 23.689 1.00 21.91 O ATOM 587 CB LEU A 40 13.755 0.396 24.499 1.00 19.32 C ATOM 588 CG LEU A 40 12.530 0.504 25.425 1.00 18.15 C ATOM 589 CD1 LEU A 40 12.068 1.964 25.498 1.00 19.31 C ATOM 590 CD2 LEU A 40 11.367 -0.376 24.976 1.00 20.93 C ATOM 591 H LEU A 40 15.323 -1.078 26.107 1.00 24.80 H ATOM 592 HA LEU A 40 13.525 -1.649 23.810 1.00 21.66 H ATOM 593 HB2 LEU A 40 13.510 0.837 23.527 1.00 19.32 H ATOM 594 HB3 LEU A 40 14.557 1.023 24.914 1.00 19.32 H ATOM 595 HG LEU A 40 12.823 0.192 26.435 1.00 18.15 H

ATOM 596 HD11 LEU A 40 11.752 2.331 24.516 1.00 19.31 H ATOM 597 HD12 LEU A 40 12.875 2.611 25.858 1.00 19.31 H ATOM 598 HD13 LEU A 40 11.221 2.072 26.183 1.00 19.31 H ATOM 599 HD21 LEU A 40 11.105 -0.190 23.929 1.00 20.93 H ATOM 600 HD22 LEU A 40 10.479 -0.189 25.588 1.00 20.93 H ATOM 601 HD23 LEU A 40 11.614 -1.435 25.090 1.00 20.93 H ATOM 602 N HIS A 41 15.226 -1.281 22.004 1.00 21.74 N ATOM 603 CA HIS A 41 16.260 -1.321 20.964 1.00 21.96 C ATOM 604 C HIS A 41 15.721 -0.660 19.688 1.00 22.27 C ATOM 605 O HIS A 41 14.522 -0.439 19.511 1.00 23.04 O ATOM 606 CB HIS A 41 16.645 -2.771 20.616 1.00 23.09 C ATOM 607 CG HIS A 41 17.182 -3.532 21.770 1.00 25.64 C ATOM 608 ND1 HIS A 41 18.537 -3.635 21.990 1.00 26.09 N ATOM 609 CD2 HIS A 41 16.479 -4.193 22.753 1.00 27.34 C ATOM 610 CE1 HIS A 41 18.643 -4.293 23.127 1.00 28.07 C ATOM 611 NE2 HIS A 41 17.420 -4.615 23.647 1.00 29.88 N ATOM 612 H HIS A 41 14.270 -1.578 21.738 1.00 21.74 H ATOM 613 HA HIS A 41 17.140 -0.762 21.302 1.00 21.96 H ATOM 614 HB2 HIS A 41 17.396 -2.776 19.817 1.00 23.09 H ATOM 615 HB3 HIS A 41 15.772 -3.301 20.211 1.00 23.09 H ATOM 616 HD2 HIS A 41 15.420 -4.329 22.927 1.00 27.34 H ATOM 617 HE2 HIS A 41 17.232 -5.068 24.545 1.00 29.88 H ATOM 618 HE1 HIS A 41 19.561 -4.548 23.637 1.00 28.07 H ATOM 619 N ALA A 42 16.667 -0.429 18.705 1.00 19.59 N ATOM 620 CA ALA A 42 16.263 -0.054 17.350 1.00 18.59 C ATOM 621 C ALA A 42 16.101 -1.343 16.527 1.00 18.54 C ATOM 622 O ALA A 42 16.901 -2.284 16.605 1.00 19.90 O ATOM 623 CB ALA A 42 17.300 0.845 16.694 1.00 18.45 C ATOM 624 H ALA A 42 17.657 -0.542 18.904 1.00 19.59 H ATOM 625 HA ALA A 42 15.307 0.477 17.400 1.00 18.59 H ATOM 626 HB1 ALA A 42 17.440 1.764 17.274 1.00 18.45 H ATOM 627 HB2 ALA A 42 16.991 1.122 15.680 1.00 18.45 H ATOM 628 HB3 ALA A 42 18.273 0.346 16.621 1.00 18.45 H ATOM 629 N ARG A 43 15.004 -1.328 15.676 1.00 17.90 N ATOM 630 CA ARG A 43 14.764 -2.350 14.646 1.00 18.72 C ATOM 631 C ARG A 43 13.917 -1.716 13.482 1.00 18.43 C ATOM 632 O ARG A 43 13.193 -0.724 13.653 1.00 19.22 O ATOM 633 CB ARG A 43 14.033 -3.588 15.217 1.00 17.50 C ATOM 634 CG ARG A 43 14.818 -4.477 16.208 1.00 17.03 C ATOM 635 CD ARG A 43 16.018 -5.201 15.596 1.00 18.07 C ATOM 636 NE ARG A 43 16.758 -6.019 16.569 1.00 18.01 N ATOM 637 CZ ARG A 43 17.741 -5.623 17.406 1.00 18.61 C ATOM 638 NH1 ARG A 43 18.075 -4.327 17.577 1.00 15.01 N ATOM 639 NH2 ARG A 43 18.406 -6.581 18.088 1.00 16.40 N1+ATOM 640 H ARG A 43 14.305 -0.575 15.750 1.00 17.90 H ATOM 641 HA ARG A 43 15.742 -2.634 14.248 1.00 18.72 H ATOM 642 HB2 ARG A 43 13.687 -4.225 14.394 1.00 17.50 H ATOM 643 HB3 ARG A 43 13.122 -3.246 15.723 1.00 17.50 H ATOM 644 HG2 ARG A 43 15.119 -3.900 17.087 1.00 17.03 H ATOM 645 HG3 ARG A 43 14.130 -5.237 16.600 1.00 17.03 H ATOM 646 HD2 ARG A 43 15.676 -5.881 14.807 1.00 18.07 H ATOM 647 HD3 ARG A 43 16.725 -4.512 15.125 1.00 18.07 H ATOM 648 HE ARG A 43 16.715 -7.082 16.574 1.00 18.01 H ATOM 649 HH11 ARG A 43 18.862 -4.078 18.162 1.00 15.01 H ATOM 650 HH12 ARG A 43 17.549 -3.562 17.119 1.00 15.01 H ATOM 651 HH21 ARG A 43 19.132 -6.445 18.773 1.00 16.40 H ATOM 652 HH22 ARG A 43 18.059 -7.547 17.824 1.00 16.40 H ATOM 653 N PRO A 44 14.004 -2.335 12.240 1.00 18.38 N ATOM 654 CA PRO A 44 13.113 -1.988 11.122 1.00 18.15 C ATOM 655 C PRO A 44 11.772 -2.760 11.132 1.00 18.91 C ATOM 656 O PRO A 44 11.612 -3.816 11.751 1.00 17.20 O ATOM 657 CB PRO A 44 13.925 -2.379 9.887 1.00 17.55 C ATOM 658 CG PRO A 44 14.688 -3.612 10.358 1.00 19.26 C ATOM 659 CD PRO A 44 15.008 -3.308 11.816 1.00 18.04 C ATOM 660 HA PRO A 44 12.906 -0.920 11.127 1.00 18.15 H ATOM 661 HB2 PRO A 44 14.637 -1.582 9.641 1.00 17.55 H ATOM 662 HB3 PRO A 44 13.319 -2.585 9.000 1.00 17.55 H

ATOM 663 HG2 PRO A 44 14.042 -4.492 10.286 1.00 19.26 H ATOM 664 HG3 PRO A 44 15.586 -3.808 9.765 1.00 19.26 H ATOM 665 HD2 PRO A 44 15.992 -2.835 11.913 1.00 18.04 H ATOM 666 HD3 PRO A 44 14.984 -4.195 12.449 1.00 18.04 H ATOM 667 N VAL A 45 10.790 -2.201 10.325 1.00 19.59 N ATOM 668 CA VAL A 45 9.542 -2.892 9.972 1.00 20.17 C ATOM 669 C VAL A 45 9.798 -3.592 8.624 1.00 22.24 C ATOM 670 O VAL A 45 10.156 -2.975 7.620 1.00 23.24 O ATOM 671 CB VAL A 45 8.361 -1.904 9.842 1.00 21.56 C ATOM 672 CG1 VAL A 45 7.089 -2.588 9.337 1.00 21.91 C ATOM 673 CG2 VAL A 45 8.053 -1.245 11.187 1.00 20.11 C ATOM 674 H VAL A 45 10.923 -1.260 9.925 1.00 19.59 H ATOM 675 HA VAL A 45 9.326 -3.637 10.739 1.00 20.17 H ATOM 676 HB VAL A 45 8.620 -1.114 9.125 1.00 21.56 H ATOM 677 HG11 VAL A 45 6.802 -3.413 9.997 1.00 21.91 H ATOM 678 HG12 VAL A 45 7.220 -2.984 8.325 1.00 21.91 H ATOM 679 HG13 VAL A 45 6.256 -1.878 9.299 1.00 21.91 H ATOM 680 HG21 VAL A 45 7.731 -1.991 11.919 1.00 20.11 H ATOM 681 HG22 VAL A 45 7.245 -0.513 11.087 1.00 20.11 H ATOM 682 HG23 VAL A 45 8.928 -0.727 11.587 1.00 20.11 H ATOM 683 N VAL A 46 9.577 -4.964 8.650 1.00 22.41 N ATOM 684 CA VAL A 46 9.829 -5.811 7.480 1.00 22.68 C ATOM 685 C VAL A 46 8.548 -6.241 6.736 1.00 23.33 C ATOM 686 O VAL A 46 8.593 -6.740 5.610 1.00 22.89 O ATOM 687 CB VAL A 46 10.724 -7.029 7.798 1.00 22.80 C ATOM 688 CG1 VAL A 46 12.148 -6.582 8.135 1.00 20.00 C ATOM 689 CG2 VAL A 46 10.179 -7.922 8.914 1.00 23.98 C ATOM 690 H VAL A 46 9.202 -5.405 9.504 1.00 22.41 H ATOM 691 HA VAL A 46 10.363 -5.195 6.742 1.00 22.68 H ATOM 692 HB VAL A 46 10.787 -7.650 6.894 1.00 22.80 H ATOM 693 HG11 VAL A 46 12.171 -5.953 9.031 1.00 20.00 H ATOM 694 HG12 VAL A 46 12.583 -6.008 7.310 1.00 20.00 H ATOM 695 HG13 VAL A 46 12.791 -7.449 8.312 1.00 20.00 H ATOM 696 HG21 VAL A 46 10.222 -7.427 9.888 1.00 23.98 H ATOM 697 HG22 VAL A 46 10.774 -8.839 8.993 1.00 23.98 H ATOM 698 HG23 VAL A 46 9.145 -8.218 8.717 1.00 23.98 H ATOM 699 N SER A 47 7.369 -6.074 7.429 1.00 24.92 N ATOM 700 CA SER A 47 6.070 -6.325 6.820 1.00 25.45 C ATOM 701 C SER A 47 4.968 -5.565 7.575 1.00 26.10 C ATOM 702 O SER A 47 5.161 -4.968 8.636 1.00 25.69 O ATOM 703 CB SER A 47 5.691 -7.804 6.692 1.00 26.95 C ATOM 704 OG SER A 47 4.637 -7.941 5.724 1.00 28.94 O ATOM 705 H SER A 47 7.421 -5.743 8.392 1.00 24.92 H ATOM 706 HA SER A 47 6.121 -5.900 5.814 1.00 25.45 H ATOM 707 HB2 SER A 47 5.312 -8.202 7.633 1.00 26.95 H ATOM 708 HB3 SER A 47 6.536 -8.412 6.358 1.00 26.95 H ATOM 709 HG SER A 47 4.408 -8.892 5.722 1.00 28.94 H ATOM 710 N TRP A 48 3.749 -5.622 6.920 1.00 25.28 N ATOM 711 CA TRP A 48 2.621 -4.732 7.172 1.00 24.48 C ATOM 712 C TRP A 48 1.350 -5.499 6.772 1.00 24.99 C ATOM 713 O TRP A 48 1.300 -6.110 5.697 1.00 24.48 O ATOM 714 CB TRP A 48 2.621 -3.495 6.245 1.00 23.36 C ATOM 715 CG TRP A 48 3.914 -2.789 5.967 1.00 23.66 C ATOM 716 CD1 TRP A 48 4.343 -1.605 6.533 1.00 21.39 C ATOM 717 CD2 TRP A 48 4.889 -3.137 4.973 1.00 23.48 C ATOM 718 NE1 TRP A 48 5.485 -1.194 5.896 1.00 20.77 N ATOM 719 CE2 TRP A 48 5.847 -2.124 4.947 1.00 22.24 C ATOM 720 CE3 TRP A 48 5.044 -4.223 4.082 1.00 24.78 C ATOM 721 CZ2 TRP A 48 6.942 -2.142 4.075 1.00 22.40 C ATOM 722 CZ3 TRP A 48 6.144 -4.267 3.219 1.00 23.58 C ATOM 723 CH2 TRP A 48 7.077 -3.235 3.216 1.00 22.68 C ATOM 724 H TRP A 48 3.648 -6.343 6.195 1.00 25.28 H ATOM 725 HA TRP A 48 2.614 -4.438 8.224 1.00 24.48 H ATOM 726 HB2 TRP A 48 1.904 -2.775 6.653 1.00 23.36 H ATOM 727 HB3 TRP A 48 2.205 -3.759 5.261 1.00 23.36 H ATOM 728 HD1 TRP A 48 3.909 -0.996 7.310 1.00 21.39 H ATOM 729 HE1 TRP A 48 5.995 -0.330 6.085 1.00 20.77 H

ATOM 730 HE3 TRP A 48 4.350 -5.057 4.111 1.00 24.78 H ATOM 731 HZ2 TRP A 48 7.669 -1.338 4.065 1.00 22.40 H ATOM 732 HZ3 TRP A 48 6.287 -5.122 2.563 1.00 23.58 H ATOM 733 HH2 TRP A 48 7.933 -3.286 2.546 1.00 22.68 H ATOM 734 N PHE A 49 0.283 -5.398 7.643 1.00 23.71 N ATOM 735 CA PHE A 49 -1.015 -6.013 7.338 1.00 25.44 C ATOM 736 C PHE A 49 -2.150 -5.084 7.801 1.00 24.20 C ATOM 737 O PHE A 49 -2.121 -4.528 8.900 1.00 22.93 O ATOM 738 CB PHE A 49 -1.184 -7.354 8.078 1.00 26.03 C ATOM 739 CG PHE A 49 -0.219 -8.431 7.642 1.00 27.55 C ATOM 740 CD1 PHE A 49 0.968 -8.660 8.355 1.00 28.32 C ATOM 741 CD2 PHE A 49 -0.490 -9.201 6.502 1.00 27.00 C ATOM 742 CE1 PHE A 49 1.869 -9.642 7.936 1.00 29.03 C ATOM 743 CE2 PHE A 49 0.411 -10.185 6.089 1.00 28.45 C ATOM 744 CZ PHE A 49 1.586 -10.408 6.806 1.00 28.16 C ATOM 745 H PHE A 49 0.370 -4.928 8.556 1.00 23.71 H ATOM 746 HA PHE A 49 -1.091 -6.165 6.255 1.00 25.44 H ATOM 747 HB2 PHE A 49 -2.208 -7.728 7.945 1.00 26.03 H ATOM 748 HB3 PHE A 49 -1.074 -7.199 9.159 1.00 26.03 H ATOM 749 HD1 PHE A 49 1.202 -8.073 9.241 1.00 28.32 H ATOM 750 HD2 PHE A 49 -1.402 -9.031 5.934 1.00 27.00 H ATOM 751 HE1 PHE A 49 2.789 -9.817 8.491 1.00 29.03 H ATOM 752 HE2 PHE A 49 0.199 -10.778 5.205 1.00 28.45 H ATOM 753 HZ PHE A 49 2.281 -11.183 6.490 1.00 28.16 H ATOM 754 N ASP A 50 -3.213 -4.989 6.912 1.00 24.18 N ATOM 755 CA ASP A 50 -4.484 -4.307 7.231 1.00 24.88 C ATOM 756 C ASP A 50 -5.393 -5.477 7.657 1.00 25.49 C ATOM 757 O ASP A 50 -5.575 -6.467 6.946 1.00 25.58 O ATOM 758 CB ASP A 50 -5.018 -3.530 6.028 1.00 25.62 C ATOM 759 CG ASP A 50 -6.163 -2.567 6.391 1.00 26.95 C ATOM 760 OD1 ASP A 50 -6.977 -3.002 7.261 1.00 26.74 O ATOM 761 OD2 ASP A 50 -6.146 -1.452 5.771 1.00 27.23 O1-ATOM 762 H ASP A 50 -3.168 -5.445 6.007 1.00 24.18 H ATOM 763 HA ASP A 50 -4.323 -3.643 8.082 1.00 24.88 H ATOM 764 HB2 ASP A 50 -5.389 -4.212 5.254 1.00 25.62 H ATOM 765 HB3 ASP A 50 -4.203 -2.947 5.581 1.00 25.62 H ATOM 766 N GLN A 51 -5.914 -5.350 8.930 1.00 25.76 N ATOM 767 CA GLN A 51 -6.695 -6.394 9.572 1.00 26.69 C ATOM 768 C GLN A 51 -8.200 -6.170 9.274 1.00 27.25 C ATOM 769 O GLN A 51 -9.063 -6.934 9.726 1.00 26.63 O ATOM 770 CB GLN A 51 -6.413 -6.434 11.086 1.00 28.61 C ATOM 771 CG GLN A 51 -5.146 -7.216 11.457 1.00 31.38 C ATOM 772 CD GLN A 51 -5.389 -8.703 11.649 1.00 34.73 C ATOM 773 NE2 GLN A 51 -4.337 -9.379 12.201 1.00 37.50 N ATOM 774 OE1 GLN A 51 -6.443 -9.279 11.371 1.00 37.92 O ATOM 775 H GLN A 51 -5.815 -4.448 9.428 1.00 25.76 H ATOM 776 HA GLN A 51 -6.444 -7.359 9.116 1.00 26.69 H ATOM 777 HB2 GLN A 51 -7.266 -6.837 11.636 1.00 28.61 H ATOM 778 HB3 GLN A 51 -6.296 -5.415 11.464 1.00 28.61 H ATOM 779 HG2 GLN A 51 -4.358 -7.077 10.708 1.00 31.38 H ATOM 780 HG3 GLN A 51 -4.766 -6.825 12.409 1.00 31.38 H ATOM 781 HE21 GLN A 51 -4.400 -10.380 12.326 1.00 37.50 H ATOM 782 HE22 GLN A 51 -3.452 -8.939 12.555 1.00 37.50 H ATOM 783 N GLY A 52 -8.505 -5.089 8.476 1.00 27.47 N ATOM 784 CA GLY A 52 -9.850 -4.751 8.074 1.00 28.66 C ATOM 785 C GLY A 52 -10.549 -3.873 9.108 1.00 29.81 C ATOM 786 O GLY A 52 -10.005 -3.444 10.128 1.00 28.45 O ATOM 787 H GLY A 52 -7.753 -4.463 8.134 1.00 27.47 H ATOM 788 HA2 GLY A 52 -9.791 -4.206 7.127 1.00 28.66 H ATOM 789 HA3 GLY A 52 -10.431 -5.667 7.930 1.00 28.66 H ATOM 790 N THR A 53 -11.860 -3.595 8.767 1.00 30.13 N ATOM 791 CA THR A 53 -12.712 -2.706 9.561 1.00 31.53 C ATOM 792 C THR A 53 -13.159 -3.434 10.827 1.00 30.91 C ATOM 793 O THR A 53 -13.755 -4.513 10.779 1.00 30.40 O ATOM 794 CB THR A 53 -13.989 -2.318 8.786 1.00 33.34 C ATOM 795 OG1 THR A 53 -13.689 -2.234 7.391 1.00 36.07 O ATOM 796 CG2 THR A 53 -14.551 -0.982 9.259 1.00 34.99 C

ATOM 797 H THR A 53 -12.260 -3.964 7.907 1.00 30.13 H ATOM 798 HA THR A 53 -12.118 -1.825 9.794 1.00 31.53 H ATOM 799 HB THR A 53 -14.762 -3.088 8.889 1.00 33.34 H ATOM 800 HG21 THR A 53 -14.806 -1.007 10.323 1.00 34.99 H ATOM 801 HG22 THR A 53 -15.453 -0.724 8.694 1.00 34.99 H ATOM 802 HG23 THR A 53 -13.833 -0.172 9.087 1.00 34.99 H ATOM 803 HG1 THR A 53 -14.494 -1.944 6.926 1.00 36.07 H ATOM 804 N ARG A 54 -12.876 -2.770 12.010 1.00 29.99 N ATOM 805 CA ARG A 54 -13.183 -3.353 13.313 1.00 28.93 C ATOM 806 C ARG A 54 -13.419 -2.202 14.326 1.00 26.40 C ATOM 807 O ARG A 54 -13.239 -1.017 14.036 1.00 23.83 O ATOM 808 CB ARG A 54 -12.108 -4.339 13.814 1.00 31.18 C ATOM 809 CG ARG A 54 -11.727 -5.444 12.825 1.00 37.65 C ATOM 810 CD ARG A 54 -10.753 -6.481 13.388 1.00 40.74 C ATOM 811 NE ARG A 54 -10.136 -7.227 12.280 1.00 45.55 N ATOM 812 CZ ARG A 54 -9.412 -8.361 12.379 1.00 47.25 C ATOM 813 NH1 ARG A 54 -9.225 -8.998 13.549 1.00 49.57 N ATOM 814 NH2 ARG A 54 -8.825 -8.837 11.266 1.00 47.96 N1+ATOM 815 H ARG A 54 -12.462 -1.823 11.991 1.00 29.99 H ATOM 816 HA ARG A 54 -14.130 -3.896 13.218 1.00 28.93 H ATOM 817 HB2 ARG A 54 -12.488 -4.816 14.720 1.00 31.18 H ATOM 818 HB3 ARG A 54 -11.210 -3.785 14.101 1.00 31.18 H ATOM 819 HG2 ARG A 54 -12.625 -5.973 12.489 1.00 37.65 H ATOM 820 HG3 ARG A 54 -11.270 -4.990 11.941 1.00 37.65 H ATOM 821 HD2 ARG A 54 -9.950 -5.995 13.950 1.00 40.74 H ATOM 822 HD3 ARG A 54 -11.289 -7.182 14.029 1.00 40.74 H ATOM 823 HE ARG A 54 -10.124 -6.814 11.343 1.00 45.55 H ATOM 824 HH11 ARG A 54 -8.605 -9.795 13.598 1.00 49.57 H ATOM 825 HH12 ARG A 54 -9.653 -8.665 14.400 1.00 49.57 H ATOM 826 HH21 ARG A 54 -7.944 -9.380 11.329 1.00 47.96 H ATOM 827 HH22 ARG A 54 -8.933 -8.266 10.412 1.00 47.96 H ATOM 828 N ASP A 55 -13.871 -2.618 15.568 1.00 24.02 N ATOM 829 CA ASP A 55 -14.131 -1.688 16.671 1.00 24.32 C ATOM 830 C ASP A 55 -12.821 -1.475 17.427 1.00 22.32 C ATOM 831 O ASP A 55 -12.025 -2.390 17.635 1.00 21.82 O ATOM 832 CB ASP A 55 -15.146 -2.230 17.673 1.00 27.37 C ATOM 833 CG ASP A 55 -16.386 -2.506 16.882 1.00 30.91 C ATOM 834 OD1 ASP A 55 -16.984 -1.526 16.347 1.00 32.68 O ATOM 835 OD2 ASP A 55 -16.678 -3.722 16.664 1.00 34.10 O1-ATOM 836 H ASP A 55 -14.028 -3.603 15.762 1.00 24.02 H ATOM 837 HA ASP A 55 -14.467 -0.744 16.237 1.00 24.32 H ATOM 838 HB2 ASP A 55 -15.356 -1.499 18.459 1.00 27.37 H ATOM 839 HB3 ASP A 55 -14.787 -3.146 18.157 1.00 27.37 H ATOM 840 N VAL A 56 -12.638 -0.191 17.889 1.00 21.19 N ATOM 841 CA VAL A 56 -11.475 0.203 18.673 1.00 20.69 C ATOM 842 C VAL A 56 -11.944 0.889 19.969 1.00 20.02 C ATOM 843 O VAL A 56 -13.050 1.421 20.072 1.00 21.68 O ATOM 844 CB VAL A 56 -10.493 1.075 17.855 1.00 20.65 C ATOM 845 CG1 VAL A 56 -9.927 0.287 16.668 1.00 17.07 C ATOM 846 CG2 VAL A 56 -11.108 2.386 17.355 1.00 19.52 C ATOM 847 H VAL A 56 -13.344 0.534 17.672 1.00 21.19 H ATOM 848 HA VAL A 56 -10.951 -0.710 18.978 1.00 20.69 H ATOM 849 HB VAL A 56 -9.651 1.349 18.503 1.00 20.65 H ATOM 850 HG11 VAL A 56 -10.712 -0.025 15.972 1.00 17.07 H ATOM 851 HG12 VAL A 56 -9.399 -0.608 17.014 1.00 17.07 H ATOM 852 HG13 VAL A 56 -9.220 0.894 16.097 1.00 17.07 H ATOM 853 HG21 VAL A 56 -11.898 2.209 16.618 1.00 19.52 H ATOM 854 HG22 VAL A 56 -10.344 3.005 16.871 1.00 19.52 H ATOM 855 HG23 VAL A 56 -11.526 2.971 18.180 1.00 19.52 H ATOM 856 N ILE A 57 -10.986 0.874 20.969 1.00 18.94 N ATOM 857 CA ILE A 57 -11.170 1.440 22.303 1.00 18.12 C ATOM 858 C ILE A 57 -9.976 2.366 22.591 1.00 19.43 C ATOM 859 O ILE A 57 -8.888 2.258 22.020 1.00 15.83 O ATOM 860 CB ILE A 57 -11.317 0.375 23.419 1.00 19.16 C ATOM 861 CG1 ILE A 57 -10.089 -0.552 23.539 1.00 19.37 C ATOM 862 CG2 ILE A 57 -12.605 -0.433 23.228 1.00 20.05 C ATOM 863 CD1 ILE A 57 -10.033 -1.288 24.872 1.00 17.81 C

ATOM 864 H ILE A 57 -10.058 0.461 20.762 1.00 18.94 H ATOM 865 HA ILE A 57 -12.071 2.065 22.283 1.00 18.12 H ATOM 866 HB ILE A 57 -11.414 0.912 24.371 1.00 19.16 H ATOM 867 HG12 ILE A 57 -9.163 0.025 23.454 1.00 19.37 H ATOM 868 HG13 ILE A 57 -10.084 -1.281 22.721 1.00 19.37 H ATOM 869 HG21 ILE A 57 -12.559 -1.059 22.331 1.00 20.05 H ATOM 870 HG22 ILE A 57 -13.468 0.233 23.134 1.00 20.05 H ATOM 871 HG23 ILE A 57 -12.794 -1.088 24.084 1.00 20.05 H ATOM 872 HD11 ILE A 57 -10.050 -0.583 25.710 1.00 17.81 H ATOM 873 HD12 ILE A 57 -9.105 -1.864 24.944 1.00 17.81 H ATOM 874 HD13 ILE A 57 -10.870 -1.981 24.987 1.00 17.81 H ATOM 875 N GLY A 58 -10.227 3.302 23.579 1.00 17.68 N ATOM 876 CA GLY A 58 -9.235 4.294 23.948 1.00 16.25 C ATOM 877 C GLY A 58 -8.821 4.103 25.399 1.00 16.23 C ATOM 878 O GLY A 58 -9.653 3.992 26.305 1.00 17.54 O ATOM 879 H GLY A 58 -11.127 3.295 24.080 1.00 17.68 H ATOM 880 HA2 GLY A 58 -8.372 4.252 23.279 1.00 16.25 H ATOM 881 HA3 GLY A 58 -9.690 5.282 23.849 1.00 16.25 H ATOM 882 N LEU A 59 -7.450 4.121 25.598 1.00 14.55 N ATOM 883 CA LEU A 59 -6.842 4.097 26.927 1.00 15.86 C ATOM 884 C LEU A 59 -6.004 5.386 27.025 1.00 16.51 C ATOM 885 O LEU A 59 -5.006 5.575 26.323 1.00 17.08 O ATOM 886 CB LEU A 59 -5.931 2.873 27.109 1.00 17.08 C ATOM 887 CG LEU A 59 -6.642 1.508 27.027 1.00 18.33 C ATOM 888 CD1 LEU A 59 -5.609 0.378 27.063 1.00 21.05 C ATOM 889 CD2 LEU A 59 -7.647 1.311 28.159 1.00 19.42 C ATOM 890 H LEU A 59 -6.813 4.158 24.784 1.00 14.55 H ATOM 891 HA LEU A 59 -7.622 4.110 27.694 1.00 15.86 H ATOM 892 HB2 LEU A 59 -5.412 2.957 28.073 1.00 17.08 H ATOM 893 HB3 LEU A 59 -5.148 2.897 26.343 1.00 17.08 H ATOM 894 HG LEU A 59 -7.179 1.436 26.073 1.00 18.33 H ATOM 895 HD11 LEU A 59 -5.017 0.407 27.983 1.00 21.05 H ATOM 896 HD12 LEU A 59 -4.923 0.455 26.214 1.00 21.05 H ATOM 897 HD13 LEU A 59 -6.098 -0.600 27.006 1.00 21.05 H ATOM 898 HD21 LEU A 59 -7.164 1.394 29.138 1.00 19.42 H ATOM 899 HD22 LEU A 59 -8.117 0.324 28.097 1.00 19.42 H ATOM 900 HD23 LEU A 59 -8.444 2.056 28.108 1.00 19.42 H ATOM 901 N ARG A 60 -6.511 6.326 27.907 1.00 15.23 N ATOM 902 CA ARG A 60 -5.931 7.664 28.093 1.00 16.74 C ATOM 903 C ARG A 60 -4.923 7.605 29.252 1.00 18.84 C ATOM 904 O ARG A 60 -5.211 7.131 30.355 1.00 18.69 O ATOM 905 CB ARG A 60 -7.054 8.652 28.441 1.00 17.69 C ATOM 906 CG ARG A 60 -6.629 10.078 28.809 1.00 21.00 C ATOM 907 CD ARG A 60 -6.128 10.901 27.632 1.00 22.75 C ATOM 908 NE ARG A 60 -7.206 11.171 26.675 1.00 24.10 N ATOM 909 CZ ARG A 60 -6.976 11.573 25.400 1.00 28.42 C ATOM 910 NH1 ARG A 60 -5.744 11.896 24.957 1.00 28.54 N ATOM 911 NH2 ARG A 60 -8.018 11.653 24.540 1.00 27.50 N1+ATOM 912 H ARG A 60 -7.324 6.081 28.492 1.00 15.23 H ATOM 913 HA ARG A 60 -5.433 7.961 27.167 1.00 16.74 H ATOM 914 HB2 ARG A 60 -7.587 8.252 29.306 1.00 17.69 H ATOM 915 HB3 ARG A 60 -7.786 8.676 27.624 1.00 17.69 H ATOM 916 HG2 ARG A 60 -7.499 10.585 29.238 1.00 21.00 H ATOM 917 HG3 ARG A 60 -5.865 10.061 29.593 1.00 21.00 H ATOM 918 HD2 ARG A 60 -5.759 11.864 27.996 1.00 22.75 H ATOM 919 HD3 ARG A 60 -5.328 10.367 27.122 1.00 22.75 H ATOM 920 HE ARG A 60 -8.171 10.990 26.934 1.00 24.10 H ATOM 921 HH11 ARG A 60 -5.553 12.142 23.997 1.00 28.54 H ATOM 922 HH12 ARG A 60 -4.924 12.004 25.587 1.00 28.54 H ATOM 923 HH21 ARG A 60 -7.885 11.934 23.577 1.00 27.50 H ATOM 924 HH22 ARG A 60 -8.973 11.450 24.816 1.00 27.50 H ATOM 925 N ILE A 61 -3.699 8.184 28.980 1.00 19.25 N ATOM 926 CA ILE A 61 -2.592 8.167 29.937 1.00 21.51 C ATOM 927 C ILE A 61 -2.643 9.518 30.675 1.00 23.38 C ATOM 928 O ILE A 61 -2.838 10.590 30.092 1.00 24.71 O ATOM 929 CB ILE A 61 -1.232 7.974 29.222 1.00 21.71 C ATOM 930 CG1 ILE A 61 -1.213 6.773 28.246 1.00 23.91 C

ATOM 931 CG2 ILE A 61 -0.081 7.857 30.229 1.00 20.26 C ATOM 932 CD1 ILE A 61 -1.533 5.424 28.876 1.00 24.59 C ATOM 933 H ILE A 61 -3.539 8.679 28.088 1.00 19.25 H ATOM 934 HA ILE A 61 -2.760 7.361 30.657 1.00 21.51 H ATOM 935 HB ILE A 61 -1.032 8.869 28.618 1.00 21.71 H ATOM 936 HG12 ILE A 61 -0.224 6.712 27.775 1.00 23.91 H ATOM 937 HG13 ILE A 61 -1.921 6.951 27.428 1.00 23.91 H ATOM 938 HG21 ILE A 61 -0.261 7.060 30.957 1.00 20.26 H ATOM 939 HG22 ILE A 61 0.058 8.792 30.780 1.00 20.26 H ATOM 940 HG23 ILE A 61 0.864 7.643 29.718 1.00 20.26 H ATOM 941 HD11 ILE A 61 -0.829 5.174 29.674 1.00 24.59 H ATOM 942 HD12 ILE A 61 -1.470 4.636 28.118 1.00 24.59 H ATOM 943 HD13 ILE A 61 -2.546 5.405 29.287 1.00 24.59 H ATOM 944 N ALA A 62 -2.380 9.453 32.034 1.00 24.08 N ATOM 945 CA ALA A 62 -2.325 10.671 32.842 1.00 24.50 C ATOM 946 C ALA A 62 -1.079 11.481 32.431 1.00 24.72 C ATOM 947 O ALA A 62 0.066 11.112 32.675 1.00 24.18 O ATOM 948 CB ALA A 62 -2.267 10.356 34.326 1.00 24.97 C ATOM 949 H ALA A 62 -2.230 8.542 32.495 1.00 24.08 H ATOM 950 HA ALA A 62 -3.233 11.248 32.633 1.00 24.50 H ATOM 951 HB1 ALA A 62 -3.142 9.775 34.635 1.00 24.97 H ATOM 952 HB2 ALA A 62 -2.241 11.277 34.918 1.00 24.97 H ATOM 953 HB3 ALA A 62 -1.369 9.780 34.573 1.00 24.97 H ATOM 954 N GLY A 63 -1.383 12.598 31.674 1.00 26.69 N ATOM 955 CA GLY A 63 -0.381 13.403 30.993 1.00 27.26 C ATOM 956 C GLY A 63 -0.962 13.897 29.668 1.00 28.40 C ATOM 957 O GLY A 63 -0.544 14.904 29.101 1.00 30.49 O ATOM 958 H GLY A 63 -2.356 12.872 31.573 1.00 26.69 H ATOM 959 HA2 GLY A 63 -0.151 14.260 31.631 1.00 27.26 H ATOM 960 HA3 GLY A 63 0.521 12.816 30.801 1.00 27.26 H ATOM 961 N GLY A 64 -1.948 13.083 29.131 1.00 27.75 N ATOM 962 CA GLY A 64 -2.730 13.503 27.984 1.00 25.60 C ATOM 963 C GLY A 64 -2.704 12.522 26.827 1.00 24.11 C ATOM 964 O GLY A 64 -3.629 12.470 26.010 1.00 25.52 O ATOM 965 H GLY A 64 -2.159 12.165 29.554 1.00 27.75 H ATOM 966 HA2 GLY A 64 -3.764 13.591 28.331 1.00 25.60 H ATOM 967 HA3 GLY A 64 -2.399 14.478 27.616 1.00 25.60 H ATOM 968 N ALA A 65 -1.545 11.787 26.693 1.00 23.82 N ATOM 969 CA ALA A 65 -1.367 10.828 25.608 1.00 23.00 C ATOM 970 C ALA A 65 -2.425 9.722 25.726 1.00 23.10 C ATOM 971 O ALA A 65 -3.100 9.528 26.742 1.00 20.42 O ATOM 972 CB ALA A 65 0.034 10.234 25.629 1.00 25.12 C ATOM 973 H ALA A 65 -0.798 11.948 27.367 1.00 23.82 H ATOM 974 HA ALA A 65 -1.534 11.364 24.666 1.00 23.00 H ATOM 975 HB1 ALA A 65 0.792 11.023 25.563 1.00 25.12 H ATOM 976 HB2 ALA A 65 0.188 9.544 24.793 1.00 25.12 H ATOM 977 HB3 ALA A 65 0.214 9.677 26.555 1.00 25.12 H ATOM 978 N ILE A 66 -2.577 8.959 24.587 1.00 21.94 N ATOM 979 CA ILE A 66 -3.659 7.980 24.499 1.00 22.15 C ATOM 980 C ILE A 66 -3.194 6.829 23.616 1.00 21.09 C ATOM 981 O ILE A 66 -2.592 7.027 22.565 1.00 21.73 O ATOM 982 CB ILE A 66 -4.980 8.631 24.001 1.00 23.01 C ATOM 983 CG1 ILE A 66 -6.130 7.613 23.863 1.00 22.73 C ATOM 984 CG2 ILE A 66 -4.797 9.416 22.694 1.00 23.72 C ATOM 985 CD1 ILE A 66 -7.512 8.250 23.894 1.00 25.85 C ATOM 986 H ILE A 66 -1.957 9.053 23.783 1.00 21.94 H ATOM 987 HA ILE A 66 -3.822 7.591 25.508 1.00 22.15 H ATOM 988 HB ILE A 66 -5.270 9.352 24.772 1.00 23.01 H ATOM 989 HG12 ILE A 66 -6.099 6.903 24.686 1.00 22.73 H ATOM 990 HG13 ILE A 66 -6.017 7.033 22.941 1.00 22.73 H ATOM 991 HG21 ILE A 66 -4.521 8.758 21.865 1.00 23.72 H ATOM 992 HG22 ILE A 66 -4.021 10.182 22.791 1.00 23.72 H ATOM 993 HG23 ILE A 66 -5.717 9.937 22.413 1.00 23.72 H ATOM 994 HD11 ILE A 66 -7.688 8.742 24.855 1.00 25.85 H ATOM 995 HD12 ILE A 66 -8.280 7.481 23.773 1.00 25.85 H ATOM 996 HD13 ILE A 66 -7.645 8.988 23.099 1.00 25.85 H ATOM 997 N LEU A 67 -3.576 5.579 24.070 1.00 19.52 N

ATOM 998 CA LEU A 67 -3.346 4.381 23.269 1.00 19.77 C ATOM 999 C LEU A 67 -4.730 4.033 22.715 1.00 18.13 C ATOM 1000 O LEU A 67 -5.694 3.825 23.455 1.00 18.71 O ATOM 1001 CB LEU A 67 -2.773 3.235 24.104 1.00 20.49 C ATOM 1002 CG LEU A 67 -2.567 1.917 23.326 1.00 21.35 C ATOM 1003 CD1 LEU A 67 -1.567 2.062 22.177 1.00 24.14 C ATOM 1004 CD2 LEU A 67 -2.098 0.816 24.280 1.00 22.93 C ATOM 1005 H LEU A 67 -4.078 5.489 24.973 1.00 19.52 H ATOM 1006 HA LEU A 67 -2.658 4.627 22.454 1.00 19.77 H ATOM 1007 HB2 LEU A 67 -3.434 3.040 24.956 1.00 20.49 H ATOM 1008 HB3 LEU A 67 -1.818 3.558 24.534 1.00 20.49 H ATOM 1009 HG LEU A 67 -3.528 1.596 22.906 1.00 21.35 H ATOM 1010 HD11 LEU A 67 -0.603 2.441 22.534 1.00 24.14 H ATOM 1011 HD12 LEU A 67 -1.936 2.746 21.407 1.00 24.14 H ATOM 1012 HD13 LEU A 67 -1.391 1.096 21.692 1.00 24.14 H ATOM 1013 HD21 LEU A 67 -1.104 1.034 24.680 1.00 22.93 H ATOM 1014 HD22 LEU A 67 -2.052 -0.149 23.763 1.00 22.93 H ATOM 1015 HD23 LEU A 67 -2.787 0.705 25.123 1.00 22.93 H ATOM 1016 N TRP A 68 -4.779 4.008 21.332 1.00 17.12 N ATOM 1017 CA TRP A 68 -5.968 3.611 20.577 1.00 18.15 C ATOM 1018 C TRP A 68 -5.644 2.228 20.011 1.00 18.06 C ATOM 1019 O TRP A 68 -4.700 2.024 19.245 1.00 18.25 O ATOM 1020 CB TRP A 68 -6.278 4.549 19.401 1.00 17.58 C ATOM 1021 CG TRP A 68 -6.986 5.807 19.802 1.00 19.25 C ATOM 1022 CD1 TRP A 68 -6.441 7.075 19.861 1.00 17.57 C ATOM 1023 CD2 TRP A 68 -8.367 5.929 20.164 1.00 17.32 C ATOM 1024 NE1 TRP A 68 -7.420 7.943 20.261 1.00 18.06 N ATOM 1025 CE2 TRP A 68 -8.598 7.268 20.477 1.00 18.60 C ATOM 1026 CE3 TRP A 68 -9.442 5.019 20.264 1.00 17.32 C ATOM 1027 CZ2 TRP A 68 -9.836 7.733 20.936 1.00 17.85 C ATOM 1028 CZ3 TRP A 68 -10.682 5.465 20.733 1.00 17.53 C ATOM 1029 CH2 TRP A 68 -10.868 6.800 21.084 1.00 18.40 C ATOM 1030 H TRP A 68 -3.942 4.224 20.796 1.00 17.12 H ATOM 1031 HA TRP A 68 -6.818 3.550 21.260 1.00 18.15 H ATOM 1032 HB2 TRP A 68 -6.925 4.032 18.682 1.00 17.58 H ATOM 1033 HB3 TRP A 68 -5.357 4.800 18.858 1.00 17.58 H ATOM 1034 HD1 TRP A 68 -5.439 7.429 19.652 1.00 17.57 H ATOM 1035 HE1 TRP A 68 -7.296 8.938 20.386 1.00 18.06 H ATOM 1036 HE3 TRP A 68 -9.301 3.969 20.014 1.00 17.32 H ATOM 1037 HZ2 TRP A 68 -9.980 8.775 21.202 1.00 17.85 H ATOM 1038 HZ3 TRP A 68 -11.498 4.754 20.851 1.00 17.53 H ATOM 1039 HH2 TRP A 68 -11.828 7.123 21.483 1.00 18.40 H ATOM 1040 N ALA A 69 -6.478 1.225 20.457 1.00 16.39 N ATOM 1041 CA ALA A 69 -6.298 -0.166 20.058 1.00 16.75 C ATOM 1042 C ALA A 69 -7.664 -0.849 20.107 1.00 17.06 C ATOM 1043 O ALA A 69 -8.693 -0.261 20.449 1.00 17.81 O ATOM 1044 CB ALA A 69 -5.289 -0.847 20.973 1.00 16.40 C ATOM 1045 H ALA A 69 -7.258 1.442 21.093 1.00 16.39 H ATOM 1046 HA ALA A 69 -5.938 -0.194 19.024 1.00 16.75 H ATOM 1047 HB1 ALA A 69 -4.343 -0.296 21.002 1.00 16.40 H ATOM 1048 HB2 ALA A 69 -5.072 -1.860 20.627 1.00 16.40 H ATOM 1049 HB3 ALA A 69 -5.667 -0.917 21.999 1.00 16.40 H ATOM 1050 N THR A 70 -7.656 -2.165 19.723 1.00 18.78 N ATOM 1051 CA THR A 70 -8.785 -3.062 19.970 1.00 19.13 C ATOM 1052 C THR A 70 -8.636 -3.562 21.417 1.00 20.01 C ATOM 1053 O THR A 70 -7.551 -3.524 22.010 1.00 21.08 O ATOM 1054 CB THR A 70 -8.675 -4.289 19.060 1.00 20.15 C ATOM 1055 OG1 THR A 70 -7.374 -4.826 19.299 1.00 20.67 O ATOM 1056 CG2 THR A 70 -8.861 -3.866 17.612 1.00 20.23 C ATOM 1057 H THR A 70 -6.837 -2.594 19.277 1.00 18.78 H ATOM 1058 HA THR A 70 -9.730 -2.524 19.854 1.00 19.13 H ATOM 1059 HB THR A 70 -9.393 -5.068 19.317 1.00 20.15 H ATOM 1060 HG21 THR A 70 -9.756 -3.254 17.488 1.00 20.23 H ATOM 1061 HG22 THR A 70 -8.981 -4.734 16.964 1.00 20.23 H ATOM 1062 HG23 THR A 70 -8.007 -3.298 17.235 1.00 20.23 H ATOM 1063 HG1 THR A 70 -7.297 -5.809 19.145 1.00 20.67 H ATOM 1064 N PRO A 71 -9.718 -4.205 21.981 1.00 20.08 N

