USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 397 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 MET CE :methyl 179:sc= -0.883 (180deg=-0.646) USER MOD Set 1.2: A 59 GLN : amide:sc= -0.239 K(o=-1.1,f=-2.1) USER MOD Set 2.1: A 5 THR OG1 : rot -82:sc= 2.4 USER MOD Set 2.2: A 10 SER OG : rot 136:sc= 1.34 USER MOD Single : A 1 SER N :NH3+ -141:sc= 0.229 (180deg=0.00396) USER MOD Single : A 1 SER OG : rot 48:sc= 0.115 USER MOD Single : A 3 MET CE :methyl 152:sc= 0 (180deg=-0.36) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0789 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.249 F(o=-3.7!,f=-0.25) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0213 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 171:sc= -0.0647 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -29:sc= 0.222 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0616 USER MOD Single : A 44 THR OG1 : rot 113:sc= 0.0279 USER MOD Single : A 46 ASN : amide:sc= 0.0356 K(o=0.036,f=-5.8!) USER MOD Single : A 47 TYR OH : rot 13:sc= 1.33 USER MOD Single : A 52 LYS NZ :NH3+ 167:sc= -0.0363 (180deg=-0.326) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 17.494 -0.565 1.647 1.00 0.00 N ATOM 2 CA SER A 1 18.008 0.819 1.524 1.00 0.00 C ATOM 3 C SER A 1 16.876 1.797 1.221 1.00 0.00 C ATOM 4 O SER A 1 16.245 1.712 0.162 1.00 0.00 O ATOM 5 CB SER A 1 19.065 0.845 0.419 1.00 0.00 C ATOM 6 OG SER A 1 18.687 0.029 -0.680 1.00 0.00 O ATOM 0 H1 SER A 1 17.992 -1.053 2.418 1.00 0.00 H new ATOM 0 H2 SER A 1 16.475 -0.540 1.855 1.00 0.00 H new ATOM 0 H3 SER A 1 17.653 -1.075 0.755 1.00 0.00 H new ATOM 0 HA SER A 1 18.456 1.130 2.468 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.213 1.870 0.079 1.00 0.00 H new ATOM 0 HB3 SER A 1 20.019 0.501 0.818 1.00 0.00 H new ATOM 0 HG SER A 1 17.762 0.230 -0.934 1.00 0.00 H new ATOM 12 N TRP A 2 16.619 2.708 2.171 1.00 0.00 N ATOM 13 CA TRP A 2 15.553 3.708 2.050 1.00 0.00 C ATOM 14 C TRP A 2 14.177 3.055 2.211 1.00 0.00 C ATOM 15 O TRP A 2 13.982 1.887 1.867 1.00 0.00 O ATOM 16 CB TRP A 2 15.663 4.480 0.722 1.00 0.00 C ATOM 17 CG TRP A 2 14.501 5.385 0.431 1.00 0.00 C ATOM 18 CD1 TRP A 2 13.488 5.158 -0.454 1.00 0.00 C ATOM 19 CD2 TRP A 2 14.225 6.646 1.042 1.00 0.00 C ATOM 20 NE1 TRP A 2 12.605 6.209 -0.441 1.00 0.00 N ATOM 21 CE2 TRP A 2 13.034 7.136 0.469 1.00 0.00 C ATOM 22 CE3 TRP A 2 14.871 7.415 2.010 1.00 0.00 C ATOM 23 CZ2 TRP A 2 12.477 8.358 0.837 1.00 0.00 C ATOM 24 CZ3 TRP A 2 14.314 8.624 2.382 1.00 0.00 C ATOM 25 CH2 TRP A 2 13.130 9.087 1.794 1.00 0.00 C ATOM 0 H TRP A 2 17.145 2.771 3.043 1.00 0.00 H new ATOM 0 HA TRP A 2 15.673 4.433 2.855 1.00 0.00 H new ATOM 0 HB2 TRP A 2 16.576 5.075 0.737 1.00 0.00 H new ATOM 0 HB3 TRP A 2 15.762 3.763 -0.093 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.394 4.279 -1.075 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.766 6.286 -1.016 1.00 0.00 H new ATOM 0 HE3 TRP A 2 15.790 7.072 2.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 11.564 8.717 0.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 14.800 9.222 3.139 1.00 0.00 H new ATOM 0 HH2 TRP A 2 12.724 10.039 2.102 1.00 0.00 H new ATOM 36 N MET A 3 13.234 3.813 2.760 1.00 0.00 N ATOM 37 CA MET A 3 11.876 3.322 2.996 1.00 0.00 C ATOM 38 C MET A 3 11.060 3.277 1.697 1.00 0.00 C ATOM 39 O MET A 3 10.020 3.924 1.573 1.00 0.00 O ATOM 40 CB MET A 3 11.168 4.194 4.050 1.00 0.00 C ATOM 41 CG MET A 3 11.082 5.679 3.699 1.00 0.00 C ATOM 42 SD MET A 3 10.132 6.621 4.906 1.00 0.00 S ATOM 43 CE MET A 3 10.192 8.260 4.185 1.00 0.00 C ATOM 0 H MET A 3 13.385 4.778 3.053 1.00 0.00 H new ATOM 0 HA MET A 3 11.950 2.302 3.374 1.00 0.00 H new ATOM 0 HB2 MET A 3 10.158 3.811 4.199 1.00 0.00 H new ATOM 0 HB3 MET A 3 11.692 4.089 5.000 1.00 0.00 H new ATOM 0 HG2 MET A 3 12.089 6.092 3.632 1.00 0.00 H new ATOM 0 HG3 MET A 3 10.626 5.790 2.715 1.00 0.00 H new ATOM 0 HE1 MET A 3 9.306 8.821 4.483 1.00 0.00 H new ATOM 0 HE2 MET A 3 11.085 8.779 4.534 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.221 8.179 3.098 1.00 0.00 H new ATOM 53 N SER A 4 11.537 2.512 0.727 1.00 0.00 N ATOM 54 CA SER A 4 10.870 2.384 -0.550 1.00 0.00 C ATOM 55 C SER A 4 9.943 1.175 -0.569 1.00 0.00 C ATOM 56 O SER A 4 9.878 0.405 0.392 1.00 0.00 O ATOM 57 CB SER A 4 11.923 2.248 -1.643 1.00 0.00 C ATOM 58 OG SER A 4 13.195 1.955 -1.083 1.00 0.00 O ATOM 0 H SER A 4 12.395 1.966 0.807 1.00 0.00 H new ATOM 0 HA SER A 4 10.262 3.272 -0.721 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.635 1.458 -2.336 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.978 3.172 -2.219 1.00 0.00 H new ATOM 0 HG SER A 4 13.857 1.870 -1.801 1.00 0.00 H new ATOM 64 N THR A 5 9.227 1.014 -1.673 1.00 0.00 N ATOM 65 CA THR A 5 8.298 -0.088 -1.831 1.00 0.00 C ATOM 66 C THR A 5 8.783 -1.095 -2.872 1.00 0.00 C ATOM 67 O THR A 5 9.740 -0.847 -3.607 1.00 0.00 O ATOM 68 CB THR A 5 6.940 0.456 -2.267 1.00 0.00 C ATOM 69 OG1 THR A 5 7.106 1.561 -3.140 1.00 0.00 O ATOM 70 CG2 THR A 5 6.067 0.898 -1.123 1.00 0.00 C ATOM 0 H THR A 5 9.275 1.640 -2.477 1.00 0.00 H new ATOM 0 HA THR A 5 8.221 -0.599 -0.871 1.00 0.00 H new ATOM 0 HB THR A 5 6.444 -0.376 -2.766 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.273 2.371 -2.614 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.120 1.272 -1.512 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.879 0.053 -0.461 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.569 1.690 -0.567 1.00 0.00 H new ATOM 78 N VAL A 6 8.062 -2.202 -2.958 1.00 0.00 N ATOM 79 CA VAL A 6 8.328 -3.247 -3.937 1.00 0.00 C ATOM 80 C VAL A 6 7.148 -3.269 -4.877 1.00 0.00 C ATOM 81 O VAL A 6 6.329 -2.358 -4.824 1.00 0.00 O ATOM 82 CB VAL A 6 8.470 -4.651 -3.299 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.687 -5.375 -3.847 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.520 -4.580 -1.781 1.00 0.00 C ATOM 0 H VAL A 6 7.270 -2.403 -2.347 1.00 0.00 H new ATOM 0 HA VAL A 6 9.272 -3.027 -4.436 1.00 0.00 H new ATOM 0 HB VAL A 6 7.581 -5.221 -3.569 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.765 -6.358 -3.383 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.587 -5.490 -4.926 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.584 -4.797 -3.625 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.620 -5.586 -1.373 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.374 -3.977 -1.473 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.602 -4.126 -1.408 1.00 0.00 H new ATOM 94 N GLY A 7 7.045 -4.313 -5.687 1.00 0.00 N ATOM 95 CA GLY A 7 5.912 -4.458 -6.600 1.00 0.00 C ATOM 96 C GLY A 7 5.448 -3.140 -7.192 1.00 0.00 C ATOM 97 O GLY A 7 6.255 -2.369 -7.720 1.00 0.00 O ATOM 0 H GLY A 7 7.727 -5.070 -5.733 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.190 -5.134 -7.409 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.082 -4.922 -6.067 1.00 0.00 H new ATOM 101 N GLY A 8 4.150 -2.880 -7.023 1.00 0.00 N ATOM 102 CA GLY A 8 3.506 -1.643 -7.451 1.00 0.00 C ATOM 103 C GLY A 8 4.078 -0.981 -8.691 1.00 0.00 C ATOM 104 O GLY A 8 4.461 -1.641 -9.656 1.00 0.00 O ATOM 0 H GLY A 8 3.509 -3.536 -6.577 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.451 -1.851 -7.630 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.555 -0.929 -6.629 1.00 0.00 H new ATOM 108 N ASN A 9 4.121 0.346 -8.642 1.00 0.00 N ATOM 109 CA ASN A 9 4.640 1.166 -9.737 1.00 0.00 C ATOM 110 C ASN A 9 5.141 2.500 -9.191 1.00 0.00 C ATOM 111 O ASN A 9 5.137 3.516 -9.887 1.00 0.00 O ATOM 112 CB ASN A 9 3.585 1.401 -10.845 1.00 0.00 C ATOM 113 CG ASN A 9 2.282 2.044 -10.385 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.120 2.208 -9.093 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.425 2.385 -11.201 1.00 0.00 N flip ATOM 0 H ASN A 9 3.797 0.887 -7.841 1.00 0.00 H new ATOM 0 HA ASN A 9 5.467 0.622 -10.193 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.028 2.031 -11.616 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.353 0.443 -11.310 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.585 2.242 -12.198 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.555 2.810 -10.880 1.00 0.00 H new ATOM 122 N SER A 10 5.559 2.477 -7.930 1.00 0.00 N ATOM 123 CA SER A 10 6.053 3.655 -7.241 1.00 0.00 C ATOM 124 C SER A 10 7.547 3.864 -7.469 1.00 0.00 C ATOM 125 O SER A 10 8.025 4.996 -7.490 1.00 0.00 O ATOM 126 CB SER A 10 5.789 3.489 -5.753 1.00 0.00 C ATOM 127 OG SER A 10 5.761 2.110 -5.411 1.00 0.00 O ATOM 0 H SER A 10 5.563 1.633 -7.357 1.00 0.00 H new ATOM 0 HA SER A 10 5.535 4.529 -7.636 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.564 3.998 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.840 3.956 -5.490 1.00 0.00 H new ATOM 0 HG SER A 10 6.264 1.968 -4.582 1.00 0.00 H new ATOM 133 N GLY A 11 8.283 2.769 -7.608 1.00 0.00 N ATOM 134 CA GLY A 11 9.718 2.866 -7.799 1.00 0.00 C ATOM 135 C GLY A 11 10.446 2.980 -6.476 1.00 0.00 C ATOM 136 O GLY A 11 11.038 2.011 -5.999 1.00 0.00 O ATOM 0 H GLY A 11 7.914 1.818 -7.592 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.075 1.988 -8.338 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.946 3.734 -8.417 1.00 0.00 H new ATOM 140 N GLY A 12 10.391 4.162 -5.873 1.00 0.00 N ATOM 141 CA GLY A 12 11.045 4.369 -4.596 1.00 0.00 C ATOM 142 C GLY A 12 10.193 5.160 -3.621 1.00 0.00 C ATOM 143 O GLY A 12 10.701 5.689 -2.632 1.00 0.00 O ATOM 0 H GLY A 12 9.906 4.979 -6.245 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.289 3.402 -4.157 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.987 4.893 -4.756 1.00 0.00 H new ATOM 147 N ALA A 13 8.892 5.238 -3.889 1.00 0.00 N ATOM 148 CA ALA A 13 7.986 5.968 -3.015 1.00 0.00 C ATOM 149 C ALA A 13 7.580 5.124 -1.814 1.00 0.00 C ATOM 150 O ALA A 13 7.368 3.921 -1.935 1.00 0.00 O ATOM 151 CB ALA A 13 6.753 6.410 -3.781 1.00 0.00 C ATOM 0 H ALA A 13 8.447 4.807 -4.699 1.00 0.00 H new ATOM 0 HA ALA A 13 8.513 6.850 -2.650 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.086 6.955 -3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.050 7.058 -4.605 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.237 5.535 -4.176 1.00 0.00 H new ATOM 157 N PRO A 14 7.464 5.751 -0.637 1.00 0.00 N ATOM 158 CA PRO A 14 7.073 5.061 0.581 1.00 0.00 C ATOM 159 C PRO A 14 5.557 4.941 0.699 1.00 0.00 C ATOM 160 O PRO A 14 4.817 5.620 -0.020 1.00 0.00 O ATOM 161 CB PRO A 14 7.633 5.955 1.687 1.00 0.00 C ATOM 162 CG PRO A 14 7.732 7.328 1.093 1.00 0.00 C ATOM 163 CD PRO A 14 7.702 7.185 -0.411 1.00 0.00 C ATOM 0 HA PRO A 14 7.447 4.038 0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.980 5.953 2.560 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.609 5.601 2.019 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.906 7.952 1.434 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.653 7.816 1.412 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.913 7.793 -0.852 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.642 7.508 -0.860 1.00 0.00 H new ATOM 171 N CYS A 15 5.092 4.091 1.601 1.00 0.00 N ATOM 172 CA CYS A 15 3.661 3.909 1.791 1.00 0.00 C ATOM 173 C CYS A 15 3.099 5.040 2.647 1.00 0.00 C ATOM 174 O CYS A 15 3.690 5.404 3.662 1.00 0.00 O ATOM 175 CB CYS A 15 3.356 2.578 2.488 1.00 0.00 C ATOM 176 SG CYS A 15 4.480 1.200 2.071 1.00 0.00 S ATOM 0 H CYS A 15 5.679 3.520 2.209 1.00 0.00 H new ATOM 0 HA CYS A 15 3.197 3.911 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.387 2.736 3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.337 2.282 2.239 1.00 0.00 H new ATOM 181 N VAL A 16 1.946 5.576 2.260 1.00 0.00 N ATOM 182 CA VAL A 16 1.308 6.645 3.025 1.00 0.00 C ATOM 183 C VAL A 16 0.254 6.061 3.957 1.00 0.00 C ATOM 184 O VAL A 16 -0.801 5.622 3.511 1.00 0.00 O ATOM 185 CB VAL A 16 0.658 7.704 2.104 1.00 0.00 C ATOM 186 CG1 VAL A 16 -0.016 8.806 2.910 1.00 0.00 C ATOM 187 CG2 VAL A 16 1.698 8.304 1.178 1.00 0.00 C ATOM 0 H VAL A 16 1.435 5.290 1.425 1.00 0.00 H new ATOM 0 HA VAL A 16 2.085 7.140 3.608 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.107 7.203 1.511 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.462 9.533 2.231 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.793 8.373 3.540 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.724 9.303 3.537 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.227 9.048 0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.481 8.779 1.769 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.135 7.517 0.563 1.00 0.00 H new ATOM 197 N PHE A 17 0.549 6.044 5.247 1.00 0.00 N ATOM 198 CA PHE A 17 -0.375 5.504 6.221 1.00 0.00 C ATOM 199 C PHE A 17 -0.936 6.602 7.109 1.00 0.00 C ATOM 200 O PHE A 17 -0.210 7.498 7.549 1.00 0.00 O ATOM 201 CB PHE A 17 0.308 4.459 7.084 1.00 0.00 C ATOM 202 CG PHE A 17 0.681 3.202 6.350 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.266 2.472 5.658 1.00 0.00 C ATOM 204 CD2 PHE A 17 1.984 2.748 6.369 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.090 1.310 4.996 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.349 1.593 5.711 1.00 0.00 C ATOM 207 CZ PHE A 17 1.399 0.866 5.018 1.00 0.00 C ATOM 0 H PHE A 17 1.421 