USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 314 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 31 TYR OH : rot -159:sc= 0.148 USER MOD Set 1.2: A 47 GLN :FLIP amide:sc= 0.0331 F(o=-0.59,f=0.18) USER MOD Single : A 7 THR OG1 : rot 44:sc= -0.612 USER MOD Single : A 10 THR OG1 : rot -68:sc= 1.14 USER MOD Single : A 13 TYR OH : rot -165:sc= -1.16 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0496 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 106:sc= 1.03 USER MOD Single : A 24 THR OG1 : rot -94:sc= -0.0679 USER MOD Single : A 25 THR OG1 : rot -113:sc= 0.765 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.0049) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -68:sc= 1.33 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.239 K(o=-0.24,f=-1.1) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 140:sc=-0.00269 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.365 -4.639 -0.150 1.00 0.00 N ATOM 16 CA PRO A 2 6.003 -4.893 0.289 1.00 0.00 C ATOM 17 C PRO A 2 5.644 -6.372 0.131 1.00 0.00 C ATOM 18 O PRO A 2 4.498 -6.763 0.351 1.00 0.00 O ATOM 19 CB PRO A 2 5.138 -3.977 -0.561 1.00 0.00 C ATOM 20 CG PRO A 2 5.992 -3.589 -1.757 1.00 0.00 C ATOM 21 CD PRO A 2 7.431 -3.969 -1.446 1.00 0.00 C ATOM 0 HA PRO A 2 5.856 -4.685 1.349 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.227 -4.484 -0.879 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.831 -3.096 0.002 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.647 -4.102 -2.655 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.913 -2.519 -1.951 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.841 -4.627 -2.212 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.073 -3.089 -1.405 1.00 0.00 H new ATOM 29 N GLU A 3 6.644 -7.154 -0.249 1.00 0.00 N ATOM 30 CA GLU A 3 6.447 -8.581 -0.438 1.00 0.00 C ATOM 31 C GLU A 3 5.962 -9.227 0.861 1.00 0.00 C ATOM 32 O GLU A 3 5.062 -10.065 0.843 1.00 0.00 O ATOM 33 CB GLU A 3 7.729 -9.249 -0.938 1.00 0.00 C ATOM 34 CG GLU A 3 8.521 -8.306 -1.847 1.00 0.00 C ATOM 35 CD GLU A 3 9.224 -9.082 -2.963 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.029 -9.972 -2.615 1.00 0.00 O ATOM 37 OE2 GLU A 3 8.939 -8.767 -4.139 1.00 0.00 O ATOM 0 H GLU A 3 7.593 -6.826 -0.431 1.00 0.00 H new ATOM 0 HA GLU A 3 5.681 -8.725 -1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.345 -9.543 -0.088 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.480 -10.160 -1.482 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.850 -7.565 -2.281 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.259 -7.761 -1.258 1.00 0.00 H new ATOM 44 N ASP A 4 6.582 -8.814 1.957 1.00 0.00 N ATOM 45 CA ASP A 4 6.225 -9.343 3.262 1.00 0.00 C ATOM 46 C ASP A 4 4.886 -8.745 3.701 1.00 0.00 C ATOM 47 O ASP A 4 4.252 -9.247 4.628 1.00 0.00 O ATOM 48 CB ASP A 4 7.274 -8.973 4.312 1.00 0.00 C ATOM 49 CG ASP A 4 8.718 -8.954 3.805 1.00 0.00 C ATOM 50 OD1 ASP A 4 9.108 -7.909 3.241 1.00 0.00 O ATOM 51 OD2 ASP A 4 9.398 -9.986 3.993 1.00 0.00 O ATOM 0 H ASP A 4 7.329 -8.119 1.968 1.00 0.00 H new ATOM 0 HA ASP A 4 6.163 -10.428 3.180 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.033 -7.989 4.714 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.204 -9.680 5.138 1.00 0.00 H new ATOM 56 N TRP A 5 4.496 -7.682 3.014 1.00 0.00 N ATOM 57 CA TRP A 5 3.244 -7.011 3.321 1.00 0.00 C ATOM 58 C TRP A 5 2.394 -6.990 2.049 1.00 0.00 C ATOM 59 O TRP A 5 2.550 -7.846 1.180 1.00 0.00 O ATOM 60 CB TRP A 5 3.497 -5.615 3.894 1.00 0.00 C ATOM 61 CG TRP A 5 4.956 -5.351 4.269 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.744 -6.072 5.078 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.776 -4.254 3.812 1.00 0.00 C ATOM 64 NE1 TRP A 5 7.006 -5.523 5.177 1.00 0.00 N ATOM 65 CE2 TRP A 5 7.026 -4.382 4.382 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.471 -3.189 2.947 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.071 -3.480 4.149 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.526 -2.296 2.724 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.791 -2.411 3.290 1.00 0.00 C ATOM 0 H TRP A 5 5.025 -7.269 2.246 1.00 0.00 H new ATOM 0 HA TRP A 5 2.698 -7.549 4.095 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.180 -4.871 3.163 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.875 -5.478 4.779 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.431 -6.971 5.589 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.781 -5.887 5.731 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.500 -3.069 2.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.041 -3.602 4.