ATOM 1065 CA PRO A 71 -9.615 -4.781 23.321 1.00 20.52 C ATOM 1066 C PRO A 71 -8.751 -6.044 23.413 1.00 20.05 C ATOM 1067 O PRO A 71 -8.505 -6.575 24.497 1.00 19.58 O ATOM 1068 CB PRO A 71 -11.062 -5.084 23.715 1.00 21.67 C ATOM 1069 CG PRO A 71 -11.745 -5.333 22.375 1.00 22.23 C ATOM 1070 CD PRO A 71 -11.073 -4.327 21.456 1.00 20.67 C ATOM 1071 HA PRO A 71 -9.164 -4.045 23.995 1.00 20.52 H ATOM 1072 HB2 PRO A 71 -11.512 -4.204 24.191 1.00 21.67 H ATOM 1073 HB3 PRO A 71 -11.172 -5.932 24.397 1.00 21.67 H ATOM 1074 HG2 PRO A 71 -11.529 -6.355 22.039 1.00 22.23 H ATOM 1075 HG3 PRO A 71 -12.830 -5.207 22.418 1.00 22.23 H ATOM 1076 HD2 PRO A 71 -11.543 -3.341 21.536 1.00 20.67 H ATOM 1077 HD3 PRO A 71 -11.097 -4.633 20.412 1.00 20.67 H ATOM 1078 N ASP A 72 -8.288 -6.544 22.216 1.00 20.15 N ATOM 1079 CA ASP A 72 -7.483 -7.760 22.157 1.00 20.20 C ATOM 1080 C ASP A 72 -6.023 -7.466 22.542 1.00 19.73 C ATOM 1081 O ASP A 72 -5.229 -8.362 22.846 1.00 20.16 O ATOM 1082 CB ASP A 72 -7.580 -8.417 20.779 1.00 21.56 C ATOM 1083 CG ASP A 72 -6.403 -8.093 19.871 1.00 22.64 C ATOM 1084 OD1 ASP A 72 -6.494 -7.031 19.171 1.00 24.74 O ATOM 1085 OD2 ASP A 72 -5.423 -8.901 19.923 1.00 22.99 O1-ATOM 1086 H ASP A 72 -8.509 -6.050 21.358 1.00 20.15 H ATOM 1087 HA ASP A 72 -7.883 -8.447 22.913 1.00 20.20 H ATOM 1088 HB2 ASP A 72 -8.519 -8.155 20.279 1.00 21.56 H ATOM 1089 HB3 ASP A 72 -7.596 -9.507 20.911 1.00 21.56 H ATOM 1090 N HIS A 73 -5.608 -6.182 22.275 1.00 17.55 N ATOM 1091 CA HIS A 73 -4.211 -5.842 22.074 1.00 18.97 C ATOM 1092 C HIS A 73 -3.431 -6.017 23.378 1.00 18.68 C ATOM 1093 O HIS A 73 -3.952 -5.861 24.481 1.00 18.60 O ATOM 1094 CB HIS A 73 -4.063 -4.441 21.487 1.00 20.20 C ATOM 1095 CG HIS A 73 -2.886 -4.405 20.591 1.00 20.08 C ATOM 1096 ND1 HIS A 73 -2.926 -5.033 19.362 1.00 20.82 N ATOM 1097 CD2 HIS A 73 -1.631 -3.913 20.858 1.00 21.49 C ATOM 1098 CE1 HIS A 73 -1.692 -4.952 18.911 1.00 21.81 C ATOM 1099 NE2 HIS A 73 -0.873 -4.304 19.795 1.00 21.43 N ATOM 1100 H HIS A 73 -6.319 -5.456 22.171 1.00 17.55 H ATOM 1101 HA HIS A 73 -3.834 -6.591 21.366 1.00 18.97 H ATOM 1102 HB2 HIS A 73 -3.977 -3.686 22.277 1.00 20.20 H ATOM 1103 HB3 HIS A 73 -4.945 -4.182 20.889 1.00 20.20 H ATOM 1104 HD2 HIS A 73 -1.232 -3.397 21.720 1.00 21.49 H ATOM 1105 HE2 HIS A 73 0.129 -4.162 19.662 1.00 21.43 H ATOM 1106 HE1 HIS A 73 -1.326 -5.342 17.968 1.00 21.81 H ATOM 1107 N LYS A 74 -2.115 -6.404 23.210 1.00 19.08 N ATOM 1108 CA LYS A 74 -1.305 -6.917 24.324 1.00 20.02 C ATOM 1109 C LYS A 74 -0.198 -5.881 24.633 1.00 18.54 C ATOM 1110 O LYS A 74 0.609 -5.504 23.779 1.00 18.05 O ATOM 1111 CB LYS A 74 -0.725 -8.295 23.954 1.00 22.54 C ATOM 1112 CG LYS A 74 -1.826 -9.353 23.702 1.00 25.01 C ATOM 1113 CD LYS A 74 -1.635 -10.142 22.391 1.00 28.97 C ATOM 1114 CE LYS A 74 -2.946 -10.564 21.708 1.00 31.12 C ATOM 1115 NZ LYS A 74 -3.632 -9.355 21.238 1.00 29.71 N1+ATOM 1116 H LYS A 74 -1.669 -6.326 22.301 1.00 19.08 H ATOM 1117 HA LYS A 74 -1.950 -7.035 25.198 1.00 20.02 H ATOM 1118 HB2 LYS A 74 -0.074 -8.641 24.766 1.00 22.54 H ATOM 1119 HB3 LYS A 74 -0.084 -8.190 23.074 1.00 22.54 H ATOM 1120 HG2 LYS A 74 -1.824 -10.065 24.537 1.00 25.01 H ATOM 1121 HG3 LYS A 74 -2.814 -8.887 23.732 1.00 25.01 H ATOM 1122 HD2 LYS A 74 -1.051 -9.553 21.672 1.00 28.97 H ATOM 1123 HD3 LYS A 74 -1.043 -11.039 22.607 1.00 28.97 H ATOM 1124 HE2 LYS A 74 -3.622 -11.098 22.381 1.00 31.12 H ATOM 1125 HE3 LYS A 74 -2.741 -11.174 20.824 1.00 31.12 H ATOM 1126 HZ1 LYS A 74 -4.448 -9.426 20.509 1.00 29.71 H ATOM 1127 HZ2 LYS A 74 -3.017 -8.669 20.795 1.00 29.71 H ATOM 1128 HZ3 LYS A 74 -4.175 -8.920 22.024 1.00 29.71 H ATOM 1129 N VAL A 75 -0.253 -5.374 25.919 1.00 17.65 N ATOM 1130 CA VAL A 75 0.454 -4.168 26.377 1.00 17.24 C ATOM 1131 C VAL A 75 1.410 -4.613 27.495 1.00 16.84 C

ATOM 1132 O VAL A 75 1.104 -5.522 28.274 1.00 18.87 O ATOM 1133 CB VAL A 75 -0.567 -3.139 26.931 1.00 18.09 C ATOM 1134 CG1 VAL A 75 0.091 -1.797 27.254 1.00 15.67 C ATOM 1135 CG2 VAL A 75 -1.740 -2.903 25.968 1.00 18.69 C ATOM 1136 H VAL A 75 -0.824 -5.862 26.623 1.00 17.65 H ATOM 1137 HA VAL A 75 1.022 -3.748 25.544 1.00 17.24 H ATOM 1138 HB VAL A 75 -0.990 -3.532 27.865 1.00 18.09 H ATOM 1139 HG11 VAL A 75 0.611 -1.397 26.380 1.00 15.67 H ATOM 1140 HG12 VAL A 75 0.812 -1.888 28.071 1.00 15.67 H ATOM 1141 HG13 VAL A 75 -0.656 -1.060 27.568 1.00 15.67 H ATOM 1142 HG21 VAL A 75 -1.391 -2.589 24.980 1.00 18.69 H ATOM 1143 HG22 VAL A 75 -2.411 -2.127 26.353 1.00 18.69 H ATOM 1144 HG23 VAL A 75 -2.341 -3.809 25.845 1.00 18.69 H ATOM 1145 N LEU A 76 2.581 -3.883 27.614 1.00 15.90 N ATOM 1146 CA LEU A 76 3.510 -4.126 28.721 1.00 17.64 C ATOM 1147 C LEU A 76 3.070 -3.259 29.918 1.00 16.71 C ATOM 1148 O LEU A 76 3.176 -2.032 29.965 1.00 17.37 O ATOM 1149 CB LEU A 76 4.957 -3.833 28.323 1.00 16.96 C ATOM 1150 CG LEU A 76 6.009 -4.119 29.417 1.00 16.33 C ATOM 1151 CD1 LEU A 76 5.962 -5.558 29.931 1.00 19.46 C ATOM 1152 CD2 LEU A 76 7.412 -3.819 28.882 1.00 14.46 C ATOM 1153 H LEU A 76 2.815 -3.158 26.919 1.00 15.90 H ATOM 1154 HA LEU A 76 3.428 -5.187 28.976 1.00 17.64 H ATOM 1155 HB2 LEU A 76 5.035 -2.782 28.031 1.00 16.96 H ATOM 1156 HB3 LEU A 76 5.201 -4.420 27.430 1.00 16.96 H ATOM 1157 HG LEU A 76 5.827 -3.451 30.267 1.00 16.33 H ATOM 1158 HD11 LEU A 76 6.055 -6.275 29.111 1.00 19.46 H ATOM 1159 HD12 LEU A 76 5.027 -5.759 30.460 1.00 19.46 H ATOM 1160 HD13 LEU A 76 6.776 -5.746 30.639 1.00 19.46 H ATOM 1161 HD21 LEU A 76 7.667 -4.479 28.045 1.00 14.46 H ATOM 1162 HD22 LEU A 76 8.165 -3.960 29.665 1.00 14.46 H ATOM 1163 HD23 LEU A 76 7.487 -2.785 28.533 1.00 14.46 H ATOM 1164 N THR A 77 2.506 -4.024 30.924 1.00 17.48 N ATOM 1165 CA THR A 77 1.969 -3.497 32.178 1.00 20.02 C ATOM 1166 C THR A 77 3.014 -3.717 33.272 1.00 20.05 C ATOM 1167 O THR A 77 3.916 -4.554 33.156 1.00 19.50 O ATOM 1168 CB THR A 77 0.668 -4.203 32.621 1.00 18.73 C ATOM 1169 OG1 THR A 77 0.889 -5.570 33.007 1.00 18.11 O ATOM 1170 CG2 THR A 77 -0.413 -4.168 31.556 1.00 19.99 C ATOM 1171 H THR A 77 2.479 -5.045 30.820 1.00 17.48 H ATOM 1172 HA THR A 77 1.788 -2.430 32.058 1.00 20.02 H ATOM 1173 HB THR A 77 0.278 -3.702 33.515 1.00 18.73 H ATOM 1174 HG21 THR A 77 -0.650 -3.147 31.253 1.00 19.99 H ATOM 1175 HG22 THR A 77 -1.320 -4.628 31.953 1.00 19.99 H ATOM 1176 HG23 THR A 77 -0.130 -4.745 30.670 1.00 19.99 H ATOM 1177 HG1 THR A 77 1.333 -6.032 32.255 1.00 18.11 H ATOM 1178 N GLU A 78 2.769 -3.059 34.463 1.00 20.28 N ATOM 1179 CA GLU A 78 3.576 -3.352 35.644 1.00 21.23 C ATOM 1180 C GLU A 78 3.495 -4.805 36.180 1.00 23.65 C ATOM 1181 O GLU A 78 4.177 -5.143 37.149 1.00 24.55 O ATOM 1182 CB GLU A 78 3.312 -2.343 36.770 1.00 23.03 C ATOM 1183 CG GLU A 78 1.934 -2.489 37.418 1.00 21.66 C ATOM 1184 CD GLU A 78 1.535 -1.217 38.154 1.00 22.38 C ATOM 1185 OE1 GLU A 78 0.410 -0.732 37.832 1.00 22.34 O ATOM 1186 OE2 GLU A 78 2.416 -0.719 38.940 1.00 22.53 O1-ATOM 1187 H GLU A 78 2.054 -2.318 34.503 1.00 20.28 H ATOM 1188 HA GLU A 78 4.620 -3.229 35.324 1.00 21.23 H ATOM 1189 HB2 GLU A 78 3.438 -1.330 36.369 1.00 23.03 H ATOM 1190 HB3 GLU A 78 4.077 -2.459 37.549 1.00 23.03 H ATOM 1191 HG2 GLU A 78 1.175 -2.703 36.657 1.00 21.66 H ATOM 1192 HG3 GLU A 78 1.933 -3.319 38.132 1.00 21.66 H ATOM 1193 N TYR A 79 2.661 -5.681 35.515 1.00 23.61 N ATOM 1194 CA TYR A 79 2.543 -7.096 35.880 1.00 25.40 C ATOM 1195 C TYR A 79 3.183 -8.043 34.844 1.00 25.93 C ATOM 1196 O TYR A 79 3.214 -9.262 35.018 1.00 26.51 O ATOM 1197 CB TYR A 79 1.064 -7.482 36.054 1.00 25.74 C ATOM 1198 CG TYR A 79 0.376 -6.660 37.120 1.00 27.48 C

ATOM 1199 CD1 TYR A 79 0.489 -7.019 38.470 1.00 27.96 C ATOM 1200 CD2 TYR A 79 -0.323 -5.491 36.778 1.00 27.32 C ATOM 1201 CE1 TYR A 79 -0.095 -6.229 39.460 1.00 28.58 C ATOM 1202 CE2 TYR A 79 -0.906 -4.697 37.768 1.00 28.13 C ATOM 1203 CZ TYR A 79 -0.782 -5.075 39.102 1.00 29.14 C ATOM 1204 OH TYR A 79 -1.316 -4.315 40.102 1.00 27.91 O ATOM 1205 H TYR A 79 2.081 -5.347 34.745 1.00 23.61 H ATOM 1206 HA TYR A 79 3.082 -7.264 36.820 1.00 25.40 H ATOM 1207 HB2 TYR A 79 0.972 -8.546 36.312 1.00 25.74 H ATOM 1208 HB3 TYR A 79 0.527 -7.368 35.104 1.00 25.74 H ATOM 1209 HD1 TYR A 79 1.043 -7.910 38.756 1.00 27.96 H ATOM 1210 HD2 TYR A 79 -0.394 -5.178 35.739 1.00 27.32 H ATOM 1211 HE1 TYR A 79 -0.002 -6.502 40.507 1.00 28.58 H ATOM 1212 HE2 TYR A 79 -1.428 -3.784 37.492 1.00 28.13 H ATOM 1213 HH TYR A 79 -1.514 -3.437 39.730 1.00 27.91 H ATOM 1214 N GLY A 80 3.662 -7.434 33.703 1.00 25.39 N ATOM 1215 CA GLY A 80 4.069 -8.169 32.522 1.00 25.21 C ATOM 1216 C GLY A 80 3.069 -7.864 31.405 1.00 25.15 C ATOM 1217 O GLY A 80 2.482 -6.779 31.314 1.00 25.18 O ATOM 1218 H GLY A 80 3.701 -6.410 33.660 1.00 25.39 H ATOM 1219 HA2 GLY A 80 5.056 -7.810 32.217 1.00 25.21 H ATOM 1220 HA3 GLY A 80 4.112 -9.243 32.722 1.00 25.21 H ATOM 1221 N TRP A 81 2.933 -8.876 30.477 1.00 25.44 N ATOM 1222 CA TRP A 81 2.197 -8.682 29.230 1.00 24.91 C ATOM 1223 C TRP A 81 0.738 -9.087 29.462 1.00 23.62 C ATOM 1224 O TRP A 81 0.419 -10.233 29.776 1.00 22.50 O ATOM 1225 CB TRP A 81 2.787 -9.534 28.098 1.00 26.09 C ATOM 1226 CG TRP A 81 4.114 -9.028 27.611 1.00 28.28 C ATOM 1227 CD1 TRP A 81 5.367 -9.472 27.995 1.00 29.34 C ATOM 1228 CD2 TRP A 81 4.321 -7.998 26.639 1.00 29.57 C ATOM 1229 NE1 TRP A 81 6.308 -8.775 27.284 1.00 30.84 N ATOM 1230 CE2 TRP A 81 5.696 -7.874 26.444 1.00 30.00 C ATOM 1231 CE3 TRP A 81 3.458 -7.162 25.903 1.00 31.04 C ATOM 1232 CZ2 TRP A 81 6.249 -6.966 25.533 1.00 30.69 C ATOM 1233 CZ3 TRP A 81 3.996 -6.244 24.998 1.00 31.12 C ATOM 1234 CH2 TRP A 81 5.371 -6.153 24.809 1.00 29.67 C ATOM 1235 H TRP A 81 3.334 -9.790 30.657 1.00 25.44 H ATOM 1236 HA TRP A 81 2.250 -7.623 28.963 1.00 24.91 H ATOM 1237 HB2 TRP A 81 2.089 -9.557 27.250 1.00 26.09 H ATOM 1238 HB3 TRP A 81 2.896 -10.578 28.423 1.00 26.09 H ATOM 1239 HD1 TRP A 81 5.666 -10.236 28.699 1.00 29.34 H ATOM 1240 HE1 TRP A 81 7.308 -8.901 27.361 1.00 30.84 H ATOM 1241 HE3 TRP A 81 2.382 -7.217 26.037 1.00 31.04 H ATOM 1242 HZ2 TRP A 81 7.321 -6.887 25.390 1.00 30.69 H ATOM 1243 HZ3 TRP A 81 3.325 -5.596 24.447 1.00 31.12 H ATOM 1244 HH2 TRP A 81 5.771 -5.436 24.096 1.00 29.67 H ATOM 1245 N ARG A 82 -0.173 -8.054 29.333 1.00 23.50 N ATOM 1246 CA ARG A 82 -1.608 -8.236 29.610 1.00 23.88 C ATOM 1247 C ARG A 82 -2.425 -7.564 28.494 1.00 22.82 C ATOM 1248 O ARG A 82 -1.903 -6.802 27.672 1.00 21.18 O ATOM 1249 CB ARG A 82 -1.972 -7.686 30.993 1.00 24.88 C ATOM 1250 CG ARG A 82 -1.702 -8.703 32.109 1.00 28.97 C ATOM 1251 CD ARG A 82 -2.083 -8.155 33.482 1.00 31.90 C ATOM 1252 NE ARG A 82 -3.530 -7.985 33.613 1.00 33.94 N ATOM 1253 CZ ARG A 82 -4.175 -7.033 34.321 1.00 36.91 C ATOM 1254 NH1 ARG A 82 -3.531 -6.102 35.040 1.00 35.56 N ATOM 1255 NH2 ARG A 82 -5.515 -7.032 34.258 1.00 37.76 N1+ATOM 1256 H ARG A 82 0.138 -7.124 29.029 1.00 23.50 H ATOM 1257 HA ARG A 82 -1.842 -9.306 29.559 1.00 23.88 H ATOM 1258 HB2 ARG A 82 -3.024 -7.387 31.028 1.00 24.88 H ATOM 1259 HB3 ARG A 82 -1.393 -6.779 31.190 1.00 24.88 H ATOM 1260 HG2 ARG A 82 -2.264 -9.624 31.915 1.00 28.97 H ATOM 1261 HG3 ARG A 82 -0.638 -8.962 32.121 1.00 28.97 H ATOM 1262 HD2 ARG A 82 -1.763 -8.855 34.260 1.00 31.90 H ATOM 1263 HD3 ARG A 82 -1.580 -7.196 33.636 1.00 31.90 H ATOM 1264 HE ARG A 82 -4.227 -8.536 33.038 1.00 33.94 H ATOM 1265 HH11 ARG A 82 -4.025 -5.348 35.506 1.00 35.56 H

ATOM 1266 HH12 ARG A 82 -2.529 -6.132 35.141 1.00 35.56 H ATOM 1267 HH21 ARG A 82 -6.105 -6.334 34.685 1.00 37.76 H ATOM 1268 HH22 ARG A 82 -5.882 -7.778 33.599 1.00 37.76 H ATOM 1269 N ALA A 83 -3.765 -7.932 28.466 1.00 20.99 N ATOM 1270 CA ALA A 83 -4.616 -7.607 27.326 1.00 20.26 C ATOM 1271 C ALA A 83 -5.396 -6.308 27.571 1.00 19.77 C ATOM 1272 O ALA A 83 -6.020 -6.064 28.603 1.00 19.21 O ATOM 1273 CB ALA A 83 -5.587 -8.735 27.006 1.00 20.10 C ATOM 1274 H ALA A 83 -4.227 -8.432 29.277 1.00 20.99 H ATOM 1275 HA ALA A 83 -3.963 -7.476 26.459 1.00 20.26 H ATOM 1276 HB1 ALA A 83 -5.049 -9.668 26.813 1.00 20.10 H ATOM 1277 HB2 ALA A 83 -6.185 -8.493 26.121 1.00 20.10 H ATOM 1278 HB3 ALA A 83 -6.282 -8.916 27.832 1.00 20.10 H ATOM 1279 N ALA A 84 -5.408 -5.454 26.485 1.00 17.99 N ATOM 1280 CA ALA A 84 -5.968 -4.109 26.532 1.00 18.39 C ATOM 1281 C ALA A 84 -7.408 -4.053 27.028 1.00 17.21 C ATOM 1282 O ALA A 84 -7.837 -3.052 27.604 1.00 16.24 O ATOM 1283 CB ALA A 84 -5.896 -3.438 25.166 1.00 16.84 C ATOM 1284 H ALA A 84 -4.917 -5.730 25.620 1.00 17.99 H ATOM 1285 HA ALA A 84 -5.359 -3.548 27.250 1.00 18.39 H ATOM 1286 HB1 ALA A 84 -4.857 -3.324 24.840 1.00 16.84 H ATOM 1287 HB2 ALA A 84 -6.354 -2.443 25.185 1.00 16.84 H ATOM 1288 HB3 ALA A 84 -6.420 -4.031 24.410 1.00 16.84 H ATOM 1289 N GLY A 85 -8.211 -5.137 26.755 1.00 16.98 N ATOM 1290 CA GLY A 85 -9.563 -5.201 27.265 1.00 18.62 C ATOM 1291 C GLY A 85 -9.666 -5.245 28.795 1.00 18.48 C ATOM 1292 O GLY A 85 -10.719 -4.943 29.369 1.00 21.64 O ATOM 1293 H GLY A 85 -7.871 -5.882 26.138 1.00 16.98 H ATOM 1294 HA2 GLY A 85 -10.108 -4.321 26.906 1.00 18.62 H ATOM 1295 HA3 GLY A 85 -10.030 -6.105 26.866 1.00 18.62 H ATOM 1296 N GLU A 86 -8.550 -5.689 29.474 1.00 19.76 N ATOM 1297 CA GLU A 86 -8.525 -5.878 30.920 1.00 22.18 C ATOM 1298 C GLU A 86 -8.356 -4.552 31.693 1.00 21.30 C ATOM 1299 O GLU A 86 -8.751 -4.441 32.853 1.00 20.80 O ATOM 1300 CB GLU A 86 -7.334 -6.728 31.395 1.00 23.70 C ATOM 1301 CG GLU A 86 -7.250 -8.170 30.905 1.00 28.68 C ATOM 1302 CD GLU A 86 -5.862 -8.674 31.325 1.00 33.60 C ATOM 1303 OE1 GLU A 86 -5.621 -8.667 32.584 1.00 35.84 O ATOM 1304 OE2 GLU A 86 -5.058 -8.957 30.385 1.00 37.23 O1-ATOM 1305 H GLU A 86 -7.685 -5.898 28.960 1.00 19.76 H ATOM 1306 HA GLU A 86 -9.476 -6.329 31.225 1.00 22.18 H ATOM 1307 HB2 GLU A 86 -7.380 -6.749 32.490 1.00 23.70 H ATOM 1308 HB3 GLU A 86 -6.397 -6.210 31.150 1.00 23.70 H ATOM 1309 HG2 GLU A 86 -8.027 -8.789 31.366 1.00 28.68 H ATOM 1310 HG3 GLU A 86 -7.366 -8.229 29.819 1.00 28.68 H ATOM 1311 N LEU A 87 -7.535 -3.622 31.086 1.00 20.88 N ATOM 1312 CA LEU A 87 -6.808 -2.599 31.840 1.00 22.00 C ATOM 1313 C LEU A 87 -7.715 -1.421 32.230 1.00 21.77 C ATOM 1314 O LEU A 87 -8.640 -1.020 31.518 1.00 21.56 O ATOM 1315 CB LEU A 87 -5.600 -2.065 31.059 1.00 19.67 C ATOM 1316 CG LEU A 87 -4.635 -3.149 30.542 1.00 20.54 C ATOM 1317 CD1 LEU A 87 -3.469 -2.497 29.798 1.00 21.16 C ATOM 1318 CD2 LEU A 87 -4.106 -4.049 31.657 1.00 19.50 C ATOM 1319 H LEU A 87 -7.410 -3.685 30.078 1.00 20.88 H ATOM 1320 HA LEU A 87 -6.474 -3.082 32.764 1.00 22.00 H ATOM 1321 HB2 LEU A 87 -5.050 -1.363 31.697 1.00 19.67 H ATOM 1322 HB3 LEU A 87 -5.958 -1.479 30.201 1.00 19.67 H ATOM 1323 HG LEU A 87 -5.165 -3.782 29.822 1.00 20.54 H ATOM 1324 HD11 LEU A 87 -2.886 -1.849 30.461 1.00 21.16 H ATOM 1325 HD12 LEU A 87 -3.830 -1.890 28.961 1.00 21.16 H ATOM 1326 HD13 LEU A 87 -2.798 -3.260 29.392 1.00 21.16 H ATOM 1327 HD21 LEU A 87 -3.548 -3.474 32.402 1.00 19.50 H ATOM 1328 HD22 LEU A 87 -3.445 -4.815 31.240 1.00 19.50 H ATOM 1329 HD23 LEU A 87 -4.911 -4.579 32.172 1.00 19.50 H ATOM 1330 N ARG A 88 -7.432 -0.879 33.465 1.00 21.68 N ATOM 1331 CA ARG A 88 -8.258 0.140 34.079 1.00 20.83 C ATOM 1332 C ARG A 88 -7.403 1.278 34.709 1.00 20.25 C

ATOM 1333 O ARG A 88 -6.176 1.348 34.696 1.00 19.39 O ATOM 1334 CB ARG A 88 -9.210 -0.507 35.114 1.00 21.67 C ATOM 1335 CG ARG A 88 -10.065 -1.671 34.593 1.00 20.54 C ATOM 1336 CD ARG A 88 -11.121 -1.288 33.557 1.00 21.63 C ATOM 1337 NE ARG A 88 -11.697 -2.499 32.939 1.00 23.92 N ATOM 1338 CZ ARG A 88 -11.383 -2.987 31.712 1.00 23.95 C ATOM 1339 NH1 ARG A 88 -10.522 -2.386 30.877 1.00 23.45 N ATOM 1340 NH2 ARG A 88 -11.949 -4.141 31.291 1.00 23.84 N1+ATOM 1341 H ARG A 88 -6.599 -1.244 34.016 1.00 21.68 H ATOM 1342 HA ARG A 88 -8.859 0.619 33.300 1.00 20.83 H ATOM 1343 HB2 ARG A 88 -9.885 0.241 35.545 1.00 21.67 H ATOM 1344 HB3 ARG A 88 -8.605 -0.883 35.951 1.00 21.67 H ATOM 1345 HG2 ARG A 88 -9.418 -2.456 34.197 1.00 20.54 H ATOM 1346 HG3 ARG A 88 -10.580 -2.130 35.447 1.00 20.54 H ATOM 1347 HD2 ARG A 88 -11.945 -0.758 34.049 1.00 21.63 H ATOM 1348 HD3 ARG A 88 -10.754 -0.616 32.781 1.00 21.63 H ATOM 1349 HE ARG A 88 -12.406 -2.997 33.461 1.00 23.92 H ATOM 1350 HH11 ARG A 88 -10.274 -2.837 30.005 1.00 23.45 H ATOM 1351 HH12 ARG A 88 -9.856 -1.665 31.204 1.00 23.45 H ATOM 1352 HH21 ARG A 88 -11.608 -4.558 30.400 1.00 23.84 H ATOM 1353 HH22 ARG A 88 -12.626 -4.661 31.829 1.00 23.84 H ATOM 1354 N LYS A 89 -8.202 2.261 35.273 1.00 20.16 N ATOM 1355 CA LYS A 89 -7.687 3.495 35.856 1.00 19.87 C ATOM 1356 C LYS A 89 -6.731 3.160 37.007 1.00 19.22 C ATOM 1357 O LYS A 89 -7.057 2.458 37.963 1.00 17.59 O ATOM 1358 CB LYS A 89 -8.887 4.308 36.364 1.00 20.88 C ATOM 1359 CG LYS A 89 -8.535 5.723 36.810 1.00 21.99 C ATOM 1360 CD LYS A 89 -9.760 6.552 37.226 1.00 25.18 C ATOM 1361 CE LYS A 89 -10.905 6.528 36.216 1.00 26.96 C ATOM 1362 NZ LYS A 89 -11.893 7.578 36.562 1.00 29.50 N1+ATOM 1363 H LYS A 89 -9.206 2.144 35.261 1.00 20.16 H ATOM 1364 HA LYS A 89 -7.174 4.026 35.050 1.00 19.87 H ATOM 1365 HB2 LYS A 89 -9.381 3.780 37.190 1.00 20.88 H ATOM 1366 HB3 LYS A 89 -9.619 4.360 35.548 1.00 20.88 H ATOM 1367 HG2 LYS A 89 -7.839 5.687 37.656 1.00 21.99 H ATOM 1368 HG3 LYS A 89 -8.007 6.234 36.001 1.00 21.99 H ATOM 1369 HD2 LYS A 89 -10.130 6.184 38.191 1.00 25.18 H ATOM 1370 HD3 LYS A 89 -9.426 7.583 37.395 1.00 25.18 H ATOM 1371 HE2 LYS A 89 -11.449 5.579 36.236 1.00 26.96 H ATOM 1372 HE3 LYS A 89 -10.580 6.731 35.196 1.00 26.96 H ATOM 1373 HZ1 LYS A 89 -12.598 7.675 35.818 1.00 29.50 H ATOM 1374 HZ2 LYS A 89 -11.442 8.499 36.659 1.00 29.50 H ATOM 1375 HZ3 LYS A 89 -12.392 7.381 37.438 1.00 29.50 H ATOM 1376 N GLY A 90 -5.469 3.715 36.847 1.00 17.85 N ATOM 1377 CA GLY A 90 -4.395 3.440 37.786 1.00 19.41 C ATOM 1378 C GLY A 90 -3.375 2.360 37.397 1.00 19.29 C ATOM 1379 O GLY A 90 -2.296 2.280 37.989 1.00 19.06 O ATOM 1380 H GLY A 90 -5.288 4.352 36.057 1.00 17.85 H ATOM 1381 HA2 GLY A 90 -3.849 4.380 37.913 1.00 19.41 H ATOM 1382 HA3 GLY A 90 -4.817 3.156 38.755 1.00 19.41 H ATOM 1383 N ASP A 91 -3.747 1.461 36.421 1.00 19.42 N ATOM 1384 CA ASP A 91 -2.858 0.355 36.042 1.00 20.45 C ATOM 1385 C ASP A 91 -1.674 1.019 35.328 1.00 20.66 C ATOM 1386 O ASP A 91 -1.857 1.760 34.352 1.00 19.98 O ATOM 1387 CB ASP A 91 -3.514 -0.582 35.030 1.00 21.12 C ATOM 1388 CG ASP A 91 -4.613 -1.479 35.570 1.00 22.21 C ATOM 1389 OD1 ASP A 91 -4.424 -1.969 36.716 1.00 21.75 O ATOM 1390 OD2 ASP A 91 -5.569 -1.698 34.763 1.00 23.87 O1-ATOM 1391 H ASP A 91 -4.655 1.559 35.956 1.00 19.42 H ATOM 1392 HA ASP A 91 -2.526 -0.163 36.947 1.00 20.45 H ATOM 1393 HB2 ASP A 91 -2.753 -1.255 34.610 1.00 21.12 H ATOM 1394 HB3 ASP A 91 -3.909 -0.009 34.183 1.00 21.12 H ATOM 1395 N ARG A 92 -0.415 0.759 35.862 1.00 20.73 N ATOM 1396 CA ARG A 92 0.742 1.380 35.243 1.00 19.51 C ATOM 1397 C ARG A 92 1.199 0.511 34.065 1.00 18.73 C ATOM 1398 O ARG A 92 1.327 -0.713 34.141 1.00 17.40 O ATOM 1399 CB ARG A 92 1.955 1.607 36.152 1.00 20.94 C

ATOM 1400 CG ARG A 92 1.680 2.553 37.320 1.00 23.34 C ATOM 1401 CD ARG A 92 2.886 2.725 38.246 1.00 24.90 C ATOM 1402 NE ARG A 92 3.252 1.465 38.876 1.00 24.19 N ATOM 1403 CZ ARG A 92 4.420 1.126 39.432 1.00 25.62 C ATOM 1404 NH1 ARG A 92 5.421 2.007 39.604 1.00 28.22 N ATOM 1405 NH2 ARG A 92 4.570 -0.157 39.800 1.00 25.74 N1+ATOM 1406 H ARG A 92 -0.258 0.138 36.694 1.00 20.73 H ATOM 1407 HA ARG A 92 0.416 2.351 34.872 1.00 19.51 H ATOM 1408 HB2 ARG A 92 2.765 2.035 35.548 1.00 20.94 H ATOM 1409 HB3 ARG A 92 2.337 0.651 36.510 1.00 20.94 H ATOM 1410 HG2 ARG A 92 1.425 3.533 36.910 1.00 23.34 H ATOM 1411 HG3 ARG A 92 0.826 2.194 37.904 1.00 23.34 H ATOM 1412 HD2 ARG A 92 3.739 3.098 37.671 1.00 24.90 H ATOM 1413 HD3 ARG A 92 2.640 3.441 39.035 1.00 24.90 H ATOM 1414 HE ARG A 92 2.609 0.622 38.851 1.00 24.19 H ATOM 1415 HH11 ARG A 92 6.294 1.713 40.017 1.00 28.22 H ATOM 1416 HH12 ARG A 92 5.319 2.978 39.338 1.00 28.22 H ATOM 1417 HH21 ARG A 92 5.370 -0.544 40.272 1.00 25.74 H ATOM 1418 HH22 ARG A 92 3.720 -0.744 39.560 1.00 25.74 H ATOM 1419 N VAL A 93 1.507 1.245 32.937 1.00 16.69 N ATOM 1420 CA VAL A 93 1.975 0.664 31.688 1.00 16.83 C ATOM 1421 C VAL A 93 3.348 1.272 31.383 1.00 18.72 C ATOM 1422 O VAL A 93 3.659 2.411 31.741 1.00 20.66 O ATOM 1423 CB VAL A 93 0.992 0.864 30.514 1.00 15.69 C ATOM 1424 CG1 VAL A 93 -0.244 -0.021 30.682 1.00 16.82 C ATOM 1425 CG2 VAL A 93 0.554 2.319 30.319 1.00 12.43 C ATOM 1426 H VAL A 93 1.425 2.271 32.969 1.00 16.69 H ATOM 1427 HA VAL A 93 2.133 -0.403 31.849 1.00 16.83 H ATOM 1428 HB VAL A 93 1.495 0.550 29.589 1.00 15.69 H ATOM 1429 HG11 VAL A 93 -0.801 0.228 31.591 1.00 16.82 H ATOM 1430 HG12 VAL A 93 0.048 -1.072 30.736 1.00 16.82 H ATOM 1431 HG13 VAL A 93 -0.922 0.092 29.830 1.00 16.82 H ATOM 1432 HG21 VAL A 93 -0.052 2.676 31.157 1.00 12.43 H ATOM 1433 HG22 VAL A 93 -0.053 2.415 29.411 1.00 12.43 H ATOM 1434 HG23 VAL A 93 1.413 2.984 30.211 1.00 12.43 H ATOM 1435 N ALA A 94 4.170 0.452 30.633 1.00 18.14 N ATOM 1436 CA ALA A 94 5.517 0.870 30.276 1.00 19.15 C ATOM 1437 C ALA A 94 5.420 1.745 29.023 1.00 18.57 C ATOM 1438 O ALA A 94 4.937 1.339 27.960 1.00 16.49 O ATOM 1439 CB ALA A 94 6.409 -0.326 29.988 1.00 17.43 C ATOM 1440 H ALA A 94 3.826 -0.467 30.311 1.00 18.14 H ATOM 1441 HA ALA A 94 5.938 1.441 31.110 1.00 19.15 H ATOM 1442 HB1 ALA A 94 6.463 -0.994 30.851 1.00 17.43 H ATOM 1443 HB2 ALA A 94 7.424 -0.005 29.734 1.00 17.43 H ATOM 1444 HB3 ALA A 94 6.026 -0.908 29.145 1.00 17.43 H ATOM 1445 N VAL A 95 5.906 3.034 29.201 1.00 19.00 N ATOM 1446 CA VAL A 95 5.927 4.000 28.107 1.00 21.41 C ATOM 1447 C VAL A 95 7.333 4.626 27.971 1.00 21.94 C ATOM 1448 O VAL A 95 8.105 4.744 28.925 1.00 23.81 O ATOM 1449 CB VAL A 95 4.828 5.089 28.229 1.00 20.47 C ATOM 1450 CG1 VAL A 95 3.460 4.506 28.587 1.00 19.07 C ATOM 1451 CG2 VAL A 95 5.160 6.179 29.246 1.00 22.74 C ATOM 1452 H VAL A 95 6.272 3.337 30.114 1.00 19.00 H ATOM 1453 HA VAL A 95 5.745 3.431 27.192 1.00 21.41 H ATOM 1454 HB VAL A 95 4.738 5.586 27.256 1.00 20.47 H ATOM 1455 HG11 VAL A 95 3.434 4.157 29.624 1.00 19.07 H ATOM 1456 HG12 VAL A 95 3.206 3.664 27.943 1.00 19.07 H ATOM 1457 HG13 VAL A 95 2.677 5.264 28.477 1.00 19.07 H ATOM 1458 HG21 VAL A 95 5.274 5.744 30.241 1.00 22.74 H ATOM 1459 HG22 VAL A 95 4.359 6.924 29.292 1.00 22.74 H ATOM 1460 HG23 VAL A 95 6.078 6.714 28.986 1.00 22.74 H ATOM 1461 N ARG A 96 7.596 5.128 26.707 1.00 22.00 N ATOM 1462 CA ARG A 96 8.771 5.938 26.407 1.00 21.33 C ATOM 1463 C ARG A 96 8.269 7.368 26.171 1.00 21.29 C ATOM 1464 O ARG A 96 7.220 7.621 25.576 1.00 19.63 O ATOM 1465 CB ARG A 96 9.507 5.449 25.150 1.00 20.57 C ATOM 1466 CG ARG A 96 10.919 6.043 25.035 1.00 20.68 C

ATOM 1467 CD ARG A 96 11.439 6.064 23.603 1.00 17.96 C ATOM 1468 NE ARG A 96 12.631 6.930 23.490 1.00 21.65 N ATOM 1469 CZ ARG A 96 12.716 8.020 22.695 1.00 22.71 C ATOM 1470 NH1 ARG A 96 11.620 8.618 22.196 1.00 20.71 N ATOM 1471 NH2 ARG A 96 13.926 8.544 22.415 1.00 23.86 N1+ATOM 1472 H ARG A 96 6.905 4.952 25.961 1.00 22.00 H ATOM 1473 HA ARG A 96 9.444 5.919 27.267 1.00 21.33 H ATOM 1474 HB2 ARG A 96 8.916 5.715 24.265 1.00 20.57 H ATOM 1475 HB3 ARG A 96 9.584 4.354 25.157 1.00 20.57 H ATOM 1476 HG2 ARG A 96 10.945 7.069 25.405 1.00 20.68 H ATOM 1477 HG3 ARG A 96 11.610 5.480 25.675 1.00 20.68 H ATOM 1478 HD2 ARG A 96 11.732 5.058 23.288 1.00 17.96 H ATOM 1479 HD3 ARG A 96 10.667 6.412 22.910 1.00 17.96 H ATOM 1480 HE ARG A 96 13.349 6.858 24.221 1.00 21.65 H ATOM 1481 HH11 ARG A 96 11.683 9.374 21.523 1.00 20.71 H ATOM 1482 HH12 ARG A 96 10.746 8.579 22.751 1.00 20.71 H ATOM 1483 HH21 ARG A 96 14.007 9.434 21.936 1.00 23.86 H ATOM 1484 HH22 ARG A 96 14.775 8.103 22.750 1.00 23.86 H ATOM 1485 N ASP A 97 9.158 8.339 26.596 1.00 23.76 N ATOM 1486 CA ASP A 97 8.967 9.737 26.249 1.00 26.65 C ATOM 1487 C ASP A 97 9.466 9.967 24.790 1.00 27.92 C ATOM 1488 O ASP A 97 9.861 9.080 24.025 1.00 26.41 O ATOM 1489 CB ASP A 97 9.671 10.634 27.267 1.00 28.95 C ATOM 1490 CG ASP A 97 8.816 11.897 27.322 1.00 32.40 C ATOM 1491 OD1 ASP A 97 7.962 11.910 28.269 1.00 35.15 O ATOM 1492 OD2 ASP A 97 9.024 12.707 26.364 1.00 31.90 O1-ATOM 1493 H ASP A 97 9.990 8.091 27.157 1.00 23.76 H ATOM 1494 HA ASP A 97 7.884 9.925 26.234 1.00 26.65 H ATOM 1495 HB2 ASP A 97 10.698 10.875 26.972 1.00 28.95 H ATOM 1496 HB3 ASP A 97 9.708 10.177 28.262 1.00 28.95 H ATOM 1497 N VAL A 98 9.365 11.287 24.401 1.00 31.12 N ATOM 1498 CA VAL A 98 9.678 11.794 23.075 1.00 34.18 C ATOM 1499 C VAL A 98 10.739 12.911 23.131 1.00 36.57 C ATOM 1500 O VAL A 98 11.487 13.083 22.167 1.00 39.01 O ATOM 1501 CB VAL A 98 8.388 12.204 22.327 1.00 35.64 C ATOM 1502 CG1 VAL A 98 7.704 13.444 22.908 1.00 36.23 C ATOM 1503 CG2 VAL A 98 8.643 12.401 20.830 1.00 37.81 C ATOM 1504 H VAL A 98 9.070 11.987 25.117 1.00 31.12 H ATOM 1505 HA VAL A 98 10.146 10.973 22.520 1.00 34.18 H ATOM 1506 HB VAL A 98 7.676 11.371 22.420 1.00 35.64 H ATOM 1507 HG11 VAL A 98 8.320 14.341 22.791 1.00 36.23 H ATOM 1508 HG12 VAL A 98 7.480 13.315 23.971 1.00 36.23 H ATOM 1509 HG13 VAL A 98 6.754 13.630 22.395 1.00 36.23 H ATOM 1510 HG21 VAL A 98 9.284 13.266 20.637 1.00 37.81 H ATOM 1511 HG22 VAL A 98 7.699 12.562 20.297 1.00 37.81 H ATOM 1512 HG23 VAL A 98 9.120 11.516 20.396 1.00 37.81 H ATOM 1513 N GLU A 99 10.707 13.747 24.237 1.00 36.79 N ATOM 1514 CA GLU A 99 11.540 14.962 24.312 1.00 37.25 C ATOM 1515 C GLU A 99 12.982 14.518 24.628 1.00 35.42 C ATOM 1516 O GLU A 99 13.824 14.364 23.741 1.00 35.95 O ATOM 1517 CB GLU A 99 10.944 15.971 25.310 1.00 38.52 C ATOM 1518 CG GLU A 99 11.735 17.272 25.501 1.00 40.68 C ATOM 1519 CD GLU A 99 11.632 18.342 24.405 1.00 40.32 C ATOM 1520 OE1 GLU A 99 11.272 17.927 23.269 1.00 42.00 O ATOM 1521 OE2 GLU A 99 11.927 19.515 24.776 1.00 39.81 O1-ATOM 1522 H GLU A 99 10.104 13.521 25.041 1.00 36.79 H ATOM 1523 HA GLU A 99 11.558 15.406 23.310 1.00 37.25 H ATOM 1524 HB2 GLU A 99 10.835 15.492 26.292 1.00 38.52 H ATOM 1525 HB3 GLU A 99 9.922 16.217 24.991 1.00 38.52 H ATOM 1526 HG2 GLU A 99 11.372 17.741 26.426 1.00 40.68 H ATOM 1527 HG3 GLU A 99 12.798 17.059 25.660 1.00 40.68 H ATOM 1528 N THR A 100 13.262 14.193 25.941 1.00 33.45 N ATOM 1529 CA THR A 100 14.604 13.726 26.327 1.00 30.76 C ATOM 1530 C THR A 100 14.772 12.231 25.973 1.00 29.54 C ATOM 1531 O THR A 100 15.869 11.702 25.797 1.00 27.64 O ATOM 1532 CB THR A 100 14.869 13.982 27.814 1.00 32.08 C ATOM 1533 OG1 THR A 100 13.798 13.429 28.587 1.00 31.07 O