6.398 5.640 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.195 5.040 5.674 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.209 4.894 7.517 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.352 4.201 7.912 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.291 2.810 5.633 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.732 3.308 6.910 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.659 0.747 4.459 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.375 1.257 5.737 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.677 -0.040 4.499 1.00 0.00 H new ATOM 217 N PRO A 18 -2.240 6.540 7.392 1.00 0.00 N ATOM 218 CA PRO A 18 -3.119 5.494 6.884 1.00 0.00 C ATOM 219 C PRO A 18 -3.723 5.849 5.534 1.00 0.00 C ATOM 220 O PRO A 18 -4.234 6.956 5.344 1.00 0.00 O ATOM 221 CB PRO A 18 -4.222 5.416 7.944 1.00 0.00 C ATOM 222 CG PRO A 18 -4.041 6.610 8.844 1.00 0.00 C ATOM 223 CD PRO A 18 -2.980 7.483 8.224 1.00 0.00 C ATOM 0 HA PRO A 18 -2.584 4.558 6.725 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.208 5.428 7.479 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.149 4.488 8.512 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.977 7.158 8.948 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.743 6.295 9.844 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.413 8.291 7.634 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.343 7.945 8.978 1.00 0.00 H new ATOM 231 N PHE A 19 -3.704 4.906 4.603 1.00 0.00 N ATOM 232 CA PHE A 19 -4.302 5.164 3.305 1.00 0.00 C ATOM 233 C PHE A 19 -5.700 4.591 3.289 1.00 0.00 C ATOM 234 O PHE A 19 -6.235 4.242 4.335 1.00 0.00 O ATOM 235 CB PHE A 19 -3.451 4.641 2.132 1.00 0.00 C ATOM 236 CG PHE A 19 -3.280 3.147 2.031 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.353 2.478 2.811 1.00 0.00 C ATOM 238 CD2 PHE A 19 -4.034 2.416 1.125 1.00 0.00 C ATOM 239 CE1 PHE A 19 -2.180 1.113 2.688 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.867 1.053 1.001 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.939 0.401 1.785 1.00 0.00 C ATOM 0 H PHE A 19 -3.292 3.980 4.718 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.349 6.243 3.158 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.898 4.996 1.203 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.461 5.092 2.202 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.758 3.029 3.524 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.762 2.922 0.508 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.450 0.604 3.300 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.462 0.497 0.291 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.807 -0.667 1.691 1.00 0.00 H new ATOM 251 N THR A 20 -6.313 4.517 2.133 1.00 0.00 N ATOM 252 CA THR A 20 -7.662 3.997 2.058 1.00 0.00 C ATOM 253 C THR A 20 -7.902 3.266 0.751 1.00 0.00 C ATOM 254 O THR A 20 -7.675 3.805 -0.334 1.00 0.00 O ATOM 255 CB THR A 20 -8.671 5.140 2.233 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.501 5.782 3.488 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.117 4.703 2.147 1.00 0.00 C ATOM 0 H THR A 20 -5.909 4.805 1.242 1.00 0.00 H new ATOM 0 HA THR A 20 -7.797 3.276 2.864 1.00 0.00 H new ATOM 0 HB THR A 20 -8.463 5.816 1.404 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.154 6.508 3.575 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.767 5.568 2.281 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.304 4.256 1.171 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.323 3.970 2.927 1.00 0.00 H new ATOM 265 N PHE A 21 -8.383 2.044 0.878 1.00 0.00 N ATOM 266 CA PHE A 21 -8.695 1.219 -0.267 1.00 0.00 C ATOM 267 C PHE A 21 -10.099 0.679 -0.078 1.00 0.00 C ATOM 268 O PHE A 21 -10.471 0.334 1.038 1.00 0.00 O ATOM 269 CB PHE A 21 -7.712 0.067 -0.384 1.00 0.00 C ATOM 270 CG PHE A 21 -7.634 -0.560 -1.748 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.169 0.052 -2.872 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.018 -1.782 -1.898 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.081 -0.557 -4.108 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.924 -2.391 -3.128 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.458 -1.782 -4.239 1.00 0.00 C ATOM 0 H PHE A 21 -8.567 1.599 1.777 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.626 1.810 -1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.720 0.425 -0.107 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.987 -0.702 0.338 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.657 1.011 -2.780 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.600 -2.273 -1.032 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.502 -0.073 -4.977 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.431 -3.347 -3.221 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.391 -2.258 -5.206 1.00 0.00 H new ATOM 285 N LEU A 22 -10.838 0.558 -1.171 1.00 0.00 N ATOM 286 CA LEU A 22 -12.185 0.041 -1.203 1.00 0.00 C ATOM 287 C LEU A 22 -13.029 0.471 0.001 1.00 0.00 C ATOM 288 O LEU A 22 -13.870 -0.286 0.488 1.00 0.00 O ATOM 289 CB LEU A 22 -12.065 -1.454 -1.316 1.00 0.00 C ATOM 290 CG LEU A 22 -11.323 -1.970 -2.557 1.00 0.00 C ATOM 291 CD1 LEU A 22 -11.189 -0.917 -3.644 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.005 -2.565 -2.150 1.00 0.00 C ATOM 0 H LEU A 22 -10.496 0.830 -2.093 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.723 0.454 -2.056 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.554 -1.827 -0.428 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -13.067 -1.882 -1.310 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.924 -2.759 -3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.656 -1.339 -4.496 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.180 -0.593 -3.960 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.634 -0.063 -3.256 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.482 -2.930 -3.034 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.399 -1.804 -1.658 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.176 -3.393 -1.462 1.00 0.00 H new ATOM 304 N GLY A 23 -12.811 1.705 0.455 1.00 0.00 N ATOM 305 CA GLY A 23 -13.570 2.236 1.573 1.00 0.00 C ATOM 306 C GLY A 23 -12.934 2.034 2.943 1.00 0.00 C ATOM 307 O GLY A 23 -13.384 2.638 3.915 1.00 0.00 O ATOM 0 H GLY A 23 -12.120 2.346 0.066 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.721 3.304 1.414 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.556 1.771 1.576 1.00 0.00 H new ATOM 311 N ASN A 24 -11.904 1.192 3.053 1.00 0.00 N ATOM 312 CA ASN A 24 -11.280 0.950 