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.345 -1.459 2.066 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.554 -1.679 3.068 1.00 0.00 H new ATOM 80 N PHE A 6 1.514 -6.002 1.980 1.00 0.00 N ATOM 81 CA PHE A 6 0.639 -5.859 0.829 1.00 0.00 C ATOM 82 C PHE A 6 -0.201 -7.120 0.617 1.00 0.00 C ATOM 83 O PHE A 6 0.342 -8.211 0.449 1.00 0.00 O ATOM 84 CB PHE A 6 1.537 -5.648 -0.392 1.00 0.00 C ATOM 85 CG PHE A 6 0.836 -5.890 -1.730 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.162 -5.060 -2.135 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.210 -6.936 -2.514 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.813 -5.285 -3.377 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.559 -7.161 -3.756 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.439 -6.331 -4.161 1.00 0.00 C ATOM 0 H PHE A 6 1.388 -5.293 2.702 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.043 -5.023 0.983 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.922 -4.629 -0.375 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.396 -6.315 -0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.460 -4.229 -1.512 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.002 -7.596 -2.192 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.605 -4.625 -3.699 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.857 -7.992 -4.379 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.934 -6.503 -5.105 1.00 0.00 H new ATOM 100 N THR A 7 -1.512 -6.929 0.633 1.00 0.00 N ATOM 101 CA THR A 7 -2.432 -8.037 0.445 1.00 0.00 C ATOM 102 C THR A 7 -3.165 -7.901 -0.891 1.00 0.00 C ATOM 103 O THR A 7 -4.137 -7.155 -0.997 1.00 0.00 O ATOM 104 CB THR A 7 -3.372 -8.082 1.652 1.00 0.00 C ATOM 105 OG1 THR A 7 -4.008 -6.807 1.643 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.615 -8.111 2.982 1.00 0.00 C ATOM 0 H THR A 7 -1.959 -6.023 0.773 1.00 0.00 H new ATOM 0 HA THR A 7 -1.901 -8.987 0.393 1.00 0.00 H new ATOM 0 HB THR A 7 -4.014 -8.960 1.580 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.277 -6.582 0.728 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.328 -8.143 3.806 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.978 -8.995 3.019 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.999 -7.216 3.070 1.00 0.00 H new ATOM 114 N PRO A 8 -2.659 -8.654 -1.904 1.00 0.00 N ATOM 115 CA PRO A 8 -3.255 -8.625 -3.228 1.00 0.00 C ATOM 116 C PRO A 8 -4.568 -9.410 -3.256 1.00 0.00 C ATOM 117 O PRO A 8 -5.214 -9.508 -4.298 1.00 0.00 O ATOM 118 CB PRO A 8 -2.195 -9.208 -4.149 1.00 0.00 C ATOM 119 CG PRO A 8 -1.233 -9.967 -3.250 1.00 0.00 C ATOM 120 CD PRO A 8 -1.509 -9.550 -1.815 1.00 0.00 C ATOM 0 HA PRO A 8 -3.529 -7.618 -3.544 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.643 -9.871 -4.889 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.678 -8.420 -4.697 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.368 -11.042 -3.368 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.201 -9.744 -3.521 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.727 -10.414 -1.187 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.648 -9.046 -1.376 1.00 0.00 H new ATOM 128 N ASP A 9 -4.923 -9.948 -2.099 1.00 0.00 N ATOM 129 CA ASP A 9 -6.148 -10.720 -1.977 1.00 0.00 C ATOM 130 C ASP A 9 -7.305 -9.782 -1.626 1.00 0.00 C ATOM 131 O ASP A 9 -8.470 -10.163 -1.727 1.00 0.00 O ATOM 132 CB ASP A 9 -6.032 -11.765 -0.866 1.00 0.00 C ATOM 133 CG ASP A 9 -5.034 -12.892 -1.139 1.00 0.00 C ATOM 134 OD1 ASP A 9 -3.824 -12.635 -0.961 1.00 0.00 O ATOM 135 OD2 ASP A 9 -5.504 -13.986 -1.521 1.00 0.00 O ATOM 0 H ASP A 9 -4.384 -9.865 -1.237 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.326 -11.223 -2.928 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.745 -11.261 0.057 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.015 -12.204 -0.697 1.00 0.00 H new ATOM 140 N THR A 10 -6.943 -8.574 -1.220 1.00 0.00 N ATOM 141 CA THR A 10 -7.936 -7.579 -0.853 1.00 0.00 C ATOM 142 C THR A 10 -7.576 -6.220 -1.456 1.00 0.00 C ATOM 143 O THR A 10 -7.667 -5.195 -0.782 1.00 0.00 O ATOM 144 CB THR A 10 -8.043 -7.559 0.673 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.912 -6.463 0.945 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.727 -7.166 1.347 1.00 0.00 C ATOM 0 H THR A 10 -5.976 -8.262 -1.137 1.00 0.00 H new ATOM 0 HA THR A 10 -8.917 -7.829 -1.258 1.00 0.00 H new ATOM 0 HB THR A 10 -8.354 -8.542 1.028 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.466 -5.624 0.704 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.858 -7.167 2.429 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.951 -7.881 1.074 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.433 -6.169 1.018 1.00 0.00 H new ATOM 154 N CYS A 11 -7.176 -6.255 -2.718 1.00 0.00 N ATOM 155 CA CYS A 11 -6.803 -5.038 -3.419 1.00 0.00 C ATOM 156 C CYS A 11 -7.062 -5.245 -4.913 1.00 0.00 C ATOM 157 O CYS A 11 -7.232 -6.375 -5.366 1.00 0.00 O ATOM 158 CB CYS A 11 -5.350 -4.648 -3.141 1.00 0.00 C ATOM 159 SG CYS A 11 -5.012 -2.850 -3.198 1.00 0.00 S ATOM 0 H CYS A 11 -7.102 -7.107 -3.274 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.409 -4.207 -3.058 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.069 -5.025 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.709 -5.147 -3.868 1.00 0.00 H new ATOM 164 N ALA A 12 -7.085 -4.135 -5.636 1.00 0.00 N ATOM 165 CA ALA A 12 -7.322 -4.180 -7.069 1.00 0.00 C ATOM 166 C ALA A 12 -6.027 -4.574 -7.782 1.00 0.00 C ATOM 167 O ALA A 12 -6.061 -5.243 -8.814 1.00 0.00 O ATOM 168 CB ALA A 12 -7.859 -2.828 -7.541 1.00 0.00 C ATOM 0 H ALA A 12 -6.943 -3.199 -5.256 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.074 -4.931 -7.311 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.037 -2.862 -8.616 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.794 -2.608 -7.026 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.130 -2.049 -7.318 1.00 0.00 H new ATOM 174 N TYR A 13 -4.915 -4.142 -7.205 1.00 0.00 N ATOM 175 CA TYR A 13 -3.612 -4.442 -7.773 1.00 0.00 C ATOM 176 C TYR A 13 -3.114 -5.812 -7.310 1.00 0.00 C ATOM 177 O TYR A 13 -3.346 -6.208 -6.168 1.00 0.00 O ATOM 178 CB TYR A 13 -2.664 -3.363 -7.245 1.00 0.00 C ATOM 179 CG TYR A 13 -3.217 -1.940 -7.357 1.00 0.00 C ATOM 180 CD1 TYR A 13 -3.675 -1.472 -8.571 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.256 -1.126 -6.243 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.195 -0.133 -8.677 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.776 0.213 -6.349 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.220 0.643 -7.560 1.00 0.00 C ATOM 185 OH TYR A 13 -4.711 1.908 -7.660 1.00 0.00 O ATOM 0 H TYR A 13 -4.890 -3.587 -6.350 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.662 -4.459 -8.862 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.438 -3.573 -6.200 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.723 -3.421 -7.793 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.644 -2.110 -9.442 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.897 -1.493 -5.293 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.557 0.246 -9.621 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.812 0.861 -5.486 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.454 2.422 -6.866 1.00 0.00 H new ATOM 195 N GLY A 14 -2.437 -6.499 -8.219 1.00 0.00 N ATOM 196 CA GLY A 14 -1.904 -7.816 -7.918 1.00 0.00 C ATOM 197 C GLY A 14 -0.423 -7.736 -7.541 1.00 0.00 C ATOM 198 O GLY A 14 0.077 -8.575 -6.794 1.00 0.00 O ATOM 0 H GLY A 14 -2.246 -6.168 -9.164 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.468 -8.262 -7.099 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.028 -8.469 -8.782 1.00 0.00 H new ATOM 202 N ASP A 15 0.236 -6.719 -8.076 1.00 0.00 N ATOM 203 CA ASP A 15 1.649 -6.518 -7.805 1.00 0.00 C ATOM 204 C ASP A 15 1.806 -5.662 -6.547 1.00 0.00 C ATOM 205 O ASP A 15 1.024 -4.741 -6.316 1.00 0.00 O ATOM 206 CB ASP A 15 2.333 -5.787 -8.962 1.00 0.00 C ATOM 207 CG ASP A 15 1.919 -6.256 -10.358 1.00 0.00 C ATOM 208 OD1 ASP A 15 2.188 -7.438 -10.663 1.00 0.00 O ATOM 209 OD2 ASP A 15 1.343 -5.422 -11.090 1.00 0.00 O ATOM 0 H ASP A 15 -0.182 -6.025 -8.696 1.00 0.00 H new ATOM 0 HA ASP A 15 2.110 -7.497 -7.674 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.120 -4.721 -8.875 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.412 -5.906 -8.860 1.00 0.00 H new ATOM 214 N SER A 16 2.823 -5.995 -5.766 1.00 0.00 N ATOM 215 CA SER A 16 3.093 -5.269 -4.537 1.00 0.00 C ATOM 216 C SER A 16 3.887 -3.998 -4.844 1.00 0.00 C ATOM 217 O SER A 16 3.715 -2.978 -4.178 1.00 0.00 O ATOM 218 CB SER A 16 3.854 -6.141 -3.537 1.00 0.00 C ATOM 219 OG SER A 16 5.237 -6.246 -3.863 1.00 0.00 O ATOM 0 H SER A 16 3.470 -6.759 -5.961 1.00 0.00 H new ATOM 0 HA SER A 16 2.139 -4.995 -4.086 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.748 -5.721 -2.537 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.411 -7.136 -3.514 1.00 0.00 H new ATOM 0 HG SER A 16 5.688 -6.809 -3.200 1.00 0.00 H new ATOM 225 N ASN A 17 4.739 -4.100 -5.853 1.00 0.00 N ATOM 226 CA ASN A 17 5.560 -2.971 -6.257 1.00 0.00 C ATOM 227 C ASN A 17 4.672 -1.904 -6.901 1.00 0.00 C ATOM 228 O ASN A 17 4.764 -0.726 -6.559 1.00 0.00 O ATOM 229 CB ASN A 17 6.611 -3.394 -7.285 1.00 0.00 C ATOM 230 CG ASN A 17 8.026 -3.183 -6.741 1.00 0.00 C ATOM 231 OD1 ASN A 17 8.530 -3.950 -5.937 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.635 -2.103 -7.222 1.00 0.00 N ATOM 0 H ASN A 17 4.879 -4.947 -6.403 1.00 0.00 H new ATOM 0 HA ASN A 17 6.059 -2.583 -5.369 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.470 -4.443 -7.544 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.480 -2.819 -8.202 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.582 -1.874 -6.920 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.155 -1.503 -7.893 1.00 0.00 H new ATOM 239 N THR A 18 3.832 -2.356 -7.820 1.00 0.00 N ATOM 240 CA THR A 18 2.928 -1.455 -8.515 1.00 0.00 C ATOM 241 C THR A 18 1.819 -0.982 -7.573 1.00 0.00 C ATOM 242 O THR A 18 1.348 0.150 -7.682 1.00 0.00 O ATOM 243 CB THR A 18 2.403 -2.177 -9.758 1.00 0.00 C ATOM 244 OG1 THR A 18 2.268 -1.142 -10.729 1.00 0.00 O ATOM 245 CG2 THR A 18 0.978 -2.702 -9.572 1.00 0.00 C ATOM 0 H THR A 18 3.758 -3.334 -8.100 1.00 0.00 H new ATOM 0 HA THR A 18 3.443 -0.551 -8.840 1.00 0.00 H new ATOM 0 HB THR A 18 3.066 -3.007 -10.003 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.934 -1.522 -11.568 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.654 -3.205 -10.483 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.955 -3.406 -8.740 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.308 -1.869 -9.360 1.00 0.00 H new ATOM 253 N ALA A 19 1.433 -1.872 -6.671 1.00 0.00 N ATOM 254 CA ALA A 19 0.388 -1.560 -5.711 1.00 0.00 C ATOM 255 C ALA A 19 0.832 -0.378 -4.846 1.00 0.00 C ATOM 256 O ALA A 19 0.146 0.640 -4.780 1.00 0.00 O ATOM 257 CB ALA A 19 0.070 -2.804 -4.880 1.00 0.00 C ATOM 0 H ALA A 19 1.825 -2.810 -6.585 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.529 -1.267 -6.223 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.714 -2.570 -4.160 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.269 -3.604 -5.538 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.966 -3.126 -4.349 1.00 0.00 H new ATOM 263 N TRP A 20 1.977 -0.555 -4.203 1.00 0.00 N ATOM 264 CA TRP A 20 2.521 0.484 -3.345 1.00 0.00 C ATOM 265 C TRP A 20 2.688 1.752 -4.185 1.00 0.00 C ATOM 266 O TRP A 20 2.237 2.826 -3.789 1.00 0.00 O ATOM 267 CB TRP A 20 3.826 0.026 -2.689 1.00 0.00 C ATOM 268 CG TRP A 20 4.544 1.123 -1.900 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.025 2.287 -2.357 1.00 0.00 C ATOM 270 CD2 TRP A 20 4.845 1.109 -0.489 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.612 3.023 -1.347 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.499 2.284 -0.175 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.574 0.138 0.490 1.00 0.00 C ATOM 274 CZ2 TRP A 20 5.936 2.596 1.118 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.018 0.465 1.777 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.677 1.642 2.109 1.00 0.00 C ATOM 0 H TRP A 20 2.543 -1.402 -4.259 1.00 0.00 H new ATOM 0 HA TRP A 20 1.840 0.699 -2.521 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.611 -0.807 -2.020 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.497 -0.350 -3.462 1.00 0.00 H new ATOM 0 HD1 TRP A 20 4.962 2.609 -3.386 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.048 3.940 -1.443 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.064 -0.787 0.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.445 3.522 1.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 4.835 -0.248 2.567 1.00 0.00 H new ATOM 0 HH2 TRP A 20 5.988 1.820 3.128 1.00 0.00 H new ATOM 287 N THR A 21 3.336 1.586 -5.328 1.00 0.00 N ATOM 288 CA THR A 21 3.567 2.704 -6.227 1.00 0.00 C ATOM 289 C THR A 21 2.243 3.378 -6.591 1.00 0.00 C ATOM 290 O THR A 21 2.108 4.595 -6.472 1.00 0.00 O ATOM 291 CB THR A 21 4.338 2.183 -7.441 1.00 0.00 C ATOM 292 OG1 THR A 21 5.691 2.542 -7.173 1.00 0.00 O ATOM 293 CG2 THR A 21 3.997 2.946 -8.723 1.00 0.00 C ATOM 0 H THR A 21 3.709 0.694 -5.653 1.00 0.00 H new ATOM 0 HA THR A 21 4.169 3.478 -5.750 1.00 0.00 H new ATOM 0 HB THR A 21 4.122 1.124 -7.581 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.262 2.240 -7.910 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.571 2.536 -9.554 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.932 2.846 -8.934 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.244 4.000 -8.596 1.00 0.00 H new ATOM 301 N THR A 22 1.299 2.558 -7.028 1.00 0.00 N ATOM 302 CA THR A 22 -0.010 3.059 -7.411 1.00 0.00 C ATOM 303 C THR A 22 -0.723 3.667 -6.201 1.00 0.00 C ATOM 304 O THR A 22 -1.657 4.452 -6.356 1.00 0.00 O ATOM 305 CB THR A 22 -0.786 1.911 -8.058 1.00 0.00 C ATOM 306 OG1 THR A 22 0.033 1.513 -9.155 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.086 2.379 -8.715 1.00 0.00 C ATOM 0 H THR A 22 1.415 1.549 -7.125 1.00 0.00 H new ATOM 0 HA THR A 22 0.074 3.865 -8.140 1.00 0.00 H new ATOM 0 HB THR A 22 -1.011 1.156 -7.305 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.468 0.660 -8.946 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.597 1.525 -9.159 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.729 2.837 -7.963 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.859 3.109 -9.492 1.00 0.00 H new ATOM 315 N CYS A 23 -0.254 3.282 -5.023 1.00 0.00 N ATOM 316 CA CYS A 23 -0.835 3.780 -3.788 1.00 0.00 C ATOM 317 C CYS A 23 -0.148 5.099 -3.431 1.00 0.00 C ATOM 318 O CYS A 23 -0.783 6.011 -2.903 1.00 0.00 O ATOM 319 CB CYS A 23 -0.724 2.755 -2.657 1.00 0.00 C ATOM 320 SG CYS A 23 -2.324 2.152 -2.007 1.00 0.00 S ATOM 0 H CYS A 23 0.521 2.631 -4.898 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.902 3.954 -3.930 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.148 1.901 -3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.159 3.199 -1.837 1.00 0.00 H new ATOM 325 N THR A 24 1.140 5.160 -3.734 1.00 0.00 N ATOM 326 CA THR A 24 1.921 6.352 -3.453 1.00 0.00 C ATOM 327 C THR A 24 1.765 7.371 -4.584 1.00 0.00 C ATOM 328 O THR A 24 2.744 7.740 -5.231 1.00 0.00 O ATOM 329 CB THR A 24 3.370 5.924 -3.216 1.00 0.00 C ATOM 330 OG1 THR A 24 3.581 4.875 -4.156 1.00 0.00 O ATOM 331 CG2 THR A 24 3.567 5.251 -1.856 1.00 0.00 C ATOM 0 H THR A 24 1.663 4.402 -4.172 1.00 0.00 H new ATOM 0 HA THR A 24 1.565 6.855 -2.554 1.00 0.00 H new ATOM 0 HB THR A 24 4.021 6.795 -3.288 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.412 4.011 -3.725 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.613 4.967 -1.739 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.288 5.945 -1.063 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.940 4.361 -1.796 1.00 0.00 H new ATOM 339 N THR A 25 0.527 7.796 -4.788 1.00 0.00 N ATOM 340 CA THR A 25 0.231 8.765 -5.829 1.00 0.00 C ATOM 341 C THR A 25 -0.780 9.798 -5.326 1.00 0.00 C ATOM 342 O THR A 25 -1.489 9.553 -4.350 1.00 0.00 O ATOM 343 CB THR A 25 -0.248 7.999 -7.065 1.00 0.00 C ATOM 344 OG1 THR A 25 -1.350 7.231 -6.591 1.00 0.00 O ATOM 345 CG2 THR A 25 0.764 6.951 -7.532 1.00 0.00 C ATOM 0 H THR A 25 -0.283 7.487 -4.250 1.00 0.00 H new ATOM 0 HA THR A 25 1.120 9.333 -6.104 1.00 0.00 H new ATOM 0 HB THR A 25 -0.443 8.702 -7.875 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.124 6.278 -6.628 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.376 6.437 -8.411 