ATOM 1534 CG2 THR A 100 14.947 15.470 28.136 1.00 31.32 C ATOM 1535 H THR A 100 12.565 14.271 26.675 1.00 33.45 H ATOM 1536 HA THR A 100 15.341 14.268 25.722 1.00 30.76 H ATOM 1537 HB THR A 100 15.811 13.515 28.123 1.00 32.08 H ATOM 1538 HG21 THR A 100 15.739 15.960 27.561 1.00 31.32 H ATOM 1539 HG22 THR A 100 15.153 15.614 29.202 1.00 31.32 H ATOM 1540 HG23 THR A 100 13.998 15.977 27.933 1.00 31.32 H ATOM 1541 HG1 THR A 100 14.116 12.495 28.827 1.00 31.07 H ATOM 1542 N GLY A 101 13.592 11.515 25.938 1.00 27.89 N ATOM 1543 CA GLY A 101 13.512 10.179 25.402 1.00 26.56 C ATOM 1544 C GLY A 101 13.608 8.988 26.353 1.00 26.87 C ATOM 1545 O GLY A 101 13.589 7.837 25.899 1.00 23.77 O ATOM 1546 H GLY A 101 12.754 11.973 26.281 1.00 27.89 H ATOM 1547 HA2 GLY A 101 12.545 10.109 24.895 1.00 26.56 H ATOM 1548 HA3 GLY A 101 14.302 10.058 24.653 1.00 26.56 H ATOM 1549 N GLU A 102 13.679 9.287 27.693 1.00 26.91 N ATOM 1550 CA GLU A 102 13.677 8.268 28.733 1.00 28.70 C ATOM 1551 C GLU A 102 12.326 7.494 28.827 1.00 27.88 C ATOM 1552 O GLU A 102 11.299 7.788 28.217 1.00 28.73 O ATOM 1553 CB GLU A 102 14.041 8.865 30.113 1.00 30.68 C ATOM 1554 CG GLU A 102 15.470 9.412 30.201 1.00 33.46 C ATOM 1555 CD GLU A 102 15.696 10.811 29.627 1.00 35.00 C ATOM 1556 OE1 GLU A 102 14.687 11.316 29.030 1.00 33.00 O ATOM 1557 OE2 GLU A 102 16.844 11.297 29.819 1.00 36.73 O1-ATOM 1558 H GLU A 102 13.814 10.269 27.997 1.00 26.91 H ATOM 1559 HA GLU A 102 14.437 7.528 28.449 1.00 28.70 H ATOM 1560 HB2 GLU A 102 13.948 8.096 30.888 1.00 30.68 H ATOM 1561 HB3 GLU A 102 13.315 9.643 30.382 1.00 30.68 H ATOM 1562 HG2 GLU A 102 15.746 9.468 31.262 1.00 33.46 H ATOM 1563 HG3 GLU A 102 16.172 8.718 29.725 1.00 33.46 H ATOM 1564 N LEU A 404 12.421 6.391 29.663 1.00 28.74 N ATOM 1565 CA LEU A 404 11.370 5.391 29.918 1.00 28.64 C ATOM 1566 C LEU A 404 10.735 5.719 31.287 1.00 28.25 C ATOM 1567 O LEU A 404 11.389 6.136 32.245 1.00 29.23 O ATOM 1568 CB LEU A 404 12.038 3.998 29.937 1.00 29.83 C ATOM 1569 CG LEU A 404 11.178 2.797 29.489 1.00 31.36 C ATOM 1570 CD1 LEU A 404 12.103 1.610 29.181 1.00 32.23 C ATOM 1571 CD2 LEU A 404 10.156 2.344 30.530 1.00 35.13 C ATOM 1572 H LEU A 404 13.284 6.249 30.174 1.00 28.74 H ATOM 1573 HA LEU A 404 10.627 5.467 29.123 1.00 28.64 H ATOM 1574 HB2 LEU A 404 12.458 3.796 30.932 1.00 29.83 H ATOM 1575 HB3 LEU A 404 12.902 4.040 29.257 1.00 29.83 H ATOM 1576 HG LEU A 404 10.651 3.059 28.563 1.00 31.36 H ATOM 1577 HD11 LEU A 404 12.634 1.277 30.079 1.00 32.23 H ATOM 1578 HD12 LEU A 404 12.852 1.880 28.429 1.00 32.23 H ATOM 1579 HD13 LEU A 404 11.532 0.762 28.789 1.00 32.23 H ATOM 1580 HD21 LEU A 404 10.604 2.263 31.526 1.00 35.13 H ATOM 1581 HD22 LEU A 404 9.739 1.365 30.270 1.00 35.13 H ATOM 1582 HD23 LEU A 404 9.312 3.027 30.584 1.00 35.13 H ATOM 1583 N ARG A 405 9.384 5.422 31.376 1.00 27.15 N ATOM 1584 CA ARG A 405 8.655 5.514 32.636 1.00 26.06 C ATOM 1585 C ARG A 405 7.440 4.550 32.642 1.00 23.54 C ATOM 1586 O ARG A 405 6.905 4.134 31.612 1.00 23.33 O ATOM 1587 CB ARG A 405 8.218 6.956 32.952 1.00 26.02 C ATOM 1588 CG ARG A 405 7.434 7.607 31.810 1.00 30.70 C ATOM 1589 CD ARG A 405 6.701 8.868 32.243 1.00 33.03 C ATOM 1590 NE ARG A 405 5.836 9.368 31.161 1.00 34.59 N ATOM 1591 CZ ARG A 405 6.267 10.222 30.189 1.00 34.39 C ATOM 1592 NH1 ARG A 405 7.539 10.652 30.146 1.00 35.06 N ATOM 1593 NH2 ARG A 405 5.440 10.677 29.224 1.00 33.95 N1+ATOM 1594 H ARG A 405 8.859 5.128 30.537 1.00 27.15 H ATOM 1595 HA ARG A 405 9.331 5.177 33.432 1.00 26.06 H ATOM 1596 HB2 ARG A 405 9.102 7.571 33.162 1.00 26.02 H ATOM 1597 HB3 ARG A 405 7.609 6.959 33.865 1.00 26.02 H ATOM 1598 HG2 ARG A 405 8.105 7.838 30.974 1.00 30.70 H ATOM 1599 HG3 ARG A 405 6.698 6.900 31.427 1.00 30.70 H ATOM 1600 HD2 ARG A 405 6.047 8.656 33.096 1.00 33.03 H

ATOM 1601 HD3 ARG A 405 7.384 9.658 32.573 1.00 33.03 H ATOM 1602 HE ARG A 405 4.872 9.029 31.134 1.00 34.59 H ATOM 1603 HH11 ARG A 405 7.806 11.304 29.337 1.00 35.06 H ATOM 1604 HH12 ARG A 405 8.268 10.397 30.792 1.00 35.06 H ATOM 1605 HH21 ARG A 405 5.883 11.267 28.511 1.00 33.95 H ATOM 1606 HH22 ARG A 405 4.450 10.481 29.197 1.00 33.95 H ATOM 1607 N TYR A 406 6.972 4.251 33.913 1.00 21.06 N ATOM 1608 CA TYR A 406 5.781 3.425 34.144 1.00 21.28 C ATOM 1609 C TYR A 406 4.665 4.396 34.556 1.00 22.90 C ATOM 1610 O TYR A 406 4.616 4.905 35.675 1.00 23.37 O ATOM 1611 CB TYR A 406 6.020 2.385 35.248 1.00 20.92 C ATOM 1612 CG TYR A 406 6.720 1.154 34.721 1.00 19.76 C ATOM 1613 CD1 TYR A 406 5.981 0.013 34.373 1.00 22.03 C ATOM 1614 CD2 TYR A 406 8.110 1.152 34.528 1.00 18.89 C ATOM 1615 CE1 TYR A 406 6.622 -1.108 33.841 1.00 22.54 C ATOM 1616 CE2 TYR A 406 8.748 0.035 33.990 1.00 20.01 C ATOM 1617 CZ TYR A 406 7.999 -1.083 33.645 1.00 22.89 C ATOM 1618 OH TYR A 406 8.659 -2.146 33.102 1.00 26.83 O ATOM 1619 H TYR A 406 7.441 4.625 34.732 1.00 21.06 H ATOM 1620 HA TYR A 406 5.511 2.925 33.212 1.00 21.28 H ATOM 1621 HB2 TYR A 406 5.067 2.077 35.694 1.00 20.92 H ATOM 1622 HB3 TYR A 406 6.606 2.809 36.074 1.00 20.92 H ATOM 1623 HD1 TYR A 406 4.900 -0.008 34.501 1.00 22.03 H ATOM 1624 HD2 TYR A 406 8.704 2.025 34.785 1.00 18.89 H ATOM 1625 HE1 TYR A 406 6.033 -1.980 33.571 1.00 22.54 H ATOM 1626 HE2 TYR A 406 9.824 0.037 33.834 1.00 20.01 H ATOM 1627 HH TYR A 406 8.014 -2.854 32.930 1.00 26.83 H ATOM 1628 N SER A 407 3.789 4.708 33.529 1.00 21.32 N ATOM 1629 CA SER A 407 2.773 5.765 33.639 1.00 20.89 C ATOM 1630 C SER A 407 1.403 5.131 33.876 1.00 20.00 C ATOM 1631 O SER A 407 1.115 4.025 33.414 1.00 16.33 O ATOM 1632 CB SER A 407 2.693 6.606 32.357 1.00 21.20 C ATOM 1633 OG SER A 407 3.924 7.288 32.107 1.00 22.45 O ATOM 1634 H SER A 407 3.816 4.125 32.681 1.00 21.32 H ATOM 1635 HA SER A 407 3.035 6.408 34.487 1.00 20.89 H ATOM 1636 HB2 SER A 407 1.907 7.364 32.437 1.00 21.20 H ATOM 1637 HB3 SER A 407 2.470 5.982 31.484 1.00 21.20 H ATOM 1638 HG SER A 407 4.609 6.601 32.227 1.00 22.45 H ATOM 1639 N VAL A 408 0.503 5.918 34.581 1.00 19.24 N ATOM 1640 CA VAL A 408 -0.840 5.436 34.921 1.00 20.08 C ATOM 1641 C VAL A 408 -1.872 5.811 33.829 1.00 18.81 C ATOM 1642 O VAL A 408 -1.939 6.924 33.297 1.00 17.91 O ATOM 1643 CB VAL A 408 -1.366 5.935 36.295 1.00 21.61 C ATOM 1644 CG1 VAL A 408 -0.548 5.381 37.458 1.00 22.19 C ATOM 1645 CG2 VAL A 408 -1.458 7.456 36.421 1.00 22.81 C ATOM 1646 H VAL A 408 0.766 6.856 34.862 1.00 19.24 H ATOM 1647 HA VAL A 408 -0.788 4.342 34.966 1.00 20.08 H ATOM 1648 HB VAL A 408 -2.387 5.552 36.414 1.00 21.61 H ATOM 1649 HG11 VAL A 408 0.497 5.702 37.407 1.00 22.19 H ATOM 1650 HG12 VAL A 408 -0.586 4.290 37.458 1.00 22.19 H ATOM 1651 HG13 VAL A 408 -0.955 5.717 38.419 1.00 22.19 H ATOM 1652 HG21 VAL A 408 -0.491 7.944 36.267 1.00 22.81 H ATOM 1653 HG22 VAL A 408 -1.817 7.741 37.417 1.00 22.81 H ATOM 1654 HG23 VAL A 408 -2.175 7.858 35.703 1.00 22.81 H ATOM 1655 N ILE A 409 -2.794 4.805 33.587 1.00 18.22 N ATOM 1656 CA ILE A 409 -3.977 5.020 32.754 1.00 18.05 C ATOM 1657 C ILE A 409 -4.968 5.856 33.603 1.00 17.79 C ATOM 1658 O ILE A 409 -5.278 5.557 34.760 1.00 16.05 O ATOM 1659 CB ILE A 409 -4.601 3.672 32.307 1.00 17.84 C ATOM 1660 CG1 ILE A 409 -3.632 2.927 31.358 1.00 17.31 C ATOM 1661 CG2 ILE A 409 -5.969 3.863 31.636 1.00 18.18 C ATOM 1662 CD1 ILE A 409 -4.055 1.498 31.048 1.00 16.62 C ATOM 1663 H ILE A 409 -2.652 3.876 33.989 1.00 18.22 H ATOM 1664 HA ILE A 409 -3.667 5.598 31.878 1.00 18.05 H ATOM 1665 HB ILE A 409 -4.753 3.052 33.199 1.00 17.84 H ATOM 1666 HG12 ILE A 409 -2.631 2.885 31.802 1.00 17.31 H ATOM 1667 HG13 ILE A 409 -3.534 3.480 30.417 1.00 17.31 H

ATOM 1668 HG21 ILE A 409 -5.885 4.470 30.729 1.00 18.18 H ATOM 1669 HG22 ILE A 409 -6.683 4.346 32.309 1.00 18.18 H ATOM 1670 HG23 ILE A 409 -6.415 2.903 31.360 1.00 18.18 H ATOM 1671 HD11 ILE A 409 -4.204 0.928 31.969 1.00 16.62 H ATOM 1672 HD12 ILE A 409 -3.281 0.996 30.460 1.00 16.62 H ATOM 1673 HD13 ILE A 409 -4.979 1.464 30.465 1.00 16.62 H ATOM 1674 N ARG A 410 -5.507 6.947 32.937 1.00 18.91 N ATOM 1675 CA ARG A 410 -6.405 7.898 33.598 1.00 21.33 C ATOM 1676 C ARG A 410 -7.885 7.522 33.422 1.00 21.05 C ATOM 1677 O ARG A 410 -8.748 7.869 34.232 1.00 20.21 O ATOM 1678 CB ARG A 410 -6.199 9.297 32.981 1.00 22.40 C ATOM 1679 CG ARG A 410 -6.864 10.418 33.789 1.00 28.41 C ATOM 1680 CD ARG A 410 -6.884 11.746 33.037 1.00 30.67 C ATOM 1681 NE ARG A 410 -7.850 11.729 31.929 1.00 34.39 N ATOM 1682 CZ ARG A 410 -8.190 12.826 31.209 1.00 36.01 C ATOM 1683 NH1 ARG A 410 -7.630 14.034 31.443 1.00 38.94 N ATOM 1684 NH2 ARG A 410 -9.106 12.718 30.232 1.00 36.13 N1+ATOM 1685 H ARG A 410 -5.281 7.078 31.937 1.00 18.91 H ATOM 1686 HA ARG A 410 -6.177 7.907 34.670 1.00 21.33 H ATOM 1687 HB2 ARG A 410 -6.577 9.305 31.951 1.00 22.40 H ATOM 1688 HB3 ARG A 410 -5.127 9.510 32.912 1.00 22.40 H ATOM 1689 HG2 ARG A 410 -7.895 10.162 34.050 1.00 28.41 H ATOM 1690 HG3 ARG A 410 -6.315 10.545 34.730 1.00 28.41 H ATOM 1691 HD2 ARG A 410 -7.187 12.533 33.735 1.00 30.67 H ATOM 1692 HD3 ARG A 410 -5.892 11.972 32.632 1.00 30.67 H ATOM 1693 HE ARG A 410 -8.366 10.887 31.679 1.00 34.39 H ATOM 1694 HH11 ARG A 410 -7.896 14.844 30.899 1.00 38.94 H ATOM 1695 HH12 ARG A 410 -6.968 14.167 32.197 1.00 38.94 H ATOM 1696 HH21 ARG A 410 -9.474 13.505 29.718 1.00 36.13 H ATOM 1697 HH22 ARG A 410 -9.634 11.792 30.058 1.00 36.13 H ATOM 1698 N GLU A 411 -8.196 7.034 32.166 1.00 20.64 N ATOM 1699 CA GLU A 411 -9.560 7.015 31.635 1.00 21.34 C ATOM 1700 C GLU A 411 -9.567 6.014 30.474 1.00 19.98 C ATOM 1701 O GLU A 411 -8.627 5.918 29.684 1.00 17.31 O ATOM 1702 CB GLU A 411 -9.907 8.438 31.194 1.00 23.46 C ATOM 1703 CG GLU A 411 -11.185 8.616 30.387 1.00 28.29 C ATOM 1704 CD GLU A 411 -11.309 10.046 29.848 1.00 31.79 C ATOM 1705 OE1 GLU A 411 -10.254 10.762 29.900 1.00 32.06 O ATOM 1706 OE2 GLU A 411 -12.448 10.365 29.416 1.00 34.69 O1-ATOM 1707 H GLU A 411 -7.437 6.728 31.554 1.00 20.64 H ATOM 1708 HA GLU A 411 -10.238 6.686 32.430 1.00 21.34 H ATOM 1709 HB2 GLU A 411 -9.064 8.833 30.620 1.00 23.46 H ATOM 1710 HB3 GLU A 411 -9.968 9.080 32.083 1.00 23.46 H ATOM 1711 HG2 GLU A 411 -11.198 7.948 29.521 1.00 28.29 H ATOM 1712 HG3 GLU A 411 -12.057 8.381 31.008 1.00 28.29 H ATOM 1713 N VAL A 412 -10.721 5.256 30.429 1.00 18.26 N ATOM 1714 CA VAL A 412 -10.929 4.147 29.495 1.00 18.82 C ATOM 1715 C VAL A 412 -12.190 4.529 28.713 1.00 21.06 C ATOM 1716 O VAL A 412 -13.268 4.715 29.281 1.00 20.61 O ATOM 1717 CB VAL A 412 -11.149 2.822 30.258 1.00 20.10 C ATOM 1718 CG1 VAL A 412 -11.455 1.664 29.301 1.00 23.17 C ATOM 1719 CG2 VAL A 412 -9.935 2.468 31.121 1.00 20.77 C ATOM 1720 H VAL A 412 -11.490 5.478 31.056 1.00 18.26 H ATOM 1721 HA VAL A 412 -10.062 4.065 28.833 1.00 18.82 H ATOM 1722 HB VAL A 412 -12.010 2.928 30.931 1.00 20.10 H ATOM 1723 HG11 VAL A 412 -10.663 1.538 28.557 1.00 23.17 H ATOM 1724 HG12 VAL A 412 -12.396 1.828 28.766 1.00 23.17 H ATOM 1725 HG13 VAL A 412 -11.555 0.721 29.850 1.00 23.17 H ATOM 1726 HG21 VAL A 412 -9.020 2.412 30.525 1.00 20.77 H ATOM 1727 HG22 VAL A 412 -10.085 1.500 31.606 1.00 20.77 H ATOM 1728 HG23 VAL A 412 -9.778 3.208 31.913 1.00 20.77 H ATOM 1729 N LEU A 413 -11.989 4.679 27.357 1.00 20.90 N ATOM 1730 CA LEU A 413 -13.044 5.090 26.444 1.00 19.81 C ATOM 1731 C LEU A 413 -13.559 3.825 25.714 1.00 20.74 C ATOM 1732 O LEU A 413 -12.772 3.112 25.077 1.00 20.82 O ATOM 1733 CB LEU A 413 -12.551 6.074 25.365 1.00 21.96 C ATOM 1734 CG LEU A 413 -12.076 7.468 25.822 1.00 23.19 C

ATOM 1735 CD1 LEU A 413 -13.086 8.169 26.727 1.00 23.75 C ATOM 1736 CD2 LEU A 413 -10.689 7.455 26.463 1.00 21.51 C ATOM 1737 H LEU A 413 -11.064 4.468 26.954 1.00 20.90 H ATOM 1738 HA LEU A 413 -13.832 5.574 27.017 1.00 19.81 H ATOM 1739 HB2 LEU A 413 -13.378 6.228 24.657 1.00 21.96 H ATOM 1740 HB3 LEU A 413 -11.753 5.610 24.776 1.00 21.96 H ATOM 1741 HG LEU A 413 -11.988 8.074 24.909 1.00 23.19 H ATOM 1742 HD11 LEU A 413 -13.141 7.701 27.715 1.00 23.75 H ATOM 1743 HD12 LEU A 413 -14.086 8.155 26.282 1.00 23.75 H ATOM 1744 HD13 LEU A 413 -12.803 9.217 26.871 1.00 23.75 H ATOM 1745 HD21 LEU A 413 -10.681 6.937 27.424 1.00 21.51 H ATOM 1746 HD22 LEU A 413 -10.341 8.479 26.641 1.00 21.51 H ATOM 1747 HD23 LEU A 413 -9.960 6.970 25.807 1.00 21.51 H ATOM 1748 N PRO A 414 -14.927 3.583 25.768 1.00 20.99 N ATOM 1749 CA PRO A 414 -15.579 2.510 24.996 1.00 21.79 C ATOM 1750 C PRO A 414 -15.480 2.592 23.450 1.00 22.11 C ATOM 1751 O PRO A 414 -14.698 3.326 22.849 1.00 22.50 O ATOM 1752 CB PRO A 414 -17.055 2.585 25.430 1.00 21.77 C ATOM 1753 CG PRO A 414 -17.018 3.270 26.784 1.00 23.25 C ATOM 1754 CD PRO A 414 -15.887 4.266 26.628 1.00 20.02 C ATOM 1755 HA PRO A 414 -15.125 1.562 25.311 1.00 21.79 H ATOM 1756 HB2 PRO A 414 -17.521 1.596 25.486 1.00 21.77 H ATOM 1757 HB3 PRO A 414 -17.643 3.192 24.731 1.00 21.77 H ATOM 1758 HG2 PRO A 414 -17.967 3.744 27.049 1.00 23.25 H ATOM 1759 HG3 PRO A 414 -16.771 2.537 27.561 1.00 23.25 H ATOM 1760 HD2 PRO A 414 -15.463 4.522 27.600 1.00 20.02 H ATOM 1761 HD3 PRO A 414 -16.212 5.176 26.113 1.00 20.02 H ATOM 1762 N THR A 415 -16.285 1.667 22.796 1.00 21.55 N ATOM 1763 CA THR A 415 -16.096 1.323 21.397 1.00 20.85 C ATOM 1764 C THR A 415 -16.565 2.393 20.398 1.00 21.62 C ATOM 1765 O THR A 415 -17.627 3.003 20.477 1.00 21.71 O ATOM 1766 CB THR A 415 -16.775 -0.014 21.000 1.00 21.90 C ATOM 1767 OG1 THR A 415 -18.131 -0.053 21.455 1.00 21.14 O ATOM 1768 CG2 THR A 415 -16.041 -1.216 21.584 1.00 21.85 C ATOM 1769 H THR A 415 -17.037 1.178 23.268 1.00 21.55 H ATOM 1770 HA THR A 415 -15.018 1.200 21.279 1.00 20.85 H ATOM 1771 HB THR A 415 -16.795 -0.112 19.908 1.00 21.90 H ATOM 1772 HG21 THR A 415 -15.003 -1.253 21.238 1.00 21.85 H ATOM 1773 HG22 THR A 415 -16.537 -2.147 21.288 1.00 21.85 H ATOM 1774 HG23 THR A 415 -16.048 -1.193 22.679 1.00 21.85 H ATOM 1775 HG1 THR A 415 -18.561 -0.826 21.043 1.00 21.14 H ATOM 1776 N ARG A 416 -15.692 2.495 19.324 1.00 21.94 N ATOM 1777 CA ARG A 416 -16.003 3.185 18.079 1.00 23.95 C ATOM 1778 C ARG A 416 -15.279 2.414 16.960 1.00 24.77 C ATOM 1779 O ARG A 416 -14.410 1.574 17.211 1.00 24.62 O ATOM 1780 CB ARG A 416 -15.630 4.672 18.126 1.00 22.98 C ATOM 1781 CG ARG A 416 -14.130 4.931 18.298 1.00 25.40 C ATOM 1782 CD ARG A 416 -13.802 6.423 18.227 1.00 28.20 C ATOM 1783 NE ARG A 416 -12.362 6.661 18.023 1.00 28.62 N ATOM 1784 CZ ARG A 416 -11.680 6.285 16.906 1.00 28.24 C ATOM 1785 NH1 ARG A 416 -12.329 5.857 15.800 1.00 27.21 N ATOM 1786 NH2 ARG A 416 -10.326 6.345 16.885 1.00 28.22 N1+ATOM 1787 H ARG A 416 -14.769 2.049 19.392 1.00 21.94 H ATOM 1788 HA ARG A 416 -17.082 3.093 17.905 1.00 23.95 H ATOM 1789 HB2 ARG A 416 -16.171 5.159 18.947 1.00 22.98 H ATOM 1790 HB3 ARG A 416 -15.967 5.151 17.198 1.00 22.98 H ATOM 1791 HG2 ARG A 416 -13.780 4.533 19.258 1.00 25.40 H ATOM 1792 HG3 ARG A 416 -13.577 4.388 17.526 1.00 25.40 H ATOM 1793 HD2 ARG A 416 -14.345 6.936 17.426 1.00 28.20 H ATOM 1794 HD3 ARG A 416 -14.085 6.911 19.167 1.00 28.20 H ATOM 1795 HE ARG A 416 -11.837 7.139 18.748 1.00 28.62 H ATOM 1796 HH11 ARG A 416 -11.834 5.455 15.010 1.00 27.21 H ATOM 1797 HH12 ARG A 416 -13.341 5.807 15.750 1.00 27.21 H ATOM 1798 HH21 ARG A 416 -9.799 6.121 16.046 1.00 28.22 H ATOM 1799 HH22 ARG A 416 -9.786 6.570 17.715 1.00 28.22 H ATOM 1800 N ARG A 417 -15.666 2.729 15.673 1.00 24.64 N ATOM 1801 CA ARG A 417 -15.176 1.985 14.501 1.00 26.55 C

ATOM 1802 C ARG A 417 -13.947 2.660 13.855 1.00 26.04 C ATOM 1803 O ARG A 417 -13.750 3.876 13.916 1.00 27.30 O ATOM 1804 CB ARG A 417 -16.299 1.849 13.454 1.00 28.28 C ATOM 1805 CG ARG A 417 -17.253 0.690 13.778 1.00 32.72 C ATOM 1806 CD ARG A 417 -16.786 -0.627 13.150 1.00 36.82 C ATOM 1807 NE ARG A 417 -17.065 -1.784 14.007 1.00 40.01 N ATOM 1808 CZ ARG A 417 -16.999 -3.079 13.591 1.00 41.33 C ATOM 1809 NH1 ARG A 417 -16.730 -3.376 12.294 1.00 42.98 N ATOM 1810 NH2 ARG A 417 -17.128 -4.125 14.437 1.00 39.95 N1+ATOM 1811 H ARG A 417 -16.298 3.507 15.512 1.00 24.64 H ATOM 1812 HA ARG A 417 -14.860 0.992 14.836 1.00 26.55 H ATOM 1813 HB2 ARG A 417 -15.890 1.716 12.445 1.00 28.28 H ATOM 1814 HB3 ARG A 417 -16.878 2.782 13.423 1.00 28.28 H ATOM 1815 HG2 ARG A 417 -17.383 0.601 14.861 1.00 32.72 H ATOM 1816 HG3 ARG A 417 -18.245 0.924 13.372 1.00 32.72 H ATOM 1817 HD2 ARG A 417 -17.309 -0.754 12.197 1.00 36.82 H ATOM 1818 HD3 ARG A 417 -15.707 -0.616 12.968 1.00 36.82 H ATOM 1819 HE ARG A 417 -17.174 -1.621 15.060 1.00 40.01 H ATOM 1820 HH11 ARG A 417 -16.534 -4.328 12.006 1.00 42.98 H ATOM 1821 HH12 ARG A 417 -16.639 -2.651 11.596 1.00 42.98 H ATOM 1822 HH21 ARG A 417 -17.155 -5.090 14.148 1.00 39.95 H ATOM 1823 HH22 ARG A 417 -17.074 -3.977 15.495 1.00 39.95 H ATOM 1824 N ALA A 418 -13.147 1.774 13.134 1.00 25.12 N ATOM 1825 CA ALA A 418 -12.028 2.194 12.266 1.00 25.20 C ATOM 1826 C ALA A 418 -11.518 0.972 11.461 1.00 24.25 C ATOM 1827 O ALA A 418 -12.029 -0.149 11.591 1.00 23.56 O ATOM 1828 CB ALA A 418 -10.893 2.769 13.114 1.00 26.15 C ATOM 1829 H ALA A 418 -13.288 0.757 13.200 1.00 25.12 H ATOM 1830 HA ALA A 418 -12.406 2.949 11.569 1.00 25.20 H ATOM 1831 HB1 ALA A 418 -11.231 3.596 13.743 1.00 26.15 H ATOM 1832 HB2 ALA A 418 -10.086 3.152 12.485 1.00 26.15 H ATOM 1833 HB3 ALA A 418 -10.470 2.004 13.775 1.00 26.15 H ATOM 1834 N ARG A 419 -10.410 1.209 10.641 1.00 23.96 N ATOM 1835 CA ARG A 419 -9.603 0.079 10.183 1.00 23.73 C ATOM 1836 C ARG A 419 -8.691 -0.291 11.367 1.00 22.43 C ATOM 1837 O ARG A 419 -8.477 0.448 12.333 1.00 21.26 O ATOM 1838 CB ARG A 419 -8.733 0.312 8.943 1.00 24.39 C ATOM 1839 CG ARG A 419 -9.521 0.627 7.672 1.00 25.43 C ATOM 1840 CD ARG A 419 -8.597 0.676 6.450 1.00 27.19 C ATOM 1841 NE ARG A 419 -7.688 1.816 6.498 1.00 27.40 N ATOM 1842 CZ ARG A 419 -6.488 1.972 5.890 1.00 24.96 C ATOM 1843 NH1 ARG A 419 -5.828 0.969 5.260 1.00 22.86 N ATOM 1844 NH2 ARG A 419 -5.949 3.212 5.991 1.00 25.08 N1+ATOM 1845 H ARG A 419 -10.080 2.162 10.362 1.00 23.96 H ATOM 1846 HA ARG A 419 -10.267 -0.767 9.997 1.00 23.73 H ATOM 1847 HB2 ARG A 419 -8.144 -0.595 8.753 1.00 24.39 H ATOM 1848 HB3 ARG A 419 -7.991 1.088 9.140 1.00 24.39 H ATOM 1849 HG2 ARG A 419 -10.275 -0.153 7.511 1.00 25.43 H ATOM 1850 HG3 ARG A 419 -10.053 1.579 7.777 1.00 25.43 H ATOM 1851 HD2 ARG A 419 -8.036 -0.252 6.393 1.00 27.19 H ATOM 1852 HD3 ARG A 419 -9.204 0.780 5.546 1.00 27.19 H ATOM 1853 HE ARG A 419 -7.882 2.641 7.142 1.00 27.40 H ATOM 1854 HH11 ARG A 419 -4.937 1.230 4.730 1.00 22.86 H ATOM 1855 HH12 ARG A 419 -6.035 -0.068 5.427 1.00 22.86 H ATOM 1856 HH21 ARG A 419 -5.030 3.515 5.547 1.00 25.08 H ATOM 1857 HH22 ARG A 419 -6.409 3.843 6.663 1.00 25.08 H ATOM 1858 N THR A 420 -8.118 -1.540 11.243 1.00 21.80 N ATOM 1859 CA THR A 420 -7.182 -2.034 12.235 1.00 21.81 C ATOM 1860 C THR A 420 -5.980 -2.628 11.503 1.00 22.41 C ATOM 1861 O THR A 420 -6.059 -3.195 10.412 1.00 22.65 O ATOM 1862 CB THR A 420 -7.838 -3.047 13.180 1.00 22.84 C ATOM 1863 OG1 THR A 420 -8.648 -3.988 12.467 1.00 22.38 O ATOM 1864 CG2 THR A 420 -8.717 -2.370 14.224 1.00 20.87 C ATOM 1865 H THR A 420 -8.317 -2.130 10.431 1.00 21.80 H ATOM 1866 HA THR A 420 -6.815 -1.177 12.808 1.00 21.81 H ATOM 1867 HB THR A 420 -7.065 -3.623 13.699 1.00 22.84 H ATOM 1868 HG21 THR A 420 -8.148 -1.653 14.823 1.00 20.87 H

ATOM 1869 HG22 THR A 420 -9.141 -3.120 14.896 1.00 20.87 H ATOM 1870 HG23 THR A 420 -9.565 -1.853 13.762 1.00 20.87 H ATOM 1871 HG1 THR A 420 -9.193 -3.503 11.801 1.00 22.38 H ATOM 1872 N PHE A 421 -4.787 -2.494 12.178 1.00 22.82 N ATOM 1873 CA PHE A 421 -3.511 -2.840 11.566 1.00 24.08 C ATOM 1874 C PHE A 421 -2.724 -3.780 12.485 1.00 24.48 C ATOM 1875 O PHE A 421 -2.930 -3.832 13.697 1.00 22.13 O ATOM 1876 CB PHE A 421 -2.652 -1.599 11.308 1.00 22.40 C ATOM 1877 CG PHE A 421 -3.218 -0.676 10.261 1.00 23.76 C ATOM 1878 CD1 PHE A 421 -3.687 0.588 10.616 1.00 22.46 C ATOM 1879 CD2 PHE A 421 -3.247 -1.057 8.915 1.00 21.77 C ATOM 1880 CE1 PHE A 421 -4.098 1.484 9.633 1.00 21.30 C ATOM 1881 CE2 PHE A 421 -3.704 -0.177 7.938 1.00 23.68 C ATOM 1882 CZ PHE A 421 -4.097 1.105 8.298 1.00 23.74 C ATOM 1883 H PHE A 421 -4.792 -2.117 13.137 1.00 22.82 H ATOM 1884 HA PHE A 421 -3.704 -3.372 10.629 1.00 24.08 H ATOM 1885 HB2 PHE A 421 -1.638 -1.879 10.993 1.00 22.40 H ATOM 1886 HB3 PHE A 421 -2.523 -1.051 12.250 1.00 22.40 H ATOM 1887 HD1 PHE A 421 -3.695 0.897 11.658 1.00 22.46 H ATOM 1888 HD2 PHE A 421 -2.881 -2.034 8.613 1.00 21.77 H ATOM 1889 HE1 PHE A 421 -4.382 2.496 9.896 1.00 21.30 H ATOM 1890 HE2 PHE A 421 -3.723 -0.473 6.893 1.00 23.68 H ATOM 1891 HZ PHE A 421 -4.381 1.819 7.534 1.00 23.74 H ATOM 1892 N ASP A 422 -1.738 -4.459 11.789 1.00 25.19 N ATOM 1893 CA ASP A 422 -0.700 -5.278 12.418 1.00 25.74 C ATOM 1894 C ASP A 422 0.568 -5.014 11.599 1.00 25.19 C ATOM 1895 O ASP A 422 0.542 -4.813 10.379 1.00 23.83 O ATOM 1896 CB ASP A 422 -1.028 -6.761 12.323 1.00 28.93 C ATOM 1897 CG ASP A 422 -1.844 -7.284 13.475 1.00 32.06 C ATOM 1898 OD1 ASP A 422 -1.998 -6.557 14.492 1.00 34.32 O ATOM 1899 OD2 ASP A 422 -2.304 -8.470 13.330 1.00 30.70 O1-ATOM 1900 H ASP A 422 -1.704 -4.397 10.762 1.00 25.19 H ATOM 1901 HA ASP A 422 -0.546 -4.926 13.443 1.00 25.74 H ATOM 1902 HB2 ASP A 422 -0.107 -7.358 12.308 1.00 28.93 H ATOM 1903 HB3 ASP A 422 -1.565 -6.979 11.392 1.00 28.93 H ATOM 1904 N LEU A 423 1.745 -5.084 12.306 1.00 23.93 N ATOM 1905 CA LEU A 423 3.034 -4.953 11.653 1.00 24.81 C ATOM 1906 C LEU A 423 3.802 -6.272 11.819 1.00 25.32 C ATOM 1907 O LEU A 423 3.418 -7.226 12.492 1.00 26.92 O ATOM 1908 CB LEU A 423 3.828 -3.765 12.221 1.00 23.93 C ATOM 1909 CG LEU A 423 3.137 -2.393 12.081 1.00 24.84 C ATOM 1910 CD1 LEU A 423 3.962 -1.329 12.808 1.00 23.24 C ATOM 1911 CD2 LEU A 423 2.941 -1.982 10.621 1.00 23.18 C ATOM 1912 H LEU A 423 1.739 -5.274 13.346 1.00 23.93 H ATOM 1913 HA LEU A 423 2.893 -4.815 10.576 1.00 24.81 H ATOM 1914 HB2 LEU A 423 4.815 -3.711 11.745 1.00 23.93 H ATOM 1915 HB3 LEU A 423 4.022 -3.951 13.282 1.00 23.93 H ATOM 1916 HG LEU A 423 2.153 -2.432 12.565 1.00 24.84 H ATOM 1917 HD11 LEU A 423 4.961 -1.230 12.371 1.00 23.24 H ATOM 1918 HD12 LEU A 423 4.077 -1.582 13.867 1.00 23.24 H ATOM 1919 HD13 LEU A 423 3.468 -0.354 12.749 1.00 23.24 H ATOM 1920 HD21 LEU A 423 3.890 -1.990 10.076 1.00 23.18 H ATOM 1921 HD22 LEU A 423 2.523 -0.972 10.556 1.00 23.18 H ATOM 1922 HD23 LEU A 423 2.248 -2.652 10.106 1.00 23.18 H ATOM 1923 N GLU A 424 5.003 -6.266 11.128 1.00 24.18 N ATOM 1924 CA GLU A 424 6.053 -7.232 11.412 1.00 23.04 C ATOM 1925 C GLU A 424 7.369 -6.433 11.574 1.00 21.87 C ATOM 1926 O GLU A 424 8.093 -6.082 10.640 1.00 20.95 O ATOM 1927 CB GLU A 424 6.112 -8.261 10.292 1.00 24.69 C ATOM 1928 CG GLU A 424 6.856 -9.530 10.688 1.00 25.62 C ATOM 1929 CD GLU A 424 6.782 -10.612 9.607 1.00 28.36 C ATOM 1930 OE1 GLU A 424 5.795 -10.560 8.820 1.00 29.36 O ATOM 1931 OE2 GLU A 424 7.720 -11.457 9.652 1.00 30.15 O1-ATOM 1932 H GLU A 424 5.159 -5.576 10.384 1.00 24.18 H ATOM 1933 HA GLU A 424 5.823 -7.741 12.355 1.00 23.04 H ATOM 1934 HB2 GLU A 424 6.595 -7.832 9.411 1.00 24.69 H ATOM 1935 HB3 GLU A 424 5.086 -8.519 10.000 1.00 24.69 H

ATOM 1936 HG2 GLU A 424 7.907 -9.296 10.896 1.00 25.62 H ATOM 1937 HG3 GLU A 424 6.425 -9.953 11.602 1.00 25.62 H ATOM 1938 N VAL A 425 7.600 -6.065 12.890 1.00 20.24 N ATOM 1939 CA VAL A 425 8.836 -5.432 13.334 1.00 19.96 C ATOM 1940 C VAL A 425 9.846 -6.580 13.462 1.00 18.96 C ATOM 1941 O VAL A 425 9.602 -7.647 14.032 1.00 16.66 O ATOM 1942 CB VAL A 425 8.666 -4.708 14.682 1.00 19.74 C ATOM 1943 CG1 VAL A 425 10.003 -4.182 15.212 1.00 17.40 C ATOM 1944 CG2 VAL A 425 7.672 -3.551 14.561 1.00 19.65 C ATOM 1945 H VAL A 425 6.874 -6.276 13.599 1.00 20.24 H ATOM 1946 HA VAL A 425 9.163 -4.733 12.562 1.00 19.96 H ATOM 1947 HB VAL A 425 8.271 -5.410 15.425 1.00 19.74 H ATOM 1948 HG11 VAL A 425 10.509 -3.556 14.469 1.00 17.40 H ATOM 1949 HG12 VAL A 425 10.675 -5.001 15.484 1.00 17.40 H ATOM 1950 HG13 VAL A 425 9.856 -3.583 16.113 1.00 17.40 H ATOM 1951 HG21 VAL A 425 8.084 -2.744 13.950 1.00 19.65 H ATOM 1952 HG22 VAL A 425 7.445 -3.136 15.546 1.00 19.65 H ATOM 1953 HG23 VAL A 425 6.723 -3.866 14.117 1.00 19.65 H ATOM 1954 N GLU A 426 11.090 -6.294 12.925 1.00 20.84 N ATOM 1955 CA GLU A 426 12.110 -7.338 12.874 1.00 20.21 C ATOM 1956 C GLU A 426 12.544 -7.742 14.309 1.00 20.58 C ATOM 1957 O GLU A 426 12.583 -6.975 15.272 1.00 17.80 O ATOM 1958 CB GLU A 426 13.321 -6.901 12.042 1.00 22.79 C ATOM 1959 CG GLU A 426 14.112 -8.073 11.453 1.00 26.38 C ATOM 1960 CD GLU A 426 15.230 -7.587 10.521 1.00 27.86 C ATOM 1961 OE1 GLU A 426 15.259 -8.129 9.379 1.00 28.79 O ATOM 1962 OE2 GLU A 426 15.995 -6.709 11.020 1.00 31.49 O1-ATOM 1963 H GLU A 426 11.300 -5.361 12.537 1.00 20.84 H ATOM 1964 HA GLU A 426 11.627 -8.202 12.398 1.00 20.21 H ATOM 1965 HB2 GLU A 426 13.980 -6.274 12.654 1.00 22.79 H ATOM 1966 HB3 GLU A 426 12.978 -6.274 11.212 1.00 22.79 H ATOM 1967 HG2 GLU A 426 14.577 -8.664 12.249 1.00 26.38 H ATOM 1968 HG3 GLU A 426 13.438 -8.736 10.898 1.00 26.38 H ATOM 1969 N GLU A 427 12.884 -9.077 14.413 1.00 20.11 N ATOM 1970 CA GLU A 427 13.501 -9.786 15.553 1.00 21.34 C ATOM 1971 C GLU A 427 12.611 -9.860 16.815 1.00 20.77 C ATOM 1972 O GLU A 427 12.510 -10.882 17.496 1.00 20.96 O ATOM 1973 CB GLU A 427 14.883 -9.205 15.893 1.00 20.59 C ATOM 1974 CG GLU A 427 15.763 -10.172 16.701 1.00 25.08 C ATOM 1975 CD GLU A 427 17.068 -9.566 17.211 1.00 26.91 C ATOM 1976 OE1 GLU A 427 17.195 -8.304 17.067 1.00 28.03 O ATOM 1977 OE2 GLU A 427 17.886 -10.350 17.764 1.00 28.12 O1-ATOM 1978 H GLU A 427 12.708 -9.650 13.595 1.00 20.11 H ATOM 1979 HA GLU A 427 13.621 -10.817 15.197 1.00 21.34 H ATOM 1980 HB2 GLU A 427 14.757 -8.266 16.443 1.00 20.59 H ATOM 1981 HB3 GLU A 427 15.414 -8.949 14.967 1.00 20.59 H ATOM 1982 HG2 GLU A 427 15.219 -10.529 17.582 1.00 25.08 H ATOM 1983 HG3 GLU A 427 16.003 -11.047 16.085 1.00 25.08 H ATOM 1984 N LEU A 428 12.114 -8.643 17.237 1.00 19.60 N ATOM 1985 CA LEU A 428 11.452 -8.495 18.523 1.00 19.38 C ATOM 1986 C LEU A 428 9.921 -8.565 18.408 1.00 18.39 C ATOM 1987 O LEU A 428 9.238 -8.909 19.373 1.00 18.82 O ATOM 1988 CB LEU A 428 11.928 -7.218 19.225 1.00 18.33 C ATOM 1989 CG LEU A 428 13.461 -7.159 19.450 1.00 18.10 C ATOM 1990 CD1 LEU A 428 13.851 -5.860 20.152 1.00 19.64 C ATOM 1991 CD2 LEU A 428 13.992 -8.350 20.250 1.00 20.24 C ATOM 1992 H LEU A 428 12.255 -7.827 16.628 1.00 19.60 H ATOM 1993 HA LEU A 428 11.716 -9.357 19.147 1.00 19.38 H ATOM 1994 HB2 LEU A 428 11.416 -7.129 20.191 1.00 18.33 H ATOM 1995 HB3 LEU A 428 11.622 -6.347 18.633 1.00 18.33 H ATOM 1996 HG LEU A 428 13.963 -7.159 18.475 1.00 18.10 H ATOM 1997 HD11 LEU A 428 13.354 -5.763 21.121 1.00 19.64 H ATOM 1998 HD12 LEU A 428 13.580 -4.998 19.542 1.00 19.64 H ATOM 1999 HD13 LEU A 428 14.932 -5.816 20.318 1.00 19.64 H ATOM 2000 HD21 LEU A 428 13.449 -8.471 21.192 1.00 20.24 H ATOM 2001 HD22 LEU A 428 15.054 -8.219 20.487 1.00 20.24 H ATOM 2002 HD23 LEU A 428 13.906 -9.282 19.685 1.00 20.24 H