4.345 1.00 0.00 C ATOM 313 C ASN A 24 -9.929 1.631 4.458 1.00 0.00 C ATOM 314 O ASN A 24 -9.113 1.573 3.540 1.00 0.00 O ATOM 315 CB ASN A 24 -11.119 -0.548 4.563 1.00 0.00 C ATOM 316 CG ASN A 24 -12.449 -1.258 4.580 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.247 -1.083 5.501 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.708 -2.035 3.542 1.00 0.00 N ATOM 0 H ASN A 24 -11.494 0.677 2.274 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.929 1.372 5.112 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.495 -0.965 3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.601 -0.724 5.506 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.602 -2.521 3.480 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.013 -2.148 2.804 1.00 0.00 H new ATOM 325 N LYS A 25 -9.688 2.266 5.596 1.00 0.00 N ATOM 326 CA LYS A 25 -8.443 2.934 5.848 1.00 0.00 C ATOM 327 C LYS A 25 -7.390 1.909 6.238 1.00 0.00 C ATOM 328 O LYS A 25 -7.609 1.113 7.151 1.00 0.00 O ATOM 329 CB LYS A 25 -8.653 3.923 6.977 1.00 0.00 C ATOM 330 CG LYS A 25 -9.757 4.927 6.692 1.00 0.00 C ATOM 331 CD LYS A 25 -10.142 5.705 7.933 1.00 0.00 C ATOM 332 CE LYS A 25 -11.285 6.670 7.658 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.721 7.370 8.895 1.00 0.00 N ATOM 0 H LYS A 25 -10.357 2.326 6.363 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.104 3.460 4.956 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.893 3.378 7.890 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.722 4.459 7.161 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.428 5.619 5.916 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.632 4.405 6.304 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.433 5.011 8.722 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.277 6.259 8.298 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.971 7.404 6.915 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.127 6.125 7.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.501 8.020 8.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.043 6.671 9.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.924 7.910 9.288 1.00 0.00 H new ATOM 347 N TYR A 26 -6.261 1.900 5.552 1.00 0.00 N ATOM 348 CA TYR A 26 -5.228 0.944 5.855 1.00 0.00 C ATOM 349 C TYR A 26 -4.046 1.609 6.515 1.00 0.00 C ATOM 350 O TYR A 26 -3.355 2.438 5.923 1.00 0.00 O ATOM 351 CB TYR A 26 -4.803 0.207 4.602 1.00 0.00 C ATOM 352 CG TYR A 26 -5.934 -0.546 3.940 1.00 0.00 C ATOM 353 CD1 TYR A 26 -7.001 -1.043 4.680 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.928 -0.781 2.581 1.00 0.00 C ATOM 355 CE1 TYR A 26 -8.017 -1.748 4.078 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.940 -1.482 1.977 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.982 -1.966 2.728 1.00 0.00 C ATOM 358 OH TYR A 26 -8.993 -2.670 2.123 1.00 0.00 O ATOM 0 H TYR A 26 -6.043 2.541 4.789 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.635 0.218 6.559 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.387 0.921 3.892 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.007 -0.494 4.853 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.033 -0.873 5.746 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.111 -0.406 1.982 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.838 -2.127 4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.917 -1.653 0.911 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.817 -2.735 1.161 1.00 0.00 H new ATOM 368 N GLU A 27 -3.843 1.230 7.754 1.00 0.00 N ATOM 369 CA GLU A 27 -2.769 1.751 8.572 1.00 0.00 C ATOM 370 C GLU A 27 -1.523 0.896 8.425 1.00 0.00 C ATOM 371 O GLU A 27 -0.408 1.342 8.698 1.00 0.00 O ATOM 372 CB GLU A 27 -3.227 1.789 10.017 1.00 0.00 C ATOM 373 CG GLU A 27 -4.342 2.785 10.265 1.00 0.00 C ATOM 374 CD GLU A 27 -4.872 2.721 11.674 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.079 2.901 12.617 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.081 2.499 11.838 1.00 0.00 O ATOM 0 H GLU A 27 -4.426 0.542 8.231 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.518 2.760 8.245 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.565 0.795 10.310 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.378 2.038 10.654 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.976 3.792 10.063 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.156 2.595 9.565 1.00 0.00 H new ATOM 383 N SER A 28 -1.732 -0.325 7.970 1.00 0.00 N ATOM 384 CA SER A 28 -0.661 -1.264 7.738 1.00 0.00 C ATOM 385 C SER A 28 -0.764 -1.751 6.305 1.00 0.00 C ATOM 386 O SER A 28 -1.624 -1.278 5.555 1.00 0.00 O ATOM 387 CB SER A 28 -0.769 -2.434 8.712 1.00 0.00 C ATOM 388 OG SER A 28 -2.101 -2.914 8.802 1.00 0.00 O ATOM 0 H SER A 28 -2.658 -0.692 7.751 1.00 0.00 H new ATOM 0 HA SER A 28 0.305 -0.785 7.898 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.112 -3.241 8.388 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.427 -2.121 9.698 1.00 0.00 H new ATOM 0 HG SER A 28 -2.137 -3.664 9.432 1.00 0.00 H new ATOM 394 N CYS A 29 0.079 -2.692 5.908 1.00 0.00 N ATOM 395 CA CYS A 29 0.003 -3.201 4.556 1.00 0.00 C ATOM 396 C CYS A 29 -1.291 -3.974 4.379 1.00 0.00 C ATOM 397 O CYS A 29 -1.940 -4.366 5.350 1.00 0.00 O ATOM 398 CB CYS A 29 1.202 -4.077 4.211 1.00 0.00 C ATOM 399 SG CYS A 29 2.809 -3.210 4.299 1.00 0.00 S ATOM 0 H CYS A 29 0.806 -3.108 6.490 1.00 0.00 H new ATOM 0 HA CYS A 29 0.019 -2.353 3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.223 -4.929 4.890 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.070 -4.475 3.205 1.00 0.00 H new ATOM 404 N THR A 30 -1.664 -4.185 3.144 1.00 0.00 N ATOM 405 CA THR A 30 -2.889 -4.899 2.840 1.00 0.00 C ATOM 406 C THR A 30 -2.662 -5.861 1.689 1.00 0.00 C ATOM 407 O THR A 30 -1.637 -5.807 1.014 1.00 0.00 O ATOM 408 CB THR A 30 -4.004 -3.913 2.454 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.224 -4.597 2.228 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.684 -3.137 1.189 1.00 0.00 C ATOM 0 H THR A 30 -1.140 -3.874 2.326 1.00 0.00 H new ATOM 0 HA THR A 30 -3.188 -5.454 3.729 1.00 0.00 H new ATOM 0 HB THR A 30 -4.088 -3.221 3.292 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.950 -3.947 2.129 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.504 -2.456 0.963 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.767 -2.565 1.335 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.550 -3.832 0.360 1.00 0.00 H new ATOM 418 N SER A 31 -3.644 -6.695 1.439 1.00 0.00 N ATOM 419 CA SER A 31 -3.599 -7.629 0.340 1.00 0.00 C ATOM 420 C SER A 31 -4.859 -7.424 -0.491 1.00 0.00 C ATOM 421 O SER A 31 -5.304 -8.306 -1.228 1.00 0.00 O ATOM 422 CB SER A 31 -3.474 -9.060 0.867 1.00 0.00 C ATOM 423 OG SER A 31 -4.447 -9.328 1.869 1.00 0.00 O ATOM 0 H SER A 31 -4.499 -6.745 1.994 1.00 0.00 H new ATOM 0 HA SER A 31 -2.726 -7.457 -0.290 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.593 -9.765 0.044 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.475 -9.213 1.276 1.00 0.00 H new ATOM 0 HG SER A 31 -4.345 -10.250 2.186 1.00 0.00 H new ATOM 429 N ALA A 32 -5.426 -6.224 -0.334 1.00 0.00 N ATOM 430 CA ALA A 32 -6.641 -5.818 -1.025 1.00 0.00 C ATOM 431 C ALA A 32 -6.414 -5.708 -2.518 1.00 0.00 C ATOM 432 O ALA A 32 -5.369 -5.235 -2.963 1.00 0.00 O ATOM 433 CB ALA A 32 -7.136 -4.479 -0.478 1.00 0.00 C ATOM 0 H ALA A 32 -5.047 -5.505 0.283 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.397 -6.584 -0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.045 -4.185 -1.002 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.347 -4.577 0.587 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.369 -3.719 -0.628 1.00 0.00 H new ATOM 439 N GLY A 33 -7.401 -6.142 -3.283 1.00 0.00 N ATOM 440 CA GLY A 33 -7.306 -6.081 -4.725 1.00 0.00 C ATOM 441 C GLY A 33 -6.403 -7.154 -5.293 1.00 0.00 C ATOM 442 O GLY A 33 -6.260 -7.271 -6.512 1.00 0.00 O ATOM 0 H GLY A 33 -8.272 -6.538 -2.929 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.302 -6.183 -5.156 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.930 -5.101 -5.020 1.00 0.00 H new ATOM 446 N ARG A 34 -5.782 -7.931 -4.415 1.00 0.00 N ATOM 447 CA ARG A 34 -4.884 -8.980 -4.843 1.00 0.00 C ATOM 448 C ARG A 34 -5.492 -10.348 -4.589 1.00 0.00 C ATOM 449 O ARG A 34 -6.046 -10.611 -3.520 1.00 0.00 O ATOM 450 CB ARG A 34 -3.550 -8.866 -4.115 1.00 0.00 C ATOM 451 CG ARG A 34 -2.940 -7.473 -4.161 1.00 0.00 C ATOM 452 CD ARG A 34 -1.430 -7.533 -4.192 1.00 0.00 C ATOM 453 NE ARG A 34 -0.944 -8.374 -5.279 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.921 -8.011 -6.563 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.355 -6.811 -6.936 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.475 -8.865 -7.470 1.00 0.00 N ATOM 0 H ARG A 34 -5.888 -7.850 -3.404 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.718 -8.866 -5.914 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.689 -9.157 -3.074 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.847 -9.575 -4.552 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.303 -6.944 -5.042 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.265 -6.903 -3.291 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.028 -6.526 -4.304 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.062 -7.919 -3.241 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.598 -9.304 -5.042 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.710 -6.157 -6.238 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.333 -6.544 -7.920 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.153 -9.790 -7.185 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.453 -8.598 -8.454 1.00 0.00 H new ATOM 470 N SER A 35 -5.379 -11.218 -5.575 1.00 0.00 N ATOM 471 CA SER A 35 -5.912 -12.563 -5.467 1.00 0.00 C ATOM 472 C SER A 35 -4.794 -13.565 -5.182 1.00 0.00 C ATOM 473 O SER A 35 -5.040 -14.769 -5.067 1.00 0.00 O ATOM 474 CB SER A 35 -6.650 -12.935 -6.757 1.00 0.00 C ATOM 475 OG SER A 35 -7.413 -14.126 -6.602 1.00 0.00 O ATOM 0 H SER A 35 -4.921 -11.016 -6.464 1.00 0.00 H new ATOM 0 HA SER A 35 -6.616 -12.596 -4.635 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.308 -12.117 -7.049 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.929 -13.067 -7.564 1.00 0.00 H new ATOM 0 HG SER A 35 -6.985 -14.704 -5.936 1.00 0.00 H new ATOM 481 N ASP A 36 -3.564 -13.070 -5.063 1.00 0.00 N ATOM 482 CA ASP A 36 -2.420 -13.931 -4.788 1.00 0.00 C ATOM 483 C ASP A 36 -2.134 -14.025 -3.301 1.00 0.00 C ATOM 484 O ASP A 36 -2.542 -14.972 -2.628 1.00 0.00 O ATOM 485 CB ASP A 36 -1.168 -13.450 -5.541 1.00 0.00 C ATOM 486 CG ASP A 36 -1.069 -11.944 -5.697 1.00 0.00 C ATOM 487 OD1 ASP A 36 -0.986 -11.233 -4.679 1.00 0.00 O ATOM 488 OD2 ASP A 36 -1.061 -11.470 -6.847 1.00 0.00 O ATOM 0 H ASP A 36 -3.336 -12.080 -5.153 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.678 -14.928 -5.146 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.283 -13.807 -5.015 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.156 -13.907 -6.531 1.00 0.00 H new ATOM 493 N GLY A 37 -1.424 -13.040 -2.806 1.00 0.00 N ATOM 494 CA GLY A 37 -1.068 -12.991 -1.407 1.00 0.00 C ATOM 495 C GLY A 37 -0.025 -11.933 -1.119 1.00 0.00 C ATOM 496 O GLY A 37 0.218 -11.598 0.041 1.00 0.00 O ATOM 0 H GLY A 37 -1.078 -12.254 -3.357 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.960 -12.790 -0.814 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.691 -13.965 -1.096 1.00 0.00 H new ATOM 500 N LYS A 38 0.588 -11.406 -2.182 1.00 0.00 N ATOM 501 CA LYS A 38 1.607 -10.370 -2.069 1.00 0.00 C ATOM 502 C LYS A 38 1.033 -9.113 -1.440 1.00 0.00 C ATOM 503 O LYS A 38 0.389 -8.315 -2.112 1.00 0.00 O ATOM 504 CB LYS A 38 2.152 -10.042 -3.461 1.00 0.00 C ATOM 505 CG LYS A 38 2.754 -11.241 -4.163 1.00 0.00 C ATOM 506 CD LYS A 38 2.957 -11.005 -5.653 1.00 0.00 C ATOM 507 CE LYS A 38 3.687 -12.176 -6.300 1.00 0.00 C ATOM 508 NZ LYS A 38 4.104 -11.878 -7.695 1.00 0.00 N ATOM 0 H LYS A 38 0.389 -11.688 -3.142 1.00 0.00 H new ATOM 0 HA LYS A 38 2.410 -10.739 -1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.346 -9.637 -4.073 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.909 -9.262 -3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.712 -11.483 -3.703 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.105 -12.105 -4.021 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.991 -10.863 -6.137 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.527 -10.088 -5.805 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.566 -12.427 -5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.039 -13.052 -6.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.596 -12.703 -8.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.264 -11.664 -8.