USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 263 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 Single : A 3 THR OG1 : rot -63:sc= 0.764 USER MOD Single : A 4 ASN : amide:sc= -0.296 X(o=-0.3,f=-0.3) USER MOD Single : A 6 SER OG : rot 32:sc= 0.244 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.311 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0852) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0371 (180deg=-0.323) USER MOD Single : A 23 THR OG1 : rot 160:sc= -0.0342 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -109:sc= -1.95 (180deg=-4.77!) USER MOD Single : A 29 MET CE :methyl 160:sc= -0.493 (180deg=-1.42) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 3.777 -0.427 -1.151 1.00 1.00 N ATOM 16 CA PHE A 2 5.162 -0.933 -1.172 1.00 1.00 C ATOM 17 C PHE A 2 6.062 -0.199 -0.159 1.00 1.00 C ATOM 18 O PHE A 2 5.708 0.835 0.350 1.00 1.00 O ATOM 19 CB PHE A 2 5.632 -0.717 -2.576 1.00 1.00 C ATOM 20 CG PHE A 2 5.429 -1.926 -3.501 1.00 1.00 C ATOM 21 CD1 PHE A 2 4.158 -2.401 -3.783 1.00 1.00 C ATOM 22 CD2 PHE A 2 6.521 -2.555 -4.075 1.00 1.00 C ATOM 23 CE1 PHE A 2 3.983 -3.478 -4.627 1.00 1.00 C ATOM 24 CE2 PHE A 2 6.345 -3.630 -4.918 1.00 1.00 C ATOM 25 CZ PHE A 2 5.077 -4.095 -5.194 1.00 1.00 C ATOM 0 HA PHE A 2 5.207 -1.983 -0.881 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.105 0.140 -2.996 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.692 -0.462 -2.557 1.00 1.00 H new ATOM 0 HD1 PHE A 2 3.297 -1.924 -3.338 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.518 -2.200 -3.860 1.00 1.00 H new ATOM 0 HE1 PHE A 2 2.988 -3.838 -4.844 1.00 1.00 H new ATOM 0 HE2 PHE A 2 7.203 -4.110 -5.364 1.00 1.00 H new ATOM 0 HZ PHE A 2 4.941 -4.940 -5.853 1.00 1.00 H new ATOM 35 N THR A 3 7.205 -0.787 0.069 1.00 1.00 N ATOM 36 CA THR A 3 8.215 -0.204 1.018 1.00 1.00 C ATOM 37 C THR A 3 9.582 -0.364 0.359 1.00 1.00 C ATOM 38 O THR A 3 9.694 -0.913 -0.714 1.00 1.00 O ATOM 39 CB THR A 3 8.248 -0.948 2.384 1.00 1.00 C ATOM 40 OG1 THR A 3 8.819 -2.220 2.126 1.00 1.00 O ATOM 41 CG2 THR A 3 6.820 -1.240 2.894 1.00 1.00 C ATOM 0 H THR A 3 7.492 -1.663 -0.367 1.00 1.00 H new ATOM 0 HA THR A 3 7.952 0.835 1.216 1.00 1.00 H new ATOM 0 HB THR A 3 8.789 -0.342 3.111 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.242 -2.719 1.510 1.00 1.00 H new ATOM 0 HG21 THR A 3 6.874 -1.760 3.850 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.280 -0.302 3.022 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.296 -1.864 2.170 1.00 1.00 H new ATOM 49 N ASN A 4 10.582 0.119 1.038 1.00 1.00 N ATOM 50 CA ASN A 4 11.968 0.027 0.503 1.00 1.00 C ATOM 51 C ASN A 4 12.926 -0.474 1.579 1.00 1.00 C ATOM 52 O ASN A 4 14.090 -0.124 1.572 1.00 1.00 O ATOM 53 CB ASN A 4 12.342 1.416 0.026 1.00 1.00 C ATOM 54 CG ASN A 4 13.625 1.389 -0.812 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.686 0.770 -1.854 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.670 2.050 -0.392 1.00 1.00 N ATOM 0 H ASN A 4 10.499 0.576 1.946 1.00 1.00 H new ATOM 0 HA ASN A 4 12.030 -0.686 -0.319 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.527 1.831 -0.566 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.479 2.073 0.885 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.531 2.044 -0.939 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.625 2.572 0.483 1.00 1.00 H new ATOM 63 N VAL A 5 12.422 -1.287 