ATOM 2003 N HIS A 429 9.377 -8.122 17.219 1.00 19.95 N ATOM 2004 CA HIS A 429 7.935 -8.208 16.934 1.00 20.56 C ATOM 2005 C HIS A 429 7.064 -7.392 17.928 1.00 19.17 C ATOM 2006 O HIS A 429 5.900 -7.679 18.213 1.00 18.50 O ATOM 2007 CB HIS A 429 7.434 -9.657 16.811 1.00 24.01 C ATOM 2008 CG HIS A 429 8.206 -10.537 15.875 1.00 28.33 C ATOM 2009 ND1 HIS A 429 8.989 -10.101 14.832 1.00 29.68 N ATOM 2010 CD2 HIS A 429 8.299 -11.912 15.815 1.00 29.62 C ATOM 2011 CE1 HIS A 429 9.518 -11.204 14.222 1.00 30.87 C ATOM 2012 NE2 HIS A 429 9.111 -12.315 14.789 1.00 30.29 N ATOM 2013 H HIS A 429 10.001 -7.795 16.483 1.00 19.95 H ATOM 2014 HA HIS A 429 7.813 -7.714 15.965 1.00 20.56 H ATOM 2015 HB2 HIS A 429 6.387 -9.651 16.483 1.00 24.01 H ATOM 2016 HB3 HIS A 429 7.433 -10.128 17.803 1.00 24.01 H ATOM 2017 HD1 HIS A 429 9.164 -9.136 14.551 1.00 29.68 H ATOM 2018 HD2 HIS A 429 7.817 -12.634 16.460 1.00 29.62 H ATOM 2019 HE1 HIS A 429 10.187 -11.132 13.375 1.00 30.87 H ATOM 2020 N THR A 430 7.657 -6.216 18.336 1.00 17.30 N ATOM 2021 CA THR A 430 7.075 -5.298 19.312 1.00 17.04 C ATOM 2022 C THR A 430 7.321 -3.866 18.853 1.00 16.72 C ATOM 2023 O THR A 430 8.222 -3.580 18.059 1.00 17.27 O ATOM 2024 CB THR A 430 7.741 -5.457 20.693 1.00 17.25 C ATOM 2025 OG1 THR A 430 9.171 -5.385 20.545 1.00 18.00 O ATOM 2026 CG2 THR A 430 7.332 -6.750 21.391 1.00 16.54 C ATOM 2027 H THR A 430 8.578 -5.978 17.978 1.00 17.30 H ATOM 2028 HA THR A 430 5.996 -5.466 19.380 1.00 17.04 H ATOM 2029 HB THR A 430 7.455 -4.625 21.347 1.00 17.25 H ATOM 2030 HG21 THR A 430 6.244 -6.813 21.498 1.00 16.54 H ATOM 2031 HG22 THR A 430 7.777 -6.802 22.390 1.00 16.54 H ATOM 2032 HG23 THR A 430 7.682 -7.630 20.850 1.00 16.54 H ATOM 2033 HG1 THR A 430 9.569 -5.862 21.319 1.00 18.00 H ATOM 2034 N LEU A 431 6.525 -2.913 19.479 1.00 15.68 N ATOM 2035 CA LEU A 431 6.830 -1.504 19.297 1.00 16.49 C ATOM 2036 C LEU A 431 6.369 -0.607 20.463 1.00 16.30 C ATOM 2037 O LEU A 431 5.541 -0.931 21.312 1.00 16.22 O ATOM 2038 CB LEU A 431 6.376 -0.930 17.936 1.00 17.44 C ATOM 2039 CG LEU A 431 4.874 -0.617 17.803 1.00 20.68 C ATOM 2040 CD1 LEU A 431 4.647 0.348 16.637 1.00 24.47 C ATOM 2041 CD2 LEU A 431 4.042 -1.873 17.582 1.00 23.56 C ATOM 2042 H LEU A 431 5.734 -3.184 20.081 1.00 15.68 H ATOM 2043 HA LEU A 431 7.927 -1.447 19.306 1.00 16.49 H ATOM 2044 HB2 LEU A 431 6.682 -1.599 17.124 1.00 17.44 H ATOM 2045 HB3 LEU A 431 6.932 0.003 17.771 1.00 17.44 H ATOM 2046 HG LEU A 431 4.516 -0.121 18.710 1.00 20.68 H ATOM 2047 HD11 LEU A 431 5.025 -0.068 15.697 1.00 24.47 H ATOM 2048 HD12 LEU A 431 5.161 1.297 16.819 1.00 24.47 H ATOM 2049 HD13 LEU A 431 3.582 0.568 16.510 1.00 24.47 H ATOM 2050 HD21 LEU A 431 4.345 -2.380 16.661 1.00 23.56 H ATOM 2051 HD22 LEU A 431 2.980 -1.621 17.495 1.00 23.56 H ATOM 2052 HD23 LEU A 431 4.141 -2.576 18.412 1.00 23.56 H ATOM 2053 N VAL A 432 6.985 0.636 20.403 1.00 15.85 N ATOM 2054 CA VAL A 432 6.603 1.820 21.181 1.00 16.77 C ATOM 2055 C VAL A 432 5.590 2.609 20.311 1.00 17.00 C ATOM 2056 O VAL A 432 5.939 3.302 19.352 1.00 17.01 O ATOM 2057 CB VAL A 432 7.870 2.658 21.480 1.00 16.71 C ATOM 2058 CG1 VAL A 432 7.556 4.025 22.086 1.00 17.06 C ATOM 2059 CG2 VAL A 432 8.809 1.910 22.436 1.00 16.02 C ATOM 2060 H VAL A 432 7.778 0.759 19.771 1.00 15.85 H ATOM 2061 HA VAL A 432 6.131 1.496 22.112 1.00 16.77 H ATOM 2062 HB VAL A 432 8.411 2.834 20.540 1.00 16.71 H ATOM 2063 HG11 VAL A 432 7.097 3.912 23.069 1.00 17.06 H ATOM 2064 HG12 VAL A 432 6.889 4.618 21.455 1.00 17.06 H ATOM 2065 HG13 VAL A 432 8.477 4.604 22.211 1.00 17.06 H ATOM 2066 HG21 VAL A 432 8.325 1.737 23.402 1.00 16.02 H ATOM 2067 HG22 VAL A 432 9.718 2.491 22.620 1.00 16.02 H ATOM 2068 HG23 VAL A 432 9.113 0.940 22.032 1.00 16.02 H ATOM 2069 N ALA A 433 4.257 2.399 20.641 1.00 14.98 N

ATOM 2070 CA ALA A 433 3.133 2.950 19.856 1.00 16.47 C ATOM 2071 C ALA A 433 2.462 4.058 20.681 1.00 15.55 C ATOM 2072 O ALA A 433 2.071 3.873 21.836 1.00 17.46 O ATOM 2073 CB ALA A 433 2.093 1.883 19.551 1.00 14.61 C ATOM 2074 H ALA A 433 4.025 1.853 21.489 1.00 14.98 H ATOM 2075 HA ALA A 433 3.521 3.360 18.917 1.00 16.47 H ATOM 2076 HB1 ALA A 433 2.529 1.052 18.991 1.00 14.61 H ATOM 2077 HB2 ALA A 433 1.273 2.300 18.957 1.00 14.61 H ATOM 2078 HB3 ALA A 433 1.657 1.479 20.471 1.00 14.61 H ATOM 2079 N GLU A 434 2.483 5.317 20.102 1.00 17.75 N ATOM 2080 CA GLU A 434 2.055 6.540 20.805 1.00 16.51 C ATOM 2081 C GLU A 434 2.966 6.930 21.982 1.00 17.32 C ATOM 2082 O GLU A 434 2.777 7.967 22.620 1.00 18.05 O ATOM 2083 CB GLU A 434 0.596 6.508 21.300 1.00 18.46 C ATOM 2084 CG GLU A 434 -0.397 6.443 20.155 1.00 16.61 C ATOM 2085 CD GLU A 434 -0.487 7.740 19.382 1.00 19.37 C ATOM 2086 OE1 GLU A 434 -0.579 8.832 20.034 1.00 20.97 O ATOM 2087 OE2 GLU A 434 -0.473 7.624 18.122 1.00 17.32 O1-ATOM 2088 H GLU A 434 2.784 5.411 19.125 1.00 17.75 H ATOM 2089 HA GLU A 434 2.177 7.346 20.069 1.00 16.51 H ATOM 2090 HB2 GLU A 434 0.388 7.391 21.918 1.00 18.46 H ATOM 2091 HB3 GLU A 434 0.430 5.650 21.960 1.00 18.46 H ATOM 2092 HG2 GLU A 434 -0.116 5.629 19.483 1.00 16.61 H ATOM 2093 HG3 GLU A 434 -1.398 6.211 20.531 1.00 16.61 H ATOM 2094 N GLY A 435 3.958 6.022 22.291 1.00 16.06 N ATOM 2095 CA GLY A 435 4.697 6.044 23.533 1.00 16.71 C ATOM 2096 C GLY A 435 4.696 4.696 24.270 1.00 16.61 C ATOM 2097 O GLY A 435 5.614 4.435 25.052 1.00 16.71 O ATOM 2098 H GLY A 435 4.174 5.300 21.609 1.00 16.06 H ATOM 2099 HA2 GLY A 435 5.731 6.302 23.286 1.00 16.71 H ATOM 2100 HA3 GLY A 435 4.290 6.800 24.211 1.00 16.71 H ATOM 2101 N VAL A 436 3.579 3.900 24.113 1.00 16.53 N ATOM 2102 CA VAL A 436 3.302 2.735 24.969 1.00 15.54 C ATOM 2103 C VAL A 436 3.928 1.479 24.331 1.00 17.17 C ATOM 2104 O VAL A 436 3.880 1.274 23.115 1.00 15.60 O ATOM 2105 CB VAL A 436 1.784 2.537 25.195 1.00 17.30 C ATOM 2106 CG1 VAL A 436 1.519 1.501 26.293 1.00 12.81 C ATOM 2107 CG2 VAL A 436 1.076 3.847 25.564 1.00 12.44 C ATOM 2108 H VAL A 436 2.916 4.087 23.346 1.00 16.53 H ATOM 2109 HA VAL A 436 3.797 2.916 25.926 1.00 15.54 H ATOM 2110 HB VAL A 436 1.328 2.165 24.268 1.00 17.30 H ATOM 2111 HG11 VAL A 436 2.000 1.781 27.235 1.00 12.81 H ATOM 2112 HG12 VAL A 436 1.893 0.516 26.002 1.00 12.81 H ATOM 2113 HG13 VAL A 436 0.447 1.397 26.486 1.00 12.81 H ATOM 2114 HG21 VAL A 436 1.571 4.351 26.398 1.00 12.44 H ATOM 2115 HG22 VAL A 436 0.039 3.662 25.859 1.00 12.44 H ATOM 2116 HG23 VAL A 436 1.054 4.538 24.716 1.00 12.44 H ATOM 2117 N VAL A 437 4.510 0.597 25.234 1.00 17.24 N ATOM 2118 CA VAL A 437 5.135 -0.653 24.795 1.00 17.37 C ATOM 2119 C VAL A 437 4.028 -1.727 24.618 1.00 17.64 C ATOM 2120 O VAL A 437 3.340 -2.168 25.545 1.00 17.07 O ATOM 2121 CB VAL A 437 6.224 -1.113 25.782 1.00 17.40 C ATOM 2122 CG1 VAL A 437 6.787 -2.477 25.378 1.00 17.28 C ATOM 2123 CG2 VAL A 437 7.374 -0.104 25.858 1.00 18.42 C ATOM 2124 H VAL A 437 4.525 0.822 26.241 1.00 17.24 H ATOM 2125 HA VAL A 437 5.606 -0.454 23.827 1.00 17.37 H ATOM 2126 HB VAL A 437 5.790 -1.195 26.782 1.00 17.40 H ATOM 2127 HG11 VAL A 437 7.110 -2.469 24.332 1.00 17.28 H ATOM 2128 HG12 VAL A 437 6.038 -3.264 25.489 1.00 17.28 H ATOM 2129 HG13 VAL A 437 7.644 -2.751 26.000 1.00 17.28 H ATOM 2130 HG21 VAL A 437 7.892 -0.027 24.897 1.00 18.42 H ATOM 2131 HG22 VAL A 437 8.107 -0.414 26.611 1.00 18.42 H ATOM 2132 HG23 VAL A 437 7.023 0.894 26.137 1.00 18.42 H ATOM 2133 N VAL A 438 3.869 -2.100 23.287 1.00 18.11 N ATOM 2134 CA VAL A 438 2.822 -3.006 22.827 1.00 19.07 C ATOM 2135 C VAL A 438 3.378 -4.079 21.857 1.00 21.61 C ATOM 2136 O VAL A 438 4.416 -3.930 21.208 1.00 20.92 O

ATOM 2137 CB VAL A 438 1.660 -2.240 22.155 1.00 19.57 C ATOM 2138 CG1 VAL A 438 0.937 -1.314 23.132 1.00 19.65 C ATOM 2139 CG2 VAL A 438 2.091 -1.444 20.923 1.00 16.22 C ATOM 2140 H VAL A 438 4.505 -1.733 22.562 1.00 18.11 H ATOM 2141 HA VAL A 438 2.433 -3.537 23.701 1.00 19.07 H ATOM 2142 HB VAL A 438 0.933 -2.982 21.815 1.00 19.57 H ATOM 2143 HG11 VAL A 438 1.571 -0.482 23.454 1.00 19.65 H ATOM 2144 HG12 VAL A 438 0.617 -1.863 24.020 1.00 19.65 H ATOM 2145 HG13 VAL A 438 0.044 -0.888 22.664 1.00 19.65 H ATOM 2146 HG21 VAL A 438 2.801 -0.653 21.181 1.00 16.22 H ATOM 2147 HG22 VAL A 438 1.223 -0.973 20.451 1.00 16.22 H ATOM 2148 HG23 VAL A 438 2.556 -2.089 20.174 1.00 16.22 H ATOM 2149 N HIS A 439 2.539 -5.178 21.705 1.00 23.72 N ATOM 2150 CA HIS A 439 2.726 -6.157 20.615 1.00 26.73 C ATOM 2151 C HIS A 439 2.455 -5.424 19.291 1.00 27.00 C ATOM 2152 O HIS A 439 1.573 -4.568 19.187 1.00 25.39 O ATOM 2153 CB HIS A 439 1.718 -7.306 20.740 1.00 30.61 C ATOM 2154 CG HIS A 439 2.035 -8.516 19.928 1.00 35.54 C ATOM 2155 ND1 HIS A 439 1.956 -8.593 18.558 1.00 35.70 N ATOM 2156 CD2 HIS A 439 2.410 -9.786 20.319 1.00 36.20 C ATOM 2157 CE1 HIS A 439 2.313 -9.866 18.199 1.00 36.17 C ATOM 2158 NE2 HIS A 439 2.548 -10.622 19.244 1.00 37.45 N ATOM 2159 H HIS A 439 1.772 -5.314 22.380 1.00 23.72 H ATOM 2160 HA HIS A 439 3.764 -6.508 20.650 1.00 26.73 H ATOM 2161 HB2 HIS A 439 0.704 -6.965 20.493 1.00 30.61 H ATOM 2162 HB3 HIS A 439 1.683 -7.616 21.792 1.00 30.61 H ATOM 2163 HD1 HIS A 439 1.688 -7.857 17.889 1.00 35.70 H ATOM 2164 HD2 HIS A 439 2.574 -10.139 21.328 1.00 36.20 H ATOM 2165 HE1 HIS A 439 2.359 -10.175 17.162 1.00 36.17 H ATOM 2166 N ASN A 440 3.237 -5.831 18.227 1.00 27.76 N ATOM 2167 CA ASN A 440 3.081 -5.265 16.867 1.00 27.67 C ATOM 2168 C ASN A 440 2.013 -5.960 15.978 1.00 28.77 C ATOM 2169 O ASN A 440 1.545 -7.025 16.511 1.00 29.23 O ATOM 2170 CB ASN A 440 4.417 -5.266 16.134 1.00 26.50 C ATOM 2171 CG ASN A 440 4.888 -6.542 15.460 1.00 25.72 C ATOM 2172 OD1 ASN A 440 5.888 -6.531 14.737 1.00 24.77 O ATOM 2173 ND2 ASN A 440 4.216 -7.706 15.649 1.00 26.72 N ATOM 2174 OXT ASN A 440 1.833 -5.462 14.822 1.00 30.88 O1-ATOM 2175 H ASN A 440 3.943 -6.562 18.338 1.00 27.76 H ATOM 2176 HA ASN A 440 2.742 -4.233 16.995 1.00 27.67 H ATOM 2177 HB2 ASN A 440 5.216 -4.952 16.816 1.00 26.50 H ATOM 2178 HB3 ASN A 440 4.375 -4.510 15.343 1.00 26.50 H ATOM 2179 HD21 ASN A 440 4.547 -8.530 15.163 1.00 26.72 H ATOM 2180 HD22 ASN A 440 3.375 -7.817 16.211 1.00 26.72 H TER 2181 ASN A 440 HETATM 2182 CL1 LIG 2 -0.806 -10.606 17.085 1.00 0.00 CL HETATM 2183 C1 LIG 2 -0.998 -8.902 16.620 1.00 0.00 C HETATM 2184 C2 LIG 2 -2.463 -8.583 16.677 1.00 0.00 C HETATM 2185 O1 LIG 2 -2.998 -8.030 17.648 1.00 0.00 O HETATM 2186 N1 LIG 2 -3.165 -8.986 15.562 1.00 0.00 N HETATM 2187 N2 LIG 2 -4.537 -9.022 15.635 1.00 0.00 N HETATM 2188 C3 LIG 2 -5.183 -9.916 16.465 1.00 0.00 C HETATM 2189 O2 LIG 2 -4.600 -10.877 16.967 1.00 0.00 O HETATM 2190 C4 LIG 2 -6.585 -9.595 16.710 1.00 0.00 C HETATM 2191 S1 LIG 2 -7.479 -10.771 17.571 1.00 0.00 S HETATM 2192 C5 LIG 2 -8.874 -9.793 17.647 1.00 0.00 C HETATM 2193 C6 LIG 2 -10.072 -10.151 18.288 1.00 0.00 C HETATM 2194 C7 LIG 2 -11.140 -9.259 18.273 1.00 0.00 C HETATM 2195 C8 LIG 2 -11.057 -8.016 17.638 1.00 0.00 C HETATM 2196 C9 LIG 2 -12.294 -7.094 17.634 1.00 0.00 C HETATM 2197 C10 LIG 2 -13.274 -7.583 16.549 1.00 0.00 C HETATM 2198 C11 LIG 2 -13.040 -7.112 18.992 1.00 0.00 C HETATM 2199 C12 LIG 2 -11.957 -5.620 17.366 1.00 0.00 C HETATM 2200 C13 LIG 2 -9.840 -7.698 16.981 1.00 0.00 C HETATM 2201 C14 LIG 2 -8.708 -8.576 16.981 1.00 0.00 C HETATM 2202 C15 LIG 2 -7.369 -8.490 16.396 1.00 0.00 C HETATM 2203 H6 LIG 2 -10.172 -11.113 18.788 1.00 0.00 H

HETATM 2204 H7 LIG 2 -12.055 -9.581 18.763 1.00 0.00 H HETATM 2205 H1 LIG 2 -12.814 -7.571 15.557 1.00 0.00 H HETATM 2206 H2 LIG 2 -14.168 -6.951 16.507 1.00 0.00 H HETATM 2207 H3 LIG 2 -13.607 -8.611 16.739 1.00 0.00 H HETATM 2208 H4 LIG 2 -13.832 -6.353 19.020 1.00 0.00 H HETATM 2209 H5 LIG 2 -12.353 -6.907 19.819 1.00 0.00 H HETATM 2210 H6 LIG 2 -13.528 -8.071 19.191 1.00 0.00 H HETATM 2211 H7 LIG 2 -11.333 -5.213 18.164 1.00 0.00 H HETATM 2212 H8 LIG 2 -12.866 -5.009 17.322 1.00 0.00 H HETATM 2213 H9 LIG 2 -11.425 -5.476 16.424 1.00 0.00 H HETATM 2214 H13 LIG 2 -9.741 -6.758 16.451 1.00 0.00 H HETATM 2215 H17 LIG 2 -5.025 -8.329 15.079 1.00 0.00 H HETATM 2216 H18 LIG 2 -2.703 -9.161 14.638 1.00 0.00 H HETATM 2217 H19 LIG 2 -0.575 -8.751 15.627 1.00 0.00 H HETATM 2218 H20 LIG 2 -0.484 -8.279 17.353 1.00 0.00 H CONECT 6 2202CONECT 2182 2183CONECT 2183 2182 2184 2217 2218CONECT 2184 2183 2185 2185 2186CONECT 2185 2184 2184CONECT 2186 2184 2187 2216CONECT 2187 2186 2188 2215CONECT 2188 2187 2189 2189 2190CONECT 2189 2188 2188CONECT 2190 2188 2191 2202 2202CONECT 2191 2190 2192CONECT 2192 2191 2193 2201 2201CONECT 2193 2192 2194 2194 2203CONECT 2194 2193 2193 2195 2204CONECT 2195 2194 2196 2200 2200CONECT 2196 2195 2197 2198 2199CONECT 2197 2196 2205 2206 2207CONECT 2198 2196 2208 2209 2210CONECT 2199 2196 2211 2212 2213CONECT 2200 2195 2195 2201 2214CONECT 2201 2192 2192 2200 2202CONECT 2202 2190 2190 2201 6CONECT 2203 2193CONECT 2204 2194CONECT 2205 2197CONECT 2206 2197CONECT 2207 2197CONECT 2208 2198CONECT 2209 2198CONECT 2210 2198CONECT 2211 2199CONECT 2212 2199CONECT 2213 2199CONECT 2214 2200CONECT 2215 2187CONECT 2216 2186CONECT 2217 2183CONECT 2218 2183END

PDB coordinates for ZINC41850812 enzyme covalent complex

REMARK 99 REMARK 99 MOE v2012.10 (Chemical Computing Group Inc.) Sun Jun 16 21:58:17 2013HELIX 1 1 ILE A 19 VAL A 23 1 Generated by MOE 5SHEET 1 LEU A 2 ALA A 3 Generated by MOESHEET 2 ARG A 7 ASP A 10 Generated by MOESHEET 3 THR A 15 ARG A 18 Generated by MOESHEET 4 HIS A 30 ALA A 34 Generated by MOESHEET 5 LEU A 40 ILE A 61 Generated by MOESHEET 6 ILE A 66 ALA A 69 Generated by MOESHEET 7 LYS A 74 THR A 77 Generated by MOESHEET 8 GLY A 80 ALA A 83 Generated by MOESHEET 9 ARG A 92 ARG A 96 Generated by MOESHEET 10 LEU A 404 VAL A 425 Generated by MOESHEET 11 THR A 430 ALA A 433 Generated by MOESHEET 12 VAL A 436 HIS A 439 Generated by MOELINK SG CYS A 1 C11 <0> 2 1555 1555 1.77CRYST1 10.000 10.000 10.000 90.00 90.00 90.00 P1 ATOM 1 N CYS A 1 -3.363 -5.171 17.032 1.00 17.01 N1+ATOM 2 CA CYS A 1 -4.252 -4.506 16.061 1.00 17.88 C ATOM 3 C CYS A 1 -4.672 -3.119 16.585 1.00 17.10 C ATOM 4 O CYS A 1 -5.456 -2.953 17.525 1.00 17.40 O ATOM 5 CB CYS A 1 -5.445 -5.385 15.659 1.00 18.69 C ATOM 6 SG CYS A 1 -5.098 -6.466 14.208 1.00 26.09 S ATOM 7 H1 CYS A 1 -2.478 -5.528 16.506 1.00 17.01 H ATOM 8 H2 CYS A 1 -3.836 -5.962 17.604 1.00 17.01 H ATOM 9 H3 CYS A 1 -2.952 -4.550 17.760 1.00 17.01 H ATOM 10 HA CYS A 1 -3.638 -4.343 15.176 1.00 17.88 H ATOM 11 HB2 CYS A 1 -6.259 -4.734 15.324 1.00 18.69 H ATOM 12 HB3 CYS A 1 -5.847 -5.972 16.487 1.00 18.69 H ATOM 13 N LEU A 2 -4.037 -2.086 15.913 1.00 18.42 N ATOM 14 CA LEU A 2 -4.165 -0.669 16.247 1.00 18.76 C ATOM 15 C LEU A 2 -5.175 -0.080 15.262 1.00 20.52 C ATOM 16 O LEU A 2 -5.447 -0.632 14.193 1.00 20.85 O ATOM 17 CB LEU A 2 -2.832 0.080 16.117 1.00 19.03 C ATOM 18 CG LEU A 2 -1.771 -0.339 17.147 1.00 19.61 C ATOM 19 CD1 LEU A 2 -0.429 0.332 16.852 1.00 18.79 C ATOM 20 CD2 LEU A 2 -2.209 -0.023 18.575 1.00 19.19 C ATOM 21 H LEU A 2 -3.467 -2.292 15.073 1.00 18.42 H ATOM 22 HA LEU A 2 -4.579 -0.576 17.254 1.00 18.76 H ATOM 23 HB2 LEU A 2 -2.434 -0.083 15.109 1.00 19.03 H ATOM 24 HB3 LEU A 2 -3.004 1.160 16.200 1.00 19.03 H ATOM 25 HG LEU A 2 -1.614 -1.418 17.059 1.00 19.61 H ATOM 26 HD11 LEU A 2 -0.511 1.422 16.849 1.00 18.79 H ATOM 27 HD12 LEU A 2 -0.052 0.017 15.876 1.00 18.79 H ATOM 28 HD13 LEU A 2 0.323 0.049 17.597 1.00 18.79 H ATOM 29 HD21 LEU A 2 -2.577 1.002 18.669 1.00 19.19 H ATOM 30 HD22 LEU A 2 -1.383 -0.145 19.281 1.00 19.19 H ATOM 31 HD23 LEU A 2 -3.012 -0.695 18.889 1.00 19.19 H ATOM 32 N ALA A 3 -5.724 1.123 15.661 1.00 20.79 N ATOM 33 CA ALA A 3 -6.718 1.802 14.831 1.00 20.97 C ATOM 34 C ALA A 3 -6.060 2.653 13.729 1.00 21.20 C ATOM 35 O ALA A 3 -4.918 3.101 13.823 1.00 17.71 O ATOM 36 CB ALA A 3 -7.577 2.720 15.698 1.00 21.07 C ATOM 37 H ALA A 3 -5.445 1.564 16.536 1.00 20.79 H ATOM 38 HA ALA A 3 -7.351 1.041 14.363 1.00 20.97 H ATOM 39 HB1 ALA A 3 -6.995 3.574 16.062 1.00 21.07 H ATOM 40 HB2 ALA A 3 -7.965 2.192 16.574 1.00 21.07 H ATOM 41 HB3 ALA A 3 -8.425 3.118 15.131 1.00 21.07 H ATOM 42 N GLU A 4 -6.913 3.016 12.702 1.00 19.98 N ATOM 43 CA GLU A 4 -6.589 4.150 11.825 1.00 21.50 C ATOM 44 C GLU A 4 -6.529 5.414 12.703 1.00 19.63 C ATOM 45 O GLU A 4 -7.447 5.722 13.469 1.00 20.25 O ATOM 46 CB GLU A 4 -7.680 4.318 10.756 1.00 22.26 C ATOM 47 CG GLU A 4 -7.445 5.486 9.791 1.00 25.66 C ATOM 48 CD GLU A 4 -7.751 5.143 8.343 1.00 29.48 C

ATOM 49 OE1 GLU A 4 -8.666 4.299 8.096 1.00 27.53 O ATOM 50 OE2 GLU A 4 -6.970 5.613 7.458 1.00 33.15 O1-ATOM 51 H GLU A 4 -7.763 2.470 12.537 1.00 19.98 H ATOM 52 HA GLU A 4 -5.613 3.958 11.369 1.00 21.50 H ATOM 53 HB2 GLU A 4 -7.754 3.373 10.213 1.00 22.26 H ATOM 54 HB3 GLU A 4 -8.657 4.458 11.239 1.00 22.26 H ATOM 55 HG2 GLU A 4 -8.071 6.339 10.079 1.00 25.66 H ATOM 56 HG3 GLU A 4 -6.404 5.822 9.844 1.00 25.66 H ATOM 57 N GLY A 5 -5.358 6.146 12.585 1.00 19.51 N ATOM 58 CA GLY A 5 -5.167 7.373 13.346 1.00 19.31 C ATOM 59 C GLY A 5 -4.021 7.330 14.360 1.00 19.65 C ATOM 60 O GLY A 5 -3.659 8.352 14.956 1.00 20.50 O ATOM 61 H GLY A 5 -4.558 5.852 11.976 1.00 19.51 H ATOM 62 HA2 GLY A 5 -6.076 7.620 13.903 1.00 19.31 H ATOM 63 HA3 GLY A 5 -4.984 8.185 12.640 1.00 19.31 H ATOM 64 N THR A 6 -3.535 6.067 14.631 1.00 19.33 N ATOM 65 CA THR A 6 -2.589 5.766 15.715 1.00 18.77 C ATOM 66 C THR A 6 -1.151 6.004 15.191 1.00 19.00 C ATOM 67 O THR A 6 -0.754 5.624 14.087 1.00 19.13 O ATOM 68 CB THR A 6 -2.806 4.329 16.255 1.00 17.48 C ATOM 69 OG1 THR A 6 -4.165 4.178 16.721 1.00 17.20 O ATOM 70 CG2 THR A 6 -1.891 4.006 17.423 1.00 15.82 C ATOM 71 H THR A 6 -3.860 5.301 14.035 1.00 19.33 H ATOM 72 HA THR A 6 -2.807 6.483 16.515 1.00 18.77 H ATOM 73 HB THR A 6 -2.651 3.597 15.456 1.00 17.48 H ATOM 74 HG21 THR A 6 -2.145 4.644 18.271 1.00 15.82 H ATOM 75 HG22 THR A 6 -0.833 4.119 17.175 1.00 15.82 H ATOM 76 HG23 THR A 6 -2.052 2.982 17.763 1.00 15.82 H ATOM 77 HG1 THR A 6 -4.219 3.447 17.373 1.00 17.20 H ATOM 78 N ARG A 7 -0.355 6.729 16.061 1.00 19.12 N ATOM 79 CA ARG A 7 0.926 7.332 15.705 1.00 19.92 C ATOM 80 C ARG A 7 2.107 6.568 16.334 1.00 19.18 C ATOM 81 O ARG A 7 2.059 6.049 17.452 1.00 18.31 O ATOM 82 CB ARG A 7 0.926 8.820 16.090 1.00 22.54 C ATOM 83 CG ARG A 7 -0.242 9.583 15.432 1.00 27.77 C ATOM 84 CD ARG A 7 -1.155 10.341 16.394 1.00 32.34 C ATOM 85 NE ARG A 7 -1.803 9.508 17.415 1.00 35.20 N ATOM 86 CZ ARG A 7 -3.099 9.586 17.805 1.00 35.76 C ATOM 87 NH1 ARG A 7 -4.037 9.945 16.908 1.00 38.98 N ATOM 88 NH2 ARG A 7 -3.491 9.241 19.045 1.00 35.78 N1+ATOM 89 H ARG A 7 -0.666 6.905 17.046 1.00 19.12 H ATOM 90 HA ARG A 7 1.021 7.255 14.627 1.00 19.92 H ATOM 91 HB2 ARG A 7 0.910 8.935 17.180 1.00 22.54 H ATOM 92 HB3 ARG A 7 1.872 9.269 15.763 1.00 22.54 H ATOM 93 HG2 ARG A 7 0.190 10.323 14.747 1.00 27.77 H ATOM 94 HG3 ARG A 7 -0.855 8.924 14.809 1.00 27.77 H ATOM 95 HD2 ARG A 7 -0.570 11.096 16.930 1.00 32.34 H ATOM 96 HD3 ARG A 7 -1.918 10.870 15.815 1.00 32.34 H ATOM 97 HE ARG A 7 -1.303 8.680 17.844 1.00 35.20 H ATOM 98 HH11 ARG A 7 -5.013 9.975 17.158 1.00 38.98 H ATOM 99 HH12 ARG A 7 -3.810 9.686 15.933 1.00 38.98 H ATOM 100 HH21 ARG A 7 -2.745 8.886 19.725 1.00 35.78 H ATOM 101 HH22 ARG A 7 -4.446 9.175 19.347 1.00 35.78 H ATOM 102 N ILE A 8 3.235 6.516 15.529 1.00 19.45 N ATOM 103 CA ILE A 8 4.343 5.583 15.776 1.00 20.24 C ATOM 104 C ILE A 8 5.687 6.327 15.737 1.00 20.68 C ATOM 105 O ILE A 8 5.980 7.088 14.812 1.00 17.52 O ATOM 106 CB ILE A 8 4.322 4.446 14.720 1.00 20.89 C ATOM 107 CG1 ILE A 8 3.037 3.606 14.875 1.00 23.90 C ATOM 108 CG2 ILE A 8 5.576 3.568 14.819 1.00 22.39 C ATOM 109 CD1 ILE A 8 2.896 2.505 13.840 1.00 24.72 C ATOM 110 H ILE A 8 3.287 7.143 14.711 1.00 19.45 H ATOM 111 HA ILE A 8 4.216 5.149 16.773 1.00 20.24 H ATOM 112 HB ILE A 8 4.315 4.897 13.717 1.00 20.89 H ATOM 113 HG12 ILE A 8 2.999 3.164 15.878 1.00 23.90 H ATOM 114 HG13 ILE A 8 2.155 4.249 14.781 1.00 23.90 H ATOM 115 HG21 ILE A 8 5.679 3.132 15.818 1.00 22.39 H

ATOM 116 HG22 ILE A 8 6.480 4.147 14.604 1.00 22.39 H ATOM 117 HG23 ILE A 8 5.565 2.755 14.090 1.00 22.39 H ATOM 118 HD11 ILE A 8 3.688 1.764 13.930 1.00 24.72 H ATOM 119 HD12 ILE A 8 2.905 2.909 12.824 1.00 24.72 H ATOM 120 HD13 ILE A 8 1.955 1.979 13.999 1.00 24.72 H ATOM 121 N PHE A 9 6.560 5.998 16.768 1.00 18.79 N ATOM 122 CA PHE A 9 7.866 6.665 16.925 1.00 19.73 C ATOM 123 C PHE A 9 8.991 5.859 16.215 1.00 19.20 C ATOM 124 O PHE A 9 9.451 4.809 16.673 1.00 18.19 O ATOM 125 CB PHE A 9 8.175 6.826 18.425 1.00 20.07 C ATOM 126 CG PHE A 9 9.195 7.859 18.863 1.00 21.73 C ATOM 127 CD1 PHE A 9 9.208 8.226 20.224 1.00 22.42 C ATOM 128 CD2 PHE A 9 10.138 8.446 18.011 1.00 22.09 C ATOM 129 CE1 PHE A 9 10.132 9.149 20.715 1.00 23.73 C ATOM 130 CE2 PHE A 9 11.067 9.371 18.504 1.00 24.03 C ATOM 131 CZ PHE A 9 11.063 9.721 19.852 1.00 23.92 C ATOM 132 H PHE A 9 6.295 5.267 17.446 1.00 18.79 H ATOM 133 HA PHE A 9 7.785 7.657 16.465 1.00 19.73 H ATOM 134 HB2 PHE A 9 7.233 7.086 18.928 1.00 20.07 H ATOM 135 HB3 PHE A 9 8.490 5.861 18.839 1.00 20.07 H ATOM 136 HD1 PHE A 9 8.475 7.804 20.910 1.00 22.42 H ATOM 137 HD2 PHE A 9 10.177 8.222 16.949 1.00 22.09 H ATOM 138 HE1 PHE A 9 10.115 9.431 21.767 1.00 23.73 H ATOM 139 HE2 PHE A 9 11.781 9.827 17.821 1.00 24.03 H ATOM 140 HZ PHE A 9 11.774 10.453 20.229 1.00 23.92 H ATOM 141 N ASP A 10 9.418 6.451 15.026 1.00 19.44 N ATOM 142 CA ASP A 10 10.585 5.978 14.261 1.00 18.50 C ATOM 143 C ASP A 10 11.805 6.837 14.679 1.00 18.88 C ATOM 144 O ASP A 10 11.795 8.065 14.520 1.00 18.16 O ATOM 145 CB ASP A 10 10.334 6.134 12.767 1.00 19.62 C ATOM 146 CG ASP A 10 11.459 5.654 11.874 1.00 19.14 C ATOM 147 OD1 ASP A 10 12.643 5.697 12.323 1.00 18.53 O ATOM 148 OD2 ASP A 10 11.146 5.374 10.671 1.00 18.15 O1-ATOM 149 H ASP A 10 8.943 7.278 14.642 1.00 19.44 H ATOM 150 HA ASP A 10 10.743 4.931 14.504 1.00 18.50 H ATOM 151 HB2 ASP A 10 10.193 7.192 12.519 1.00 19.62 H ATOM 152 HB3 ASP A 10 9.410 5.612 12.491 1.00 19.62 H ATOM 153 N PRO A 11 12.900 6.183 15.218 1.00 17.12 N ATOM 154 CA PRO A 11 14.115 6.889 15.598 1.00 18.18 C ATOM 155 C PRO A 11 15.137 7.095 14.462 1.00 18.06 C ATOM 156 O PRO A 11 16.140 7.785 14.654 1.00 18.97 O ATOM 157 CB PRO A 11 14.726 5.971 16.657 1.00 17.57 C ATOM 158 CG PRO A 11 14.383 4.579 16.136 1.00 19.25 C ATOM 159 CD PRO A 11 13.014 4.761 15.496 1.00 19.07 C ATOM 160 HA PRO A 11 13.869 7.877 16.003 1.00 18.18 H ATOM 161 HB2 PRO A 11 15.803 6.103 16.797 1.00 17.57 H ATOM 162 HB3 PRO A 11 14.232 6.139 17.621 1.00 17.57 H ATOM 163 HG2 PRO A 11 15.118 4.279 15.386 1.00 19.25 H ATOM 164 HG3 PRO A 11 14.388 3.809 16.911 1.00 19.25 H ATOM 165 HD2 PRO A 11 12.911 4.178 14.578 1.00 19.07 H ATOM 166 HD3 PRO A 11 12.211 4.497 16.183 1.00 19.07 H ATOM 167 N VAL A 12 14.925 6.396 13.289 1.00 19.87 N ATOM 168 CA VAL A 12 15.927 6.351 12.214 1.00 20.89 C ATOM 169 C VAL A 12 15.470 7.314 11.115 1.00 22.39 C ATOM 170 O VAL A 12 16.265 8.082 10.572 1.00 22.81 O ATOM 171 CB VAL A 12 16.160 4.941 11.640 1.00 20.98 C ATOM 172 CG1 VAL A 12 17.294 4.939 10.606 1.00 21.58 C ATOM 173 CG2 VAL A 12 16.490 3.926 12.736 1.00 20.02 C ATOM 174 H VAL A 12 14.004 5.932 13.114 1.00 19.87 H ATOM 175 HA VAL A 12 16.873 6.740 12.610 1.00 20.89 H ATOM 176 HB VAL A 12 15.253 4.616 11.125 1.00 20.98 H ATOM 177 HG11 VAL A 12 18.230 5.304 11.043 1.00 21.58 H ATOM 178 HG12 VAL A 12 17.051 5.567 9.744 1.00 21.58 H ATOM 179 HG13 VAL A 12 17.472 3.927 10.226 1.00 21.58 H ATOM 180 HG21 VAL A 12 17.305 4.280 13.377 1.00 20.02 H ATOM 181 HG22 VAL A 12 16.791 2.964 12.309 1.00 20.02 H ATOM 182 HG23 VAL A 12 15.615 3.736 13.360 1.00 20.02 H

ATOM 183 N THR A 13 14.135 7.218 10.747 1.00 22.30 N ATOM 184 CA THR A 13 13.558 8.233 9.871 1.00 24.63 C ATOM 185 C THR A 13 13.115 9.427 10.741 1.00 26.65 C ATOM 186 O THR A 13 12.633 10.456 10.265 1.00 28.16 O ATOM 187 CB THR A 13 12.471 7.765 8.889 1.00 22.74 C ATOM 188 OG1 THR A 13 11.226 7.460 9.517 1.00 21.00 O ATOM 189 CG2 THR A 13 12.919 6.580 8.039 1.00 24.01 C ATOM 190 H THR A 13 13.554 6.463 11.157 1.00 22.30 H ATOM 191 HA THR A 13 14.378 8.628 9.256 1.00 24.63 H ATOM 192 HB THR A 13 12.250 8.600 8.212 1.00 22.74 H ATOM 193 HG21 THR A 13 13.105 5.693 8.654 1.00 24.01 H ATOM 194 HG22 THR A 13 13.831 6.814 7.481 1.00 24.01 H ATOM 195 HG23 THR A 13 12.134 6.305 7.327 1.00 24.01 H ATOM 196 HG1 THR A 13 11.258 6.504 9.849 1.00 21.00 H ATOM 197 N GLY A 14 13.374 9.281 12.094 1.00 27.88 N ATOM 198 CA GLY A 14 13.528 10.399 13.008 1.00 27.37 C ATOM 199 C GLY A 14 12.261 11.208 13.184 1.00 27.32 C ATOM 200 O GLY A 14 12.280 12.417 13.409 1.00 27.94 O ATOM 201 H GLY A 14 13.509 8.331 12.438 1.00 27.88 H ATOM 202 HA2 GLY A 14 14.308 11.053 12.606 1.00 27.37 H ATOM 203 HA3 GLY A 14 13.843 10.007 13.979 1.00 27.37 H ATOM 204 N THR A 15 11.112 10.450 13.152 1.00 25.60 N ATOM 205 CA THR A 15 9.823 11.038 12.836 1.00 24.40 C ATOM 206 C THR A 15 8.751 10.229 13.578 1.00 24.21 C ATOM 207 O THR A 15 8.824 9.021 13.809 1.00 24.38 O ATOM 208 CB THR A 15 9.605 11.039 11.303 1.00 25.21 C ATOM 209 OG1 THR A 15 10.552 11.907 10.662 1.00 28.70 O ATOM 210 CG2 THR A 15 8.232 11.529 10.861 1.00 26.82 C ATOM 211 H THR A 15 11.184 9.443 13.346 1.00 25.60 H ATOM 212 HA THR A 15 9.824 12.071 13.205 1.00 24.40 H ATOM 213 HB THR A 15 9.766 10.034 10.902 1.00 25.21 H ATOM 214 HG21 THR A 15 8.011 12.515 11.283 1.00 26.82 H ATOM 215 HG22 THR A 15 7.443 10.832 11.146 1.00 26.82 H ATOM 216 HG23 THR A 15 8.199 11.641 9.771 1.00 26.82 H ATOM 217 HG1 THR A 15 11.405 11.407 10.591 1.00 28.70 H ATOM 218 N THR A 16 7.654 10.998 13.910 1.00 21.20 N ATOM 219 CA THR A 16 6.442 10.415 14.471 1.00 20.87 C ATOM 220 C THR A 16 5.557 10.196 13.240 1.00 22.62 C ATOM 221 O THR A 16 5.101 11.134 12.583 1.00 24.87 O ATOM 222 CB THR A 16 5.861 11.307 15.575 1.00 20.90 C ATOM 223 OG1 THR A 16 5.084 10.512 16.475 1.00 19.19 O ATOM 224 CG2 THR A 16 5.046 12.517 15.138 1.00 20.90 C ATOM 225 H THR A 16 7.658 11.994 13.717 1.00 21.20 H ATOM 226 HA THR A 16 6.698 9.448 14.911 1.00 20.87 H ATOM 227 HB THR A 16 6.698 11.680 16.179 1.00 20.90 H ATOM 228 HG21 THR A 16 4.096 12.221 14.681 1.00 20.90 H ATOM 229 HG22 THR A 16 5.603 13.149 14.440 1.00 20.90 H ATOM 230 HG23 THR A 16 4.781 13.123 16.012 1.00 20.90 H ATOM 231 HG1 THR A 16 4.210 10.363 16.069 1.00 19.19 H ATOM 232 N HIS A 17 5.430 8.876 12.842 1.00 21.42 N ATOM 233 CA HIS A 17 4.639 8.501 11.659 1.00 23.03 C ATOM 234 C HIS A 17 3.256 8.085 12.180 1.00 23.01 C ATOM 235 O HIS A 17 3.022 8.010 13.390 1.00 24.75 O ATOM 236 CB HIS A 17 5.255 7.352 10.862 1.00 22.72 C ATOM 237 CG HIS A 17 6.494 7.709 10.123 1.00 23.78 C ATOM 238 ND1 HIS A 17 6.469 8.043 8.777 1.00 26.27 N ATOM 239 CD2 HIS A 17 7.787 7.686 10.591 1.00 24.92 C ATOM 240 CE1 HIS A 17 7.740 8.224 8.461 1.00 24.02 C ATOM 241 NE2 HIS A 17 8.575 7.968 9.513 1.00 25.18 N ATOM 242 H HIS A 17 5.835 8.135 13.434 1.00 21.42 H ATOM 243 HA HIS A 17 4.501 9.379 11.017 1.00 23.03 H ATOM 244 HB2 HIS A 17 4.538 6.999 10.116 1.00 22.72 H ATOM 245 HB3 HIS A 17 5.456 6.498 11.522 1.00 22.72 H ATOM 246 HD2 HIS A 17 8.198 7.469 11.565 1.00 24.92 H ATOM 247 HE2 HIS A 17 9.598 7.981 9.495 1.00 25.18 H ATOM 248 HE1 HIS A 17 8.127 8.512 7.492 1.00 24.02 H ATOM 249 N ARG A 18 2.302 7.785 11.225 1.00 22.82 N

ATOM 250 CA ARG A 18 0.996 7.267 11.615 1.00 22.22 C ATOM 251 C ARG A 18 0.795 5.932 10.902 1.00 20.26 C ATOM 252 O ARG A 18 1.174 5.727 9.745 1.00 19.93 O ATOM 253 CB ARG A 18 -0.157 8.207 11.305 1.00 24.23 C ATOM 254 CG ARG A 18 0.168 9.698 11.424 1.00 27.79 C ATOM 255 CD ARG A 18 -0.944 10.545 10.818 1.00 31.36 C ATOM 256 NE ARG A 18 -1.082 10.237 9.387 1.00 35.87 N ATOM 257 CZ ARG A 18 -2.241 10.035 8.730 1.00 38.00 C ATOM 258 NH1 ARG A 18 -3.410 9.920 9.371 1.00 40.48 N ATOM 259 NH2 ARG A 18 -2.239 9.923 7.386 1.00 39.23 N1+ATOM 260 H ARG A 18 2.474 7.901 10.222 1.00 22.82 H ATOM 261 HA ARG A 18 1.008 7.068 12.682 1.00 22.22 H ATOM 262 HB2 ARG A 18 -0.531 7.979 10.303 1.00 24.23 H ATOM 263 HB3 ARG A 18 -0.981 7.970 11.989 1.00 24.23 H ATOM 264 HG2 ARG A 18 0.315 9.967 12.474 1.00 27.79 H ATOM 265 HG3 ARG A 18 1.096 9.940 10.895 1.00 27.79 H ATOM 266 HD2 ARG A 18 -1.882 10.383 11.353 1.00 31.36 H ATOM 267 HD3 ARG A 18 -0.686 11.606 10.898 1.00 31.36 H ATOM 268 HE ARG A 18 -0.243 9.806 8.865 1.00 35.87 H ATOM 269 HH11 ARG A 18 -4.275 9.793 8.868 1.00 40.48 H ATOM 270 HH12 ARG A 18 -3.359 9.336 10.272 1.00 40.48 H ATOM 271 HH21 ARG A 18 -1.347 10.006 6.909 1.00 39.23 H ATOM 272 HH22 ARG A 18 -3.079 9.671 6.878 1.00 39.23 H ATOM 273 N ILE A 19 0.118 4.986 11.657 1.00 19.10 N ATOM 274 CA ILE A 19 0.054 3.613 11.181 1.00 20.04 C ATOM 275 C ILE A 19 -0.654 3.548 9.824 1.00 20.71 C ATOM 276 O ILE A 19 -0.246 2.791 8.937 1.00 18.75 O ATOM 277 CB ILE A 19 -0.468 2.609 12.226 1.00 18.04 C ATOM 278 CG1 ILE A 19 -0.065 1.184 11.788 1.00 19.24 C ATOM 279 CG2 ILE A 19 -1.969 2.729 12.482 1.00 20.60 C ATOM 280 CD1 ILE A 19 -0.174 0.131 12.877 1.00 17.59 C ATOM 281 H ILE A 19 -0.306 5.232 12.570 1.00 19.10 H ATOM 282 HA ILE A 19 1.103 3.362 10.982 1.00 20.04 H ATOM 283 HB ILE A 19 0.033 2.829 13.176 1.00 18.04 H ATOM 284 HG12 ILE A 19 -0.672 0.879 10.930 1.00 19.24 H ATOM 285 HG13 ILE A 19 0.976 1.186 11.446 1.00 19.24 H ATOM 286 HG21 ILE A 19 -2.551 2.446 11.603 1.00 20.60 H ATOM 287 HG22 ILE A 19 -2.243 3.752 12.753 1.00 20.60 H ATOM 288 HG23 ILE A 19 -2.278 2.082 13.309 1.00 20.60 H ATOM 289 HD11 ILE A 19 -1.188 0.050 13.266 1.00 17.59 H ATOM 290 HD12 ILE A 19 0.497 0.355 13.708 1.00 17.59 H ATOM 291 HD13 ILE A 19 0.113 -0.847 12.478 1.00 17.59 H ATOM 292 N GLU A 20 -1.742 4.376 9.657 1.00 20.31 N ATOM 293 CA GLU A 20 -2.368 4.503 8.358 1.00 21.01 C ATOM 294 C GLU A 20 -1.334 4.812 7.249 1.00 20.70 C ATOM 295 O GLU A 20 -1.229 4.068 6.270 1.00 23.08 O ATOM 296 CB GLU A 20 -3.560 5.464 8.372 1.00 20.88 C ATOM 297 CG GLU A 20 -3.327 6.857 8.959 1.00 20.62 C ATOM 298 CD GLU A 20 -3.269 7.034 10.481 1.00 24.02 C ATOM 299 OE1 GLU A 20 -3.298 8.244 10.883 1.00 24.38 O ATOM 300 OE2 GLU A 20 -3.248 5.963 11.164 1.00 23.71 O1-ATOM 301 H GLU A 20 -2.156 4.880 10.466 1.00 20.31 H ATOM 302 HA GLU A 20 -2.746 3.506 8.115 1.00 21.01 H ATOM 303 HB2 GLU A 20 -3.917 5.589 7.343 1.00 20.88 H ATOM 304 HB3 GLU A 20 -4.375 4.985 8.928 1.00 20.88 H ATOM 305 HG2 GLU A 20 -2.430 7.303 8.528 1.00 20.62 H ATOM 306 HG3 GLU A 20 -4.174 7.471 8.624 1.00 20.62 H ATOM 307 N ASP A 21 -0.508 5.904 7.379 1.00 20.19 N ATOM 308 CA ASP A 21 0.396 6.294 6.295 1.00 22.06 C ATOM 309 C ASP A 21 1.684 5.453 6.225 1.00 21.13 C ATOM 310 O ASP A 21 2.374 5.416 5.203 1.00 19.45 O ATOM 311 CB ASP A 21 0.663 7.784 6.252 1.00 21.47 C ATOM 312 CG ASP A 21 1.259 8.301 7.540 1.00 24.14 C ATOM 313 OD1 ASP A 21 0.495 9.042 8.232 1.00 24.23 O ATOM 314 OD2 ASP A 21 2.482 8.015 7.749 1.00 26.37 O1-ATOM 315 H ASP A 21 -0.513 6.414 8.256 1.00 20.19 H ATOM 316 HA ASP A 21 -0.130 6.048 5.361 1.00 22.06 H