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.705 7.441 -7.784 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.934 6.228 -6.734 1.00 0.00 H new ATOM 353 N PRO A 26 -0.815 10.959 -6.032 1.00 0.00 N ATOM 354 CA PRO A 26 -1.727 12.030 -5.666 1.00 0.00 C ATOM 355 C PRO A 26 -3.160 11.694 -6.081 1.00 0.00 C ATOM 356 O PRO A 26 -3.428 11.445 -7.256 1.00 0.00 O ATOM 357 CB PRO A 26 -1.181 13.266 -6.362 1.00 0.00 C ATOM 358 CG PRO A 26 -0.260 12.755 -7.459 1.00 0.00 C ATOM 359 CD PRO A 26 0.010 11.283 -7.192 1.00 0.00 C ATOM 0 HA PRO A 26 -1.781 12.187 -4.589 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.988 13.868 -6.779 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.639 13.901 -5.661 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.722 12.887 -8.438 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.673 13.319 -7.468 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.258 10.669 -8.052 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.066 11.105 -6.989 1.00 0.00 H new ATOM 367 N GLY A 27 -4.045 11.699 -5.095 1.00 0.00 N ATOM 368 CA GLY A 27 -5.444 11.398 -5.342 1.00 0.00 C ATOM 369 C GLY A 27 -6.307 11.771 -4.135 1.00 0.00 C ATOM 370 O GLY A 27 -6.034 12.758 -3.453 1.00 0.00 O ATOM 0 H GLY A 27 -3.819 11.907 -4.122 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.787 11.943 -6.221 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.558 10.336 -5.561 1.00 0.00 H new ATOM 374 N GLN A 28 -7.331 10.961 -3.908 1.00 0.00 N ATOM 375 CA GLN A 28 -8.236 11.194 -2.795 1.00 0.00 C ATOM 376 C GLN A 28 -8.044 10.120 -1.722 1.00 0.00 C ATOM 377 O GLN A 28 -7.961 10.431 -0.535 1.00 0.00 O ATOM 378 CB GLN A 28 -9.690 11.240 -3.270 1.00 0.00 C ATOM 379 CG GLN A 28 -10.067 12.645 -3.742 1.00 0.00 C ATOM 380 CD GLN A 28 -11.464 12.657 -4.366 1.00 0.00 C ATOM 381 OE1 GLN A 28 -12.424 12.146 -3.813 1.00 0.00 O ATOM 382 NE2 GLN A 28 -11.525 13.268 -5.546 1.00 0.00 N ATOM 0 H GLN A 28 -7.554 10.143 -4.475 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.001 12.164 -2.358 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.834 10.528 -4.083 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.351 10.935 -2.459 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.035 13.336 -2.900 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.336 12.996 -4.471 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.683 13.675 -5.954 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.414 13.329 -6.043 1.00 0.00 H new ATOM 391 N THR A 29 -7.979 8.878 -2.178 1.00 0.00 N ATOM 392 CA THR A 29 -7.799 7.756 -1.272 1.00 0.00 C ATOM 393 C THR A 29 -6.399 7.159 -1.434 1.00 0.00 C ATOM 394 O THR A 29 -6.237 5.940 -1.435 1.00 0.00 O ATOM 395 CB THR A 29 -8.922 6.751 -1.534 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.842 6.498 -2.934 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.312 7.363 -1.345 1.00 0.00 C ATOM 0 H THR A 29 -8.048 8.624 -3.163 1.00 0.00 H new ATOM 0 HA THR A 29 -7.864 8.074 -0.231 1.00 0.00 H new ATOM 0 HB THR A 29 -8.808 5.897 -0.866 1.00 0.00 H new ATOM 0 HG1 THR A 29 -9.535 5.854 -3.190 1.00 0.00 H new ATOM 0 HG21 THR A 29 -11.072 6.607 -1.543 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.415 7.722 -0.321 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.440 8.196 -2.036 1.00 0.00 H new ATOM 405 N CYS A 30 -5.424 8.047 -1.568 1.00 0.00 N ATOM 406 CA CYS A 30 -4.044 7.623 -1.731 1.00 0.00 C ATOM 407 C CYS A 30 -3.599 6.929 -0.442 1.00 0.00 C ATOM 408 O CYS A 30 -3.195 5.768 -0.465 1.00 0.00 O ATOM 409 CB CYS A 30 -3.131 8.796 -2.092 1.00 0.00 C ATOM 410 SG CYS A 30 -1.354 8.519 -1.753 1.00 0.00 S ATOM 0 H CYS A 30 -5.563 9.058 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.972 6.922 -2.563 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.253 9.021 -3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.459 9.677 -1.540 1.00 0.00 H new ATOM 415 N TYR A 31 -3.690 7.670 0.653 1.00 0.00 N ATOM 416 CA TYR A 31 -3.302 7.141 1.949 1.00 0.00 C ATOM 417 C TYR A 31 -4.375 6.201 2.501 1.00 0.00 C ATOM 418 O TYR A 31 -4.192 5.595 3.556 1.00 0.00 O ATOM 419 CB TYR A 31 -3.173 8.351 2.877 1.00 0.00 C ATOM 420 CG TYR A 31 -3.187 7.997 4.366 1.00 0.00 C ATOM 421 CD1 TYR A 31 -4.379 7.704 4.995 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.006 7.972 5.080 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.392 7.371 6.395 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.018 7.639 6.481 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.211 7.355 7.069 1.00 0.00 C ATOM 426 OH TYR A 31 -3.223 7.041 8.392 1.00 0.00 O ATOM 0 H TYR A 31 -4.027 8.633 0.669 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.374 6.574 1.870 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.245 8.875 2.647 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.990 9.043 2.671 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.303 7.724 4.437 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.073 8.202 4.588 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.319 7.139 6.899 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.101 7.615 7.051 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.408 7.381 8.816 1.00 0.00 H new ATOM 436 N THR A 32 -5.472 6.110 1.764 1.00 0.00 N ATOM 437 CA THR A 32 -6.576 5.254 2.167 