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.744 -11.058 -7.698 1.00 0.00 H new ATOM 522 N MET A 39 1.258 -8.936 -0.149 1.00 0.00 N ATOM 523 CA MET A 39 0.741 -7.771 0.533 1.00 0.00 C ATOM 524 C MET A 39 1.480 -6.520 0.072 1.00 0.00 C ATOM 525 O MET A 39 2.695 -6.539 -0.123 1.00 0.00 O ATOM 526 CB MET A 39 0.846 -7.936 2.045 1.00 0.00 C ATOM 527 CG MET A 39 0.283 -9.248 2.561 1.00 0.00 C ATOM 528 SD MET A 39 0.318 -9.348 4.361 1.00 0.00 S ATOM 529 CE MET A 39 2.067 -9.152 4.688 1.00 0.00 C ATOM 0 H MET A 39 1.789 -9.578 0.439 1.00 0.00 H new ATOM 0 HA MET A 39 -0.314 -7.663 0.281 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.894 -7.862 2.337 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.321 -7.112 2.528 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.744 -9.362 2.213 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.855 -10.076 2.142 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.241 -9.175 5.764 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.619 -9.964 4.214 1.00 0.00 H new ATOM 0 HE3 MET A 39 2.408 -8.198 4.286 1.00 0.00 H new ATOM 539 N TRP A 40 0.734 -5.448 -0.119 1.00 0.00 N ATOM 540 CA TRP A 40 1.293 -4.187 -0.581 1.00 0.00 C ATOM 541 C TRP A 40 0.863 -3.022 0.317 1.00 0.00 C ATOM 542 O TRP A 40 0.345 -3.222 1.414 1.00 0.00 O ATOM 543 CB TRP A 40 0.831 -3.916 -2.018 1.00 0.00 C ATOM 544 CG TRP A 40 -0.667 -3.894 -2.141 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.528 -4.951 -2.043 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.484 -2.739 -2.328 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.818 -4.519 -2.180 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.818 -3.167 -2.349 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.216 -1.387 -2.483 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.875 -2.290 -2.515 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.269 -0.515 -2.649 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.586 -0.970 -2.659 1.00 0.00 C ATOM 0 H TRP A 40 -0.273 -5.424 0.040 1.00 0.00 H new ATOM 0 HA TRP A 40 2.379 -4.266 -0.543 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.235 -2.961 -2.353 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.236 -4.683 -2.678 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.233 -5.977 -1.881 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.647 -5.113 -2.159 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.199 -1.024 -2.474 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.896 -2.643 -2.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.071 0.539 -2.774 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.391 -0.261 -2.783 1.00 0.00 H new ATOM 563 N CYS A 41 1.075 -1.810 -0.176 1.00 0.00 N ATOM 564 CA CYS A 41 0.718 -0.584 0.527 1.00 0.00 C ATOM 565 C CYS A 41 0.566 0.541 -0.487 1.00 0.00 C ATOM 566 O CYS A 41 1.225 0.529 -1.525 1.00 0.00 O ATOM 567 CB CYS A 41 1.803 -0.210 1.538 1.00 0.00 C ATOM 568 SG CYS A 41 3.438 0.034 0.773 1.00 0.00 S ATOM 0 H CYS A 41 1.505 -1.648 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.219 -0.740 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.510 0.704 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.875 -0.994 2.292 1.00 0.00 H new ATOM 573 N ALA A 42 -0.290 1.510 -0.209 1.00 0.00 N ATOM 574 CA ALA A 42 -0.468 2.615 -1.140 1.00 0.00 C ATOM 575 C ALA A 42 0.572 3.677 -0.899 1.00 0.00 C ATOM 576 O ALA A 42 1.014 3.881 0.232 1.00 0.00 O ATOM 577 CB ALA A 42 -1.852 3.219 -1.033 1.00 0.00 C ATOM 0 H ALA A 42 -0.862 1.557 0.634 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.351 2.215 -2.147 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.946 4.040 -1.743 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.599 2.458 -1.257 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.008 3.594 -0.022 1.00 0.00 H new ATOM 583 N THR A 43 0.963 4.350 -1.957 1.00 0.00 N ATOM 584 CA THR A 43 1.952 5.396 -1.853 1.00 0.00 C ATOM 585 C THR A 43 1.271 6.754 -1.912 1.00 0.00 C ATOM 586 O THR A 43 1.915 7.801 -2.010 1.00 0.00 O ATOM 587 CB THR A 43 3.006 5.215 -2.943 1.00 0.00 C ATOM 588 OG1 THR A 43 2.454 5.406 -4.236 1.00 0.00 O ATOM 589 CG2 THR A 43 3.613 3.828 -2.908 1.00 0.00 C ATOM 0 H THR A 43 0.610 4.191 -2.901 1.00 0.00 H new ATOM 0 HA THR A 43 2.467 5.338 -0.894 1.00 0.00 H new ATOM 0 HB THR A 43 3.773 5.964 -2.746 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.154 5.285 -4.912 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.358 3.737 -3.698 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.087 3.663 -1.941 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.831 3.084 -3.060 1.00 0.00 H new ATOM 597 N THR A 44 -0.049 6.711 -1.812 1.00 0.00 N ATOM 598 CA THR A 44 -0.878 7.898 -1.807 1.00 0.00 C ATOM 599 C THR A 44 -1.855 7.814 -0.635 1.00 0.00 C ATOM 600 O THR A 44 -2.236 6.711 -0.230 1.00 0.00 O ATOM 601 CB THR A 44 -1.638 8.018 -3.132 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.354 6.826 -3.410 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.740 8.289 -4.317 1.00 0.00 C ATOM 0 H THR A 44 -0.576 5.841 -1.731 1.00 0.00 H new ATOM 0 HA THR A 44 -0.252 8.783 -1.694 1.00 0.00 H new ATOM 0 HB THR A 44 -2.309 8.866 -3.000 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.317 7.004 -3.363 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.344 8.362 -5.222 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.205 9.226 -4.161 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.023 7.475 -4.424 1.00 0.00 H new ATOM 611 N ALA A 45 -2.246 8.963 -0.083 1.00 0.00 N ATOM 612 CA ALA A 45 -3.172 8.991 1.050 1.00 0.00 C ATOM 613 C ALA A 45 -4.477 8.285 0.707 1.00 0.00 C ATOM 614 O ALA A 45 -5.000 7.499 1.494 1.00 0.00 O ATOM 615 CB ALA A 45 -3.439 10.419 1.483 1.00 0.00 C ATOM 0 H ALA A 45 -1.938 9.882 -0.400 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.707 8.458 1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.130 10.420 2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.502 10.890 1.780 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.878 10.975 0.654 1.00 0.00 H new ATOM 621 N ASN A 46 -4.985 8.544 -0.483 1.00 0.00 N ATOM 622 CA ASN A 46 -6.203 7.902 -0.936 1.00 0.00 C ATOM 623 C ASN A 46 -5.861 7.069 -2.157 1.00 0.00 C ATOM 624 O ASN A 46 -5.537 7.609 -3.215 1.00 0.00 O ATOM 625 CB ASN A 46 -7.286 8.933 -1.263 1.00 0.00 C ATOM 626 CG ASN A 46 -8.623 8.298 -1.587 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.792 7.651 -2.622 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.581 8.465 -0.688 1.00 0.00 N ATOM 0 H ASN A 46 -4.573 9.194 -1.153 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.604 7.267 -0.146 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.406 9.609 -0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.962 9.538 -2.110 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.501 8.050 -0.840 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.399 