ATOM 317 HB2 ASP A 21 -0.272 8.315 6.041 1.00 21.47 H ATOM 318 HB3 ASP A 21 1.352 8.030 5.434 1.00 21.47 H ATOM 319 N VAL A 22 2.012 4.759 7.370 1.00 21.62 N ATOM 320 CA VAL A 22 3.032 3.725 7.374 1.00 21.47 C ATOM 321 C VAL A 22 2.532 2.625 6.438 1.00 21.69 C ATOM 322 O VAL A 22 3.264 2.182 5.553 1.00 19.45 O ATOM 323 CB VAL A 22 3.309 3.182 8.787 1.00 20.26 C ATOM 324 CG1 VAL A 22 4.142 1.902 8.769 1.00 18.95 C ATOM 325 CG2 VAL A 22 4.024 4.227 9.632 1.00 19.14 C ATOM 326 H VAL A 22 1.523 5.007 8.241 1.00 21.62 H ATOM 327 HA VAL A 22 3.937 4.142 6.933 1.00 21.47 H ATOM 328 HB VAL A 22 2.361 2.941 9.275 1.00 20.26 H ATOM 329 HG11 VAL A 22 5.043 2.021 8.160 1.00 18.95 H ATOM 330 HG12 VAL A 22 3.556 1.077 8.357 1.00 18.95 H ATOM 331 HG13 VAL A 22 4.441 1.608 9.780 1.00 18.95 H ATOM 332 HG21 VAL A 22 5.011 4.448 9.221 1.00 19.14 H ATOM 333 HG22 VAL A 22 4.140 3.881 10.664 1.00 19.14 H ATOM 334 HG23 VAL A 22 3.471 5.163 9.662 1.00 19.14 H ATOM 335 N VAL A 23 1.290 2.099 6.721 1.00 21.38 N ATOM 336 CA VAL A 23 0.790 0.906 6.057 1.00 20.60 C ATOM 337 C VAL A 23 0.082 1.191 4.721 1.00 21.99 C ATOM 338 O VAL A 23 0.220 0.397 3.788 1.00 22.18 O ATOM 339 CB VAL A 23 -0.067 0.053 7.002 1.00 19.91 C ATOM 340 CG1 VAL A 23 -0.458 -1.266 6.332 1.00 19.40 C ATOM 341 CG2 VAL A 23 0.670 -0.248 8.314 1.00 16.88 C ATOM 342 H VAL A 23 0.701 2.550 7.437 1.00 21.38 H ATOM 343 HA VAL A 23 1.678 0.315 5.786 1.00 20.60 H ATOM 344 HB VAL A 23 -0.975 0.609 7.246 1.00 19.91 H ATOM 345 HG11 VAL A 23 0.415 -1.780 5.915 1.00 19.40 H ATOM 346 HG12 VAL A 23 -1.180 -1.107 5.525 1.00 19.40 H ATOM 347 HG13 VAL A 23 -0.922 -1.936 7.054 1.00 19.40 H ATOM 348 HG21 VAL A 23 1.683 -0.603 8.125 1.00 16.88 H ATOM 349 HG22 VAL A 23 0.139 -0.997 8.912 1.00 16.88 H ATOM 350 HG23 VAL A 23 0.774 0.643 8.934 1.00 16.88 H ATOM 351 N ASP A 24 -0.746 2.282 4.608 1.00 21.28 N ATOM 352 CA ASP A 24 -1.460 2.549 3.346 1.00 22.49 C ATOM 353 C ASP A 24 -0.456 3.070 2.285 1.00 23.41 C ATOM 354 O ASP A 24 -0.622 2.911 1.075 1.00 24.16 O ATOM 355 CB ASP A 24 -2.564 3.578 3.503 1.00 21.95 C ATOM 356 CG ASP A 24 -3.709 3.127 4.376 1.00 21.81 C ATOM 357 OD1 ASP A 24 -4.247 1.999 4.168 1.00 23.56 O ATOM 358 OD2 ASP A 24 -4.138 3.978 5.215 1.00 24.76 O1-ATOM 359 H ASP A 24 -0.902 2.916 5.412 1.00 21.28 H ATOM 360 HA ASP A 24 -1.857 1.595 2.979 1.00 22.49 H ATOM 361 HB2 ASP A 24 -2.993 3.813 2.520 1.00 21.95 H ATOM 362 HB3 ASP A 24 -2.157 4.523 3.885 1.00 21.95 H ATOM 363 N GLY A 25 0.583 3.830 2.801 1.00 22.36 N ATOM 364 CA GLY A 25 1.656 4.324 1.955 1.00 24.60 C ATOM 365 C GLY A 25 2.755 3.277 1.713 1.00 24.15 C ATOM 366 O GLY A 25 3.640 3.441 0.875 1.00 25.39 O ATOM 367 H GLY A 25 0.578 4.036 3.799 1.00 22.36 H ATOM 368 HA2 GLY A 25 2.104 5.187 2.454 1.00 24.60 H ATOM 369 HA3 GLY A 25 1.249 4.630 0.986 1.00 24.60 H ATOM 370 N ARG A 26 2.710 2.207 2.585 1.00 24.72 N ATOM 371 CA ARG A 26 3.632 1.076 2.576 1.00 25.40 C ATOM 372 C ARG A 26 5.081 1.565 2.720 1.00 24.65 C ATOM 373 O ARG A 26 6.022 1.130 2.059 1.00 24.42 O ATOM 374 CB ARG A 26 3.348 0.055 1.461 1.00 28.33 C ATOM 375 CG ARG A 26 2.028 -0.673 1.763 1.00 33.64 C ATOM 376 CD ARG A 26 1.737 -1.917 0.941 1.00 39.47 C ATOM 377 NE ARG A 26 0.410 -2.484 1.302 1.00 43.22 N ATOM 378 CZ ARG A 26 0.141 -3.254 2.399 1.00 44.67 C ATOM 379 NH1 ARG A 26 1.117 -3.625 3.257 1.00 45.61 N ATOM 380 NH2 ARG A 26 -1.120 -3.713 2.593 1.00 47.42 N1+ATOM 381 H ARG A 26 1.957 2.201 3.267 1.00 24.72 H ATOM 382 HA ARG A 26 3.443 0.559 3.527 1.00 25.40 H ATOM 383 HB2 ARG A 26 3.293 0.545 0.483 1.00 28.33 H

ATOM 384 HB3 ARG A 26 4.161 -0.677 1.408 1.00 28.33 H ATOM 385 HG2 ARG A 26 2.018 -0.969 2.818 1.00 33.64 H ATOM 386 HG3 ARG A 26 1.203 0.032 1.611 1.00 33.64 H ATOM 387 HD2 ARG A 26 1.697 -1.667 -0.124 1.00 39.47 H ATOM 388 HD3 ARG A 26 2.501 -2.692 1.061 1.00 39.47 H ATOM 389 HE ARG A 26 -0.375 -2.247 0.707 1.00 43.22 H ATOM 390 HH11 ARG A 26 0.967 -4.203 4.105 1.00 45.61 H ATOM 391 HH12 ARG A 26 2.054 -3.256 3.164 1.00 45.61 H ATOM 392 HH21 ARG A 26 -1.880 -3.443 1.983 1.00 47.42 H ATOM 393 HH22 ARG A 26 -1.324 -4.325 3.370 1.00 47.42 H ATOM 394 N LYS A 27 5.242 2.414 3.808 1.00 23.69 N ATOM 395 CA LYS A 27 6.533 2.985 4.130 1.00 22.74 C ATOM 396 C LYS A 27 7.317 1.905 4.889 1.00 20.75 C ATOM 397 O LYS A 27 6.831 1.345 5.883 1.00 19.32 O ATOM 398 CB LYS A 27 6.451 4.142 5.125 1.00 22.70 C ATOM 399 CG LYS A 27 5.745 5.418 4.681 1.00 24.98 C ATOM 400 CD LYS A 27 5.678 6.349 5.899 1.00 27.16 C ATOM 401 CE LYS A 27 4.929 7.641 5.659 1.00 28.89 C ATOM 402 NZ LYS A 27 4.656 8.271 6.969 1.00 30.73 N1+ATOM 403 H LYS A 27 4.418 2.585 4.408 1.00 23.69 H ATOM 404 HA LYS A 27 7.019 3.298 3.204 1.00 22.74 H ATOM 405 HB2 LYS A 27 5.944 3.775 6.025 1.00 22.70 H ATOM 406 HB3 LYS A 27 7.472 4.409 5.431 1.00 22.70 H ATOM 407 HG2 LYS A 27 4.741 5.191 4.314 1.00 24.98 H ATOM 408 HG3 LYS A 27 6.298 5.896 3.864 1.00 24.98 H ATOM 409 HD2 LYS A 27 5.217 5.821 6.740 1.00 27.16 H ATOM 410 HD3 LYS A 27 6.701 6.585 6.216 1.00 27.16 H ATOM 411 HE2 LYS A 27 3.967 7.503 5.161 1.00 28.89 H ATOM 412 HE3 LYS A 27 5.536 8.346 5.083 1.00 28.89 H ATOM 413 HZ1 LYS A 27 3.658 8.022 7.348 1.00 30.73 H ATOM 414 HZ2 LYS A 27 4.613 9.291 6.911 1.00 30.73 H ATOM 415 HZ3 LYS A 27 5.347 8.053 7.736 1.00 30.73 H ATOM 416 N PRO A 28 8.614 1.661 4.495 1.00 20.78 N ATOM 417 CA PRO A 28 9.507 0.801 5.270 1.00 20.30 C ATOM 418 C PRO A 28 10.141 1.650 6.378 1.00 20.17 C ATOM 419 O PRO A 28 11.321 1.999 6.366 1.00 20.30 O ATOM 420 CB PRO A 28 10.523 0.331 4.232 1.00 19.63 C ATOM 421 CG PRO A 28 10.659 1.534 3.300 1.00 21.61 C ATOM 422 CD PRO A 28 9.262 2.140 3.279 1.00 20.34 C ATOM 423 HA PRO A 28 8.963 -0.034 5.724 1.00 20.30 H ATOM 424 HB2 PRO A 28 11.482 0.022 4.657 1.00 19.63 H ATOM 425 HB3 PRO A 28 10.110 -0.516 3.669 1.00 19.63 H ATOM 426 HG2 PRO A 28 11.374 2.255 3.714 1.00 21.61 H ATOM 427 HG3 PRO A 28 11.009 1.257 2.302 1.00 21.61 H ATOM 428 HD2 PRO A 28 9.289 3.234 3.268 1.00 20.34 H ATOM 429 HD3 PRO A 28 8.686 1.786 2.419 1.00 20.34 H ATOM 430 N ILE A 29 9.274 2.001 7.400 1.00 19.25 N ATOM 431 CA ILE A 29 9.759 2.797 8.520 1.00 20.25 C ATOM 432 C ILE A 29 10.631 1.917 9.433 1.00 19.31 C ATOM 433 O ILE A 29 10.665 0.686 9.375 1.00 16.87 O ATOM 434 CB ILE A 29 8.642 3.489 9.340 1.00 20.14 C ATOM 435 CG1 ILE A 29 7.728 2.501 10.083 1.00 20.21 C ATOM 436 CG2 ILE A 29 7.836 4.436 8.457 1.00 21.85 C ATOM 437 CD1 ILE A 29 7.017 3.138 11.270 1.00 18.33 C ATOM 438 H ILE A 29 8.303 1.696 7.345 1.00 19.25 H ATOM 439 HA ILE A 29 10.418 3.573 8.108 1.00 20.25 H ATOM 440 HB ILE A 29 9.123 4.110 10.102 1.00 20.14 H ATOM 441 HG12 ILE A 29 6.996 2.067 9.396 1.00 20.21 H ATOM 442 HG13 ILE A 29 8.315 1.672 10.478 1.00 20.21 H ATOM 443 HG21 ILE A 29 7.186 3.873 7.788 1.00 21.85 H ATOM 444 HG22 ILE A 29 8.490 5.075 7.856 1.00 21.85 H ATOM 445 HG23 ILE A 29 7.203 5.087 9.061 1.00 21.85 H ATOM 446 HD11 ILE A 29 6.477 4.043 10.991 1.00 18.33 H ATOM 447 HD12 ILE A 29 7.733 3.413 12.049 1.00 18.33 H ATOM 448 HD13 ILE A 29 6.304 2.430 11.705 1.00 18.33 H ATOM 449 N HIS A 30 11.315 2.634 10.394 1.00 18.64 N ATOM 450 CA HIS A 30 11.992 1.944 11.483 1.00 16.68 C

ATOM 451 C HIS A 30 11.178 2.259 12.740 1.00 17.23 C ATOM 452 O HIS A 30 10.313 3.135 12.778 1.00 17.33 O ATOM 453 CB HIS A 30 13.462 2.329 11.613 1.00 16.78 C ATOM 454 CG HIS A 30 14.263 2.078 10.376 1.00 18.70 C ATOM 455 ND1 HIS A 30 14.086 2.862 9.257 1.00 19.44 N ATOM 456 CD2 HIS A 30 15.263 1.156 10.146 1.00 20.00 C ATOM 457 CE1 HIS A 30 14.911 2.389 8.354 1.00 22.28 C ATOM 458 NE2 HIS A 30 15.649 1.353 8.848 1.00 19.84 N ATOM 459 H HIS A 30 11.327 3.673 10.366 1.00 18.64 H ATOM 460 HA HIS A 30 11.909 0.867 11.333 1.00 16.68 H ATOM 461 HB2 HIS A 30 13.914 1.782 12.451 1.00 16.78 H ATOM 462 HB3 HIS A 30 13.540 3.386 11.873 1.00 16.78 H ATOM 463 HD2 HIS A 30 15.714 0.395 10.766 1.00 20.00 H ATOM 464 HE2 HIS A 30 16.350 0.831 8.338 1.00 19.84 H ATOM 465 HE1 HIS A 30 15.019 2.752 7.342 1.00 22.28 H ATOM 466 N VAL A 31 11.474 1.497 13.848 1.00 16.65 N ATOM 467 CA VAL A 31 10.855 1.781 15.136 1.00 16.12 C ATOM 468 C VAL A 31 11.884 1.558 16.252 1.00 17.18 C ATOM 469 O VAL A 31 12.869 0.830 16.120 1.00 18.36 O ATOM 470 CB VAL A 31 9.569 0.972 15.414 1.00 16.86 C ATOM 471 CG1 VAL A 31 8.395 1.455 14.566 1.00 16.26 C ATOM 472 CG2 VAL A 31 9.776 -0.524 15.221 1.00 13.30 C ATOM 473 H VAL A 31 12.123 0.699 13.800 1.00 16.65 H ATOM 474 HA VAL A 31 10.601 2.845 15.162 1.00 16.12 H ATOM 475 HB VAL A 31 9.278 1.126 16.461 1.00 16.86 H ATOM 476 HG11 VAL A 31 8.560 1.275 13.502 1.00 16.26 H ATOM 477 HG12 VAL A 31 8.240 2.528 14.709 1.00 16.26 H ATOM 478 HG13 VAL A 31 7.471 0.940 14.848 1.00 16.26 H ATOM 479 HG21 VAL A 31 10.037 -0.765 14.187 1.00 13.30 H ATOM 480 HG22 VAL A 31 8.861 -1.066 15.468 1.00 13.30 H ATOM 481 HG23 VAL A 31 10.572 -0.899 15.872 1.00 13.30 H ATOM 482 N VAL A 32 11.527 2.187 17.438 1.00 15.43 N ATOM 483 CA VAL A 32 12.166 1.831 18.704 1.00 17.05 C ATOM 484 C VAL A 32 11.378 0.607 19.179 1.00 17.78 C ATOM 485 O VAL A 32 10.156 0.648 19.325 1.00 18.32 O ATOM 486 CB VAL A 32 12.059 2.944 19.763 1.00 16.21 C ATOM 487 CG1 VAL A 32 12.677 2.493 21.088 1.00 14.82 C ATOM 488 CG2 VAL A 32 12.741 4.231 19.318 1.00 17.79 C ATOM 489 H VAL A 32 10.770 2.875 17.426 1.00 15.43 H ATOM 490 HA VAL A 32 13.211 1.579 18.506 1.00 17.05 H ATOM 491 HB VAL A 32 11.003 3.179 19.939 1.00 16.21 H ATOM 492 HG11 VAL A 32 13.714 2.167 20.950 1.00 14.82 H ATOM 493 HG12 VAL A 32 12.113 1.664 21.525 1.00 14.82 H ATOM 494 HG13 VAL A 32 12.678 3.306 21.819 1.00 14.82 H ATOM 495 HG21 VAL A 32 13.803 4.068 19.114 1.00 17.79 H ATOM 496 HG22 VAL A 32 12.668 4.987 20.102 1.00 17.79 H ATOM 497 HG23 VAL A 32 12.263 4.648 18.429 1.00 17.79 H ATOM 498 N ALA A 33 12.123 -0.523 19.409 1.00 18.82 N ATOM 499 CA ALA A 33 11.516 -1.817 19.694 1.00 20.36 C ATOM 500 C ALA A 33 12.009 -2.311 21.059 1.00 21.24 C ATOM 501 O ALA A 33 13.188 -2.227 21.407 1.00 23.30 O ATOM 502 CB ALA A 33 11.912 -2.801 18.606 1.00 20.00 C ATOM 503 H ALA A 33 13.154 -0.462 19.398 1.00 18.82 H ATOM 504 HA ALA A 33 10.427 -1.716 19.718 1.00 20.36 H ATOM 505 HB1 ALA A 33 13.001 -2.888 18.530 1.00 20.00 H ATOM 506 HB2 ALA A 33 11.546 -2.469 17.629 1.00 20.00 H ATOM 507 HB3 ALA A 33 11.507 -3.794 18.808 1.00 20.00 H ATOM 508 N ALA A 34 11.039 -2.898 21.846 1.00 21.85 N ATOM 509 CA ALA A 34 11.353 -3.453 23.154 1.00 21.61 C ATOM 510 C ALA A 34 11.736 -4.914 22.990 1.00 22.43 C ATOM 511 O ALA A 34 11.086 -5.686 22.282 1.00 20.35 O ATOM 512 CB ALA A 34 10.170 -3.373 24.098 1.00 21.95 C ATOM 513 H ALA A 34 10.090 -2.975 21.493 1.00 21.85 H ATOM 514 HA ALA A 34 12.187 -2.890 23.572 1.00 21.61 H ATOM 515 HB1 ALA A 34 9.285 -3.872 23.689 1.00 21.95 H ATOM 516 HB2 ALA A 34 9.921 -2.327 24.267 1.00 21.95 H ATOM 517 HB3 ALA A 34 10.399 -3.831 25.066 1.00 21.95 H

ATOM 518 N ALA A 35 12.824 -5.285 23.747 1.00 24.53 N ATOM 519 CA ALA A 35 13.257 -6.668 23.846 1.00 28.98 C ATOM 520 C ALA A 35 12.616 -7.309 25.094 1.00 32.98 C ATOM 521 O ALA A 35 11.993 -6.683 25.955 1.00 33.21 O ATOM 522 CB ALA A 35 14.772 -6.756 23.838 1.00 27.29 C ATOM 523 H ALA A 35 13.337 -4.573 24.291 1.00 24.53 H ATOM 524 HA ALA A 35 12.870 -7.218 22.981 1.00 28.98 H ATOM 525 HB1 ALA A 35 15.207 -6.169 24.652 1.00 27.29 H ATOM 526 HB2 ALA A 35 15.172 -6.364 22.897 1.00 27.29 H ATOM 527 HB3 ALA A 35 15.120 -7.789 23.934 1.00 27.29 H ATOM 528 N LYS A 36 12.786 -8.683 25.179 1.00 36.46 N ATOM 529 CA LYS A 36 12.034 -9.484 26.145 1.00 40.12 C ATOM 530 C LYS A 36 12.383 -9.157 27.611 1.00 41.05 C ATOM 531 O LYS A 36 11.641 -9.482 28.536 1.00 42.40 O ATOM 532 CB LYS A 36 12.263 -10.988 25.919 1.00 41.64 C ATOM 533 CG LYS A 36 11.536 -11.514 24.675 1.00 44.01 C ATOM 534 CD LYS A 36 11.843 -12.986 24.365 1.00 45.25 C ATOM 535 CE LYS A 36 10.920 -14.011 25.018 1.00 46.62 C ATOM 536 NZ LYS A 36 11.034 -13.989 26.493 1.00 48.17 N1+ATOM 537 H LYS A 36 13.433 -9.149 24.552 1.00 36.46 H ATOM 538 HA LYS A 36 10.974 -9.232 26.018 1.00 40.12 H ATOM 539 HB2 LYS A 36 13.339 -11.188 25.830 1.00 41.64 H ATOM 540 HB3 LYS A 36 11.920 -11.538 26.800 1.00 41.64 H ATOM 541 HG2 LYS A 36 11.857 -10.918 23.811 1.00 44.01 H ATOM 542 HG3 LYS A 36 10.455 -11.363 24.774 1.00 44.01 H ATOM 543 HD2 LYS A 36 11.744 -13.120 23.280 1.00 45.25 H ATOM 544 HD3 LYS A 36 12.889 -13.214 24.603 1.00 45.25 H ATOM 545 HE2 LYS A 36 11.196 -15.022 24.702 1.00 46.62 H ATOM 546 HE3 LYS A 36 9.868 -13.836 24.773 1.00 46.62 H ATOM 547 HZ1 LYS A 36 12.012 -13.898 26.801 1.00 48.17 H ATOM 548 HZ2 LYS A 36 10.649 -14.846 26.913 1.00 48.17 H ATOM 549 HZ3 LYS A 36 10.520 -13.189 26.890 1.00 48.17 H ATOM 550 N ASP A 37 13.614 -8.591 27.784 1.00 42.64 N ATOM 551 CA ASP A 37 14.175 -8.069 29.033 1.00 43.41 C ATOM 552 C ASP A 37 13.562 -6.726 29.489 1.00 43.35 C ATOM 553 O ASP A 37 13.737 -6.297 30.631 1.00 44.60 O ATOM 554 CB ASP A 37 15.691 -7.873 28.888 1.00 44.88 C ATOM 555 CG ASP A 37 15.864 -7.188 27.541 1.00 45.40 C ATOM 556 OD1 ASP A 37 15.934 -5.924 27.539 1.00 46.01 O ATOM 557 OD2 ASP A 37 15.765 -7.976 26.551 1.00 47.65 O1-ATOM 558 H ASP A 37 14.223 -8.525 26.947 1.00 42.64 H ATOM 559 HA ASP A 37 13.959 -8.797 29.823 1.00 43.41 H ATOM 560 HB2 ASP A 37 16.206 -8.840 28.869 1.00 44.88 H ATOM 561 HB3 ASP A 37 16.119 -7.272 29.697 1.00 44.88 H ATOM 562 N GLY A 38 12.932 -6.000 28.504 1.00 42.54 N ATOM 563 CA GLY A 38 12.400 -4.673 28.722 1.00 40.29 C ATOM 564 C GLY A 38 13.283 -3.506 28.272 1.00 37.93 C ATOM 565 O GLY A 38 12.874 -2.346 28.373 1.00 37.93 O ATOM 566 H GLY A 38 12.828 -6.402 27.567 1.00 42.54 H ATOM 567 HA2 GLY A 38 12.177 -4.534 29.785 1.00 40.29 H ATOM 568 HA3 GLY A 38 11.464 -4.614 28.158 1.00 40.29 H ATOM 569 N THR A 39 14.511 -3.799 27.726 1.00 34.61 N ATOM 570 CA THR A 39 15.324 -2.747 27.120 1.00 30.87 C ATOM 571 C THR A 39 14.746 -2.415 25.729 1.00 27.56 C ATOM 572 O THR A 39 14.145 -3.232 25.028 1.00 24.89 O ATOM 573 CB THR A 39 16.828 -3.074 27.009 1.00 31.51 C ATOM 574 OG1 THR A 39 17.065 -4.294 26.298 1.00 32.04 O ATOM 575 CG2 THR A 39 17.504 -3.153 28.373 1.00 31.75 C ATOM 576 H THR A 39 14.879 -4.772 27.720 1.00 34.61 H ATOM 577 HA THR A 39 15.212 -1.848 27.741 1.00 30.87 H ATOM 578 HB THR A 39 17.325 -2.286 26.431 1.00 31.51 H ATOM 579 HG21 THR A 39 17.075 -3.946 28.993 1.00 31.75 H ATOM 580 HG22 THR A 39 17.414 -2.205 28.913 1.00 31.75 H ATOM 581 HG23 THR A 39 18.568 -3.388 28.256 1.00 31.75 H ATOM 582 HG1 THR A 39 16.625 -5.026 26.847 1.00 32.04 H ATOM 583 N LEU A 40 14.976 -1.102 25.341 1.00 24.80 N ATOM 584 CA LEU A 40 14.486 -0.554 24.081 1.00 21.66 C

ATOM 585 C LEU A 40 15.647 -0.436 23.076 1.00 22.24 C ATOM 586 O LEU A 40 16.666 0.202 23.339 1.00 21.91 O ATOM 587 CB LEU A 40 13.904 0.855 24.286 1.00 19.32 C ATOM 588 CG LEU A 40 12.694 0.953 25.234 1.00 18.15 C ATOM 589 CD1 LEU A 40 12.176 2.393 25.257 1.00 19.31 C ATOM 590 CD2 LEU A 40 11.562 0.009 24.840 1.00 20.93 C ATOM 591 H LEU A 40 15.522 -0.485 25.932 1.00 24.80 H ATOM 592 HA LEU A 40 13.724 -1.218 23.674 1.00 21.66 H ATOM 593 HB2 LEU A 40 14.690 1.523 24.664 1.00 19.32 H ATOM 594 HB3 LEU A 40 13.624 1.254 23.306 1.00 19.32 H ATOM 595 HG LEU A 40 13.018 0.696 26.250 1.00 18.15 H ATOM 596 HD11 LEU A 40 11.818 2.697 24.268 1.00 19.31 H ATOM 597 HD12 LEU A 40 12.965 3.088 25.564 1.00 19.31 H ATOM 598 HD13 LEU A 40 11.343 2.501 25.959 1.00 19.31 H ATOM 599 HD21 LEU A 40 11.296 0.118 23.783 1.00 20.93 H ATOM 600 HD22 LEU A 40 10.665 0.200 25.436 1.00 20.93 H ATOM 601 HD23 LEU A 40 11.850 -1.030 25.023 1.00 20.93 H ATOM 602 N HIS A 41 15.428 -1.062 21.866 1.00 21.74 N ATOM 603 CA HIS A 41 16.439 -1.141 20.807 1.00 21.96 C ATOM 604 C HIS A 41 15.835 -0.554 19.526 1.00 22.27 C ATOM 605 O HIS A 41 14.654 -0.217 19.432 1.00 23.04 O ATOM 606 CB HIS A 41 16.860 -2.599 20.559 1.00 23.09 C ATOM 607 CG HIS A 41 17.445 -3.222 21.771 1.00 25.64 C ATOM 608 ND1 HIS A 41 18.801 -3.222 21.990 1.00 26.09 N ATOM 609 CD2 HIS A 41 16.782 -3.802 22.829 1.00 27.34 C ATOM 610 CE1 HIS A 41 18.948 -3.757 23.185 1.00 28.07 C ATOM 611 NE2 HIS A 41 17.747 -4.082 23.751 1.00 29.88 N ATOM 612 H HIS A 41 14.519 -1.521 21.673 1.00 21.74 H ATOM 613 HA HIS A 41 17.309 -0.533 21.085 1.00 21.96 H ATOM 614 HB2 HIS A 41 17.594 -2.654 19.746 1.00 23.09 H ATOM 615 HB3 HIS A 41 15.995 -3.187 20.228 1.00 23.09 H ATOM 616 HD2 HIS A 41 15.732 -3.965 23.028 1.00 27.34 H ATOM 617 HE2 HIS A 41 17.588 -4.449 24.693 1.00 29.88 H ATOM 618 HE1 HIS A 41 19.882 -3.916 23.705 1.00 28.07 H ATOM 619 N ALA A 42 16.710 -0.460 18.462 1.00 19.59 N ATOM 620 CA ALA A 42 16.258 -0.077 17.129 1.00 18.59 C ATOM 621 C ALA A 42 16.048 -1.361 16.321 1.00 18.54 C ATOM 622 O ALA A 42 16.836 -2.314 16.383 1.00 19.90 O ATOM 623 CB ALA A 42 17.279 0.810 16.432 1.00 18.45 C ATOM 624 H ALA A 42 17.692 -0.682 18.586 1.00 19.59 H ATOM 625 HA ALA A 42 15.311 0.466 17.213 1.00 18.59 H ATOM 626 HB1 ALA A 42 18.241 0.298 16.319 1.00 18.45 H ATOM 627 HB2 ALA A 42 17.454 1.726 17.006 1.00 18.45 H ATOM 628 HB3 ALA A 42 16.933 1.091 15.431 1.00 18.45 H ATOM 629 N ARG A 43 14.932 -1.337 15.498 1.00 17.90 N ATOM 630 CA ARG A 43 14.651 -2.403 14.528 1.00 18.72 C ATOM 631 C ARG A 43 13.769 -1.827 13.379 1.00 18.43 C ATOM 632 O ARG A 43 12.881 -0.992 13.598 1.00 19.22 O ATOM 633 CB ARG A 43 13.908 -3.599 15.158 1.00 17.50 C ATOM 634 CG ARG A 43 14.699 -4.469 16.152 1.00 17.03 C ATOM 635 CD ARG A 43 15.855 -5.244 15.523 1.00 18.07 C ATOM 636 NE ARG A 43 16.604 -6.036 16.506 1.00 18.01 N ATOM 637 CZ ARG A 43 17.709 -5.649 17.175 1.00 18.61 C ATOM 638 NH1 ARG A 43 18.101 -4.360 17.255 1.00 15.01 N ATOM 639 NH2 ARG A 43 18.448 -6.614 17.762 1.00 16.40 N1+ATOM 640 H ARG A 43 14.261 -0.557 15.558 1.00 17.90 H ATOM 641 HA ARG A 43 15.613 -2.722 14.121 1.00 18.72 H ATOM 642 HB2 ARG A 43 13.016 -3.223 15.676 1.00 17.50 H ATOM 643 HB3 ARG A 43 13.533 -4.249 14.358 1.00 17.50 H ATOM 644 HG2 ARG A 43 15.046 -3.870 16.998 1.00 17.03 H ATOM 645 HG3 ARG A 43 14.004 -5.194 16.590 1.00 17.03 H ATOM 646 HD2 ARG A 43 15.471 -5.945 14.774 1.00 18.07 H ATOM 647 HD3 ARG A 43 16.558 -4.591 14.998 1.00 18.07 H ATOM 648 HE ARG A 43 16.540 -7.093 16.553 1.00 18.01 H ATOM 649 HH11 ARG A 43 18.934 -4.113 17.772 1.00 15.01 H ATOM 650 HH12 ARG A 43 17.527 -3.596 16.852 1.00 15.01 H ATOM 651 HH21 ARG A 43 18.025 -7.577 17.597 1.00 16.40 H

ATOM 652 HH22 ARG A 43 19.281 -6.492 18.315 1.00 16.40 H ATOM 653 N PRO A 44 13.991 -2.326 12.104 1.00 18.38 N ATOM 654 CA PRO A 44 13.173 -1.907 10.958 1.00 18.15 C ATOM 655 C PRO A 44 11.799 -2.594 10.941 1.00 18.91 C ATOM 656 O PRO A 44 11.602 -3.709 11.434 1.00 17.20 O ATOM 657 CB PRO A 44 13.980 -2.340 9.734 1.00 17.55 C ATOM 658 CG PRO A 44 14.719 -3.577 10.228 1.00 19.26 C ATOM 659 CD PRO A 44 15.037 -3.252 11.680 1.00 18.04 C ATOM 660 HA PRO A 44 13.039 -0.827 10.982 1.00 18.15 H ATOM 661 HB2 PRO A 44 13.370 -2.549 8.851 1.00 17.55 H ATOM 662 HB3 PRO A 44 14.712 -1.571 9.468 1.00 17.55 H ATOM 663 HG2 PRO A 44 14.053 -4.443 10.168 1.00 19.26 H ATOM 664 HG3 PRO A 44 15.615 -3.799 9.641 1.00 19.26 H ATOM 665 HD2 PRO A 44 15.062 -4.137 12.321 1.00 18.04 H ATOM 666 HD3 PRO A 44 15.996 -2.729 11.765 1.00 18.04 H ATOM 667 N VAL A 45 10.817 -1.889 10.262 1.00 19.59 N ATOM 668 CA VAL A 45 9.499 -2.481 10.032 1.00 20.17 C ATOM 669 C VAL A 45 9.543 -3.032 8.607 1.00 22.24 C ATOM 670 O VAL A 45 9.685 -2.299 7.626 1.00 23.24 O ATOM 671 CB VAL A 45 8.360 -1.460 10.185 1.00 21.56 C ATOM 672 CG1 VAL A 45 7.002 -2.129 9.965 1.00 21.91 C ATOM 673 CG2 VAL A 45 8.400 -0.818 11.571 1.00 20.11 C ATOM 674 H VAL A 45 10.977 -0.944 9.874 1.00 19.59 H ATOM 675 HA VAL A 45 9.346 -3.300 10.740 1.00 20.17 H ATOM 676 HB VAL A 45 8.461 -0.668 9.434 1.00 21.56 H ATOM 677 HG11 VAL A 45 6.841 -2.941 10.681 1.00 21.91 H ATOM 678 HG12 VAL A 45 6.918 -2.546 8.957 1.00 21.91 H ATOM 679 HG13 VAL A 45 6.196 -1.399 10.083 1.00 21.91 H ATOM 680 HG21 VAL A 45 8.381 -1.574 12.358 1.00 20.11 H ATOM 681 HG22 VAL A 45 7.546 -0.152 11.719 1.00 20.11 H ATOM 682 HG23 VAL A 45 9.309 -0.224 11.706 1.00 20.11 H ATOM 683 N VAL A 46 9.469 -4.415 8.536 1.00 22.41 N ATOM 684 CA VAL A 46 9.664 -5.108 7.268 1.00 22.68 C ATOM 685 C VAL A 46 8.344 -5.402 6.541 1.00 23.33 C ATOM 686 O VAL A 46 8.309 -5.591 5.324 1.00 22.89 O ATOM 687 CB VAL A 46 10.521 -6.388 7.410 1.00 22.80 C ATOM 688 CG1 VAL A 46 11.986 -6.023 7.665 1.00 20.00 C ATOM 689 CG2 VAL A 46 10.034 -7.357 8.493 1.00 23.98 C ATOM 690 H VAL A 46 9.259 -4.954 9.378 1.00 22.41 H ATOM 691 HA VAL A 46 10.196 -4.422 6.595 1.00 22.68 H ATOM 692 HB VAL A 46 10.484 -6.929 6.455 1.00 22.80 H ATOM 693 HG11 VAL A 46 12.107 -5.476 8.605 1.00 20.00 H ATOM 694 HG12 VAL A 46 12.377 -5.395 6.857 1.00 20.00 H ATOM 695 HG13 VAL A 46 12.604 -6.924 7.712 1.00 20.00 H ATOM 696 HG21 VAL A 46 10.158 -6.942 9.498 1.00 23.98 H ATOM 697 HG22 VAL A 46 10.611 -8.288 8.455 1.00 23.98 H ATOM 698 HG23 VAL A 46 8.982 -7.619 8.353 1.00 23.98 H ATOM 699 N SER A 47 7.253 -5.600 7.353 1.00 24.92 N ATOM 700 CA SER A 47 5.977 -6.087 6.839 1.00 25.45 C ATOM 701 C SER A 47 4.877 -5.517 7.750 1.00 26.10 C ATOM 702 O SER A 47 5.112 -4.987 8.843 1.00 25.69 O ATOM 703 CB SER A 47 6.020 -7.612 6.659 1.00 26.95 C ATOM 704 OG SER A 47 4.790 -8.268 6.937 1.00 28.94 O ATOM 705 H SER A 47 7.337 -5.419 8.355 1.00 24.92 H ATOM 706 HA SER A 47 5.833 -5.639 5.850 1.00 25.45 H ATOM 707 HB2 SER A 47 6.803 -8.048 7.290 1.00 26.95 H ATOM 708 HB3 SER A 47 6.300 -7.854 5.627 1.00 26.95 H ATOM 709 HG SER A 47 5.039 -9.071 7.520 1.00 28.94 H ATOM 710 N TRP A 48 3.614 -5.545 7.175 1.00 25.28 N ATOM 711 CA TRP A 48 2.541 -4.671 7.618 1.00 24.48 C ATOM 712 C TRP A 48 1.264 -4.776 6.761 1.00 24.99 C ATOM 713 O TRP A 48 1.281 -4.867 5.528 1.00 24.48 O ATOM 714 CB TRP A 48 2.925 -3.191 7.725 1.00 23.36 C ATOM 715 CG TRP A 48 3.908 -2.537 6.774 1.00 23.66 C ATOM 716 CD1 TRP A 48 4.609 -1.398 7.145 1.00 21.39 C ATOM 717 CD2 TRP A 48 4.348 -2.836 5.433 1.00 23.48 C ATOM 718 NE1 TRP A 48 5.372 -0.960 6.103 1.00 20.77 N

ATOM 719 CE2 TRP A 48 5.254 -1.836 5.053 1.00 22.24 C ATOM 720 CE3 TRP A 48 4.101 -3.857 4.488 1.00 24.78 C ATOM 721 CZ2 TRP A 48 5.900 -1.812 3.810 1.00 22.40 C ATOM 722 CZ3 TRP A 48 4.726 -3.843 3.235 1.00 23.58 C ATOM 723 CH2 TRP A 48 5.611 -2.829 2.900 1.00 22.68 C ATOM 724 H TRP A 48 3.442 -6.218 6.429 1.00 25.28 H ATOM 725 HA TRP A 48 2.275 -5.030 8.619 1.00 24.48 H ATOM 726 HB2 TRP A 48 2.008 -2.599 7.702 1.00 23.36 H ATOM 727 HB3 TRP A 48 3.337 -3.047 8.732 1.00 23.36 H ATOM 728 HD1 TRP A 48 4.617 -0.861 8.081 1.00 21.39 H ATOM 729 HE1 TRP A 48 5.947 -0.113 6.099 1.00 20.77 H ATOM 730 HE3 TRP A 48 3.452 -4.690 4.721 1.00 24.78 H ATOM 731 HZ2 TRP A 48 6.616 -1.034 3.561 1.00 22.40 H ATOM 732 HZ3 TRP A 48 4.525 -4.644 2.527 1.00 23.58 H ATOM 733 HH2 TRP A 48 6.102 -2.831 1.930 1.00 22.68 H ATOM 734 N PHE A 49 0.078 -4.709 7.483 1.00 23.71 N ATOM 735 CA PHE A 49 -1.206 -4.961 6.825 1.00 25.44 C ATOM 736 C PHE A 49 -2.334 -4.121 7.445 1.00 24.20 C ATOM 737 O PHE A 49 -2.374 -3.879 8.650 1.00 22.93 O ATOM 738 CB PHE A 49 -1.595 -6.452 6.917 1.00 26.03 C ATOM 739 CG PHE A 49 -0.627 -7.361 6.191 1.00 27.55 C ATOM 740 CD1 PHE A 49 0.412 -7.994 6.890 1.00 28.32 C ATOM 741 CD2 PHE A 49 -0.705 -7.517 4.801 1.00 27.00 C ATOM 742 CE1 PHE A 49 1.365 -8.751 6.207 1.00 29.03 C ATOM 743 CE2 PHE A 49 0.247 -8.277 4.120 1.00 28.45 C ATOM 744 CZ PHE A 49 1.283 -8.892 4.823 1.00 28.16 C ATOM 745 H PHE A 49 0.079 -4.515 8.492 1.00 23.71 H ATOM 746 HA PHE A 49 -1.110 -4.672 5.772 1.00 25.44 H ATOM 747 HB2 PHE A 49 -1.665 -6.758 7.970 1.00 26.03 H ATOM 748 HB3 PHE A 49 -2.599 -6.609 6.502 1.00 26.03 H ATOM 749 HD1 PHE A 49 0.508 -7.875 7.968 1.00 28.32 H ATOM 750 HD2 PHE A 49 -1.501 -7.037 4.238 1.00 27.00 H ATOM 751 HE1 PHE A 49 2.181 -9.219 6.755 1.00 29.03 H ATOM 752 HE2 PHE A 49 0.190 -8.379 3.040 1.00 28.45 H ATOM 753 HZ PHE A 49 2.031 -9.478 4.294 1.00 28.16 H ATOM 754 N ASP A 50 -3.313 -3.762 6.526 1.00 24.18 N ATOM 755 CA ASP A 50 -4.665 -3.309 6.900 1.00 24.88 C ATOM 756 C ASP A 50 -5.411 -4.638 7.066 1.00 25.49 C ATOM 757 O ASP A 50 -5.340 -5.546 6.236 1.00 25.58 O ATOM 758 CB ASP A 50 -5.309 -2.451 5.820 1.00 25.62 C ATOM 759 CG ASP A 50 -6.670 -1.884 6.247 1.00 26.95 C ATOM 760 OD1 ASP A 50 -7.378 -2.629 6.994 1.00 26.74 O ATOM 761 OD2 ASP A 50 -6.929 -0.722 5.787 1.00 27.23 O1-ATOM 762 H ASP A 50 -3.139 -3.863 5.533 1.00 24.18 H ATOM 763 HA ASP A 50 -4.604 -2.781 7.856 1.00 24.88 H ATOM 764 HB2 ASP A 50 -5.469 -3.031 4.902 1.00 25.62 H ATOM 765 HB3 ASP A 50 -4.639 -1.624 5.558 1.00 25.62 H ATOM 766 N GLN A 51 -6.080 -4.751 8.261 1.00 25.76 N ATOM 767 CA GLN A 51 -6.715 -5.980 8.701 1.00 26.69 C ATOM 768 C GLN A 51 -8.237 -5.990 8.423 1.00 27.25 C ATOM 769 O GLN A 51 -8.941 -6.978 8.666 1.00 26.63 O ATOM 770 CB GLN A 51 -6.373 -6.166 10.184 1.00 28.61 C ATOM 771 CG GLN A 51 -5.030 -6.878 10.352 1.00 31.38 C ATOM 772 CD GLN A 51 -5.175 -8.384 10.330 1.00 34.73 C ATOM 773 OE1 GLN A 51 -6.236 -8.982 10.517 1.00 37.50 O ATOM 774 NE2 GLN A 51 -3.993 -9.039 10.115 1.00 37.92 N ATOM 775 H GLN A 51 -6.159 -3.913 8.865 1.00 25.76 H ATOM 776 HA GLN A 51 -6.318 -6.816 8.111 1.00 26.69 H ATOM 777 HB2 GLN A 51 -6.308 -5.197 10.688 1.00 28.61 H ATOM 778 HB3 GLN A 51 -7.162 -6.692 10.712 1.00 28.61 H ATOM 779 HG2 GLN A 51 -4.313 -6.559 9.587 1.00 31.38 H ATOM 780 HG3 GLN A 51 -4.594 -6.615 11.320 1.00 31.38 H ATOM 781 HE21 GLN A 51 -3.968 -10.053 10.114 1.00 37.92 H ATOM 782 HE22 GLN A 51 -3.114 -8.554 9.959 1.00 37.92 H ATOM 783 N GLY A 52 -8.751 -4.818 7.923 1.00 27.47 N ATOM 784 CA GLY A 52 -10.167 -4.576 7.747 1.00 28.66 C ATOM 785 C GLY A 52 -10.777 -3.784 8.906 1.00 29.81 C