1.00 0.00 C ATOM 438 C THR A 32 -6.447 3.876 1.515 1.00 0.00 C ATOM 439 O THR A 32 -6.818 2.866 2.111 1.00 0.00 O ATOM 440 CB THR A 32 -7.881 5.972 1.820 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.029 6.942 2.853 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.106 5.068 1.979 1.00 0.00 C ATOM 0 H THR A 32 -5.621 6.615 0.890 1.00 0.00 H new ATOM 0 HA THR A 32 -6.565 5.072 3.242 1.00 0.00 H new ATOM 0 HB THR A 32 -7.832 6.340 0.795 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.851 7.455 2.705 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.006 5.626 1.720 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.011 4.207 1.318 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.175 4.727 3.012 1.00 0.00 H new ATOM 450 N CYS A 33 -5.921 3.879 0.299 1.00 0.00 N ATOM 451 CA CYS A 33 -5.739 2.642 -0.441 1.00 0.00 C ATOM 452 C CYS A 33 -4.676 1.806 0.274 1.00 0.00 C ATOM 453 O CYS A 33 -4.706 0.578 0.218 1.00 0.00 O ATOM 454 CB CYS A 33 -5.370 2.906 -1.902 1.00 0.00 C ATOM 455 SG CYS A 33 -3.692 3.589 -2.159 1.00 0.00 S ATOM 0 H CYS A 33 -5.615 4.719 -0.192 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.678 2.089 -0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.456 1.972 -2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.097 3.598 -2.326 1.00 0.00 H new ATOM 460 N CYS A 34 -3.763 2.506 0.931 1.00 0.00 N ATOM 461 CA CYS A 34 -2.692 1.843 1.657 1.00 0.00 C ATOM 462 C CYS A 34 -3.320 0.905 2.689 1.00 0.00 C ATOM 463 O CYS A 34 -2.829 -0.201 2.909 1.00 0.00 O ATOM 464 CB CYS A 34 -1.741 2.851 2.306 1.00 0.00 C ATOM 465 SG CYS A 34 -0.845 3.929 1.129 1.00 0.00 S ATOM 0 H CYS A 34 -3.742 3.525 0.976 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.084 1.263 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.312 3.479 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.012 2.307 2.906 1.00 0.00 H new ATOM 470 N SER A 35 -4.398 1.381 3.296 1.00 0.00 N ATOM 471 CA SER A 35 -5.098 0.599 4.300 1.00 0.00 C ATOM 472 C SER A 35 -5.938 -0.487 3.625 1.00 0.00 C ATOM 473 O SER A 35 -6.617 -1.260 4.299 1.00 0.00 O ATOM 474 CB SER A 35 -5.985 1.490 5.173 1.00 0.00 C ATOM 475 OG SER A 35 -7.218 1.807 4.532 1.00 0.00 O ATOM 0 H SER A 35 -4.803 2.299 3.111 1.00 0.00 H new ATOM 0 HA SER A 35 -4.356 0.128 4.945 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.187 0.986 6.118 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.452 2.411 5.410 1.00 0.00 H new ATOM 0 HG SER A 35 -7.046 2.388 3.762 1.00 0.00 H new ATOM 481 N SER A 36 -5.864 -0.511 2.303 1.00 0.00 N ATOM 482 CA SER A 36 -6.609 -1.490 1.529 1.00 0.00 C ATOM 483 C SER A 36 -5.668 -2.229 0.576 1.00 0.00 C ATOM 484 O SER A 36 -6.119 -2.969 -0.298 1.00 0.00 O ATOM 485 CB SER A 36 -7.743 -0.826 0.746 1.00 0.00 C ATOM 486 OG SER A 36 -8.889 -0.594 1.561 1.00 0.00 O ATOM 0 H SER A 36 -5.300 0.132 1.747 1.00 0.00 H new ATOM 0 HA SER A 36 -7.052 -2.207 2.220 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.393 0.121 0.334 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.020 -1.458 -0.098 1.00 0.00 H new ATOM 0 HG SER A 36 -9.590 -0.167 1.026 1.00 0.00 H new ATOM 492 N CYS A 37 -4.378 -2.004 0.775 1.00 0.00 N ATOM 493 CA CYS A 37 -3.369 -2.639 -0.056 1.00 0.00 C ATOM 494 C CYS A 37 -2.200 -3.054 0.840 1.00 0.00 C ATOM 495 O CYS A 37 -1.102 -3.314 0.352 1.00 0.00 O ATOM 496 CB CYS A 37 -2.918 -1.725 -1.197 1.00 0.00 C ATOM 497 SG CYS A 37 -3.134 -2.426 -2.873 1.00 0.00 S ATOM 0 H CYS A 37 -4.008 -1.390 1.500 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.791 -3.523 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.474 -0.789 -1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.865 -1.481 -1.054 1.00 0.00 H new ATOM 502 N PHE A 38 -2.477 -3.104 2.134 1.00 0.00 N ATOM 503 CA PHE A 38 -1.462 -3.482 3.103 1.00 0.00 C ATOM 504 C PHE A 38 -2.101 -3.988 4.397 1.00 0.00 C ATOM 505 O PHE A 38 -3.318 -3.921 4.561 1.00 0.00 O ATOM 506 CB PHE A 38 -0.644 -2.226 3.408 1.00 0.00 C ATOM 507 CG PHE A 38 0.131 -1.680 2.207 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.999 -2.484 1.536 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.048 -0.391 1.811 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.718 -1.978 0.421 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.672 0.115 0.696 1.00 0.00 C ATOM 512 CZ PHE A 38 1.539 -0.689 0.025 1.00 0.00 C ATOM 0 H PHE A 38 -3.390 -2.889 2.535 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.842 -4.282 2.699 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.314 -1.450 3.778 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.059 -2.449 4.210 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.141 -3.507 1.851 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.737 0.247 2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.407 -2.616 -0.112 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.531 1.138 0.381 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.086 -0.304 -0.823 1.00 0.00 H new ATOM 522 N ASP A 39 -1.251 -4.484 5.285 1.00 0.00 N ATOM 523 CA ASP A 39 -1.717 -5.001 6.560 1.00 0.00 C ATOM 524 C ASP A 39 -1.272 -4.060 7.681 1.00 0.00 C ATOM 525 O ASP A 39 -1.848 -2.988 7.862 1.00 0.00 O ATOM 526 CB ASP A 39 -1.127 -6.384 6.842 1.00 0.00 C ATOM 527 CG ASP A 39 -1.421 -6.940 8.237 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.032 -6.191 9.029 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.028 -8.102 8.479 1.00 0.00 O ATOM 0 H ASP A 39 -0.242 -4.539 5.146 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.804 -5.074 6.517 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.510 -7.084 6.100 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.047 -6.336 6.707 1.00 0.00 H new ATOM 534 N VAL A 40 -0.249 -4.494 8.403 1.00 0.00 N ATOM 535 CA VAL A 40 0.280 -3.703 9.502 1.00 0.00 C ATOM 536 C VAL A 40 1.462 -2.871 9.002 1.00 0.00 C ATOM 537 O VAL A 40 1.510 -1.661 9.218 1.00 0.00 O ATOM 538 CB VAL A 40 0.644 -4.615 10.675 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.989 -5.305 10.436 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.654 -3.836 11.992 1.00 0.00 C ATOM 0 H VAL A 40 0.227 -5.383 8.249 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.474 -3.008 9.871 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.121 -5.388 10.749 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.224 -5.947 11.285 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.933 -5.907 9.529 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.769 -4.552 10.324 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.916 -4.507 12.810 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.388 -3.032 11.934 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.334 -3.413 12.172 1.00 0.00 H new ATOM 550 N VAL A 41 2.388 -3.552 8.342 1.00 0.00 N ATOM 551 CA VAL A 41 3.567 -2.891 7.810 1.00 0.00 C ATOM 552 C VAL A 41 3.166 -2.034 6.607 1.00 0.00 C ATOM 553 O VAL A 41 3.104 -0.809 6.706 1.00 0.00 O ATOM 554 CB VAL A 41 4.641 -3.927 7.473 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.962 -3.248 7.107 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.833 -4.912 8.628 1.00 0.00 C ATOM 0 H VAL A 41 2.345 -4.555 8.164 1.00 0.00 H new ATOM 0 HA VAL A 41 4.000 -2.224 8.556 1.00 0.00 H new ATOM 0 HB VAL A 41 4.302 -4.491 6.604 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.708 -4.007 6.872 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.813 -2.605 6.240 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.308 -2.648 7.948 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.602 -5.638 8.363 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.139 -4.369 9.522 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.895 -5.432 8.823 1.00 0.00 H new ATOM 566 N GLY A 42 2.905 -2.711 5.499 1.00 0.00 N ATOM 567 CA GLY A 42 2.512 -2.027 4.279 1.00 0.00 C ATOM 568 C GLY A 42 1.680 -0.782 4.592 1.00 0.00 C ATOM 569 O GLY A 42 1.751 0.214 3.873 1.00 0.00 O ATOM 0 H GLY A 42 2.958 -3.727 5.420 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.400 -1.743 3.715 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.937 -2.704 3.648 1.00 0.00 H new ATOM 573 N GLU A 43 0.910 -0.879 5.666 1.00 0.00 N ATOM 574 CA GLU A 43 0.065 0.227 6.083 1.00 0.00 C ATOM 575 C GLU A 43 0.903 1.304 6.775 1.00 0.00 C ATOM 576 O GLU A 43 0.958 2.444 6.316 1.00 0.00 O ATOM 577 CB GLU A 43 -1.064 -0.259 6.994 1.00 0.00 C ATOM 578 CG GLU A 43 -2.208 0.757 7.039 1.00 0.00 C ATOM 579 CD GLU A 43 -3.109 0.514 8.252 1.00 0.00 C ATOM 580 OE1 GLU A 43 -3.384 -0.674 8.526 1.00 0.00 O ATOM 581 OE2 GLU A 43 -3.502 1.523 8.877 1.00 0.00 O ATOM 0 H GLU A 43 0.854 -1.706 6.260 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.392 0.665 5.195 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.438 -1.218 6.635 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.679 -0.423 8.000 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.801 1.767 7.080 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.797 0.688 6.124 1.00 0.00 H new ATOM 588 N GLN A 44 1.535 0.904 7.869 1.00 0.00 N ATOM 589 CA GLN A 44 2.368 1.821 8.629 1.00 0.00 C ATOM 590 C GLN A 44 3.585 2.241 7.804 1.00 0.00 C ATOM 591 O GLN A 44 4.230 3.243 8.108 1.00 0.00 O ATOM 592 CB GLN A 44 2.796 1.198 9.960 1.00 0.00 C ATOM 593 CG GLN A 44 3.969 0.236 9.762 1.00 0.00 C ATOM 594 CD GLN A 44 5.277 0.858 10.258 1.00 0.00 C ATOM 595 OE1 GLN A 44 5.316 1.584 11.238 1.00 0.00 O ATOM 596 NE2 GLN A 44 6.341 0.533 9.530 1.00 0.00 N ATOM 0 H GLN A 44 1.487 -0.042 8.247 1.00 0.00 H new ATOM 0 HA GLN A 44 1.782 2.712 8.854 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.080 1.984 10.659 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.955 0.665 10.404 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.777 -0.693 10.299 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.061 -0.019 8.706 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.238 -0.080 8.721 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.261 0.897 9.780 1.00 0.00 H new ATOM 605 N ALA A 45 3.863 1.454 6.775 1.00 0.00 N ATOM 606 CA ALA A 45 4.991 1.732 5.903 1.00 0.00 C ATOM 607 C ALA A 45 4.562 2.724 4.820 1.00 0.00 C ATOM 608 O ALA A 45 5.242 3.720 4.581 1.00 0.00 O ATOM 609 CB ALA A 45 5.518 0.420 5.316 1.00 0.00 C ATOM 0 H ALA A 45 3.326 0.623 6.526 1.00 0.00 H new ATOM 0 HA ALA A 45 5.806 2.189 6.464 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.364 0.628 4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.837 -0.238 6.124 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.728 -0.066 4.744 1.00 0.00 H new ATOM 615 N CYS A 46 3.435 2.417 4.194 1.00 0.00 N ATOM 616 CA CYS A 46 2.907 3.270 3.143 1.00 0.00 C ATOM 617 C CYS A 46 2.504 4.608 3.766 1.00 0.00 C ATOM 618 O CYS A 46 2.528 5.640 3.098 1.00 0.00 O ATOM 619 CB CYS A 46 1.738 2.607 2.411 1.00 0.00 C ATOM 620 SG CYS A 46 1.035 3.592 1.038 1.00 0.00 S ATOM 0 H CYS A 46 2.873 1.590 4.395 1.00 0.00 H new ATOM 0 HA CYS A 46 3.675 3.439 2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.072 1.647 2.017 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.947 2.398 3.132 1.00 0.00 H new ATOM 625 N GLN A 47 2.144 4.546 5.040 1.00 0.00 N ATOM 626 CA GLN A 47 1.737 5.741 5.761 1.00 0.00 C ATOM 627 C GLN A 47 2.845 6.794 5.711 1.00 0.00 C ATOM 628 O GLN A 47 2.590 7.954 5.391 1.00 0.00 O ATOM 629 CB GLN A 47 1.362 5.407 7.206 1.00 0.00 C ATOM 630 CG GLN A 47 -0.134 5.114 7.331 1.00 0.00 C ATOM 631 CD GLN A 47 -0.637 5.418 8.744 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.378 6.656 9.155 1.00 0.00 O flip ATOM 633 NE2 GLN A 47 -1.220 4.584 9.416 1.00 0.00 N flip ATOM 0 H GLN A 47 2.126 3.688 5.591 1.00 0.00 H new ATOM 0 HA GLN A 47 0.851 6.151 5.276 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.935 4.543 7.544 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.629 6.240 7.856 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.687 5.713 6.608 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.325 4.068 7.091 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.386 3.651 9.039 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.541 4.820 10.355 1.00 0.00 H new ATOM 642 N MET A 48 4.053 6.353 6.031 1.00 0.00 N ATOM 643 CA MET A 48 5.201 7.244 6.027 1.00 0.00 C ATOM 644 C MET A 48 5.497 7.749 4.614 1.00 0.00 C ATOM 645 O MET A 48 5.680 8.948 4.405 1.00 0.00 O ATOM 646 CB MET A 48 6.424 6.503 6.571 1.00 0.00 C ATOM 647 CG MET A 48 6.279 6.231 8.069 1.00 0.00 C ATOM 648 SD MET A 48 7.879 6.288 8.858 1.00 0.00 S ATOM 649 CE MET A 48 8.002 4.602 9.432 1.00 0.00 C ATOM 0 H MET A 48 4.262 5.390 6.295 1.00 0.00 H new ATOM 0 HA MET A 48 4.974 8.102 6.660 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.550 5.561 6.037 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.322 7.094 6.390 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.616 6.970 8.519 1.00 0.00 H new ATOM 0 HG3 MET A 48 5.821 5.255 8.227 1.00 0.00 H new ATOM 0 HE1 MET A 48 8.950 4.463 9.952 1.00 0.00 H new ATOM 0 HE2 MET A 48 7.179 4.389 10.114 1.00 0.00 H new ATOM 0 HE3 MET A 48 7.952 3.923 8.581 1.00 0.00 H new ATOM 659 N SER A 49 5.534 6.811 3.679 1.00 0.00 N ATOM 660 CA SER A 49 5.805 7.146 2.292 1.00 0.00 C ATOM 661 C SER A 49 4.641 7.952 1.712 1.00 0.00 C ATOM 662 O SER A 49 4.804 8.657 0.717 1.00 0.00 O ATOM 663 CB SER A 49 6.047 5.887 1.458 1.00 0.00 C ATOM 664 OG SER A 49 5.978 6.151 0.059 1.00 0.00 O ATOM 0 H SER A 49 5.381 5.818 3.855 1.00 0.00 H new ATOM 0 HA SER A 49 6.711 7.751 2.257 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.026 5.474 1.701 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.308 5.130 1.721 1.00 0.00 H new ATOM 0 HG SER A 49 6.680 5.648 -0.404 1.00 0.00 H new ATOM 670 N ALA A 50 3.492 7.820 2.358 1.00 0.00 N ATOM 671 CA ALA A 50 2.301 8.527 1.919 1.00 0.00 C ATOM 672 C ALA A 50 2.659 9.984 1.619 1.00 0.00 C ATOM 673 O ALA A 50 2.694 10.818 2.523 1.00 0.00 O ATOM 674 CB ALA A 50 1.210 8.403 2.985 1.00 0.00 C ATOM 0 H ALA A 50 3.360 7.234 3.182 1.00 0.00 H new ATOM 0 HA ALA A 50 1.911 8.087 1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.317 8.934 2.655 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.971 7.351 3.140 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.564 8.836 3.920 1.00 0.00 H new ATOM 680 N GLN A 51 2.916 10.247 0.346 1.00 0.00 N ATOM 681 CA GLN A 51 3.271 11.589 -0.085 1.00 0.00 C ATOM 682 C GLN A 51 2.162 12.176 -0.960 1.00 0.00 C ATOM 683 O GLN A 51 2.417 12.619 -2.078 1.00 0.00 O ATOM 684 CB GLN A 51 4.611 11.591 -0.823 1.00 0.00 C ATOM 685 CG GLN A 51 5.088 13.021 -1.088 1.00 0.00 C ATOM 686 CD GLN A 51 6.610 13.073 -1.234 1.00 0.00 C ATOM 687 OE1 GLN A 51 7.327 13.550 -0.370 1.00 0.00 O ATOM 688 NE2 GLN A 51 7.062 12.556 -2.373 1.00 0.00 N ATOM 0 H GLN A 51 2.885 9.553 -0.401 1.00 0.00 H new ATOM 0 HA GLN A 51 3.380 12.217 0.799 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.356 11.059 -0.232 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.511 11.056 -1.767 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.619 13.402 -1.995 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.775 13.670 -0.270 1.00 0.00 H new ATOM 0 HE21 GLN A 51 6.407 12.173 -3.054 1.00 0.00 H new ATOM 0 HE22 GLN A 51 8.064 12.543 -2.565 1.00 0.00 H new ATOM 697 N CYS A 52 0.953 12.160 -0.417 1.00 0.00 N ATOM 698 CA CYS A 52 -0.196 12.686 -1.134 1.00 0.00 C ATOM 699 C CYS A 52 -0.777 13.848 -0.326 1.00 0.00 C ATOM 700 O CYS A 52 -1.471 13.633 0.666 1.00 0.00 O ATOM 701 CB CYS A 52 -1.240 11.600 -1.403 1.00 0.00 C ATOM 702 SG CYS A 52 -1.059 10.092 -0.382 1.00 0.00 S ATOM 0 H CYS A 52 0.745 11.791 0.511 1.00 0.00 H new ATOM 0 HA CYS A 52 0.118 13.047 -2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.232 12.019 -1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.188 11.318 -2.455 1.00 0.00 H new