9.008 0.156 1.00 0.00 H new ATOM 635 N TYR A 47 -5.880 5.758 -1.998 1.00 0.00 N ATOM 636 CA TYR A 47 -5.524 4.865 -3.088 1.00 0.00 C ATOM 637 C TYR A 47 -6.647 4.733 -4.106 1.00 0.00 C ATOM 638 O TYR A 47 -6.385 4.600 -5.289 1.00 0.00 O ATOM 639 CB TYR A 47 -5.134 3.487 -2.556 1.00 0.00 C ATOM 640 CG TYR A 47 -4.641 2.562 -3.646 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.333 2.634 -4.097 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.489 1.643 -4.246 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.884 1.814 -5.110 1.00 0.00 C ATOM 644 CE2 TYR A 47 -5.046 0.822 -5.265 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.743 0.911 -5.692 1.00 0.00 C ATOM 646 OH TYR A 47 -3.304 0.100 -6.710 1.00 0.00 O ATOM 0 H TYR A 47 -6.137 5.289 -1.129 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.666 5.307 -3.594 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.356 3.600 -1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.994 3.035 -2.062 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.654 3.344 -3.648 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.513 1.568 -3.911 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.860 1.880 -5.446 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.720 0.114 -5.724 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.326 0.139 -6.761 1.00 0.00 H new ATOM 656 N ASP A 48 -7.890 4.764 -3.645 1.00 0.00 N ATOM 657 CA ASP A 48 -9.043 4.641 -4.537 1.00 0.00 C ATOM 658 C ASP A 48 -8.970 5.619 -5.714 1.00 0.00 C ATOM 659 O ASP A 48 -9.407 5.304 -6.821 1.00 0.00 O ATOM 660 CB ASP A 48 -10.334 4.866 -3.756 1.00 0.00 C ATOM 661 CG ASP A 48 -10.738 3.655 -2.948 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.133 2.583 -3.148 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.677 3.766 -2.137 1.00 0.00 O ATOM 0 H ASP A 48 -8.129 4.873 -2.660 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.031 3.631 -4.947 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.208 5.719 -3.089 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.135 5.120 -4.450 1.00 0.00 H new ATOM 668 N ASP A 49 -8.429 6.803 -5.461 1.00 0.00 N ATOM 669 CA ASP A 49 -8.309 7.834 -6.484 1.00 0.00 C ATOM 670 C ASP A 49 -7.032 7.707 -7.319 1.00 0.00 C ATOM 671 O ASP A 49 -7.075 7.297 -8.479 1.00 0.00 O ATOM 672 CB ASP A 49 -8.342 9.224 -5.839 1.00 0.00 C ATOM 673 CG ASP A 49 -9.729 9.669 -5.446 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.690 8.929 -5.715 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.860 10.778 -4.895 1.00 0.00 O ATOM 0 H ASP A 49 -8.063 7.075 -4.548 1.00 0.00 H new ATOM 0 HA ASP A 49 -9.157 7.699 -7.155 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.705 9.221 -4.954 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.919 9.949 -6.534 1.00 0.00 H new ATOM 680 N ASP A 50 -5.913 8.124 -6.734 1.00 0.00 N ATOM 681 CA ASP A 50 -4.614 8.136 -7.417 1.00 0.00 C ATOM 682 C ASP A 50 -4.088 6.745 -7.767 1.00 0.00 C ATOM 683 O ASP A 50 -3.232 6.616 -8.646 1.00 0.00 O ATOM 684 CB ASP A 50 -3.589 8.875 -6.558 1.00 0.00 C ATOM 685 CG ASP A 50 -3.950 10.333 -6.367 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.984 10.618 -5.729 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.204 11.197 -6.867 1.00 0.00 O ATOM 0 H ASP A 50 -5.876 8.464 -5.773 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.768 8.652 -8.365 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.515 8.390 -5.585 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.607 8.804 -7.025 1.00 0.00 H new ATOM 692 N ARG A 51 -4.619 5.725 -7.098 1.00 0.00 N ATOM 693 CA ARG A 51 -4.248 4.334 -7.314 1.00 0.00 C ATOM 694 C ARG A 51 -2.762 4.101 -7.556 1.00 0.00 C ATOM 695 O ARG A 51 -2.374 3.451 -8.525 1.00 0.00 O ATOM 696 CB ARG A 51 -5.086 3.760 -8.430 1.00 0.00 C ATOM 697 CG ARG A 51 -6.553 3.914 -8.121 1.00 0.00 C ATOM 698 CD ARG A 51 -7.386 2.880 -8.815 1.00 0.00 C ATOM 699 NE ARG A 51 -7.563 3.186 -10.231 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.248 4.239 -10.677 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.899 5.025 -9.822 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.281 4.507 -11.976 1.00 0.00 N ATOM 0 H ARG A 51 -5.332 5.847 -6.378 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.453 3.809 -6.381 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.851 4.266 -9.367 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.846 2.706 -8.568 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.706 3.840 -7.044 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.884 4.908 -8.422 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.914 1.903 -8.711 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.361 2.816 -8.333 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.140 2.560 -10.916 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.874 4.822 -8.823 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.422 5.830 -10.166 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -7.782 3.907 -12.633 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.805 5.313 -12.317 1.00 0.00 H new ATOM 716 N LYS A 52 -1.934 4.575 -6.636 1.00 0.00 N ATOM 717 CA LYS A 52 -0.507 4.346 -6.726 1.00 0.00 C ATOM 718 C LYS A 52 -0.105 3.441 -5.584 1.00 0.00 C ATOM 719 O LYS A 52 -0.361 3.739 -4.418 1.00 0.00 O ATOM 720 CB LYS A 52 0.282 5.653 -6.731 1.00 0.00 C ATOM 721 CG LYS A 52 0.261 6.345 -8.084 1.00 0.00 C ATOM 722 CD LYS A 52 0.876 7.735 -8.035 1.00 0.00 C ATOM 723 CE LYS A 52 0.933 8.358 -9.420 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.386 8.308 -10.104 1.00 0.00 N ATOM 0 H LYS A 52 -2.228 5.118 -5.824 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.271 3.862 -7.674 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.130 6.324 -5.978 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.315 5.450 -6.447 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.803 5.737 -8.808 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.768 6.418 -8.435 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.291 8.371 -7.371 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.881 7.677 -7.618 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.261 9.394 -9.339 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.675 7.835 -10.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.368 8.927 -10.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.586 7.332 -10.