ATOM 786 O GLY A 52 -10.128 -3.371 9.871 1.00 28.45 O ATOM 787 H GLY A 52 -8.103 -4.049 7.638 1.00 27.47 H ATOM 788 HA2 GLY A 52 -10.701 -5.526 7.646 1.00 28.66 H ATOM 789 HA3 GLY A 52 -10.289 -3.999 6.825 1.00 28.66 H ATOM 790 N THR A 53 -12.133 -3.547 8.721 1.00 30.13 N ATOM 791 CA THR A 53 -12.888 -2.588 9.540 1.00 31.53 C ATOM 792 C THR A 53 -13.473 -3.258 10.789 1.00 30.91 C ATOM 793 O THR A 53 -14.426 -4.043 10.737 1.00 30.40 O ATOM 794 CB THR A 53 -14.029 -1.962 8.712 1.00 33.34 C ATOM 795 OG1 THR A 53 -13.498 -1.505 7.462 1.00 36.07 O ATOM 796 CG2 THR A 53 -14.669 -0.769 9.416 1.00 34.99 C ATOM 797 H THR A 53 -12.624 -4.016 7.967 1.00 30.13 H ATOM 798 HA THR A 53 -12.185 -1.808 9.825 1.00 31.53 H ATOM 799 HB THR A 53 -14.794 -2.713 8.483 1.00 33.34 H ATOM 800 HG21 THR A 53 -13.938 0.033 9.566 1.00 34.99 H ATOM 801 HG22 THR A 53 -15.093 -1.043 10.385 1.00 34.99 H ATOM 802 HG23 THR A 53 -15.469 -0.348 8.797 1.00 34.99 H ATOM 803 HG1 THR A 53 -14.239 -1.179 6.922 1.00 36.07 H ATOM 804 N ARG A 54 -12.868 -2.911 11.980 1.00 29.99 N ATOM 805 CA ARG A 54 -13.110 -3.623 13.228 1.00 28.93 C ATOM 806 C ARG A 54 -13.401 -2.583 14.336 1.00 26.40 C ATOM 807 O ARG A 54 -13.481 -1.371 14.124 1.00 23.83 O ATOM 808 CB ARG A 54 -11.976 -4.606 13.565 1.00 31.18 C ATOM 809 CG ARG A 54 -11.739 -5.650 12.467 1.00 37.65 C ATOM 810 CD ARG A 54 -10.691 -6.694 12.858 1.00 40.74 C ATOM 811 NE ARG A 54 -10.256 -7.439 11.667 1.00 45.55 N ATOM 812 CZ ARG A 54 -9.078 -8.105 11.588 1.00 47.25 C ATOM 813 NH1 ARG A 54 -8.243 -8.280 12.634 1.00 49.57 N ATOM 814 NH2 ARG A 54 -8.679 -8.614 10.402 1.00 47.96 N1+ATOM 815 H ARG A 54 -12.261 -2.076 12.005 1.00 29.99 H ATOM 816 HA ARG A 54 -14.023 -4.210 13.113 1.00 28.93 H ATOM 817 HB2 ARG A 54 -11.053 -4.051 13.734 1.00 31.18 H ATOM 818 HB3 ARG A 54 -12.194 -5.131 14.501 1.00 31.18 H ATOM 819 HG2 ARG A 54 -12.678 -6.162 12.220 1.00 37.65 H ATOM 820 HG3 ARG A 54 -11.406 -5.149 11.553 1.00 37.65 H ATOM 821 HD2 ARG A 54 -9.820 -6.194 13.294 1.00 40.74 H ATOM 822 HD3 ARG A 54 -11.109 -7.404 13.578 1.00 40.74 H ATOM 823 HE ARG A 54 -10.749 -7.324 10.787 1.00 45.55 H ATOM 824 HH11 ARG A 54 -7.351 -8.746 12.493 1.00 49.57 H ATOM 825 HH12 ARG A 54 -8.417 -7.950 13.589 1.00 49.57 H ATOM 826 HH21 ARG A 54 -7.723 -9.015 10.334 1.00 47.96 H ATOM 827 HH22 ARG A 54 -9.025 -8.162 9.535 1.00 47.96 H ATOM 828 N ASP A 55 -13.675 -3.143 15.569 1.00 24.02 N ATOM 829 CA ASP A 55 -14.127 -2.358 16.726 1.00 24.32 C ATOM 830 C ASP A 55 -12.884 -1.951 17.523 1.00 22.32 C ATOM 831 O ASP A 55 -11.931 -2.720 17.672 1.00 21.82 O ATOM 832 CB ASP A 55 -15.084 -3.172 17.593 1.00 27.37 C ATOM 833 CG ASP A 55 -16.212 -3.517 16.657 1.00 30.91 C ATOM 834 OD1 ASP A 55 -17.038 -2.600 16.360 1.00 32.68 O ATOM 835 OD2 ASP A 55 -16.189 -4.658 16.092 1.00 34.10 O1-ATOM 836 H ASP A 55 -13.584 -4.146 15.706 1.00 24.02 H ATOM 837 HA ASP A 55 -14.621 -1.456 16.354 1.00 24.32 H ATOM 838 HB2 ASP A 55 -15.449 -2.587 18.444 1.00 27.37 H ATOM 839 HB3 ASP A 55 -14.611 -4.080 17.983 1.00 27.37 H ATOM 840 N VAL A 56 -12.918 -0.661 18.030 1.00 21.19 N ATOM 841 CA VAL A 56 -11.803 -0.077 18.773 1.00 20.69 C ATOM 842 C VAL A 56 -12.306 0.712 20.009 1.00 20.02 C ATOM 843 O VAL A 56 -13.460 1.128 20.130 1.00 21.68 O ATOM 844 CB VAL A 56 -10.880 0.785 17.870 1.00 20.65 C ATOM 845 CG1 VAL A 56 -10.228 -0.054 16.765 1.00 17.07 C ATOM 846 CG2 VAL A 56 -11.593 1.987 17.245 1.00 19.52 C ATOM 847 H VAL A 56 -13.738 -0.052 17.877 1.00 21.19 H ATOM 848 HA VAL A 56 -11.211 -0.912 19.168 1.00 20.69 H ATOM 849 HB VAL A 56 -10.070 1.188 18.491 1.00 20.65 H ATOM 850 HG11 VAL A 56 -10.965 -0.430 16.049 1.00 17.07 H ATOM 851 HG12 VAL A 56 -9.691 -0.908 17.189 1.00 17.07 H ATOM 852 HG13 VAL A 56 -9.506 0.540 16.199 1.00 17.07 H

ATOM 853 HG21 VAL A 56 -12.352 1.675 16.522 1.00 19.52 H ATOM 854 HG22 VAL A 56 -10.876 2.622 16.713 1.00 19.52 H ATOM 855 HG23 VAL A 56 -12.072 2.607 18.009 1.00 19.52 H ATOM 856 N ILE A 57 -11.291 0.921 20.935 1.00 18.94 N ATOM 857 CA ILE A 57 -11.436 1.629 22.208 1.00 18.12 C ATOM 858 C ILE A 57 -10.173 2.486 22.413 1.00 19.43 C ATOM 859 O ILE A 57 -9.118 2.274 21.809 1.00 15.83 O ATOM 860 CB ILE A 57 -11.648 0.670 23.411 1.00 19.16 C ATOM 861 CG1 ILE A 57 -10.569 -0.436 23.481 1.00 19.37 C ATOM 862 CG2 ILE A 57 -13.060 0.076 23.382 1.00 20.05 C ATOM 863 CD1 ILE A 57 -10.609 -1.246 24.770 1.00 17.81 C ATOM 864 H ILE A 57 -10.352 0.545 20.725 1.00 18.94 H ATOM 865 HA ILE A 57 -12.290 2.312 22.123 1.00 18.12 H ATOM 866 HB ILE A 57 -11.574 1.264 24.332 1.00 19.16 H ATOM 867 HG12 ILE A 57 -10.672 -1.124 22.633 1.00 19.37 H ATOM 868 HG13 ILE A 57 -9.573 0.015 23.405 1.00 19.37 H ATOM 869 HG21 ILE A 57 -13.188 -0.619 22.546 1.00 20.05 H ATOM 870 HG22 ILE A 57 -13.810 0.868 23.287 1.00 20.05 H ATOM 871 HG23 ILE A 57 -13.283 -0.464 24.307 1.00 20.05 H ATOM 872 HD11 ILE A 57 -11.525 -1.838 24.847 1.00 17.81 H ATOM 873 HD12 ILE A 57 -10.540 -0.594 25.647 1.00 17.81 H ATOM 874 HD13 ILE A 57 -9.764 -1.942 24.801 1.00 17.81 H ATOM 875 N GLY A 58 -10.313 3.497 23.345 1.00 17.68 N ATOM 876 CA GLY A 58 -9.240 4.437 23.620 1.00 16.25 C ATOM 877 C GLY A 58 -8.818 4.330 25.078 1.00 16.23 C ATOM 878 O GLY A 58 -9.645 4.336 25.993 1.00 17.54 O ATOM 879 H GLY A 58 -11.183 3.595 23.872 1.00 17.68 H ATOM 880 HA2 GLY A 58 -9.635 5.443 23.457 1.00 16.25 H ATOM 881 HA3 GLY A 58 -8.401 4.282 22.943 1.00 16.25 H ATOM 882 N LEU A 59 -7.456 4.249 25.281 1.00 14.55 N ATOM 883 CA LEU A 59 -6.862 4.195 26.617 1.00 15.86 C ATOM 884 C LEU A 59 -6.139 5.537 26.836 1.00 16.51 C ATOM 885 O LEU A 59 -5.160 5.863 26.159 1.00 17.08 O ATOM 886 CB LEU A 59 -5.855 3.043 26.734 1.00 17.08 C ATOM 887 CG LEU A 59 -6.448 1.637 26.518 1.00 18.33 C ATOM 888 CD1 LEU A 59 -5.326 0.598 26.514 1.00 21.05 C ATOM 889 CD2 LEU A 59 -7.478 1.275 27.585 1.00 19.42 C ATOM 890 H LEU A 59 -6.818 4.230 24.468 1.00 14.55 H ATOM 891 HA LEU A 59 -7.648 4.084 27.369 1.00 15.86 H ATOM 892 HB2 LEU A 59 -5.053 3.193 26.002 1.00 17.08 H ATOM 893 HB3 LEU A 59 -5.373 3.091 27.720 1.00 17.08 H ATOM 894 HG LEU A 59 -6.940 1.596 25.538 1.00 18.33 H ATOM 895 HD11 LEU A 59 -4.744 0.639 27.440 1.00 21.05 H ATOM 896 HD12 LEU A 59 -4.644 0.770 25.677 1.00 21.05 H ATOM 897 HD13 LEU A 59 -5.730 -0.414 26.414 1.00 21.05 H ATOM 898 HD21 LEU A 59 -7.049 1.339 28.590 1.00 19.42 H ATOM 899 HD22 LEU A 59 -7.849 0.254 27.441 1.00 19.42 H ATOM 900 HD23 LEU A 59 -8.341 1.943 27.536 1.00 19.42 H ATOM 901 N ARG A 60 -6.713 6.352 27.799 1.00 15.23 N ATOM 902 CA ARG A 60 -6.244 7.715 28.087 1.00 16.74 C ATOM 903 C ARG A 60 -5.174 7.654 29.181 1.00 18.84 C ATOM 904 O ARG A 60 -5.393 7.135 30.280 1.00 18.69 O ATOM 905 CB ARG A 60 -7.421 8.573 28.583 1.00 17.69 C ATOM 906 CG ARG A 60 -7.092 10.005 29.024 1.00 21.00 C ATOM 907 CD ARG A 60 -6.727 10.937 27.876 1.00 22.75 C ATOM 908 NE ARG A 60 -7.872 11.155 26.983 1.00 24.10 N ATOM 909 CZ ARG A 60 -7.769 11.780 25.782 1.00 28.42 C ATOM 910 NH1 ARG A 60 -6.621 12.330 25.342 1.00 28.54 N ATOM 911 NH2 ARG A 60 -8.858 11.854 24.976 1.00 27.50 N1+ATOM 912 H ARG A 60 -7.495 5.990 28.367 1.00 15.23 H ATOM 913 HA ARG A 60 -5.831 8.137 27.169 1.00 16.74 H ATOM 914 HB2 ARG A 60 -8.187 8.597 27.803 1.00 17.69 H ATOM 915 HB3 ARG A 60 -7.883 8.079 29.444 1.00 17.69 H ATOM 916 HG2 ARG A 60 -7.975 10.412 29.534 1.00 21.00 H ATOM 917 HG3 ARG A 60 -6.285 10.002 29.763 1.00 21.00 H ATOM 918 HD2 ARG A 60 -6.435 11.910 28.283 1.00 22.75 H ATOM 919 HD3 ARG A 60 -5.902 10.520 27.298 1.00 22.75 H

ATOM 920 HE ARG A 60 -8.790 10.801 27.235 1.00 24.10 H ATOM 921 HH11 ARG A 60 -6.578 12.839 24.472 1.00 28.54 H ATOM 922 HH12 ARG A 60 -5.713 12.313 25.840 1.00 28.54 H ATOM 923 HH21 ARG A 60 -9.750 11.440 25.229 1.00 27.50 H ATOM 924 HH22 ARG A 60 -8.798 12.271 24.053 1.00 27.50 H ATOM 925 N ILE A 61 -3.988 8.282 28.870 1.00 19.25 N ATOM 926 CA ILE A 61 -2.849 8.318 29.786 1.00 21.51 C ATOM 927 C ILE A 61 -2.967 9.632 30.587 1.00 23.38 C ATOM 928 O ILE A 61 -3.317 10.704 30.082 1.00 24.71 O ATOM 929 CB ILE A 61 -1.503 8.269 29.015 1.00 21.71 C ATOM 930 CG1 ILE A 61 -1.427 7.131 27.969 1.00 23.91 C ATOM 931 CG2 ILE A 61 -0.302 8.184 29.968 1.00 20.26 C ATOM 932 CD1 ILE A 61 -1.625 5.730 28.527 1.00 24.59 C ATOM 933 H ILE A 61 -3.887 8.775 27.968 1.00 19.25 H ATOM 934 HA ILE A 61 -2.925 7.473 30.476 1.00 21.51 H ATOM 935 HB ILE A 61 -1.395 9.209 28.458 1.00 21.71 H ATOM 936 HG12 ILE A 61 -2.172 7.299 27.183 1.00 23.91 H ATOM 937 HG13 ILE A 61 -0.452 7.172 27.466 1.00 23.91 H ATOM 938 HG21 ILE A 61 -0.393 7.341 30.660 1.00 20.26 H ATOM 939 HG22 ILE A 61 -0.202 9.098 30.561 1.00 20.26 H ATOM 940 HG23 ILE A 61 0.633 8.064 29.410 1.00 20.26 H ATOM 941 HD11 ILE A 61 -2.619 5.619 28.966 1.00 24.59 H ATOM 942 HD12 ILE A 61 -0.878 5.487 29.288 1.00 24.59 H ATOM 943 HD13 ILE A 61 -1.533 4.991 27.724 1.00 24.59 H ATOM 944 N ALA A 62 -2.557 9.544 31.909 1.00 24.08 N ATOM 945 CA ALA A 62 -2.509 10.734 32.757 1.00 24.50 C ATOM 946 C ALA A 62 -1.313 11.588 32.297 1.00 24.72 C ATOM 947 O ALA A 62 -0.142 11.280 32.501 1.00 24.18 O ATOM 948 CB ALA A 62 -2.359 10.389 34.224 1.00 24.97 C ATOM 949 H ALA A 62 -2.292 8.635 32.307 1.00 24.08 H ATOM 950 HA ALA A 62 -3.445 11.287 32.614 1.00 24.50 H ATOM 951 HB1 ALA A 62 -1.449 9.807 34.402 1.00 24.97 H ATOM 952 HB2 ALA A 62 -3.217 9.806 34.571 1.00 24.97 H ATOM 953 HB3 ALA A 62 -2.295 11.296 34.834 1.00 24.97 H ATOM 954 N GLY A 63 -1.693 12.676 31.535 1.00 26.69 N ATOM 955 CA GLY A 63 -0.757 13.479 30.771 1.00 27.26 C ATOM 956 C GLY A 63 -1.427 13.903 29.467 1.00 28.40 C ATOM 957 O GLY A 63 -1.018 14.855 28.806 1.00 30.49 O ATOM 958 H GLY A 63 -2.677 12.926 31.486 1.00 26.69 H ATOM 959 HA2 GLY A 63 0.150 12.910 30.548 1.00 27.26 H ATOM 960 HA3 GLY A 63 -0.517 14.367 31.362 1.00 27.26 H ATOM 961 N GLY A 64 -2.484 13.104 29.066 1.00 27.75 N ATOM 962 CA GLY A 64 -3.375 13.515 28.005 1.00 25.60 C ATOM 963 C GLY A 64 -3.354 12.624 26.781 1.00 24.11 C ATOM 964 O GLY A 64 -4.298 12.620 25.984 1.00 25.52 O ATOM 965 H GLY A 64 -2.672 12.198 29.524 1.00 27.75 H ATOM 966 HA2 GLY A 64 -3.160 14.540 27.687 1.00 25.60 H ATOM 967 HA3 GLY A 64 -4.387 13.487 28.423 1.00 25.60 H ATOM 968 N ALA A 65 -2.202 11.899 26.568 1.00 23.82 N ATOM 969 CA ALA A 65 -2.089 11.015 25.413 1.00 23.00 C ATOM 970 C ALA A 65 -3.151 9.912 25.530 1.00 23.10 C ATOM 971 O ALA A 65 -3.657 9.584 26.607 1.00 20.42 O ATOM 972 CB ALA A 65 -0.700 10.402 25.313 1.00 25.12 C ATOM 973 H ALA A 65 -1.431 12.008 27.223 1.00 23.82 H ATOM 974 HA ALA A 65 -2.300 11.611 24.517 1.00 23.00 H ATOM 975 HB1 ALA A 65 -0.470 9.795 26.195 1.00 25.12 H ATOM 976 HB2 ALA A 65 0.065 11.182 25.239 1.00 25.12 H ATOM 977 HB3 ALA A 65 -0.615 9.754 24.435 1.00 25.12 H ATOM 978 N ILE A 66 -3.499 9.325 24.328 1.00 21.94 N ATOM 979 CA ILE A 66 -4.568 8.335 24.267 1.00 22.15 C ATOM 980 C ILE A 66 -4.250 7.290 23.189 1.00 21.09 C ATOM 981 O ILE A 66 -4.162 7.575 21.997 1.00 21.73 O ATOM 982 CB ILE A 66 -5.961 8.994 24.084 1.00 23.01 C ATOM 983 CG1 ILE A 66 -7.075 7.930 24.032 1.00 22.73 C ATOM 984 CG2 ILE A 66 -6.024 9.945 22.882 1.00 23.72 C ATOM 985 CD1 ILE A 66 -8.476 8.494 24.204 1.00 25.85 C ATOM 986 H ILE A 66 -3.036 9.567 23.456 1.00 21.94 H

ATOM 987 HA ILE A 66 -4.569 7.842 25.237 1.00 22.15 H ATOM 988 HB ILE A 66 -6.132 9.606 24.977 1.00 23.01 H ATOM 989 HG12 ILE A 66 -7.024 7.367 23.094 1.00 22.73 H ATOM 990 HG13 ILE A 66 -6.921 7.205 24.833 1.00 22.73 H ATOM 991 HG21 ILE A 66 -5.914 9.413 21.934 1.00 23.72 H ATOM 992 HG22 ILE A 66 -5.240 10.707 22.934 1.00 23.72 H ATOM 993 HG23 ILE A 66 -6.978 10.480 22.851 1.00 23.72 H ATOM 994 HD11 ILE A 66 -8.737 9.204 23.416 1.00 25.85 H ATOM 995 HD12 ILE A 66 -8.575 8.993 25.171 1.00 25.85 H ATOM 996 HD13 ILE A 66 -9.210 7.684 24.176 1.00 25.85 H ATOM 997 N LEU A 67 -4.057 6.013 23.689 1.00 19.52 N ATOM 998 CA LEU A 67 -3.685 4.882 22.836 1.00 19.77 C ATOM 999 C LEU A 67 -5.001 4.337 22.288 1.00 18.13 C ATOM 1000 O LEU A 67 -5.893 3.949 23.048 1.00 18.71 O ATOM 1001 CB LEU A 67 -2.909 3.815 23.619 1.00 20.49 C ATOM 1002 CG LEU A 67 -2.664 2.486 22.870 1.00 21.35 C ATOM 1003 CD1 LEU A 67 -1.845 2.664 21.592 1.00 24.14 C ATOM 1004 CD2 LEU A 67 -1.957 1.486 23.789 1.00 22.93 C ATOM 1005 H LEU A 67 -4.238 5.852 24.691 1.00 19.52 H ATOM 1006 HA LEU A 67 -3.074 5.269 22.025 1.00 19.77 H ATOM 1007 HB2 LEU A 67 -1.948 4.245 23.929 1.00 20.49 H ATOM 1008 HB3 LEU A 67 -3.445 3.591 24.547 1.00 20.49 H ATOM 1009 HG LEU A 67 -3.631 2.046 22.598 1.00 21.35 H ATOM 1010 HD11 LEU A 67 -0.881 3.138 21.802 1.00 24.14 H ATOM 1011 HD12 LEU A 67 -2.377 3.272 20.856 1.00 24.14 H ATOM 1012 HD13 LEU A 67 -1.643 1.694 21.125 1.00 24.14 H ATOM 1013 HD21 LEU A 67 -0.951 1.827 24.046 1.00 22.93 H ATOM 1014 HD22 LEU A 67 -1.865 0.509 23.302 1.00 22.93 H ATOM 1015 HD23 LEU A 67 -2.514 1.343 24.720 1.00 22.93 H ATOM 1016 N TRP A 68 -5.115 4.378 20.903 1.00 17.12 N ATOM 1017 CA TRP A 68 -6.337 3.931 20.218 1.00 18.15 C ATOM 1018 C TRP A 68 -6.037 2.590 19.537 1.00 18.06 C ATOM 1019 O TRP A 68 -5.178 2.468 18.655 1.00 18.25 O ATOM 1020 CB TRP A 68 -6.831 4.931 19.158 1.00 17.58 C ATOM 1021 CG TRP A 68 -7.689 6.018 19.739 1.00 19.25 C ATOM 1022 CD1 TRP A 68 -7.279 7.292 20.072 1.00 17.57 C ATOM 1023 CD2 TRP A 68 -9.082 5.930 20.068 1.00 17.32 C ATOM 1024 NE1 TRP A 68 -8.340 7.956 20.625 1.00 18.06 N ATOM 1025 CE2 TRP A 68 -9.453 7.148 20.641 1.00 18.60 C ATOM 1026 CE3 TRP A 68 -10.059 4.919 19.950 1.00 17.32 C ATOM 1027 CZ2 TRP A 68 -10.739 7.391 21.140 1.00 17.85 C ATOM 1028 CZ3 TRP A 68 -11.350 5.145 20.446 1.00 17.53 C ATOM 1029 CH2 TRP A 68 -11.678 6.359 21.047 1.00 18.40 C ATOM 1030 H TRP A 68 -4.334 4.721 20.345 1.00 17.12 H ATOM 1031 HA TRP A 68 -7.117 3.780 20.969 1.00 18.15 H ATOM 1032 HB2 TRP A 68 -5.980 5.378 18.628 1.00 17.58 H ATOM 1033 HB3 TRP A 68 -7.425 4.409 18.397 1.00 17.58 H ATOM 1034 HD1 TRP A 68 -6.307 7.762 20.002 1.00 17.57 H ATOM 1035 HE1 TRP A 68 -8.315 8.900 20.985 1.00 18.06 H ATOM 1036 HE3 TRP A 68 -9.807 3.954 19.516 1.00 17.32 H ATOM 1037 HZ2 TRP A 68 -10.992 8.332 21.617 1.00 17.85 H ATOM 1038 HZ3 TRP A 68 -12.095 4.353 20.390 1.00 17.53 H ATOM 1039 HH2 TRP A 68 -12.673 6.499 21.468 1.00 18.40 H ATOM 1040 N ALA A 69 -6.797 1.539 20.038 1.00 16.39 N ATOM 1041 CA ALA A 69 -6.555 0.153 19.672 1.00 16.75 C ATOM 1042 C ALA A 69 -7.815 -0.721 19.802 1.00 17.06 C ATOM 1043 O ALA A 69 -8.839 -0.370 20.392 1.00 17.81 O ATOM 1044 CB ALA A 69 -5.443 -0.412 20.550 1.00 16.40 C ATOM 1045 H ALA A 69 -7.543 1.717 20.723 1.00 16.39 H ATOM 1046 HA ALA A 69 -6.240 0.138 18.624 1.00 16.75 H ATOM 1047 HB1 ALA A 69 -5.773 -0.511 21.591 1.00 16.40 H ATOM 1048 HB2 ALA A 69 -4.560 0.235 20.545 1.00 16.40 H ATOM 1049 HB3 ALA A 69 -5.138 -1.400 20.201 1.00 16.40 H ATOM 1050 N THR A 70 -7.637 -1.965 19.205 1.00 18.78 N ATOM 1051 CA THR A 70 -8.534 -3.097 19.459 1.00 19.13 C ATOM 1052 C THR A 70 -8.124 -3.627 20.842 1.00 20.01 C ATOM 1053 O THR A 70 -6.995 -3.418 21.304 1.00 21.08 O

ATOM 1054 CB THR A 70 -8.317 -4.266 18.480 1.00 20.15 C ATOM 1055 OG1 THR A 70 -6.976 -4.758 18.605 1.00 20.67 O ATOM 1056 CG2 THR A 70 -8.603 -3.904 17.034 1.00 20.23 C ATOM 1057 H THR A 70 -6.821 -2.129 18.607 1.00 18.78 H ATOM 1058 HA THR A 70 -9.568 -2.742 19.467 1.00 19.13 H ATOM 1059 HB THR A 70 -8.961 -5.110 18.743 1.00 20.15 H ATOM 1060 HG21 THR A 70 -7.936 -3.117 16.671 1.00 20.23 H ATOM 1061 HG22 THR A 70 -9.635 -3.569 16.910 1.00 20.23 H ATOM 1062 HG23 THR A 70 -8.446 -4.774 16.388 1.00 20.23 H ATOM 1063 HG1 THR A 70 -6.374 -4.047 18.289 1.00 20.67 H ATOM 1064 N PRO A 71 -9.013 -4.429 21.518 1.00 20.08 N ATOM 1065 CA PRO A 71 -8.628 -5.047 22.778 1.00 20.52 C ATOM 1066 C PRO A 71 -7.675 -6.264 22.722 1.00 20.05 C ATOM 1067 O PRO A 71 -7.451 -6.913 23.750 1.00 19.58 O ATOM 1068 CB PRO A 71 -9.964 -5.399 23.434 1.00 21.67 C ATOM 1069 CG PRO A 71 -10.869 -5.691 22.248 1.00 22.23 C ATOM 1070 CD PRO A 71 -10.408 -4.697 21.195 1.00 20.67 C ATOM 1071 HA PRO A 71 -8.103 -4.298 23.386 1.00 20.52 H ATOM 1072 HB2 PRO A 71 -9.922 -6.244 24.126 1.00 21.67 H ATOM 1073 HB3 PRO A 71 -10.353 -4.528 23.977 1.00 21.67 H ATOM 1074 HG2 PRO A 71 -10.691 -6.717 21.914 1.00 22.23 H ATOM 1075 HG3 PRO A 71 -11.931 -5.590 22.485 1.00 22.23 H ATOM 1076 HD2 PRO A 71 -10.526 -5.078 20.180 1.00 20.67 H ATOM 1077 HD3 PRO A 71 -10.954 -3.750 21.277 1.00 20.67 H ATOM 1078 N ASP A 72 -6.970 -6.487 21.550 1.00 20.15 N ATOM 1079 CA ASP A 72 -5.881 -7.480 21.539 1.00 20.20 C ATOM 1080 C ASP A 72 -4.687 -6.857 22.264 1.00 19.73 C ATOM 1081 O ASP A 72 -3.892 -7.523 22.921 1.00 20.16 O ATOM 1082 CB ASP A 72 -5.465 -7.945 20.132 1.00 21.56 C ATOM 1083 CG ASP A 72 -4.214 -7.348 19.466 1.00 22.64 C ATOM 1084 OD1 ASP A 72 -4.425 -6.662 18.418 1.00 24.74 O ATOM 1085 OD2 ASP A 72 -3.074 -7.631 19.954 1.00 22.99 O1-ATOM 1086 H ASP A 72 -7.181 -5.965 20.702 1.00 20.15 H ATOM 1087 HA ASP A 72 -6.223 -8.344 22.122 1.00 20.20 H ATOM 1088 HB2 ASP A 72 -6.316 -7.858 19.445 1.00 21.56 H ATOM 1089 HB3 ASP A 72 -5.253 -9.022 20.194 1.00 21.56 H ATOM 1090 N HIS A 73 -4.505 -5.528 21.914 1.00 17.55 N ATOM 1091 CA HIS A 73 -3.193 -4.950 21.733 1.00 18.97 C ATOM 1092 C HIS A 73 -2.354 -5.116 22.989 1.00 18.68 C ATOM 1093 O HIS A 73 -2.793 -4.988 24.130 1.00 18.60 O ATOM 1094 CB HIS A 73 -3.262 -3.521 21.206 1.00 20.20 C ATOM 1095 CG HIS A 73 -2.120 -3.278 20.288 1.00 20.08 C ATOM 1096 ND1 HIS A 73 -2.148 -3.711 18.977 1.00 20.82 N ATOM 1097 CD2 HIS A 73 -0.891 -2.750 20.609 1.00 21.49 C ATOM 1098 CE1 HIS A 73 -0.911 -3.531 18.552 1.00 21.81 C ATOM 1099 NE2 HIS A 73 -0.123 -2.946 19.502 1.00 21.43 N ATOM 1100 H HIS A 73 -5.332 -4.983 21.676 1.00 17.55 H ATOM 1101 HA HIS A 73 -2.724 -5.571 20.966 1.00 18.97 H ATOM 1102 HB2 HIS A 73 -3.264 -2.792 22.025 1.00 20.20 H ATOM 1103 HB3 HIS A 73 -4.184 -3.371 20.634 1.00 20.20 H ATOM 1104 HD2 HIS A 73 -0.518 -2.325 21.528 1.00 21.49 H ATOM 1105 HE2 HIS A 73 0.854 -2.712 19.398 1.00 21.43 H ATOM 1106 HE1 HIS A 73 -0.522 -3.793 17.575 1.00 21.81 H ATOM 1107 N LYS A 74 -1.072 -5.539 22.697 1.00 19.08 N ATOM 1108 CA LYS A 74 -0.264 -6.270 23.670 1.00 20.02 C ATOM 1109 C LYS A 74 0.845 -5.323 24.131 1.00 18.54 C ATOM 1110 O LYS A 74 1.692 -4.888 23.348 1.00 18.05 O ATOM 1111 CB LYS A 74 0.323 -7.520 23.000 1.00 22.54 C ATOM 1112 CG LYS A 74 -0.757 -8.554 22.640 1.00 25.01 C ATOM 1113 CD LYS A 74 -0.269 -9.612 21.648 1.00 28.97 C ATOM 1114 CE LYS A 74 -0.545 -9.378 20.156 1.00 31.12 C ATOM 1115 NZ LYS A 74 -0.749 -7.980 19.791 1.00 29.71 N1+ATOM 1116 H LYS A 74 -0.673 -5.349 21.780 1.00 19.08 H ATOM 1117 HA LYS A 74 -0.889 -6.565 24.519 1.00 20.02 H ATOM 1118 HB2 LYS A 74 0.869 -7.228 22.098 1.00 22.54 H ATOM 1119 HB3 LYS A 74 1.058 -7.987 23.667 1.00 22.54 H ATOM 1120 HG2 LYS A 74 -1.651 -8.074 22.245 1.00 25.01 H

ATOM 1121 HG3 LYS A 74 -1.061 -9.053 23.569 1.00 25.01 H ATOM 1122 HD2 LYS A 74 0.800 -9.789 21.806 1.00 28.97 H ATOM 1123 HD3 LYS A 74 -0.746 -10.567 21.909 1.00 28.97 H ATOM 1124 HE2 LYS A 74 -1.452 -9.911 19.849 1.00 31.12 H ATOM 1125 HE3 LYS A 74 0.275 -9.765 19.547 1.00 31.12 H ATOM 1126 HZ1 LYS A 74 -0.132 -7.292 20.227 1.00 29.71 H ATOM 1127 HZ2 LYS A 74 -1.799 -7.715 19.862 1.00 29.71 H ATOM 1128 HZ3 LYS A 74 -0.460 -7.824 18.751 1.00 29.71 H ATOM 1129 N VAL A 75 0.763 -4.946 25.455 1.00 17.65 N ATOM 1130 CA VAL A 75 1.466 -3.791 26.017 1.00 17.24 C ATOM 1131 C VAL A 75 2.470 -4.300 27.061 1.00 16.84 C ATOM 1132 O VAL A 75 2.203 -5.257 27.794 1.00 18.87 O ATOM 1133 CB VAL A 75 0.448 -2.831 26.684 1.00 18.09 C ATOM 1134 CG1 VAL A 75 1.116 -1.522 27.096 1.00 15.67 C ATOM 1135 CG2 VAL A 75 -0.753 -2.520 25.782 1.00 18.69 C ATOM 1136 H VAL A 75 0.171 -5.487 26.100 1.00 17.65 H ATOM 1137 HA VAL A 75 2.003 -3.282 25.214 1.00 17.24 H ATOM 1138 HB VAL A 75 0.049 -3.302 27.592 1.00 18.09 H ATOM 1139 HG11 VAL A 75 1.716 -1.117 26.279 1.00 15.67 H ATOM 1140 HG12 VAL A 75 1.769 -1.664 27.961 1.00 15.67 H ATOM 1141 HG13 VAL A 75 0.371 -0.770 27.368 1.00 15.67 H ATOM 1142 HG21 VAL A 75 -0.441 -2.135 24.807 1.00 18.69 H ATOM 1143 HG22 VAL A 75 -1.410 -1.775 26.245 1.00 18.69 H ATOM 1144 HG23 VAL A 75 -1.360 -3.414 25.619 1.00 18.69 H ATOM 1145 N LEU A 76 3.631 -3.544 27.179 1.00 15.90 N ATOM 1146 CA LEU A 76 4.598 -3.797 28.253 1.00 17.64 C ATOM 1147 C LEU A 76 4.123 -2.993 29.482 1.00 16.71 C ATOM 1148 O LEU A 76 4.096 -1.761 29.543 1.00 17.37 O ATOM 1149 CB LEU A 76 6.013 -3.392 27.836 1.00 16.96 C ATOM 1150 CG LEU A 76 7.092 -3.637 28.912 1.00 16.33 C ATOM 1151 CD1 LEU A 76 7.236 -5.116 29.273 1.00 19.46 C ATOM 1152 CD2 LEU A 76 8.439 -3.091 28.432 1.00 14.46 C ATOM 1153 H LEU A 76 3.834 -2.783 26.511 1.00 15.90 H ATOM 1154 HA LEU A 76 4.571 -4.870 28.470 1.00 17.64 H ATOM 1155 HB2 LEU A 76 6.284 -3.931 26.919 1.00 16.96 H ATOM 1156 HB3 LEU A 76 6.015 -2.330 27.568 1.00 16.96 H ATOM 1157 HG LEU A 76 6.823 -3.088 29.822 1.00 16.33 H ATOM 1158 HD11 LEU A 76 7.460 -5.719 28.388 1.00 19.46 H ATOM 1159 HD12 LEU A 76 6.324 -5.507 29.733 1.00 19.46 H ATOM 1160 HD13 LEU A 76 8.048 -5.261 29.993 1.00 19.46 H ATOM 1161 HD21 LEU A 76 8.772 -3.596 27.518 1.00 14.46 H ATOM 1162 HD22 LEU A 76 9.211 -3.228 29.196 1.00 14.46 H ATOM 1163 HD23 LEU A 76 8.369 -2.019 28.222 1.00 14.46 H ATOM 1164 N THR A 77 3.629 -3.804 30.486 1.00 17.48 N ATOM 1165 CA THR A 77 2.940 -3.301 31.676 1.00 20.02 C ATOM 1166 C THR A 77 3.756 -3.566 32.941 1.00 20.05 C ATOM 1167 O THR A 77 4.700 -4.356 32.980 1.00 19.50 O ATOM 1168 CB THR A 77 1.542 -3.932 31.851 1.00 18.73 C ATOM 1169 OG1 THR A 77 1.624 -5.320 32.202 1.00 18.11 O ATOM 1170 CG2 THR A 77 0.677 -3.758 30.613 1.00 19.99 C ATOM 1171 H THR A 77 3.727 -4.826 30.429 1.00 17.48 H ATOM 1172 HA THR A 77 2.837 -2.219 31.578 1.00 20.02 H ATOM 1173 HB THR A 77 1.028 -3.445 32.687 1.00 18.73 H ATOM 1174 HG21 THR A 77 0.932 -4.490 29.844 1.00 19.99 H ATOM 1175 HG22 THR A 77 0.778 -2.757 30.193 1.00 19.99 H ATOM 1176 HG23 THR A 77 -0.377 -3.911 30.866 1.00 19.99 H ATOM 1177 HG1 THR A 77 2.262 -5.760 31.588 1.00 18.11 H ATOM 1178 N GLU A 78 3.283 -2.900 34.065 1.00 20.28 N ATOM 1179 CA GLU A 78 3.978 -3.001 35.342 1.00 21.23 C ATOM 1180 C GLU A 78 4.030 -4.424 35.923 1.00 23.65 C ATOM 1181 O GLU A 78 4.774 -4.687 36.867 1.00 24.55 O ATOM 1182 CB GLU A 78 3.447 -2.002 36.383 1.00 23.03 C ATOM 1183 CG GLU A 78 2.016 -2.269 36.859 1.00 21.66 C ATOM 1184 CD GLU A 78 1.599 -1.441 38.077 1.00 22.38 C ATOM 1185 OE1 GLU A 78 0.597 -1.868 38.724 1.00 22.34 O ATOM 1186 OE2 GLU A 78 2.302 -0.403 38.317 1.00 22.53 O1-ATOM 1187 H GLU A 78 2.460 -2.296 33.986 1.00 20.28 H

ATOM 1188 HA GLU A 78 5.024 -2.742 35.132 1.00 21.23 H ATOM 1189 HB2 GLU A 78 4.117 -2.019 37.253 1.00 23.03 H ATOM 1190 HB3 GLU A 78 3.504 -0.988 35.969 1.00 23.03 H ATOM 1191 HG2 GLU A 78 1.302 -2.070 36.052 1.00 21.66 H ATOM 1192 HG3 GLU A 78 1.916 -3.321 37.134 1.00 21.66 H ATOM 1193 N TYR A 79 3.162 -5.344 35.359 1.00 23.61 N ATOM 1194 CA TYR A 79 3.200 -6.761 35.742 1.00 25.40 C ATOM 1195 C TYR A 79 3.822 -7.678 34.659 1.00 25.93 C ATOM 1196 O TYR A 79 3.857 -8.903 34.791 1.00 26.51 O ATOM 1197 CB TYR A 79 1.804 -7.285 36.132 1.00 25.74 C ATOM 1198 CG TYR A 79 1.111 -6.432 37.173 1.00 27.48 C ATOM 1199 CD1 TYR A 79 1.666 -6.269 38.452 1.00 27.96 C ATOM 1200 CD2 TYR A 79 -0.066 -5.739 36.849 1.00 27.32 C ATOM 1201 CE1 TYR A 79 1.102 -5.375 39.362 1.00 28.58 C ATOM 1202 CE2 TYR A 79 -0.633 -4.843 37.754 1.00 28.13 C ATOM 1203 CZ TYR A 79 -0.018 -4.645 38.984 1.00 29.14 C ATOM 1204 OH TYR A 79 -0.435 -3.610 39.776 1.00 27.91 O ATOM 1205 H TYR A 79 2.493 -5.030 34.660 1.00 23.61 H ATOM 1206 HA TYR A 79 3.867 -6.863 36.607 1.00 25.40 H ATOM 1207 HB2 TYR A 79 1.183 -7.347 35.230 1.00 25.74 H ATOM 1208 HB3 TYR A 79 1.875 -8.311 36.515 1.00 25.74 H ATOM 1209 HD1 TYR A 79 2.572 -6.802 38.727 1.00 27.96 H ATOM 1210 HD2 TYR A 79 -0.527 -5.860 35.875 1.00 27.32 H ATOM 1211 HE1 TYR A 79 1.566 -5.202 40.329 1.00 28.58 H ATOM 1212 HE2 TYR A 79 -1.510 -4.263 37.483 1.00 28.13 H ATOM 1213 HH TYR A 79 -0.015 -2.779 39.335 1.00 27.91 H ATOM 1214 N GLY A 80 4.382 -7.033 33.577 1.00 25.39 N ATOM 1215 CA GLY A 80 4.963 -7.735 32.444 1.00 25.21 C ATOM 1216 C GLY A 80 4.086 -7.495 31.220 1.00 25.15 C ATOM 1217 O GLY A 80 3.580 -6.395 30.972 1.00 25.18 O ATOM 1218 H GLY A 80 4.367 -6.008 33.536 1.00 25.39 H ATOM 1219 HA2 GLY A 80 5.062 -8.803 32.653 1.00 25.21 H ATOM 1220 HA3 GLY A 80 5.951 -7.308 32.251 1.00 25.21 H ATOM 1221 N TRP A 81 3.899 -8.585 30.399 1.00 25.44 N ATOM 1222 CA TRP A 81 3.078 -8.463 29.193 1.00 24.91 C ATOM 1223 C TRP A 81 1.618 -8.739 29.584 1.00 23.62 C ATOM 1224 O TRP A 81 1.297 -9.717 30.259 1.00 22.50 O ATOM 1225 CB TRP A 81 3.535 -9.433 28.094 1.00 26.09 C ATOM 1226 CG TRP A 81 4.851 -9.019 27.494 1.00 28.28 C ATOM 1227 CD1 TRP A 81 6.104 -9.501 27.824 1.00 29.34 C ATOM 1228 CD2 TRP A 81 5.050 -8.011 26.494 1.00 29.57 C ATOM 1229 NE1 TRP A 81 7.040 -8.807 27.105 1.00 30.84 N ATOM 1230 CE2 TRP A 81 6.423 -7.902 26.273 1.00 30.00 C ATOM 1231 CE3 TRP A 81 4.186 -7.168 25.768 1.00 31.04 C ATOM 1232 CZ2 TRP A 81 6.976 -6.989 25.369 1.00 30.69 C ATOM 1233 CZ3 TRP A 81 4.725 -6.238 24.872 1.00 31.12 C ATOM 1234 CH2 TRP A 81 6.099 -6.152 24.676 1.00 29.67 C ATOM 1235 H TRP A 81 4.294 -9.489 30.637 1.00 25.44 H ATOM 1236 HA TRP A 81 3.159 -7.433 28.829 1.00 24.91 H ATOM 1237 HB2 TRP A 81 3.618 -10.452 28.493 1.00 26.09 H ATOM 1238 HB3 TRP A 81 2.781 -9.477 27.297 1.00 26.09 H ATOM 1239 HD1 TRP A 81 6.413 -10.258 28.531 1.00 29.34 H ATOM 1240 HE1 TRP A 81 8.042 -8.930 27.173 1.00 30.84 H ATOM 1241 HE3 TRP A 81 3.111 -7.212 25.912 1.00 31.04 H ATOM 1242 HZ2 TRP A 81 8.049 -6.915 25.220 1.00 30.69 H ATOM 1243 HZ3 TRP A 81 4.057 -5.580 24.325 1.00 31.12 H ATOM 1244 HH2 TRP A 81 6.495 -5.420 23.977 1.00 29.67 H ATOM 1245 N ARG A 82 0.713 -7.799 29.116 1.00 23.50 N ATOM 1246 CA ARG A 82 -0.738 -7.862 29.385 1.00 23.88 C ATOM 1247 C ARG A 82 -1.466 -7.311 28.141 1.00 22.82 C ATOM 1248 O ARG A 82 -0.863 -6.715 27.240 1.00 21.18 O ATOM 1249 CB ARG A 82 -1.110 -7.032 30.627 1.00 24.88 C ATOM 1250 CG ARG A 82 -0.829 -7.747 31.952 1.00 28.97 C ATOM 1251 CD ARG A 82 -1.189 -6.887 33.166 1.00 31.90 C ATOM 1252 NE ARG A 82 -2.631 -6.759 33.352 1.00 33.94 N ATOM 1253 CZ ARG A 82 -3.283 -5.709 33.912 1.00 36.91 C ATOM 1254 NH1 ARG A 82 -2.689 -4.561 34.306 1.00 35.56 N

ATOM 1255 NH2 ARG A 82 -4.616 -5.835 34.021 1.00 37.76 N1+ATOM 1256 H ARG A 82 1.037 -7.005 28.556 1.00 23.50 H ATOM 1257 HA ARG A 82 -1.031 -8.910 29.514 1.00 23.88 H ATOM 1258 HB2 ARG A 82 -0.549 -6.098 30.604 1.00 24.88 H ATOM 1259 HB3 ARG A 82 -2.164 -6.737 30.599 1.00 24.88 H ATOM 1260 HG2 ARG A 82 -1.384 -8.691 31.989 1.00 28.97 H ATOM 1261 HG3 ARG A 82 0.237 -7.988 32.015 1.00 28.97 H ATOM 1262 HD2 ARG A 82 -0.800 -7.375 34.063 1.00 31.90 H ATOM 1263 HD3 ARG A 82 -0.741 -5.896 33.071 1.00 31.90 H ATOM 1264 HE ARG A 82 -3.327 -7.443 32.907 1.00 33.94 H ATOM 1265 HH11 ARG A 82 -3.300 -3.724 34.616 1.00 35.56 H ATOM 1266 HH12 ARG A 82 -1.707 -4.366 34.188 1.00 35.56 H ATOM 1267 HH21 ARG A 82 -5.002 -6.687 33.579 1.00 37.76 H ATOM 1268 HH22 ARG A 82 -5.203 -5.088 34.369 1.00 37.76 H ATOM 1269 N ALA A 83 -2.833 -7.554 28.115 1.00 20.99 N ATOM 1270 CA ALA A 83 -3.642 -7.222 26.942 1.00 20.26 C ATOM 1271 C ALA A 83 -4.479 -5.951 27.169 1.00 19.77 C ATOM 1272 O ALA A 83 -5.136 -5.740 28.192 1.00 19.21 O ATOM 1273 CB ALA A 83 -4.576 -8.373 26.589 1.00 20.10 C ATOM 1274 H ALA A 83 -3.315 -7.970 28.959 1.00 20.99 H ATOM 1275 HA ALA A 83 -2.970 -7.055 26.092 1.00 20.26 H ATOM 1276 HB1 ALA A 83 -5.276 -8.583 27.406 1.00 20.10 H ATOM 1277 HB2 ALA A 83 -4.008 -9.289 26.393 1.00 20.10 H ATOM 1278 HB3 ALA A 83 -5.168 -8.138 25.698 1.00 20.10 H ATOM 1279 N ALA A 84 -4.542 -5.107 26.071 1.00 17.99 N ATOM 1280 CA ALA A 84 -5.274 -3.843 26.097 1.00 18.39 C ATOM 1281 C ALA A 84 -6.766 -3.973 26.414 1.00 17.21 C ATOM 1282 O ALA A 84 -7.438 -2.994 26.744 1.00 16.24 O ATOM 1283 CB ALA A 84 -5.133 -3.089 24.779 1.00 16.84 C ATOM 1284 H ALA A 84 -3.989 -5.317 25.226 1.00 17.99 H ATOM 1285 HA ALA A 84 -4.834 -3.248 26.906 1.00 18.39 H ATOM 1286 HB1 ALA A 84 -5.476 -3.701 23.938 1.00 16.84 H ATOM 1287 HB2 ALA A 84 -4.090 -2.811 24.597 1.00 16.84 H ATOM 1288 HB3 ALA A 84 -5.727 -2.170 24.774 1.00 16.84 H ATOM 1289 N GLY A 85 -7.306 -5.232 26.293 1.00 16.98 N ATOM 1290 CA GLY A 85 -8.653 -5.522 26.720 1.00 18.62 C ATOM 1291 C GLY A 85 -8.857 -5.469 28.235 1.00 18.48 C ATOM 1292 O GLY A 85 -9.992 -5.323 28.704 1.00 21.64 O ATOM 1293 H GLY A 85 -6.744 -5.966 25.865 1.00 16.98 H ATOM 1294 HA2 GLY A 85 -8.905 -6.529 26.376 1.00 18.62 H ATOM 1295 HA3 GLY A 85 -9.328 -4.793 26.261 1.00 18.62 H ATOM 1296 N GLU A 86 -7.742 -5.677 29.020 1.00 19.76 N ATOM 1297 CA GLU A 86 -7.813 -5.815 30.474 1.00 22.18 C ATOM 1298 C GLU A 86 -7.948 -4.465 31.206 1.00 21.30 C ATOM 1299 O GLU A 86 -8.474 -4.387 32.315 1.00 20.80 O ATOM 1300 CB GLU A 86 -6.525 -6.412 31.071 1.00 23.70 C ATOM 1301 CG GLU A 86 -6.240 -7.873 30.758 1.00 28.68 C ATOM 1302 CD GLU A 86 -4.788 -8.120 31.186 1.00 33.60 C ATOM 1303 OE1 GLU A 86 -4.503 -7.863 32.409 1.00 35.84 O ATOM 1304 OE2 GLU A 86 -4.006 -8.467 30.244 1.00 37.23 O1-ATOM 1305 H GLU A 86 -6.815 -5.753 28.577 1.00 19.76 H ATOM 1306 HA GLU A 86 -8.688 -6.425 30.724 1.00 22.18 H ATOM 1307 HB2 GLU A 86 -5.667 -5.798 30.766 1.00 23.70 H ATOM 1308 HB3 GLU A 86 -6.585 -6.313 32.162 1.00 23.70 H ATOM 1309 HG2 GLU A 86 -6.911 -8.536 31.313 1.00 28.68 H ATOM 1310 HG3 GLU A 86 -6.361 -8.079 29.689 1.00 28.68 H ATOM 1311 N LEU A 87 -7.210 -3.441 30.656 1.00 20.88 N ATOM 1312 CA LEU A 87 -6.698 -2.324 31.453 1.00 22.00 C ATOM 1313 C LEU A 87 -7.818 -1.306 31.779 1.00 21.77 C ATOM 1314 O LEU A 87 -8.701 -1.036 30.957 1.00 21.56 O ATOM 1315 CB LEU A 87 -5.536 -1.635 30.713 1.00 19.67 C ATOM 1316 CG LEU A 87 -4.427 -2.591 30.205 1.00 20.54 C ATOM 1317 CD1 LEU A 87 -3.369 -1.829 29.409 1.00 21.16 C ATOM 1318 CD2 LEU A 87 -3.749 -3.363 31.333 1.00 19.50 C ATOM 1319 H LEU A 87 -6.980 -3.505 29.668 1.00 20.88 H ATOM 1320 HA LEU A 87 -6.342 -2.758 32.392 1.00 22.00 H ATOM 1321 HB2 LEU A 87 -5.942 -1.088 29.850 1.00 19.67 H

ATOM 1322 HB3 LEU A 87 -5.099 -0.877 31.372 1.00 19.67 H ATOM 1323 HG LEU A 87 -4.870 -3.319 29.518 1.00 20.54 H ATOM 1324 HD11 LEU A 87 -2.825 -1.133 30.051 1.00 21.16 H ATOM 1325 HD12 LEU A 87 -3.823 -1.266 28.590 1.00 21.16 H ATOM 1326 HD13 LEU A 87 -2.640 -2.520 28.972 1.00 21.16 H ATOM 1327 HD21 LEU A 87 -3.244 -2.686 32.028 1.00 19.50 H ATOM 1328 HD22 LEU A 87 -2.997 -4.052 30.932 1.00 19.50 H ATOM 1329 HD23 LEU A 87 -4.469 -3.961 31.894 1.00 19.50 H ATOM 1330 N ARG A 88 -7.772 -0.760 33.055 1.00 21.68 N ATOM 1331 CA ARG A 88 -8.769 0.197 33.550 1.00 20.83 C ATOM 1332 C ARG A 88 -8.092 1.401 34.298 1.00 20.25 C ATOM 1333 O ARG A 88 -6.872 1.584 34.325 1.00 19.39 O ATOM 1334 CB ARG A 88 -9.812 -0.531 34.429 1.00 21.67 C ATOM 1335 CG ARG A 88 -10.427 -1.809 33.832 1.00 20.54 C ATOM 1336 CD ARG A 88 -11.342 -1.594 32.626 1.00 21.63 C ATOM 1337 NE ARG A 88 -11.649 -2.883 31.966 1.00 23.92 N ATOM 1338 CZ ARG A 88 -11.194 -3.297 30.754 1.00 23.95 C ATOM 1339 NH1 ARG A 88 -10.357 -2.566 29.993 1.00 23.45 N ATOM 1340 NH2 ARG A 88 -11.569 -4.514 30.301 1.00 23.84 N1+ATOM 1341 H ARG A 88 -7.007 -1.069 33.723 1.00 21.68 H ATOM 1342 HA ARG A 88 -9.281 0.634 32.688 1.00 20.83 H ATOM 1343 HB2 ARG A 88 -9.330 -0.805 35.377 1.00 21.67 H ATOM 1344 HB3 ARG A 88 -10.628 0.153 34.691 1.00 21.67 H ATOM 1345 HG2 ARG A 88 -9.635 -2.520 33.581 1.00 20.54 H ATOM 1346 HG3 ARG A 88 -11.015 -2.305 34.615 1.00 20.54 H ATOM 1347 HD2 ARG A 88 -12.297 -1.173 32.959 1.00 21.63 H ATOM 1348 HD3 ARG A 88 -10.939 -0.893 31.901 1.00 21.63 H ATOM 1349 HE ARG A 88 -12.280 -3.508 32.450 1.00 23.92 H ATOM 1350 HH11 ARG A 88 -10.044 -2.915 29.093 1.00 23.45 H ATOM 1351 HH12 ARG A 88 -9.784 -1.813 30.414 1.00 23.45 H ATOM 1352 HH21 ARG A 88 -12.174 -5.137 30.815 1.00 23.84 H ATOM 1353 HH22 ARG A 88 -11.048 -4.922 29.498 1.00 23.84 H ATOM 1354 N LYS A 89 -8.964 2.298 34.906 1.00 20.16 N ATOM 1355 CA LYS A 89 -8.500 3.513 35.606 1.00 19.87 C ATOM 1356 C LYS A 89 -7.594 3.099 36.780 1.00 19.22 C ATOM 1357 O LYS A 89 -8.038 2.562 37.794 1.00 17.59 O ATOM 1358 CB LYS A 89 -9.718 4.331 36.110 1.00 20.88 C ATOM 1359 CG LYS A 89 -9.367 5.459 37.095 1.00 21.99 C ATOM 1360 CD LYS A 89 -10.542 6.394 37.440 1.00 25.18 C ATOM 1361 CE LYS A 89 -11.016 7.352 36.345 1.00 26.96 C ATOM 1362 NZ LYS A 89 -9.897 8.184 35.879 1.00 29.50 N1+ATOM 1363 H LYS A 89 -9.963 2.144 34.865 1.00 20.16 H ATOM 1364 HA LYS A 89 -7.932 4.107 34.883 1.00 19.87 H ATOM 1365 HB2 LYS A 89 -10.243 4.737 35.237 1.00 20.88 H ATOM 1366 HB3 LYS A 89 -10.433 3.658 36.604 1.00 20.88 H ATOM 1367 HG2 LYS A 89 -8.506 6.033 36.739 1.00 21.99 H ATOM 1368 HG3 LYS A 89 -9.043 5.003 38.039 1.00 21.99 H ATOM 1369 HD2 LYS A 89 -11.396 5.788 37.768 1.00 25.18 H ATOM 1370 HD3 LYS A 89 -10.243 6.995 38.310 1.00 25.18 H ATOM 1371 HE2 LYS A 89 -11.783 8.033 36.724 1.00 26.96 H ATOM 1372 HE3 LYS A 89 -11.412 6.811 35.483 1.00 26.96 H ATOM 1373 HZ1 LYS A 89 -9.394 8.687 36.611 1.00 29.50 H ATOM 1374 HZ2 LYS A 89 -10.053 8.883 35.061 1.00 29.50 H ATOM 1375 HZ3 LYS A 89 -9.232 7.552 35.367 1.00 29.50 H ATOM 1376 N GLY A 90 -6.248 3.347 36.565 1.00 17.85 N ATOM 1377 CA GLY A 90 -5.220 3.004 37.534 1.00 19.41 C ATOM 1378 C GLY A 90 -4.118 2.060 37.035 1.00 19.29 C ATOM 1379 O GLY A 90 -3.058 1.936 37.653 1.00 19.06 O ATOM 1380 H GLY A 90 -5.940 3.778 35.684 1.00 17.85 H ATOM 1381 HA2 GLY A 90 -5.669 2.554 38.424 1.00 19.41 H ATOM 1382 HA3 GLY A 90 -4.741 3.946 37.820 1.00 19.41 H ATOM 1383 N ASP A 91 -4.427 1.328 35.904 1.00 19.42 N ATOM 1384 CA ASP A 91 -3.458 0.390 35.336 1.00 20.45 C ATOM 1385 C ASP A 91 -2.278 1.227 34.816 1.00 20.66 C ATOM 1386 O ASP A 91 -2.413 2.384 34.404 1.00 19.98 O ATOM 1387 CB ASP A 91 -3.997 -0.395 34.153 1.00 21.12 C ATOM 1388 CG ASP A 91 -4.744 -1.634 34.607 1.00 22.21 C

ATOM 1389 OD1 ASP A 91 -4.022 -2.661 34.839 1.00 21.75 O ATOM 1390 OD2 ASP A 91 -6.006 -1.529 34.569 1.00 23.87 O1-ATOM 1391 H ASP A 91 -5.347 1.448 35.463 1.00 19.42 H ATOM 1392 HA ASP A 91 -3.107 -0.264 36.143 1.00 20.45 H ATOM 1393 HB2 ASP A 91 -3.183 -0.732 33.498 1.00 21.12 H ATOM 1394 HB3 ASP A 91 -4.644 0.231 33.527 1.00 21.12 H ATOM 1395 N ARG A 92 -1.069 0.546 34.801 1.00 20.73 N ATOM 1396 CA ARG A 92 0.139 1.225 34.376 1.00 19.51 C ATOM 1397 C ARG A 92 0.891 0.443 33.301 1.00 18.73 C ATOM 1398 O ARG A 92 1.121 -0.763 33.376 1.00 17.40 O ATOM 1399 CB ARG A 92 1.102 1.502 35.524 1.00 20.94 C ATOM 1400 CG ARG A 92 0.434 2.234 36.686 1.00 23.34 C ATOM 1401 CD ARG A 92 1.463 2.908 37.579 1.00 24.90 C ATOM 1402 NE ARG A 92 2.374 1.906 38.092 1.00 24.19 N ATOM 1403 CZ ARG A 92 3.650 2.009 38.452 1.00 25.62 C ATOM 1404 NH1 ARG A 92 4.363 3.146 38.378 1.00 28.22 N ATOM 1405 NH2 ARG A 92 4.230 0.871 38.876 1.00 25.74 N1+ATOM 1406 H ARG A 92 -1.017 -0.427 35.087 1.00 20.73 H ATOM 1407 HA ARG A 92 -0.166 2.179 33.944 1.00 19.51 H ATOM 1408 HB2 ARG A 92 1.527 0.559 35.882 1.00 20.94 H ATOM 1409 HB3 ARG A 92 1.948 2.089 35.144 1.00 20.94 H ATOM 1410 HG2 ARG A 92 -0.257 2.982 36.308 1.00 23.34 H ATOM 1411 HG3 ARG A 92 -0.154 1.520 37.276 1.00 23.34 H ATOM 1412 HD2 ARG A 92 2.015 3.661 37.011 1.00 24.90 H ATOM 1413 HD3 ARG A 92 0.971 3.387 38.430 1.00 24.90 H ATOM 1414 HE ARG A 92 2.069 0.887 38.150 1.00 24.19 H ATOM 1415 HH11 ARG A 92 5.314 3.177 38.720 1.00 28.22 H ATOM 1416 HH12 ARG A 92 4.022 3.931 37.828 1.00 28.22 H ATOM 1417 HH21 ARG A 92 3.587 0.032 38.781 1.00 25.74 H ATOM 1418 HH22 ARG A 92 5.155 0.788 39.264 1.00 25.74 H ATOM 1419 N VAL A 93 1.329 1.261 32.282 1.00 16.69 N ATOM 1420 CA VAL A 93 1.909 0.786 31.041 1.00 16.83 C ATOM 1421 C VAL A 93 3.256 1.482 30.904 1.00 18.72 C ATOM 1422 O VAL A 93 3.453 2.619 31.342 1.00 20.66 O ATOM 1423 CB VAL A 93 0.995 1.069 29.831 1.00 15.69 C ATOM 1424 CG1 VAL A 93 -0.297 0.259 29.928 1.00 16.82 C ATOM 1425 CG2 VAL A 93 0.636 2.547 29.651 1.00 12.43 C ATOM 1426 H VAL A 93 1.265 2.280 32.405 1.00 16.69 H ATOM 1427 HA VAL A 93 2.078 -0.290 31.119 1.00 16.83 H ATOM 1428 HB VAL A 93 1.528 0.752 28.926 1.00 15.69 H ATOM 1429 HG11 VAL A 93 -0.903 0.566 30.786 1.00 16.82 H ATOM 1430 HG12 VAL A 93 -0.087 -0.806 30.033 1.00 16.82 H ATOM 1431 HG13 VAL A 93 -0.900 0.388 29.024 1.00 16.82 H ATOM 1432 HG21 VAL A 93 0.070 2.938 30.503 1.00 12.43 H ATOM 1433 HG22 VAL A 93 0.022 2.688 28.754 1.00 12.43 H ATOM 1434 HG23 VAL A 93 1.532 3.157 29.529 1.00 12.43 H ATOM 1435 N ALA A 94 4.191 0.779 30.179 1.00 18.14 N ATOM 1436 CA ALA A 94 5.477 1.365 29.848 1.00 19.15 C ATOM 1437 C ALA A 94 5.282 2.296 28.648 1.00 18.57 C ATOM 1438 O ALA A 94 4.897 1.900 27.545 1.00 16.49 O ATOM 1439 CB ALA A 94 6.499 0.306 29.471 1.00 17.43 C ATOM 1440 H ALA A 94 4.012 -0.182 29.849 1.00 18.14 H ATOM 1441 HA ALA A 94 5.842 1.925 30.714 1.00 19.15 H ATOM 1442 HB1 ALA A 94 6.126 -0.336 28.672 1.00 17.43 H ATOM 1443 HB2 ALA A 94 6.736 -0.339 30.319 1.00 17.43 H ATOM 1444 HB3 ALA A 94 7.425 0.764 29.114 1.00 17.43 H ATOM 1445 N VAL A 95 5.585 3.623 28.901 1.00 19.00 N ATOM 1446 CA VAL A 95 5.611 4.609 27.828 1.00 21.41 C ATOM 1447 C VAL A 95 7.037 5.163 27.703 1.00 21.94 C ATOM 1448 O VAL A 95 7.756 5.388 28.681 1.00 23.81 O ATOM 1449 CB VAL A 95 4.547 5.724 27.952 1.00 20.47 C ATOM 1450 CG1 VAL A 95 3.156 5.152 28.228 1.00 19.07 C ATOM 1451 CG2 VAL A 95 4.854 6.764 29.024 1.00 22.74 C ATOM 1452 H VAL A 95 5.832 3.925 29.855 1.00 19.00 H ATOM 1453 HA VAL A 95 5.411 4.072 26.899 1.00 21.41 H ATOM 1454 HB VAL A 95 4.512 6.255 26.992 1.00 20.47 H ATOM 1455 HG11 VAL A 95 3.076 4.795 29.259 1.00 19.07 H

ATOM 1456 HG12 VAL A 95 2.933 4.316 27.564 1.00 19.07 H ATOM 1457 HG13 VAL A 95 2.386 5.917 28.082 1.00 19.07 H ATOM 1458 HG21 VAL A 95 4.878 6.294 30.010 1.00 22.74 H ATOM 1459 HG22 VAL A 95 4.080 7.540 29.045 1.00 22.74 H ATOM 1460 HG23 VAL A 95 5.808 7.267 28.843 1.00 22.74 H ATOM 1461 N ARG A 96 7.410 5.447 26.401 1.00 22.00 N ATOM 1462 CA ARG A 96 8.691 6.055 26.123 1.00 21.33 C ATOM 1463 C ARG A 96 8.420 7.559 26.053 1.00 21.29 C ATOM 1464 O ARG A 96 7.520 8.061 25.381 1.00 19.63 O ATOM 1465 CB ARG A 96 9.350 5.584 24.827 1.00 20.57 C ATOM 1466 CG ARG A 96 10.833 5.977 24.819 1.00 20.68 C ATOM 1467 CD ARG A 96 11.480 5.837 23.452 1.00 17.96 C ATOM 1468 NE ARG A 96 12.864 6.335 23.494 1.00 21.65 N ATOM 1469 CZ ARG A 96 13.483 6.989 22.488 1.00 22.71 C ATOM 1470 NH1 ARG A 96 12.888 7.213 21.302 1.00 20.71 N ATOM 1471 NH2 ARG A 96 14.733 7.456 22.700 1.00 23.86 N1+ATOM 1472 H ARG A 96 6.755 5.283 25.618 1.00 22.00 H ATOM 1473 HA ARG A 96 9.353 5.821 26.958 1.00 21.33 H ATOM 1474 HB2 ARG A 96 9.263 4.495 24.728 1.00 20.57 H ATOM 1475 HB3 ARG A 96 8.839 6.029 23.967 1.00 20.57 H ATOM 1476 HG2 ARG A 96 10.956 7.019 25.132 1.00 20.68 H ATOM 1477 HG3 ARG A 96 11.380 5.371 25.552 1.00 20.68 H ATOM 1478 HD2 ARG A 96 11.504 4.792 23.140 1.00 17.96 H ATOM 1479 HD3 ARG A 96 10.899 6.419 22.732 1.00 17.96 H ATOM 1480 HE ARG A 96 13.345 6.394 24.416 1.00 21.65 H ATOM 1481 HH11 ARG A 96 13.362 7.714 20.563 1.00 20.71 H ATOM 1482 HH12 ARG A 96 11.934 6.934 21.103 1.00 20.71 H ATOM 1483 HH21 ARG A 96 15.197 7.265 23.586 1.00 23.86 H ATOM 1484 HH22 ARG A 96 15.252 7.943 21.981 1.00 23.86 H ATOM 1485 N ASP A 97 9.317 8.294 26.789 1.00 23.76 N ATOM 1486 CA ASP A 97 9.231 9.736 26.895 1.00 26.65 C ATOM 1487 C ASP A 97 9.751 10.389 25.596 1.00 27.92 C ATOM 1488 O ASP A 97 10.580 9.865 24.852 1.00 26.41 O ATOM 1489 CB ASP A 97 10.053 10.184 28.085 1.00 28.95 C ATOM 1490 CG ASP A 97 9.776 11.660 28.287 1.00 32.40 C ATOM 1491 OD1 ASP A 97 8.566 11.926 28.594 1.00 35.15 O ATOM 1492 OD2 ASP A 97 10.786 12.412 28.101 1.00 31.90 O1-ATOM 1493 H ASP A 97 10.084 7.811 27.288 1.00 23.76 H ATOM 1494 HA ASP A 97 8.170 9.991 27.008 1.00 26.65 H ATOM 1495 HB2 ASP A 97 11.115 9.996 27.903 1.00 28.95 H ATOM 1496 HB3 ASP A 97 9.776 9.639 28.994 1.00 28.95 H ATOM 1497 N VAL A 98 9.229 11.650 25.361 1.00 31.12 N ATOM 1498 CA VAL A 98 9.576 12.401 24.155 1.00 34.18 C ATOM 1499 C VAL A 98 10.889 13.192 24.309 1.00 36.57 C ATOM 1500 O VAL A 98 11.650 13.336 23.351 1.00 39.01 O ATOM 1501 CB VAL A 98 8.386 13.276 23.690 1.00 35.64 C ATOM 1502 CG1 VAL A 98 8.073 14.458 24.612 1.00 36.23 C ATOM 1503 CG2 VAL A 98 8.588 13.778 22.257 1.00 37.81 C ATOM 1504 H VAL A 98 8.584 12.061 26.033 1.00 31.12 H ATOM 1505 HA VAL A 98 9.770 11.654 23.373 1.00 34.18 H ATOM 1506 HB VAL A 98 7.494 12.634 23.679 1.00 35.64 H ATOM 1507 HG11 VAL A 98 8.862 15.215 24.584 1.00 36.23 H ATOM 1508 HG12 VAL A 98 7.937 14.138 25.649 1.00 36.23 H ATOM 1509 HG13 VAL A 98 7.144 14.947 24.297 1.00 36.23 H ATOM 1510 HG21 VAL A 98 9.424 14.482 22.188 1.00 37.81 H ATOM 1511 HG22 VAL A 98 7.690 14.293 21.899 1.00 37.81 H ATOM 1512 HG23 VAL A 98 8.786 12.944 21.575 1.00 37.81 H ATOM 1513 N GLU A 99 11.065 13.843 25.514 1.00 36.79 N ATOM 1514 CA GLU A 99 12.089 14.881 25.686 1.00 37.25 C ATOM 1515 C GLU A 99 13.377 14.201 26.190 1.00 35.42 C ATOM 1516 O GLU A 99 14.496 14.612 25.884 1.00 35.95 O ATOM 1517 CB GLU A 99 11.609 15.950 26.682 1.00 38.52 C ATOM 1518 CG GLU A 99 12.283 17.313 26.479 1.00 40.68 C ATOM 1519 CD GLU A 99 11.772 18.164 25.305 1.00 40.32 C ATOM 1520 OE1 GLU A 99 10.848 17.650 24.615 1.00 42.00 O ATOM 1521 OE2 GLU A 99 12.337 19.290 25.184 1.00 39.81 O1-ATOM 1522 H GLU A 99 10.496 13.577 26.320 1.00 36.79 H

ATOM 1523 HA GLU A 99 12.301 15.317 24.704 1.00 37.25 H ATOM 1524 HB2 GLU A 99 10.521 16.074 26.606 1.00 38.52 H ATOM 1525 HB3 GLU A 99 11.804 15.616 27.709 1.00 38.52 H ATOM 1526 HG2 GLU A 99 12.114 17.911 27.385 1.00 40.68 H ATOM 1527 HG3 GLU A 99 13.367 17.190 26.377 1.00 40.68 H ATOM 1528 N THR A 100 13.167 13.206 27.134 1.00 33.45 N ATOM 1529 CA THR A 100 14.276 12.498 27.777 1.00 30.76 C ATOM 1530 C THR A 100 14.694 11.258 26.965 1.00 29.54 C ATOM 1531 O THR A 100 15.826 10.779 27.038 1.00 27.64 O ATOM 1532 CB THR A 100 13.933 12.077 29.222 1.00 32.08 C ATOM 1533 OG1 THR A 100 12.729 11.308 29.267 1.00 31.07 O ATOM 1534 CG2 THR A 100 13.776 13.277 30.150 1.00 31.32 C ATOM 1535 H THR A 100 12.189 12.971 27.388 1.00 33.45 H ATOM 1536 HA THR A 100 15.149 13.164 27.789 1.00 30.76 H ATOM 1537 HB THR A 100 14.730 11.438 29.616 1.00 32.08 H ATOM 1538 HG21 THR A 100 12.940 13.914 29.843 1.00 31.32 H ATOM 1539 HG22 THR A 100 14.688 13.882 30.175 1.00 31.32 H ATOM 1540 HG23 THR A 100 13.553 12.941 31.169 1.00 31.32 H ATOM 1541 HG1 THR A 100 11.997 11.899 28.939 1.00 31.07 H ATOM 1542 N GLY A 101 13.668 10.629 26.282 1.00 27.89 N ATOM 1543 CA GLY A 101 13.891 9.443 25.478 1.00 26.56 C ATOM 1544 C GLY A 101 13.845 8.112 26.237 1.00 26.87 C ATOM 1545 O GLY A 101 14.003 7.042 25.638 1.00 23.77 O ATOM 1546 H GLY A 101 12.736 11.034 26.329 1.00 27.89 H ATOM 1547 HA2 GLY A 101 14.872 9.520 24.997 1.00 26.56 H ATOM 1548 HA3 GLY A 101 13.121 9.421 24.703 1.00 26.56 H ATOM 1549 N GLU A 102 13.595 8.241 27.585 1.00 26.91 N ATOM 1550 CA GLU A 102 13.574 7.156 28.562 1.00 28.70 C ATOM 1551 C GLU A 102 12.185 6.485 28.600 1.00 27.88 C ATOM 1552 O GLU A 102 11.199 6.956 28.033 1.00 28.73 O ATOM 1553 CB GLU A 102 13.892 7.698 29.966 1.00 30.68 C ATOM 1554 CG GLU A 102 15.310 8.245 30.111 1.00 33.46 C ATOM 1555 CD GLU A 102 15.609 8.783 31.516 1.00 35.00 C ATOM 1556 OE1 GLU A 102 14.647 8.782 32.334 1.00 33.00 O ATOM 1557 OE2 GLU A 102 16.805 9.156 31.694 1.00 36.73 O1-ATOM 1558 H GLU A 102 13.396 9.181 27.927 1.00 26.91 H ATOM 1559 HA GLU A 102 14.308 6.401 28.256 1.00 28.70 H ATOM 1560 HB2 GLU A 102 13.167 8.484 30.219 1.00 30.68 H ATOM 1561 HB3 GLU A 102 13.749 6.909 30.715 1.00 30.68 H ATOM 1562 HG2 GLU A 102 16.034 7.452 29.887 1.00 33.46 H ATOM 1563 HG3 GLU A 102 15.480 9.060 29.400 1.00 33.46 H ATOM 1564 N LEU A 404 12.145 5.329 29.360 1.00 28.74 N ATOM 1565 CA LEU A 404 10.940 4.509 29.588 1.00 28.64 C ATOM 1566 C LEU A 404 10.400 4.758 31.016 1.00 28.25 C ATOM 1567 O LEU A 404 11.084 4.532 32.017 1.00 29.23 O ATOM 1568 CB LEU A 404 11.336 3.030 29.401 1.00 29.83 C ATOM 1569 CG LEU A 404 10.190 1.997 29.443 1.00 31.36 C ATOM 1570 CD1 LEU A 404 10.672 0.683 28.815 1.00 32.23 C ATOM 1571 CD2 LEU A 404 9.699 1.697 30.861 1.00 35.13 C ATOM 1572 H LEU A 404 12.994 5.028 29.828 1.00 28.74 H ATOM 1573 HA LEU A 404 10.191 4.784 28.845 1.00 28.64 H ATOM 1574 HB2 LEU A 404 11.834 2.952 28.425 1.00 29.83 H ATOM 1575 HB3 LEU A 404 12.100 2.752 30.141 1.00 29.83 H ATOM 1576 HG LEU A 404 9.349 2.368 28.844 1.00 31.36 H ATOM 1577 HD11 LEU A 404 11.519 0.265 29.370 1.00 32.23 H ATOM 1578 HD12 LEU A 404 10.987 0.840 27.781 1.00 32.23 H ATOM 1579 HD13 LEU A 404 9.872 -0.064 28.804 1.00 32.23 H ATOM 1580 HD21 LEU A 404 10.535 1.540 31.550 1.00 35.13 H ATOM 1581 HD22 LEU A 404 9.083 0.792 30.882 1.00 35.13 H ATOM 1582 HD23 LEU A 404 9.075 2.502 31.251 1.00 35.13 H ATOM 1583 N ARG A 405 9.083 5.201 31.081 1.00 27.15 N ATOM 1584 CA ARG A 405 8.401 5.426 32.356 1.00 26.06 C ATOM 1585 C ARG A 405 7.100 4.589 32.421 1.00 23.54 C ATOM 1586 O ARG A 405 6.410 4.374 31.420 1.00 23.33 O ATOM 1587 CB ARG A 405 8.114 6.913 32.649 1.00 26.02 C ATOM 1588 CG ARG A 405 7.210 7.613 31.625 1.00 30.70 C ATOM 1589 CD ARG A 405 6.551 8.872 32.191 1.00 33.03 C

ATOM 1590 NE ARG A 405 5.602 9.492 31.235 1.00 34.59 N ATOM 1591 CZ ARG A 405 5.991 10.422 30.303 1.00 34.39 C ATOM 1592 NH1 ARG A 405 7.301 10.721 30.137 1.00 35.06 N ATOM 1593 NH2 ARG A 405 5.091 11.085 29.536 1.00 33.95 N1+ATOM 1594 H ARG A 405 8.545 5.332 30.211 1.00 27.15 H ATOM 1595 HA ARG A 405 9.052 5.057 33.158 1.00 26.06 H ATOM 1596 HB2 ARG A 405 7.648 6.980 33.640 1.00 26.02 H ATOM 1597 HB3 ARG A 405 9.063 7.461 32.709 1.00 26.02 H ATOM 1598 HG2 ARG A 405 7.784 7.857 30.723 1.00 30.70 H ATOM 1599 HG3 ARG A 405 6.418 6.935 31.314 1.00 30.70 H ATOM 1600 HD2 ARG A 405 5.974 8.625 33.089 1.00 33.03 H ATOM 1601 HD3 ARG A 405 7.288 9.616 32.509 1.00 33.03 H ATOM 1602 HE ARG A 405 4.615 9.231 31.317 1.00 34.59 H ATOM 1603 HH11 ARG A 405 7.699 11.388 29.393 1.00 35.06 H ATOM 1604 HH12 ARG A 405 8.046 10.303 30.676 1.00 35.06 H ATOM 1605 HH21 ARG A 405 4.092 10.945 29.618 1.00 33.95 H ATOM 1606 HH22 ARG A 405 5.441 11.769 28.871 1.00 33.95 H ATOM 1607 N TYR A 406 6.742 4.171 33.699 1.00 21.06 N ATOM 1608 CA TYR A 406 5.535 3.370 33.960 1.00 21.28 C ATOM 1609 C TYR A 406 4.418 4.309 34.456 1.00 22.90 C ATOM 1610 O TYR A 406 4.224 4.535 35.652 1.00 23.37 O ATOM 1611 CB TYR A 406 5.786 2.255 34.991 1.00 20.92 C ATOM 1612 CG TYR A 406 6.416 1.030 34.367 1.00 19.76 C ATOM 1613 CD1 TYR A 406 5.622 0.127 33.643 1.00 22.03 C ATOM 1614 CD2 TYR A 406 7.797 0.799 34.461 1.00 18.89 C ATOM 1615 CE1 TYR A 406 6.207 -0.972 33.012 1.00 22.54 C ATOM 1616 CE2 TYR A 406 8.377 -0.316 33.845 1.00 20.01 C ATOM 1617 CZ TYR A 406 7.576 -1.190 33.118 1.00 22.89 C ATOM 1618 OH TYR A 406 8.090 -2.276 32.470 1.00 26.83 O ATOM 1619 H TYR A 406 7.327 4.435 34.488 1.00 21.06 H ATOM 1620 HA TYR A 406 5.212 2.924 33.017 1.00 21.28 H ATOM 1621 HB2 TYR A 406 6.411 2.619 35.816 1.00 20.92 H ATOM 1622 HB3 TYR A 406 4.839 1.940 35.451 1.00 20.92 H ATOM 1623 HD1 TYR A 406 4.547 0.279 33.553 1.00 22.03 H ATOM 1624 HD2 TYR A 406 8.432 1.489 35.011 1.00 18.89 H ATOM 1625 HE1 TYR A 406 5.604 -1.650 32.418 1.00 22.54 H ATOM 1626 HE2 TYR A 406 9.449 -0.473 33.933 1.00 20.01 H ATOM 1627 HH TYR A 406 9.053 -2.306 32.600 1.00 26.83 H ATOM 1628 N SER A 407 3.697 4.889 33.420 1.00 21.32 N ATOM 1629 CA SER A 407 2.640 5.887 33.637 1.00 20.89 C ATOM 1630 C SER A 407 1.291 5.184 33.834 1.00 20.00 C ATOM 1631 O SER A 407 1.056 4.076 33.349 1.00 16.33 O ATOM 1632 CB SER A 407 2.519 6.835 32.435 1.00 21.20 C ATOM 1633 OG SER A 407 3.740 7.552 32.238 1.00 22.45 O ATOM 1634 H SER A 407 3.872 4.540 32.473 1.00 21.32 H ATOM 1635 HA SER A 407 2.894 6.452 34.541 1.00 20.89 H ATOM 1636 HB2 SER A 407 1.720 7.568 32.584 1.00 21.20 H ATOM 1637 HB3 SER A 407 2.300 6.283 31.513 1.00 21.20 H ATOM 1638 HG SER A 407 4.434 6.871 32.347 1.00 22.45 H ATOM 1639 N VAL A 408 0.343 5.934 34.518 1.00 19.24 N ATOM 1640 CA VAL A 408 -1.001 5.413 34.775 1.00 20.08 C ATOM 1641 C VAL A 408 -1.899 5.703 33.558 1.00 18.81 C ATOM 1642 O VAL A 408 -1.875 6.776 32.948 1.00 17.91 O ATOM 1643 CB VAL A 408 -1.673 5.962 36.065 1.00 21.61 C ATOM 1644 CG1 VAL A 408 -0.896 5.621 37.337 1.00 22.19 C ATOM 1645 CG2 VAL A 408 -1.926 7.468 36.035 1.00 22.81 C ATOM 1646 H VAL A 408 0.560 6.874 34.831 1.00 19.24 H ATOM 1647 HA VAL A 408 -0.906 4.332 34.869 1.00 20.08 H ATOM 1648 HB VAL A 408 -2.658 5.484 36.154 1.00 21.61 H ATOM 1649 HG11 VAL A 408 0.159 5.902 37.263 1.00 22.19 H ATOM 1650 HG12 VAL A 408 -0.965 4.553 37.549 1.00 22.19 H ATOM 1651 HG13 VAL A 408 -1.319 6.134 38.208 1.00 22.19 H ATOM 1652 HG21 VAL A 408 -0.998 8.034 35.913 1.00 22.81 H ATOM 1653 HG22 VAL A 408 -2.401 7.804 36.963 1.00 22.81 H ATOM 1654 HG23 VAL A 408 -2.611 7.725 35.224 1.00 22.81 H ATOM 1655 N ILE A 409 -2.808 4.696 33.300 1.00 18.22 N ATOM 1656 CA ILE A 409 -3.953 4.852 32.413 1.00 18.05 C

ATOM 1657 C ILE A 409 -5.027 5.459 33.322 1.00 17.79 C ATOM 1658 O ILE A 409 -5.399 4.936 34.378 1.00 16.05 O ATOM 1659 CB ILE A 409 -4.440 3.513 31.811 1.00 17.84 C ATOM 1660 CG1 ILE A 409 -3.427 3.031 30.755 1.00 17.31 C ATOM 1661 CG2 ILE A 409 -5.842 3.644 31.188 1.00 18.18 C ATOM 1662 CD1 ILE A 409 -3.687 1.616 30.273 1.00 16.62 C ATOM 1663 H ILE A 409 -2.695 3.788 33.782 1.00 18.22 H ATOM 1664 HA ILE A 409 -3.684 5.554 31.618 1.00 18.05 H ATOM 1665 HB ILE A 409 -4.504 2.763 32.610 1.00 17.84 H ATOM 1666 HG12 ILE A 409 -3.448 3.703 29.891 1.00 17.31 H ATOM 1667 HG13 ILE A 409 -2.411 3.068 31.164 1.00 17.31 H ATOM 1668 HG21 ILE A 409 -5.845 4.370 30.369 1.00 18.18 H ATOM 1669 HG22 ILE A 409 -6.585 3.958 31.927 1.00 18.18 H ATOM 1670 HG23 ILE A 409 -6.198 2.688 30.794 1.00 18.18 H ATOM 1671 HD11 ILE A 409 -4.681 1.497 29.837 1.00 16.62 H ATOM 1672 HD12 ILE A 409 -3.580 0.909 31.101 1.00 16.62 H ATOM 1673 HD13 ILE A 409 -2.965 1.352 29.497 1.00 16.62 H ATOM 1674 N ARG A 410 -5.542 6.649 32.834 1.00 18.91 N ATOM 1675 CA ARG A 410 -6.459 7.420 33.643 1.00 21.33 C ATOM 1676 C ARG A 410 -7.875 6.885 33.420 1.00 21.05 C ATOM 1677 O ARG A 410 -8.660 6.800 34.366 1.00 20.21 O ATOM 1678 CB ARG A 410 -6.377 8.916 33.313 1.00 22.40 C ATOM 1679 CG ARG A 410 -6.579 9.772 34.573 1.00 28.41 C ATOM 1680 CD ARG A 410 -6.814 11.243 34.241 1.00 30.67 C ATOM 1681 NE ARG A 410 -8.120 11.431 33.604 1.00 34.39 N ATOM 1682 CZ ARG A 410 -8.431 12.485 32.798 1.00 36.01 C ATOM 1683 NH1 ARG A 410 -7.639 13.581 32.718 1.00 38.94 N ATOM 1684 NH2 ARG A 410 -9.541 12.453 32.040 1.00 36.13 N1+ATOM 1685 H ARG A 410 -5.300 6.964 31.880 1.00 18.91 H ATOM 1686 HA ARG A 410 -6.201 7.248 34.695 1.00 21.33 H ATOM 1687 HB2 ARG A 410 -5.394 9.162 32.892 1.00 22.40 H ATOM 1688 HB3 ARG A 410 -7.116 9.182 32.547 1.00 22.40 H ATOM 1689 HG2 ARG A 410 -7.422 9.394 35.159 1.00 28.41 H ATOM 1690 HG3 ARG A 410 -5.688 9.684 35.206 1.00 28.41 H ATOM 1691 HD2 ARG A 410 -6.807 11.833 35.163 1.00 30.67 H ATOM 1692 HD3 ARG A 410 -6.024 11.599 33.572 1.00 30.67 H ATOM 1693 HE ARG A 410 -8.848 10.684 33.699 1.00 34.39 H ATOM 1694 HH11 ARG A 410 -7.882 14.359 32.120 1.00 38.94 H ATOM 1695 HH12 ARG A 410 -6.817 13.667 33.299 1.00 38.94 H ATOM 1696 HH21 ARG A 410 -10.092 11.535 31.979 1.00 36.13 H ATOM 1697 HH22 ARG A 410 -9.868 13.202 31.452 1.00 36.13 H ATOM 1698 N GLU A 411 -8.241 6.665 32.106 1.00 20.64 N ATOM 1699 CA GLU A 411 -9.589 6.301 31.685 1.00 21.34 C ATOM 1700 C GLU A 411 -9.520 5.463 30.407 1.00 19.98 C ATOM 1701 O GLU A 411 -8.672 5.643 29.533 1.00 17.31 O ATOM 1702 CB GLU A 411 -10.482 7.505 31.318 1.00 23.46 C ATOM 1703 CG GLU A 411 -11.165 8.166 32.506 1.00 28.29 C ATOM 1704 CD GLU A 411 -10.454 9.449 32.831 1.00 31.79 C ATOM 1705 OE1 GLU A 411 -9.833 9.503 33.944 1.00 32.06 O ATOM 1706 OE2 GLU A 411 -10.534 10.396 31.996 1.00 34.69 O1-ATOM 1707 H GLU A 411 -7.519 6.749 31.389 1.00 20.64 H ATOM 1708 HA GLU A 411 -10.049 5.705 32.482 1.00 21.34 H ATOM 1709 HB2 GLU A 411 -9.905 8.224 30.723 1.00 23.46 H ATOM 1710 HB3 GLU A 411 -11.291 7.162 30.658 1.00 23.46 H ATOM 1711 HG2 GLU A 411 -12.195 8.431 32.239 1.00 28.29 H ATOM 1712 HG3 GLU A 411 -11.227 7.496 33.364 1.00 28.29 H ATOM 1713 N VAL A 412 -10.593 4.595 30.312 1.00 18.26 N ATOM 1714 CA VAL A 412 -10.916 3.855 29.099 1.00 18.82 C ATOM 1715 C VAL A 412 -12.102 4.614 28.489 1.00 21.06 C ATOM 1716 O VAL A 412 -13.136 4.832 29.122 1.00 20.61 O ATOM 1717 CB VAL A 412 -11.341 2.404 29.390 1.00 20.10 C ATOM 1718 CG1 VAL A 412 -11.603 1.631 28.092 1.00 23.17 C ATOM 1719 CG2 VAL A 412 -10.285 1.678 30.216 1.00 20.77 C ATOM 1720 H VAL A 412 -11.221 4.457 31.097 1.00 18.26 H ATOM 1721 HA VAL A 412 -10.049 3.874 28.434 1.00 18.82 H ATOM 1722 HB VAL A 412 -12.272 2.401 29.972 1.00 20.10 H ATOM 1723 HG11 VAL A 412 -10.723 1.633 27.440 1.00 23.17 H