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.128 8.630 -9.451 1.00 0.00 H new ATOM 738 N TRP A 53 0.426 2.287 -5.933 1.00 0.00 N ATOM 739 CA TRP A 53 0.747 1.288 -4.944 1.00 0.00 C ATOM 740 C TRP A 53 2.157 0.745 -5.052 1.00 0.00 C ATOM 741 O TRP A 53 2.893 1.021 -6.001 1.00 0.00 O ATOM 742 CB TRP A 53 -0.249 0.154 -5.094 1.00 0.00 C ATOM 743 CG TRP A 53 -0.126 -0.598 -6.375 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.344 -0.170 -7.655 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.267 -1.938 -6.462 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.100 -1.200 -8.533 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.281 -2.304 -7.815 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.616 -2.851 -5.500 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.634 -3.586 -8.224 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.969 -4.123 -5.891 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.979 -4.484 -7.248 1.00 0.00 C ATOM 0 H TRP A 53 0.643 2.021 -6.894 1.00 0.00 H new ATOM 0 HA TRP A 53 0.688 1.761 -3.964 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.121 -0.540 -4.264 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.258 0.559 -5.018 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.659 0.825 -7.934 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.188 -1.151 -9.548 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.614 -2.577 -4.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.636 -3.862 -9.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.242 -4.853 -5.144 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.264 -5.488 -7.528 1.00 0.00 H new ATOM 762 N GLY A 54 2.485 -0.059 -4.058 1.00 0.00 N ATOM 763 CA GLY A 54 3.769 -0.710 -3.970 1.00 0.00 C ATOM 764 C GLY A 54 3.698 -1.833 -2.961 1.00 0.00 C ATOM 765 O GLY A 54 2.996 -1.710 -1.965 1.00 0.00 O ATOM 0 H GLY A 54 1.858 -0.278 -3.284 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.058 -1.101 -4.946 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.534 0.009 -3.676 1.00 0.00 H new ATOM 769 N PHE A 55 4.402 -2.924 -3.206 1.00 0.00 N ATOM 770 CA PHE A 55 4.395 -4.062 -2.302 1.00 0.00 C ATOM 771 C PHE A 55 4.940 -3.697 -0.927 1.00 0.00 C ATOM 772 O PHE A 55 5.720 -2.754 -0.778 1.00 0.00 O ATOM 773 CB PHE A 55 5.232 -5.202 -2.881 1.00 0.00 C ATOM 774 CG PHE A 55 4.512 -6.070 -3.869 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.156 -5.924 -4.094 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.201 -7.056 -4.552 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.498 -6.743 -4.988 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.550 -7.879 -5.447 1.00 0.00 C ATOM 779 CZ PHE A 55 3.193 -7.720 -5.665 1.00 0.00 C ATOM 0 H PHE A 55 4.990 -3.047 -4.030 1.00 0.00 H new ATOM 0 HA PHE A 55 3.358 -4.377 -2.190 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.113 -4.779 -3.364 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.587 -5.826 -2.061 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.606 -5.161 -3.564 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.260 -7.183 -4.383 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.439 -6.618 -5.157 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.098 -8.645 -5.976 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.679 -8.362 -6.366 1.00 0.00 H new ATOM 789 N CYS A 56 4.538 -4.486 0.063 1.00 0.00 N ATOM 790 CA CYS A 56 4.986 -4.308 1.437 1.00 0.00 C ATOM 791 C CYS A 56 6.456 -4.708 1.520 1.00 0.00 C ATOM 792 O CYS A 56 6.860 -5.673 0.871 1.00 0.00 O ATOM 793 CB CYS A 56 4.137 -5.174 2.385 1.00 0.00 C ATOM 794 SG CYS A 56 4.205 -4.679 4.140 1.00 0.00 S ATOM 0 H CYS A 56 3.893 -5.266 -0.065 1.00 0.00 H new ATOM 0 HA CYS A 56 4.871 -3.267 1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.099 -5.141 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.466 -6.210 2.301 1.00 0.00 H new ATOM 799 N PRO A 57 7.275 -3.969 2.297 1.00 0.00 N ATOM 800 CA PRO A 57 8.716 -4.245 2.454 1.00 0.00 C ATOM 801 C PRO A 57 8.989 -5.569 3.151 1.00 0.00 C ATOM 802 O PRO A 57 8.276 -6.551 2.944 1.00 0.00 O ATOM 803 CB PRO A 57 9.204 -3.064 3.297 1.00 0.00 C ATOM 804 CG PRO A 57 8.006 -2.684 4.061 1.00 0.00 C ATOM 805 CD PRO A 57 6.876 -2.794 3.086 1.00 0.00 C ATOM 0 HA PRO A 57 9.225 -4.339 1.494 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.027 -3.349 3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 57 9.562 -2.244 2.674 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.856 -3.344 4.915 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.092 -1.671 4.453 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.918 -2.942 3.585 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.779 -1.901 2.469 1.00 0.00 H new ATOM 813 N ASP A 58 10.025 -5.589 3.967 1.00 0.00 N ATOM 814 CA ASP A 58 10.402 -6.783 4.699 1.00 0.00 C ATOM 815 C ASP A 58 9.292 -7.188 5.668 1.00 0.00 C ATOM 816 O ASP A 58 9.294 -6.801 6.836 1.00 0.00 O ATOM 817 CB ASP A 58 11.702 -6.535 5.457 1.00 0.00 C ATOM 818 CG ASP A 58 12.912 -6.443 4.551 1.00 0.00 C ATOM 819 OD1 ASP A 58 12.751 -6.559 3.318 1.00 0.00 O ATOM 820 OD2 ASP A 58 14.026 -6.256 5.076 1.00 0.00 O ATOM 0 H ASP A 58 10.626 -4.783 4.141 1.00 0.00 H new ATOM 0 HA ASP A 58 10.553 -7.598 3.991 1.00 0.00 H new ATOM 0 HB2 ASP A 58 11.612 -5.610 6.027 1.00 0.00 H new ATOM 0 HB3 ASP A 58 11.855 -7.340 6.176 1.00 0.00 H new ATOM 825 N GLN A 59 8.331 -7.944 5.154 1.00 0.00 N ATOM 826 CA GLN A 59 7.187 -8.395 5.910 1.00 0.00 C ATOM 827 C GLN A 59 7.511 -9.614 6.765 1.00 0.00 C ATOM 828 O GLN A 59 6.745 -9.974 7.658 1.00 0.00 O ATOM 829 CB GLN A 59 6.061 -8.711 4.927 1.00 0.00 C ATOM 830 CG GLN A 59 6.545 -9.187 3.562 1.00 0.00 C ATOM 831 CD GLN A 59 5.448 -9.216 2.524 1.00 0.00 C ATOM 832 OE1 GLN A 59 4.480 -9.962 2.648 1.00 0.00 O ATOM 833 NE2 GLN A 59 5.590 -8.400 1.491 1.00 0.00 N ATOM 0 H GLN A 59 8.331 -8.262 4.185 1.00 0.00 H new ATOM 0 HA GLN A 59 6.883 -7.606 6.598 1.00 0.00 H new ATOM 0 HB2 GLN A 59 5.418 -9.477 5.361 1.00 0.00 H new ATOM 0 HB3 GLN A 59 5.448 -7.819 4.793 1.00 0.00 H new ATOM 0 HG2 GLN A 59 7.346 -8.532 3.218 1.00 0.00 H new ATOM 0 HG3 GLN A 59 6.970 -10.186 3.661 1.00 0.00 H new ATOM 0 HE21 GLN A 59 6.410 -7.797 1.427 1.00 0.00 H new ATOM 0 HE22 GLN A 59 4.880 -8.375 0.760 1.00 0.00 H new ATOM 842 N GLY A 60 8.647 -10.239 6.491 1.00 0.00 N ATOM 843 CA GLY A 60 9.049 -11.402 7.252 1.00 0.00 C ATOM 844 C GLY A 60 9.968 -11.030 8.393 1.00 0.00 C ATOM 845 O GLY A 60 11.197 -11.113 8.219 1.00 0.00 O ATOM 0 H GLY A 60 9.297 -9.961 5.755 1.00 0.00 H new ATOM 0 HA2 GLY A 60 8.165 -11.904 7.645 1.00 0.00 H new ATOM 0 HA3 GLY A 60 9.552 -12.111 6.595 1.00 0.00 H new TER 849 GLY A 60