ATOM 1724 HG12 VAL A 412 -12.438 2.065 27.533 1.00 23.17 H ATOM 1725 HG13 VAL A 412 -11.862 0.589 28.305 1.00 23.17 H ATOM 1726 HG21 VAL A 412 -9.301 1.717 29.742 1.00 20.77 H ATOM 1727 HG22 VAL A 412 -10.563 0.630 30.339 1.00 20.77 H ATOM 1728 HG23 VAL A 412 -10.197 2.120 31.213 1.00 20.77 H ATOM 1729 N LEU A 413 -11.887 5.030 27.192 1.00 20.90 N ATOM 1730 CA LEU A 413 -12.892 5.764 26.430 1.00 19.81 C ATOM 1731 C LEU A 413 -13.747 4.754 25.625 1.00 20.74 C ATOM 1732 O LEU A 413 -13.272 3.688 25.214 1.00 20.82 O ATOM 1733 CB LEU A 413 -12.260 6.779 25.463 1.00 21.96 C ATOM 1734 CG LEU A 413 -11.857 8.137 26.075 1.00 23.19 C ATOM 1735 CD1 LEU A 413 -13.069 8.976 26.481 1.00 23.75 C ATOM 1736 CD2 LEU A 413 -10.893 8.004 27.248 1.00 21.51 C ATOM 1737 H LEU A 413 -10.998 4.794 26.722 1.00 20.90 H ATOM 1738 HA LEU A 413 -13.528 6.263 27.160 1.00 19.81 H ATOM 1739 HB2 LEU A 413 -11.372 6.332 24.998 1.00 21.96 H ATOM 1740 HB3 LEU A 413 -12.948 6.981 24.632 1.00 21.96 H ATOM 1741 HG LEU A 413 -11.338 8.694 25.284 1.00 23.19 H ATOM 1742 HD11 LEU A 413 -13.603 8.539 27.330 1.00 23.75 H ATOM 1743 HD12 LEU A 413 -13.772 9.077 25.648 1.00 23.75 H ATOM 1744 HD13 LEU A 413 -12.755 9.984 26.774 1.00 23.75 H ATOM 1745 HD21 LEU A 413 -11.379 7.576 28.130 1.00 21.51 H ATOM 1746 HD22 LEU A 413 -10.510 8.988 27.537 1.00 21.51 H ATOM 1747 HD23 LEU A 413 -10.040 7.372 26.982 1.00 21.51 H ATOM 1748 N PRO A 414 -15.053 5.137 25.342 1.00 20.99 N ATOM 1749 CA PRO A 414 -16.020 4.205 24.758 1.00 21.79 C ATOM 1750 C PRO A 414 -15.722 3.704 23.336 1.00 22.11 C ATOM 1751 O PRO A 414 -14.776 4.073 22.645 1.00 22.50 O ATOM 1752 CB PRO A 414 -17.350 4.981 24.747 1.00 21.77 C ATOM 1753 CG PRO A 414 -17.156 6.075 25.782 1.00 23.25 C ATOM 1754 CD PRO A 414 -15.686 6.419 25.634 1.00 20.02 C ATOM 1755 HA PRO A 414 -16.077 3.337 25.426 1.00 21.79 H ATOM 1756 HB2 PRO A 414 -17.538 5.434 23.766 1.00 21.77 H ATOM 1757 HB3 PRO A 414 -18.205 4.339 24.984 1.00 21.77 H ATOM 1758 HG2 PRO A 414 -17.810 6.936 25.621 1.00 23.25 H ATOM 1759 HG3 PRO A 414 -17.351 5.675 26.784 1.00 23.25 H ATOM 1760 HD2 PRO A 414 -15.515 7.075 24.774 1.00 20.02 H ATOM 1761 HD3 PRO A 414 -15.303 6.900 26.532 1.00 20.02 H ATOM 1762 N THR A 415 -16.663 2.771 22.927 1.00 21.55 N ATOM 1763 CA THR A 415 -16.523 1.992 21.713 1.00 20.85 C ATOM 1764 C THR A 415 -16.860 2.830 20.475 1.00 21.62 C ATOM 1765 O THR A 415 -17.773 3.653 20.431 1.00 21.71 O ATOM 1766 CB THR A 415 -17.443 0.751 21.753 1.00 21.90 C ATOM 1767 OG1 THR A 415 -18.689 1.074 22.401 1.00 21.14 O ATOM 1768 CG2 THR A 415 -16.801 -0.396 22.526 1.00 21.85 C ATOM 1769 H THR A 415 -17.512 2.589 23.460 1.00 21.55 H ATOM 1770 HA THR A 415 -15.475 1.683 21.640 1.00 20.85 H ATOM 1771 HB THR A 415 -17.674 0.410 20.737 1.00 21.90 H ATOM 1772 HG21 THR A 415 -16.597 -0.108 23.563 1.00 21.85 H ATOM 1773 HG22 THR A 415 -15.865 -0.714 22.057 1.00 21.85 H ATOM 1774 HG23 THR A 415 -17.478 -1.257 22.567 1.00 21.85 H ATOM 1775 HG1 THR A 415 -19.294 0.326 22.238 1.00 21.14 H ATOM 1776 N ARG A 416 -16.066 2.491 19.387 1.00 21.94 N ATOM 1777 CA ARG A 416 -16.341 2.937 18.029 1.00 23.95 C ATOM 1778 C ARG A 416 -15.625 1.975 17.072 1.00 24.77 C ATOM 1779 O ARG A 416 -14.759 1.182 17.453 1.00 24.62 O ATOM 1780 CB ARG A 416 -15.980 4.410 17.781 1.00 22.98 C ATOM 1781 CG ARG A 416 -14.497 4.762 17.964 1.00 25.40 C ATOM 1782 CD ARG A 416 -14.268 6.255 17.718 1.00 28.20 C ATOM 1783 NE ARG A 416 -12.855 6.653 17.845 1.00 28.62 N ATOM 1784 CZ ARG A 416 -11.911 6.473 16.881 1.00 28.24 C ATOM 1785 NH1 ARG A 416 -12.169 5.817 15.723 1.00 27.21 N ATOM 1786 NH2 ARG A 416 -10.659 6.950 17.078 1.00 28.22 N1+ATOM 1787 H ARG A 416 -15.242 1.892 19.523 1.00 21.94 H ATOM 1788 HA ARG A 416 -17.420 2.816 17.868 1.00 23.95 H ATOM 1789 HB2 ARG A 416 -16.279 4.684 16.761 1.00 22.98 H ATOM 1790 HB3 ARG A 416 -16.574 5.040 18.455 1.00 22.98 H

ATOM 1791 HG2 ARG A 416 -14.170 4.508 18.978 1.00 25.40 H ATOM 1792 HG3 ARG A 416 -13.884 4.173 17.275 1.00 25.40 H ATOM 1793 HD2 ARG A 416 -14.628 6.566 16.731 1.00 28.20 H ATOM 1794 HD3 ARG A 416 -14.827 6.844 18.455 1.00 28.20 H ATOM 1795 HE ARG A 416 -12.567 7.166 18.675 1.00 28.62 H ATOM 1796 HH11 ARG A 416 -11.459 5.709 15.007 1.00 27.21 H ATOM 1797 HH12 ARG A 416 -13.048 5.337 15.553 1.00 27.21 H ATOM 1798 HH21 ARG A 416 -10.376 7.362 17.962 1.00 28.22 H ATOM 1799 HH22 ARG A 416 -9.949 6.854 16.360 1.00 28.22 H ATOM 1800 N ARG A 417 -16.023 2.072 15.750 1.00 24.64 N ATOM 1801 CA ARG A 417 -15.416 1.231 14.726 1.00 26.55 C ATOM 1802 C ARG A 417 -14.341 2.044 13.991 1.00 26.04 C ATOM 1803 O ARG A 417 -14.352 3.274 13.923 1.00 27.30 O ATOM 1804 CB ARG A 417 -16.425 0.670 13.715 1.00 28.28 C ATOM 1805 CG ARG A 417 -17.683 0.078 14.361 1.00 32.72 C ATOM 1806 CD ARG A 417 -18.195 -1.151 13.612 1.00 36.82 C ATOM 1807 NE ARG A 417 -17.484 -2.363 14.050 1.00 40.01 N ATOM 1808 CZ ARG A 417 -16.884 -3.303 13.279 1.00 41.33 C ATOM 1809 NH1 ARG A 417 -16.633 -3.113 11.961 1.00 42.98 N ATOM 1810 NH2 ARG A 417 -16.451 -4.475 13.794 1.00 39.95 N1+ATOM 1811 H ARG A 417 -16.725 2.747 15.467 1.00 24.64 H ATOM 1812 HA ARG A 417 -14.921 0.394 15.222 1.00 26.55 H ATOM 1813 HB2 ARG A 417 -16.733 1.459 13.016 1.00 28.28 H ATOM 1814 HB3 ARG A 417 -15.917 -0.087 13.104 1.00 28.28 H ATOM 1815 HG2 ARG A 417 -17.501 -0.182 15.409 1.00 32.72 H ATOM 1816 HG3 ARG A 417 -18.465 0.848 14.357 1.00 32.72 H ATOM 1817 HD2 ARG A 417 -19.250 -1.312 13.859 1.00 36.82 H ATOM 1818 HD3 ARG A 417 -18.125 -1.019 12.529 1.00 36.82 H ATOM 1819 HE ARG A 417 -17.386 -2.491 15.110 1.00 40.01 H ATOM 1820 HH11 ARG A 417 -15.978 -3.730 11.460 1.00 42.98 H ATOM 1821 HH12 ARG A 417 -16.892 -2.260 11.493 1.00 42.98 H ATOM 1822 HH21 ARG A 417 -16.451 -4.655 14.846 1.00 39.95 H ATOM 1823 HH22 ARG A 417 -16.039 -5.203 13.231 1.00 39.95 H ATOM 1824 N ALA A 418 -13.401 1.264 13.340 1.00 25.12 N ATOM 1825 CA ALA A 418 -12.373 1.852 12.480 1.00 25.20 C ATOM 1826 C ALA A 418 -11.745 0.760 11.604 1.00 24.25 C ATOM 1827 O ALA A 418 -11.926 -0.441 11.819 1.00 23.56 O ATOM 1828 CB ALA A 418 -11.283 2.519 13.319 1.00 26.15 C ATOM 1829 H ALA A 418 -13.403 0.236 13.456 1.00 25.12 H ATOM 1830 HA ALA A 418 -12.852 2.593 11.830 1.00 25.20 H ATOM 1831 HB1 ALA A 418 -10.770 1.784 13.950 1.00 26.15 H ATOM 1832 HB2 ALA A 418 -11.697 3.288 13.979 1.00 26.15 H ATOM 1833 HB3 ALA A 418 -10.527 2.996 12.687 1.00 26.15 H ATOM 1834 N ARG A 419 -10.874 1.226 10.625 1.00 23.96 N ATOM 1835 CA ARG A 419 -9.936 0.307 9.985 1.00 23.73 C ATOM 1836 C ARG A 419 -8.926 -0.035 11.089 1.00 22.43 C ATOM 1837 O ARG A 419 -8.625 0.764 11.983 1.00 21.26 O ATOM 1838 CB ARG A 419 -9.162 0.873 8.789 1.00 24.39 C ATOM 1839 CG ARG A 419 -10.045 1.301 7.619 1.00 25.43 C ATOM 1840 CD ARG A 419 -9.229 1.540 6.344 1.00 27.19 C ATOM 1841 NE ARG A 419 -8.248 2.621 6.484 1.00 27.40 N ATOM 1842 CZ ARG A 419 -7.024 2.702 5.863 1.00 24.96 C ATOM 1843 NH1 ARG A 419 -6.452 1.625 5.230 1.00 22.86 N ATOM 1844 NH2 ARG A 419 -6.341 3.880 5.923 1.00 25.08 N1+ATOM 1845 H ARG A 419 -10.839 2.210 10.370 1.00 23.96 H ATOM 1846 HA ARG A 419 -10.473 -0.595 9.688 1.00 23.73 H ATOM 1847 HB2 ARG A 419 -8.549 1.720 9.108 1.00 24.39 H ATOM 1848 HB3 ARG A 419 -8.455 0.108 8.442 1.00 24.39 H ATOM 1849 HG2 ARG A 419 -10.789 0.521 7.413 1.00 25.43 H ATOM 1850 HG3 ARG A 419 -10.595 2.211 7.883 1.00 25.43 H ATOM 1851 HD2 ARG A 419 -8.751 0.614 6.045 1.00 27.19 H ATOM 1852 HD3 ARG A 419 -9.912 1.835 5.540 1.00 27.19 H ATOM 1853 HE ARG A 419 -8.486 3.408 7.168 1.00 27.40 H ATOM 1854 HH11 ARG A 419 -5.513 1.744 4.742 1.00 22.86 H ATOM 1855 HH12 ARG A 419 -6.737 0.612 5.435 1.00 22.86 H ATOM 1856 HH21 ARG A 419 -6.653 4.710 6.502 1.00 25.08 H ATOM 1857 HH22 ARG A 419 -5.335 3.974 5.583 1.00 25.08 H

ATOM 1858 N THR A 420 -8.380 -1.299 10.966 1.00 21.80 N ATOM 1859 CA THR A 420 -7.418 -1.784 11.935 1.00 21.81 C ATOM 1860 C THR A 420 -6.161 -2.259 11.220 1.00 22.41 C ATOM 1861 O THR A 420 -6.156 -2.810 10.119 1.00 22.65 O ATOM 1862 CB THR A 420 -7.998 -2.861 12.861 1.00 22.84 C ATOM 1863 OG1 THR A 420 -8.641 -3.915 12.137 1.00 22.38 O ATOM 1864 CG2 THR A 420 -8.995 -2.253 13.841 1.00 20.87 C ATOM 1865 H THR A 420 -8.627 -1.894 10.173 1.00 21.80 H ATOM 1866 HA THR A 420 -7.122 -0.930 12.551 1.00 21.81 H ATOM 1867 HB THR A 420 -7.190 -3.325 13.437 1.00 22.84 H ATOM 1868 HG21 THR A 420 -9.883 -1.871 13.328 1.00 20.87 H ATOM 1869 HG22 THR A 420 -8.543 -1.442 14.420 1.00 20.87 H ATOM 1870 HG23 THR A 420 -9.342 -3.015 14.541 1.00 20.87 H ATOM 1871 HG1 THR A 420 -9.263 -3.524 11.477 1.00 22.38 H ATOM 1872 N PHE A 421 -5.015 -2.009 11.947 1.00 22.82 N ATOM 1873 CA PHE A 421 -3.693 -2.196 11.389 1.00 24.08 C ATOM 1874 C PHE A 421 -2.793 -2.850 12.424 1.00 24.48 C ATOM 1875 O PHE A 421 -2.929 -2.679 13.637 1.00 22.13 O ATOM 1876 CB PHE A 421 -3.033 -0.853 11.083 1.00 22.40 C ATOM 1877 CG PHE A 421 -3.655 -0.076 9.964 1.00 23.76 C ATOM 1878 CD1 PHE A 421 -4.600 0.919 10.229 1.00 22.46 C ATOM 1879 CD2 PHE A 421 -3.247 -0.313 8.649 1.00 21.77 C ATOM 1880 CE1 PHE A 421 -5.059 1.725 9.199 1.00 21.30 C ATOM 1881 CE2 PHE A 421 -3.703 0.495 7.619 1.00 23.68 C ATOM 1882 CZ PHE A 421 -4.577 1.532 7.911 1.00 23.74 C ATOM 1883 H PHE A 421 -5.095 -1.621 12.900 1.00 22.82 H ATOM 1884 HA PHE A 421 -3.757 -2.823 10.495 1.00 24.08 H ATOM 1885 HB2 PHE A 421 -3.035 -0.226 11.984 1.00 22.40 H ATOM 1886 HB3 PHE A 421 -1.975 -1.008 10.836 1.00 22.40 H ATOM 1887 HD1 PHE A 421 -4.952 1.087 11.244 1.00 22.46 H ATOM 1888 HD2 PHE A 421 -2.543 -1.109 8.435 1.00 21.77 H ATOM 1889 HE1 PHE A 421 -5.765 2.524 9.390 1.00 21.30 H ATOM 1890 HE2 PHE A 421 -3.362 0.350 6.598 1.00 23.68 H ATOM 1891 HZ PHE A 421 -4.859 2.213 7.124 1.00 23.74 H ATOM 1892 N ASP A 422 -1.748 -3.538 11.851 1.00 25.19 N ATOM 1893 CA ASP A 422 -0.654 -4.009 12.666 1.00 25.74 C ATOM 1894 C ASP A 422 0.536 -4.253 11.747 1.00 25.19 C ATOM 1895 O ASP A 422 0.445 -4.388 10.525 1.00 23.83 O ATOM 1896 CB ASP A 422 -1.031 -5.265 13.429 1.00 28.93 C ATOM 1897 CG ASP A 422 -0.648 -5.091 14.885 1.00 32.06 C ATOM 1898 OD1 ASP A 422 0.468 -4.540 15.102 1.00 34.32 O ATOM 1899 OD2 ASP A 422 -1.523 -5.502 15.714 1.00 30.70 O1-ATOM 1900 H ASP A 422 -1.711 -3.718 10.844 1.00 25.19 H ATOM 1901 HA ASP A 422 -0.397 -3.171 13.326 1.00 25.74 H ATOM 1902 HB2 ASP A 422 -2.106 -5.458 13.363 1.00 28.93 H ATOM 1903 HB3 ASP A 422 -0.503 -6.143 13.047 1.00 28.93 H ATOM 1904 N LEU A 423 1.717 -4.305 12.451 1.00 23.93 N ATOM 1905 CA LEU A 423 3.017 -4.398 11.820 1.00 24.81 C ATOM 1906 C LEU A 423 3.552 -5.834 11.926 1.00 25.32 C ATOM 1907 O LEU A 423 3.013 -6.728 12.568 1.00 26.92 O ATOM 1908 CB LEU A 423 4.008 -3.435 12.488 1.00 23.93 C ATOM 1909 CG LEU A 423 3.579 -1.959 12.560 1.00 24.84 C ATOM 1910 CD1 LEU A 423 4.751 -1.146 13.106 1.00 23.24 C ATOM 1911 CD2 LEU A 423 3.138 -1.383 11.216 1.00 23.18 C ATOM 1912 H LEU A 423 1.656 -4.322 13.480 1.00 23.93 H ATOM 1913 HA LEU A 423 2.918 -4.161 10.757 1.00 24.81 H ATOM 1914 HB2 LEU A 423 4.206 -3.784 13.511 1.00 23.93 H ATOM 1915 HB3 LEU A 423 4.970 -3.496 11.966 1.00 23.93 H ATOM 1916 HG LEU A 423 2.743 -1.862 13.264 1.00 24.84 H ATOM 1917 HD11 LEU A 423 5.622 -1.223 12.453 1.00 23.24 H ATOM 1918 HD12 LEU A 423 5.047 -1.506 14.095 1.00 23.24 H ATOM 1919 HD13 LEU A 423 4.493 -0.089 13.186 1.00 23.24 H ATOM 1920 HD21 LEU A 423 3.912 -1.516 10.456 1.00 23.18 H ATOM 1921 HD22 LEU A 423 2.934 -0.311 11.300 1.00 23.18 H ATOM 1922 HD23 LEU A 423 2.221 -1.859 10.856 1.00 23.18 H ATOM 1923 N GLU A 424 4.742 -5.992 11.251 1.00 24.18 N ATOM 1924 CA GLU A 424 5.678 -7.083 11.479 1.00 23.04 C

ATOM 1925 C GLU A 424 7.052 -6.383 11.584 1.00 21.87 C ATOM 1926 O GLU A 424 7.716 -6.013 10.610 1.00 20.95 O ATOM 1927 CB GLU A 424 5.603 -8.048 10.304 1.00 24.69 C ATOM 1928 CG GLU A 424 6.392 -9.331 10.516 1.00 25.62 C ATOM 1929 CD GLU A 424 6.371 -10.235 9.282 1.00 28.36 C ATOM 1930 OE1 GLU A 424 5.482 -9.984 8.410 1.00 29.36 O ATOM 1931 OE2 GLU A 424 7.257 -11.137 9.281 1.00 30.15 O1-ATOM 1932 H GLU A 424 4.990 -5.325 10.508 1.00 24.18 H ATOM 1933 HA GLU A 424 5.429 -7.596 12.413 1.00 23.04 H ATOM 1934 HB2 GLU A 424 4.552 -8.296 10.109 1.00 24.69 H ATOM 1935 HB3 GLU A 424 5.975 -7.550 9.407 1.00 24.69 H ATOM 1936 HG2 GLU A 424 7.435 -9.100 10.762 1.00 25.62 H ATOM 1937 HG3 GLU A 424 5.966 -9.893 11.352 1.00 25.62 H ATOM 1938 N VAL A 425 7.397 -6.073 12.893 1.00 20.24 N ATOM 1939 CA VAL A 425 8.655 -5.412 13.215 1.00 19.96 C ATOM 1940 C VAL A 425 9.727 -6.501 13.352 1.00 18.96 C ATOM 1941 O VAL A 425 9.594 -7.507 14.050 1.00 16.66 O ATOM 1942 CB VAL A 425 8.598 -4.597 14.519 1.00 19.74 C ATOM 1943 CG1 VAL A 425 9.911 -3.836 14.720 1.00 17.40 C ATOM 1944 CG2 VAL A 425 7.408 -3.638 14.545 1.00 19.65 C ATOM 1945 H VAL A 425 6.745 -6.336 13.643 1.00 20.24 H ATOM 1946 HA VAL A 425 8.910 -4.753 12.379 1.00 19.96 H ATOM 1947 HB VAL A 425 8.484 -5.276 15.368 1.00 19.74 H ATOM 1948 HG11 VAL A 425 10.120 -3.174 13.874 1.00 17.40 H ATOM 1949 HG12 VAL A 425 10.758 -4.517 14.837 1.00 17.40 H ATOM 1950 HG13 VAL A 425 9.880 -3.235 15.628 1.00 17.40 H ATOM 1951 HG21 VAL A 425 7.400 -2.985 13.671 1.00 19.65 H ATOM 1952 HG22 VAL A 425 7.430 -3.011 15.441 1.00 19.65 H ATOM 1953 HG23 VAL A 425 6.460 -4.183 14.563 1.00 19.65 H ATOM 1954 N GLU A 426 10.911 -6.207 12.692 1.00 20.84 N ATOM 1955 CA GLU A 426 11.958 -7.217 12.600 1.00 20.21 C ATOM 1956 C GLU A 426 12.506 -7.569 14.006 1.00 20.58 C ATOM 1957 O GLU A 426 12.681 -6.760 14.917 1.00 17.80 O ATOM 1958 CB GLU A 426 13.091 -6.772 11.671 1.00 22.79 C ATOM 1959 CG GLU A 426 13.984 -7.926 11.214 1.00 26.38 C ATOM 1960 CD GLU A 426 14.986 -7.432 10.166 1.00 27.86 C ATOM 1961 OE1 GLU A 426 14.820 -7.896 9.002 1.00 28.79 O ATOM 1962 OE2 GLU A 426 15.858 -6.627 10.607 1.00 31.49 O1-ATOM 1963 H GLU A 426 11.057 -5.295 12.235 1.00 20.84 H ATOM 1964 HA GLU A 426 11.470 -8.104 12.176 1.00 20.21 H ATOM 1965 HB2 GLU A 426 12.660 -6.294 10.784 1.00 22.79 H ATOM 1966 HB3 GLU A 426 13.697 -6.009 12.172 1.00 22.79 H ATOM 1967 HG2 GLU A 426 14.547 -8.344 12.056 1.00 26.38 H ATOM 1968 HG3 GLU A 426 13.375 -8.734 10.791 1.00 26.38 H ATOM 1969 N GLU A 427 12.763 -8.921 14.145 1.00 20.11 N ATOM 1970 CA GLU A 427 13.369 -9.626 15.288 1.00 21.34 C ATOM 1971 C GLU A 427 12.476 -9.589 16.545 1.00 20.77 C ATOM 1972 O GLU A 427 12.207 -10.597 17.200 1.00 20.96 O ATOM 1973 CB GLU A 427 14.791 -9.127 15.599 1.00 20.59 C ATOM 1974 CG GLU A 427 15.608 -10.120 16.442 1.00 25.08 C ATOM 1975 CD GLU A 427 16.958 -9.598 16.943 1.00 26.91 C ATOM 1976 OE1 GLU A 427 17.071 -8.328 17.016 1.00 28.03 O ATOM 1977 OE2 GLU A 427 17.819 -10.464 17.256 1.00 28.12 O1-ATOM 1978 H GLU A 427 12.517 -9.514 13.361 1.00 20.11 H ATOM 1979 HA GLU A 427 13.419 -10.675 14.968 1.00 21.34 H ATOM 1980 HB2 GLU A 427 15.333 -8.942 14.663 1.00 20.59 H ATOM 1981 HB3 GLU A 427 14.728 -8.163 16.111 1.00 20.59 H ATOM 1982 HG2 GLU A 427 15.040 -10.408 17.335 1.00 25.08 H ATOM 1983 HG3 GLU A 427 15.778 -11.032 15.858 1.00 25.08 H ATOM 1984 N LEU A 428 12.143 -8.319 16.970 1.00 19.60 N ATOM 1985 CA LEU A 428 11.557 -8.086 18.274 1.00 19.38 C ATOM 1986 C LEU A 428 10.023 -8.026 18.240 1.00 18.39 C ATOM 1987 O LEU A 428 9.378 -8.191 19.278 1.00 18.82 O ATOM 1988 CB LEU A 428 12.178 -6.853 18.936 1.00 18.33 C ATOM 1989 CG LEU A 428 13.705 -6.954 19.167 1.00 18.10 C ATOM 1990 CD1 LEU A 428 14.224 -5.682 19.838 1.00 19.64 C ATOM 1991 CD2 LEU A 428 14.106 -8.171 20.003 1.00 20.24 C

ATOM 1992 H LEU A 428 12.340 -7.530 16.341 1.00 19.60 H ATOM 1993 HA LEU A 428 11.769 -8.961 18.901 1.00 19.38 H ATOM 1994 HB2 LEU A 428 11.969 -5.974 18.314 1.00 18.33 H ATOM 1995 HB3 LEU A 428 11.684 -6.679 19.898 1.00 18.33 H ATOM 1996 HG LEU A 428 14.207 -7.037 18.196 1.00 18.10 H ATOM 1997 HD11 LEU A 428 13.752 -5.521 20.811 1.00 19.64 H ATOM 1998 HD12 LEU A 428 14.025 -4.807 19.216 1.00 19.64 H ATOM 1999 HD13 LEU A 428 15.307 -5.735 19.992 1.00 19.64 H ATOM 2000 HD21 LEU A 428 13.544 -8.212 20.941 1.00 20.24 H ATOM 2001 HD22 LEU A 428 15.173 -8.143 20.248 1.00 20.24 H ATOM 2002 HD23 LEU A 428 13.930 -9.103 19.459 1.00 20.24 H ATOM 2003 N HIS A 429 9.422 -7.727 17.032 1.00 19.95 N ATOM 2004 CA HIS A 429 7.955 -7.722 16.846 1.00 20.56 C ATOM 2005 C HIS A 429 7.192 -6.691 17.724 1.00 19.17 C ATOM 2006 O HIS A 429 5.984 -6.770 17.960 1.00 18.50 O ATOM 2007 CB HIS A 429 7.342 -9.131 16.983 1.00 24.01 C ATOM 2008 CG HIS A 429 7.428 -9.952 15.739 1.00 28.33 C ATOM 2009 ND1 HIS A 429 6.278 -10.333 15.073 1.00 29.68 N ATOM 2010 CD2 HIS A 429 8.540 -10.453 15.096 1.00 29.62 C ATOM 2011 CE1 HIS A 429 6.697 -11.001 14.021 1.00 30.87 C ATOM 2012 NE2 HIS A 429 8.060 -11.084 13.982 1.00 30.29 N ATOM 2013 H HIS A 429 10.004 -7.583 16.203 1.00 19.95 H ATOM 2014 HA HIS A 429 7.794 -7.372 15.821 1.00 20.56 H ATOM 2015 HB2 HIS A 429 6.282 -9.058 17.240 1.00 24.01 H ATOM 2016 HB3 HIS A 429 7.809 -9.688 17.804 1.00 24.01 H ATOM 2017 HD2 HIS A 429 9.599 -10.382 15.302 1.00 29.62 H ATOM 2018 HE2 HIS A 429 8.613 -11.529 13.260 1.00 30.29 H ATOM 2019 HE1 HIS A 429 6.071 -11.437 13.253 1.00 30.87 H ATOM 2020 N THR A 430 7.948 -5.609 18.116 1.00 17.30 N ATOM 2021 CA THR A 430 7.531 -4.580 19.064 1.00 17.04 C ATOM 2022 C THR A 430 7.917 -3.174 18.566 1.00 16.72 C ATOM 2023 O THR A 430 8.854 -2.956 17.797 1.00 17.27 O ATOM 2024 CB THR A 430 8.203 -4.807 20.434 1.00 17.25 C ATOM 2025 OG1 THR A 430 9.605 -4.993 20.221 1.00 18.00 O ATOM 2026 CG2 THR A 430 7.650 -5.994 21.205 1.00 16.54 C ATOM 2027 H THR A 430 8.895 -5.537 17.767 1.00 17.30 H ATOM 2028 HA THR A 430 6.443 -4.618 19.151 1.00 17.04 H ATOM 2029 HB THR A 430 8.093 -3.917 21.063 1.00 17.25 H ATOM 2030 HG21 THR A 430 7.668 -6.913 20.617 1.00 16.54 H ATOM 2031 HG22 THR A 430 6.626 -5.800 21.517 1.00 16.54 H ATOM 2032 HG23 THR A 430 8.245 -6.185 22.105 1.00 16.54 H ATOM 2033 HG1 THR A 430 10.013 -5.379 21.036 1.00 18.00 H ATOM 2034 N LEU A 431 7.141 -2.170 19.137 1.00 15.68 N ATOM 2035 CA LEU A 431 7.255 -0.763 18.784 1.00 16.49 C ATOM 2036 C LEU A 431 6.863 0.174 19.960 1.00 16.30 C ATOM 2037 O LEU A 431 6.251 -0.224 20.955 1.00 16.22 O ATOM 2038 CB LEU A 431 6.458 -0.418 17.510 1.00 17.44 C ATOM 2039 CG LEU A 431 4.929 -0.609 17.600 1.00 20.68 C ATOM 2040 CD1 LEU A 431 4.244 0.327 16.604 1.00 24.47 C ATOM 2041 CD2 LEU A 431 4.496 -2.051 17.317 1.00 23.56 C ATOM 2042 H LEU A 431 6.430 -2.430 19.835 1.00 15.68 H ATOM 2043 HA LEU A 431 8.309 -0.583 18.559 1.00 16.49 H ATOM 2044 HB2 LEU A 431 6.668 0.630 17.259 1.00 17.44 H ATOM 2045 HB3 LEU A 431 6.842 -1.008 16.670 1.00 17.44 H ATOM 2046 HG LEU A 431 4.580 -0.328 18.598 1.00 20.68 H ATOM 2047 HD11 LEU A 431 4.626 0.177 15.592 1.00 24.47 H ATOM 2048 HD12 LEU A 431 4.429 1.370 16.875 1.00 24.47 H ATOM 2049 HD13 LEU A 431 3.160 0.172 16.589 1.00 24.47 H ATOM 2050 HD21 LEU A 431 4.877 -2.402 16.354 1.00 23.56 H ATOM 2051 HD22 LEU A 431 3.404 -2.130 17.292 1.00 23.56 H ATOM 2052 HD23 LEU A 431 4.845 -2.739 18.090 1.00 23.56 H ATOM 2053 N VAL A 432 7.201 1.506 19.753 1.00 15.85 N ATOM 2054 CA VAL A 432 6.750 2.612 20.600 1.00 16.77 C ATOM 2055 C VAL A 432 5.644 3.317 19.776 1.00 17.00 C ATOM 2056 O VAL A 432 5.903 3.964 18.755 1.00 17.01 O ATOM 2057 CB VAL A 432 7.935 3.540 20.926 1.00 16.71 C ATOM 2058 CG1 VAL A 432 7.487 4.858 21.554 1.00 17.06 C

ATOM 2059 CG2 VAL A 432 8.903 2.846 21.892 1.00 16.02 C ATOM 2060 H VAL A 432 7.775 1.745 18.949 1.00 15.85 H ATOM 2061 HA VAL A 432 6.332 2.207 21.524 1.00 16.77 H ATOM 2062 HB VAL A 432 8.481 3.772 20.003 1.00 16.71 H ATOM 2063 HG11 VAL A 432 6.983 4.678 22.505 1.00 17.06 H ATOM 2064 HG12 VAL A 432 6.808 5.417 20.905 1.00 17.06 H ATOM 2065 HG13 VAL A 432 8.353 5.499 21.747 1.00 17.06 H ATOM 2066 HG21 VAL A 432 8.413 2.627 22.845 1.00 16.02 H ATOM 2067 HG22 VAL A 432 9.767 3.485 22.100 1.00 16.02 H ATOM 2068 HG23 VAL A 432 9.277 1.904 21.484 1.00 16.02 H ATOM 2069 N ALA A 433 4.360 3.081 20.253 1.00 14.98 N ATOM 2070 CA ALA A 433 3.130 3.533 19.584 1.00 16.47 C ATOM 2071 C ALA A 433 2.332 4.425 20.545 1.00 15.55 C ATOM 2072 O ALA A 433 2.013 4.058 21.679 1.00 17.46 O ATOM 2073 CB ALA A 433 2.252 2.352 19.199 1.00 14.61 C ATOM 2074 H ALA A 433 4.252 2.572 21.147 1.00 14.98 H ATOM 2075 HA ALA A 433 3.405 4.094 18.688 1.00 16.47 H ATOM 2076 HB1 ALA A 433 1.904 1.809 20.085 1.00 14.61 H ATOM 2077 HB2 ALA A 433 2.796 1.645 18.572 1.00 14.61 H ATOM 2078 HB3 ALA A 433 1.365 2.690 18.652 1.00 14.61 H ATOM 2079 N GLU A 434 2.055 5.706 20.097 1.00 17.75 N ATOM 2080 CA GLU A 434 1.385 6.694 20.965 1.00 16.51 C ATOM 2081 C GLU A 434 2.198 6.998 22.226 1.00 17.32 C ATOM 2082 O GLU A 434 1.713 7.522 23.227 1.00 18.05 O ATOM 2083 CB GLU A 434 -0.033 6.275 21.379 1.00 18.46 C ATOM 2084 CG GLU A 434 -0.910 6.051 20.170 1.00 16.61 C ATOM 2085 CD GLU A 434 -1.210 7.377 19.542 1.00 19.37 C ATOM 2086 OE1 GLU A 434 -1.771 8.273 20.244 1.00 20.97 O ATOM 2087 OE2 GLU A 434 -0.964 7.483 18.297 1.00 17.32 O1-ATOM 2088 H GLU A 434 2.266 5.966 19.118 1.00 17.75 H ATOM 2089 HA GLU A 434 1.359 7.627 20.389 1.00 16.51 H ATOM 2090 HB2 GLU A 434 -0.010 5.358 21.976 1.00 18.46 H ATOM 2091 HB3 GLU A 434 -0.473 7.034 22.039 1.00 18.46 H ATOM 2092 HG2 GLU A 434 -0.428 5.375 19.458 1.00 16.61 H ATOM 2093 HG3 GLU A 434 -1.860 5.597 20.448 1.00 16.61 H ATOM 2094 N GLY A 435 3.535 6.675 22.111 1.00 16.06 N ATOM 2095 CA GLY A 435 4.442 6.700 23.230 1.00 16.71 C ATOM 2096 C GLY A 435 4.613 5.334 23.898 1.00 16.61 C ATOM 2097 O GLY A 435 5.604 5.112 24.597 1.00 16.71 O ATOM 2098 H GLY A 435 3.894 6.377 21.207 1.00 16.06 H ATOM 2099 HA2 GLY A 435 4.093 7.408 23.988 1.00 16.71 H ATOM 2100 HA3 GLY A 435 5.416 7.025 22.853 1.00 16.71 H ATOM 2101 N VAL A 436 3.558 4.455 23.788 1.00 16.53 N ATOM 2102 CA VAL A 436 3.394 3.266 24.627 1.00 15.54 C ATOM 2103 C VAL A 436 4.211 2.120 23.998 1.00 17.17 C ATOM 2104 O VAL A 436 4.256 1.939 22.778 1.00 15.60 O ATOM 2105 CB VAL A 436 1.905 2.870 24.777 1.00 17.30 C ATOM 2106 CG1 VAL A 436 1.728 1.810 25.866 1.00 12.81 C ATOM 2107 CG2 VAL A 436 1.003 4.068 25.105 1.00 12.44 C ATOM 2108 H VAL A 436 2.857 4.587 23.049 1.00 16.53 H ATOM 2109 HA VAL A 436 3.812 3.503 25.606 1.00 15.54 H ATOM 2110 HB VAL A 436 1.551 2.438 23.833 1.00 17.30 H ATOM 2111 HG11 VAL A 436 2.080 2.171 26.837 1.00 12.81 H ATOM 2112 HG12 VAL A 436 2.285 0.904 25.620 1.00 12.81 H ATOM 2113 HG13 VAL A 436 0.676 1.528 25.973 1.00 12.81 H ATOM 2114 HG21 VAL A 436 1.366 4.622 25.973 1.00 12.44 H ATOM 2115 HG22 VAL A 436 -0.018 3.740 25.326 1.00 12.44 H ATOM 2116 HG23 VAL A 436 0.942 4.764 24.264 1.00 12.44 H ATOM 2117 N VAL A 437 4.865 1.308 24.911 1.00 17.24 N ATOM 2118 CA VAL A 437 5.715 0.191 24.497 1.00 17.37 C ATOM 2119 C VAL A 437 4.813 -1.056 24.336 1.00 17.64 C ATOM 2120 O VAL A 437 4.231 -1.595 25.285 1.00 17.07 O ATOM 2121 CB VAL A 437 6.824 -0.056 25.534 1.00 17.40 C ATOM 2122 CG1 VAL A 437 7.690 -1.241 25.125 1.00 17.28 C ATOM 2123 CG2 VAL A 437 7.722 1.174 25.722 1.00 18.42 C ATOM 2124 H VAL A 437 4.775 1.494 25.925 1.00 17.24 H ATOM 2125 HA VAL A 437 6.168 0.450 23.534 1.00 17.37 H

ATOM 2126 HB VAL A 437 6.365 -0.287 26.499 1.00 17.40 H ATOM 2127 HG11 VAL A 437 8.107 -1.081 24.125 1.00 17.28 H ATOM 2128 HG12 VAL A 437 7.121 -2.176 25.108 1.00 17.28 H ATOM 2129 HG13 VAL A 437 8.517 -1.374 25.830 1.00 17.28 H ATOM 2130 HG21 VAL A 437 8.264 1.411 24.802 1.00 18.42 H ATOM 2131 HG22 VAL A 437 8.462 0.991 26.508 1.00 18.42 H ATOM 2132 HG23 VAL A 437 7.151 2.060 26.015 1.00 18.42 H ATOM 2133 N VAL A 438 4.663 -1.448 23.007 1.00 18.11 N ATOM 2134 CA VAL A 438 3.711 -2.483 22.589 1.00 19.07 C ATOM 2135 C VAL A 438 4.329 -3.527 21.615 1.00 21.61 C ATOM 2136 O VAL A 438 5.320 -3.276 20.926 1.00 20.92 O ATOM 2137 CB VAL A 438 2.441 -1.849 21.975 1.00 19.57 C ATOM 2138 CG1 VAL A 438 1.726 -0.912 22.951 1.00 19.65 C ATOM 2139 CG2 VAL A 438 2.720 -1.094 20.674 1.00 16.22 C ATOM 2140 H VAL A 438 5.224 -1.007 22.263 1.00 18.11 H ATOM 2141 HA VAL A 438 3.429 -3.035 23.490 1.00 19.07 H ATOM 2142 HB VAL A 438 1.753 -2.666 21.738 1.00 19.57 H ATOM 2143 HG11 VAL A 438 2.313 -0.013 23.153 1.00 19.65 H ATOM 2144 HG12 VAL A 438 1.536 -1.414 23.900 1.00 19.65 H ATOM 2145 HG13 VAL A 438 0.763 -0.585 22.546 1.00 19.65 H ATOM 2146 HG21 VAL A 438 3.420 -0.267 20.828 1.00 16.22 H ATOM 2147 HG22 VAL A 438 1.796 -0.673 20.265 1.00 16.22 H ATOM 2148 HG23 VAL A 438 3.135 -1.763 19.917 1.00 16.22 H ATOM 2149 N HIS A 439 3.619 -4.722 21.566 1.00 23.72 N ATOM 2150 CA HIS A 439 3.890 -5.866 20.664 1.00 26.73 C ATOM 2151 C HIS A 439 2.759 -5.959 19.622 1.00 27.00 C ATOM 2152 O HIS A 439 1.582 -5.773 19.943 1.00 25.39 O ATOM 2153 CB HIS A 439 3.978 -7.172 21.473 1.00 30.61 C ATOM 2154 CG HIS A 439 3.967 -8.407 20.648 1.00 35.54 C ATOM 2155 ND1 HIS A 439 2.806 -9.128 20.483 1.00 35.70 N ATOM 2156 CD2 HIS A 439 4.990 -8.975 19.925 1.00 36.20 C ATOM 2157 CE1 HIS A 439 3.106 -10.064 19.611 1.00 36.17 C ATOM 2158 NE2 HIS A 439 4.412 -9.994 19.223 1.00 37.45 N ATOM 2159 H HIS A 439 2.806 -4.825 22.197 1.00 23.72 H ATOM 2160 HA HIS A 439 4.829 -5.679 20.142 1.00 26.73 H ATOM 2161 HB2 HIS A 439 3.148 -7.225 22.186 1.00 30.61 H ATOM 2162 HB3 HIS A 439 4.886 -7.163 22.084 1.00 30.61 H ATOM 2163 HD2 HIS A 439 6.029 -8.711 19.803 1.00 36.20 H ATOM 2164 HE2 HIS A 439 4.864 -10.583 18.536 1.00 37.45 H ATOM 2165 HE1 HIS A 439 2.424 -10.800 19.207 1.00 36.17 H ATOM 2166 N ASN A 440 3.192 -6.325 18.349 1.00 27.76 N ATOM 2167 CA ASN A 440 2.285 -6.455 17.190 1.00 27.67 C ATOM 2168 C ASN A 440 1.372 -7.720 17.221 1.00 28.77 C ATOM 2169 O ASN A 440 1.868 -8.772 16.707 1.00 29.23 O ATOM 2170 CB ASN A 440 3.026 -6.250 15.846 1.00 26.50 C ATOM 2171 CG ASN A 440 4.233 -7.114 15.454 1.00 25.72 C ATOM 2172 OD1 ASN A 440 5.257 -6.643 14.947 1.00 24.77 O ATOM 2173 ND2 ASN A 440 4.064 -8.457 15.598 1.00 26.72 N ATOM 2174 OXT ASN A 440 0.223 -7.593 17.766 1.00 30.88 O1-ATOM 2175 H ASN A 440 4.186 -6.534 18.185 1.00 27.76 H ATOM 2176 HA ASN A 440 1.589 -5.611 17.286 1.00 27.67 H ATOM 2177 HB2 ASN A 440 3.378 -5.210 15.812 1.00 26.50 H ATOM 2178 HB3 ASN A 440 2.302 -6.372 15.033 1.00 26.50 H ATOM 2179 HD21 ASN A 440 4.782 -9.122 15.309 1.00 26.72 H ATOM 2180 HD22 ASN A 440 3.176 -8.825 16.009 1.00 26.72 H TER 2181 ASN A 440 HETATM 2182 C1 <0> 2 -13.264 -7.163 19.846 1.00 0.00 C HETATM 2183 N1 <0> 2 -12.633 -7.983 18.844 1.00 0.00 N HETATM 2184 C2 <0> 2 -11.308 -8.351 18.937 1.00 0.00 C HETATM 2185 O1 <0> 2 -10.559 -7.998 19.845 1.00 0.00 O HETATM 2186 C3 <0> 2 -10.756 -9.166 17.827 1.00 0.00 C HETATM 2187 C4 <0> 2 -11.543 -9.908 16.935 1.00 0.00 C HETATM 2188 C5 <0> 2 -10.938 -10.633 15.903 1.00 0.00 C HETATM 2189 C6 <0> 2 -9.553 -10.625 15.755 1.00 0.00 C HETATM 2190 C7 <0> 2 -8.788 -9.880 16.646 1.00 0.00 C HETATM 2191 C8 <0> 2 -9.366 -9.172 17.692 1.00 0.00 C HETATM 2192 O2 <0> 2 -7.402 -9.863 16.529 1.00 0.00 O

HETATM 2193 C9 <0> 2 -6.942 -8.824 15.723 1.00 0.00 C HETATM 2194 O3 <0> 2 -7.675 -8.055 15.098 1.00 0.00 O HETATM 2195 C10 <0> 2 -5.490 -8.840 15.658 1.00 0.00 C HETATM 2196 C11 <0> 2 -4.643 -8.005 14.954 1.00 0.00 C HETATM 2197 C12 <0> 2 -3.372 -8.646 14.699 1.00 0.00 C HETATM 2198 C13 <0> 2 -2.359 -8.395 13.738 1.00 0.00 C HETATM 2199 C14 <0> 2 -1.190 -9.176 13.729 1.00 0.00 C HETATM 2200 C15 <0> 2 -0.965 -10.160 14.684 1.00 0.00 C HETATM 2201 C16 <0> 2 -1.957 -10.437 15.624 1.00 0.00 C HETATM 2202 C17 <0> 2 -3.168 -9.713 15.579 1.00 0.00 C HETATM 2203 S1 <0> 2 -4.576 -10.018 16.507 1.00 0.00 S HETATM 2204 N2 <0> 2 -0.236 -9.020 12.632 1.00 0.00 N1+HETATM 2205 O4 <0> 2 -0.687 -8.579 11.559 1.00 0.00 O HETATM 2206 O5 <0> 2 0.928 -9.396 12.818 1.00 0.00 O1-HETATM 2207 H1 <0> 2 -8.733 -8.622 18.385 1.00 0.00 H HETATM 2208 H2 <0> 2 -1.814 -11.235 16.348 1.00 0.00 H HETATM 2209 H3 <0> 2 -0.049 -10.749 14.690 1.00 0.00 H HETATM 2210 H5 <0> 2 -2.525 -7.641 12.973 1.00 0.00 H HETATM 2211 H7 <0> 2 -9.083 -11.198 14.961 1.00 0.00 H HETATM 2212 H8 <0> 2 -11.552 -11.218 15.221 1.00 0.00 H HETATM 2213 H9 <0> 2 -12.623 -9.960 17.029 1.00 0.00 H HETATM 2214 H10 <0> 2 -13.198 -8.254 18.050 1.00 0.00 H HETATM 2215 H11 <0> 2 -14.346 -7.210 19.707 1.00 0.00 H HETATM 2216 H12 <0> 2 -13.000 -7.524 20.844 1.00 0.00 H HETATM 2217 H13 <0> 2 -12.919 -6.133 19.724 1.00 0.00 H CONECT 6 2196CONECT 2182 2183 2215 2216 2217CONECT 2183 2182 2184 2214CONECT 2184 2183 2185 2185 2186CONECT 2185 2184 2184CONECT 2186 2184 2187 2191 2191CONECT 2187 2186 2188 2188 2213CONECT 2188 2187 2187 2189 2212CONECT 2189 2188 2190 2190 2211CONECT 2190 2189 2189 2191 2192CONECT 2191 2186 2186 2190 2207CONECT 2192 2190 2193CONECT 2193 2192 2194 2194 2195CONECT 2194 2193 2193CONECT 2195 2193 2196 2196 2203CONECT 2196 6 2195 2195 2197CONECT 2197 2196 2198 2202 2202CONECT 2198 2197 2199 2199 2210CONECT 2199 2198 2198 2200 2204CONECT 2200 2199 2201 2201 2209CONECT 2201 2200 2200 2202 2208CONECT 2202 2197 2197 2201 2203CONECT 2203 2195 2202CONECT 2204 2199 2205 2205 2206CONECT 2205 2204 2204CONECT 2206 2204CONECT 2207 2191CONECT 2208 2201CONECT 2209 2200CONECT 2210 2198CONECT 2211 2189CONECT 2212 2188CONECT 2213 2187CONECT 2214 2183CONECT 2215 2182CONECT 2216 2182CONECT 2217 2182END