2.477 1.00 1.00 N ATOM 64 CA VAL A 5 13.291 -1.816 3.549 1.00 1.00 C ATOM 65 C VAL A 5 13.296 -3.335 3.564 1.00 1.00 C ATOM 66 O VAL A 5 12.310 -3.969 3.241 1.00 1.00 O ATOM 67 CB VAL A 5 12.785 -1.289 4.875 1.00 1.00 C ATOM 68 CG1 VAL A 5 13.014 0.227 4.977 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.292 -1.604 5.089 1.00 1.00 C ATOM 0 H VAL A 5 11.451 -1.599 2.506 1.00 1.00 H new ATOM 0 HA VAL A 5 14.315 -1.488 3.370 1.00 1.00 H new ATOM 0 HB VAL A 5 13.351 -1.795 5.657 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.644 0.587 5.937 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.080 0.440 4.896 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.481 0.731 4.171 1.00 1.00 H new ATOM 0 HG21 VAL A 5 10.971 -1.208 6.052 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.705 -1.144 4.294 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.142 -2.683 5.072 1.00 1.00 H new ATOM 79 N SER A 6 14.430 -3.857 3.947 1.00 1.00 N ATOM 80 CA SER A 6 14.593 -5.335 4.016 1.00 1.00 C ATOM 81 C SER A 6 13.788 -5.885 5.200 1.00 1.00 C ATOM 82 O SER A 6 13.653 -5.209 6.204 1.00 1.00 O ATOM 83 CB SER A 6 16.084 -5.664 4.184 1.00 1.00 C ATOM 84 OG SER A 6 16.135 -7.085 4.164 1.00 1.00 O ATOM 0 H SER A 6 15.254 -3.319 4.216 1.00 1.00 H new ATOM 0 HA SER A 6 14.224 -5.796 3.100 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.679 -5.233 3.379 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.476 -5.265 5.119 1.00 1.00 H new ATOM 0 HG SER A 6 15.427 -7.430 3.581 1.00 1.00 H new ATOM 90 N CYS A 7 13.278 -7.082 5.053 1.00 1.00 N ATOM 91 CA CYS A 7 12.481 -7.704 6.163 1.00 1.00 C ATOM 92 C CYS A 7 12.934 -9.136 6.408 1.00 1.00 C ATOM 93 O CYS A 7 13.526 -9.758 5.548 1.00 1.00 O ATOM 94 CB CYS A 7 10.999 -7.717 5.797 1.00 1.00 C ATOM 95 SG CYS A 7 10.557 -8.420 4.192 1.00 1.00 S ATOM 0 H CYS A 7 13.377 -7.657 4.216 1.00 1.00 H new ATOM 0 HA CYS A 7 12.638 -7.113 7.066 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.464 -8.271 6.568 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.633 -6.691 5.830 1.00 1.00 H new ATOM 100 N SER A 8 12.631 -9.599 7.590 1.00 1.00 N ATOM 101 CA SER A 8 12.983 -10.972 8.001 1.00 1.00 C ATOM 102 C SER A 8 11.669 -11.705 8.328 1.00 1.00 C ATOM 103 O SER A 8 11.658 -12.577 9.176 1.00 1.00 O ATOM 104 CB SER A 8 13.908 -10.840 9.205 1.00 1.00 C ATOM 105 OG SER A 8 15.114 -10.322 8.661 1.00 1.00 O ATOM 0 H SER A 8 12.139 -9.060 8.303 1.00 1.00 H new ATOM 0 HA SER A 8 13.498 -11.547 7.232 1.00 1.00 H new ATOM 0 HB2 SER A 8 13.490 -10.171 9.957 1.00 1.00 H new ATOM 0 HB3 SER A 8 14.071 -11.802 9.690 1.00 1.00 H new ATOM 0 HG SER A 8 15.772 -10.203 9.378 1.00 1.00 H new ATOM 111 N ALA A 9 10.637 -11.295 7.615 1.00 1.00 N ATOM 112 CA ALA A 9 9.221 -11.827 7.705 1.00 1.00 C ATOM 113 C ALA A 9 8.193 -10.711 7.945 1.00 1.00 C ATOM 114 O ALA A 9 8.538 -9.605 8.313 1.00 1.00 O ATOM 115 CB ALA A 9 9.029 -12.846 8.864 1.00 1.00 C ATOM 0 H ALA A 9 10.728 -10.554 6.920 1.00 1.00 H new ATOM 0 HA ALA A 9 9.059 -12.310 6.742 1.00 1.00 H new ATOM 0 HB1 ALA A 9 7.995 -13.191 8.877 1.00 1.00 H new ATOM 0 HB2 ALA A 9 9.694 -13.697 8.714 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.263 -12.365 9.814 1.00 1.00 H new ATOM 121 N SER A 10 6.951 -11.069 7.712 1.00 1.00 N ATOM 122 CA SER A 10 5.782 -10.144 7.887 1.00 1.00 C ATOM 123 C SER A 10 5.853 -9.375 9.208 1.00 1.00 C ATOM 124 O SER A 10 5.485 -8.220 9.272 1.00 1.00 O ATOM 125 CB SER A 10 4.489 -10.968 7.826 1.00 1.00 C ATOM 126 OG SER A 10 4.511 -11.527 6.518 1.00 1.00 O ATOM 0 H SER A 10 6.690 -12.003 7.395 1.00 1.00 H new ATOM 0 HA SER A 10 5.802 -9.406 7.085 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.470 -11.742 8.593 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.608 -10.345 7.981 1.00 1.00 H new ATOM 0 HG SER A 10 3.713 -12.080 6.385 1.00 1.00 H new ATOM 132 N SER A 11 6.317 -10.048 10.231 1.00 1.00 N ATOM 133 CA SER A 11 6.454 -9.447 11.571 1.00 1.00 C ATOM 134 C SER A 11 7.321 -8.181 11.480 1.00 1.00 C ATOM 135 O SER A 11 6.973 -7.137 11.999 1.00 1.00 O ATOM 136 CB SER A 11 7.068 -10.536 12.446 1.00 1.00 C ATOM 137 OG SER A 11 8.264 -10.933 11.789 1.00 1.00 O ATOM 0 H SER A 11 6.614 -11.023 10.179 1.00 1.00 H new ATOM 0 HA SER A 11 5.505 -9.124 11.999 1.00 1.00 H new ATOM 0 HB2 SER A 11 7.278 -10.161 13.447 1.00 1.00 H new ATOM 0 HB3 SER A 11 6.385 -11.378 12.558 1.00 1.00 H new ATOM 0 HG SER A 11 8.706 -11.635 12.310 1.00 1.00 H new ATOM 143 N GLN A 12 8.431 -8.345 10.808 1.00 1.00 N ATOM 144 CA GLN A 12 9.432 -7.257 10.580 1.00 1.00 C ATOM 145 C GLN A 12 8.898 -6.191 9.597 1.00 1.00 C ATOM 146 O GLN A 12 9.584 -5.228 9.305 1.00 1.00 O ATOM 147 CB GLN A 12 10.691 -7.910 10.015 1.00 1.00 C ATOM 148 CG GLN A 12 11.124 -9.088 10.912 1.00 1.00 C ATOM 149 CD GLN A 12 12.078 -8.607 12.009 1.00 1.00 C ATOM 150 OE1 GLN A 12 13.155 -8.108 11.746 1.00 1.00 O ATOM 151 NE2 GLN A 12 11.714 -8.738 13.254 1.00 1.00 N ATOM 0 H GLN A 12 8.697 -9.235 10.387 1.00 1.00 H new ATOM 0 HA GLN A 12 9.641 -6.745 11.519 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.503 -8.264 9.001 1.00 1.00 H new ATOM 0 HB3 GLN A 12 11.494 -7.176 9.952 1.00 1.00 H new ATOM 0 HG2 GLN A 12 10.246 -9.551 11.363 1.00 1.00 H new ATOM 0 HG3 GLN A 12 11.612 -9.852 10.307 1.00 1.00 H new ATOM 0 HE21 GLN A 12 10.811 -9.156 13.480 1.00 1.00 H new ATOM 0 HE22 GLN A 12 12.332 -8.423 14.002 1.00 1.00 H new ATOM 160 N CYS A 13 7.696 -6.403 9.122 1.00 1.00 N ATOM 161 CA CYS A 13 7.044 -5.468 8.151 1.00 1.00 C ATOM 162 C CYS A 13 5.889 -4.661 8.717 1.00 1.00 C ATOM 163 O CYS A 13 5.745 -3.501 8.414 1.00 1.00 O ATOM 164 CB CYS A 13 6.546 -6.293 6.989 1.00 1.00 C ATOM 165 SG CYS A 13 5.762 -5.436 5.607 1.00 1.00 S ATOM 0 H CYS A 13 7.123 -7.208 9.374 1.00 1.00 H new ATOM 0 HA CYS A 13 7.796 -4.734 7.862 1.00 1.00 H new ATOM 0 HB2 CYS A 13 7.391 -6.857 6.595 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.832 -7.019 7.378 1.00 1.00 H new ATOM 170 N TRP A 14 5.082 -5.286 9.522 1.00 1.00 N ATOM 171 CA TRP A 14 3.913 -4.610 10.139 1.00 1.00 C ATOM 172 C TRP A 14 4.240 -3.226 10.740 1.00 1.00 C ATOM 173 O TRP A 14 3.524 -2.287 10.455 1.00 1.00 O ATOM 174 CB TRP A 14 3.347 -5.549 11.203 1.00 1.00 C ATOM 175 CG TRP A 14 3.025 -6.936 10.628 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.701 -7.199 9.333 1.00 1.00 C ATOM 177 CD2 TRP A 14 3.013 -8.089 11.329 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.510 -8.500 9.329 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.673 -9.137 10.478 1.00 1.00 C ATOM 180 CE3 TRP A 14 3.271 -8.345 12.676 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.591 -10.437 10.967 1.00 1.00 C ATOM 182 CZ3 TRP A 14 3.189 -9.646 13.167 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.848 -10.691 12.311 1.00 1.00 C ATOM 0 H TRP A 14 5.188 -6.266 9.785 1.00 1.00 H new ATOM 0 HA TRP A 14 3.180 -4.408 9.358 1.00 1.00 H new ATOM 0 HB2 TRP A 14 4.065 -5.651 12.017 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.443 -5.113 11.628 1.00 1.00 H new ATOM 0 HD1 TRP A 14 2.620 -6.507 8.508 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.248 -8.997 8.478 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.535 -7.534 13.339 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.328 -11.248 10.304 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 3.389 -9.844 14.210 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.783 -11.700 12.691 1.00 1.00 H new ATOM 194 N PRO A 15 5.281 -3.104 11.541 1.00 1.00 N ATOM 195 CA PRO A 15 5.772 -1.781 12.024 1.00 1.00 C ATOM 196 C PRO A 15 6.204 -0.868 10.870 1.00 1.00 C ATOM 197 O PRO A 15 5.997 0.322 10.928 1.00 1.00 O ATOM 198 CB PRO A 15 6.915 -2.130 12.983 1.00 1.00 C ATOM 199 CG PRO A 15 7.434 -3.469 12.410 1.00 1.00 C ATOM 200 CD PRO A 15 6.131 -4.207 12.081 1.00 1.00 C ATOM 0 HA PRO A 15 4.995 -1.203 12.525 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.689 -1.363 12.988 1.00 1.00 H new ATOM 0 HB3 PRO A 15 6.565 -2.236 14.010 1.00 1.00 H new ATOM 0 HG2 PRO A 15 8.053 -3.321 11.525 1.00 1.00 H new ATOM 0 HG3 PRO A 15 8.039 -4.014 13.134 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.284 -5.000 11.349 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.689 -4.669 12.964 1.00 1.00 H new ATOM 208 N VAL A 16 6.787 -1.461 9.852 1.00 1.00 N ATOM 209 CA VAL A 16 7.240 -0.626 8.684 1.00 1.00 C ATOM 210 C VAL A 16 5.965 -0.010 8.092 1.00 1.00 C ATOM 211 O VAL A 16 5.810 1.182 8.045 1.00 1.00 O ATOM 212 CB VAL A 16 7.957 -1.535 7.650 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.342 -0.714 6.407 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.232 -2.134 8.282 1.00 1.00 C ATOM 0 H VAL A 16 6.967 -2.462 9.776 1.00 1.00 H new ATOM 0 HA VAL A 16 7.946 0.152 8.975 1.00 1.00 H new ATOM 0 HB VAL A 16 7.282 -2.339 7.356 1.00 1.00 H new ATOM 0 HG11 VAL A 16 8.845 -1.359 5.686 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.443 -0.296 5.954 1.00 1.00 H new ATOM 0 HG13 VAL A 16 9.012 0.095 6.698 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.734 -2.772 7.554 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.902 -1.329 8.582 1.00 1.00 H new ATOM 0 HG23 VAL A 16 8.961 -2.725 9.157 1.00 1.00 H new ATOM 224 N CYS A 17 5.108 -0.894 7.661 1.00 1.00 N ATOM 225 CA CYS A 17 3.780 -0.583 7.050 1.00 1.00 C ATOM 226 C CYS A 17 3.064 0.459 7.893 1.00 1.00 C ATOM 227 O CYS A 17 2.467 1.383 7.386 1.00 1.00 O ATOM 228 CB CYS A 17 3.026 -1.910 7.011 1.00 1.00 C ATOM 229 SG CYS A 17 1.402 -2.115 6.241 1.00 1.00 S ATOM 0 H CYS A 17 5.292 -1.896 7.713 1.00 1.00 H new ATOM 0 HA CYS A 17 3.862 -0.164 6.047 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.689 -2.625 6.524 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.917 -2.231 8.047 1.00 1.00 H new ATOM 234 N LYS A 18 3.156 0.251 9.178 1.00 1.00 N ATOM 235 CA LYS A 18 2.529 1.171 10.156 1.00 1.00 C ATOM 236 C LYS A 18 3.163 2.554 10.118 1.00 1.00 C ATOM 237 O LYS A 18 2.472 3.550 10.199 1.00 1.00 O ATOM 238 CB LYS A 18 2.668 0.495 11.507 1.00 1.00 C ATOM 239 CG LYS A 18 1.967 1.265 12.623 1.00 1.00 C ATOM 240 CD LYS A 18 0.461 1.246 12.327 1.00 1.00 C ATOM 241 CE LYS A 18 -0.286 1.751 13.524 1.00 1.00 C ATOM 242 NZ LYS A 18 0.032 3.182 13.793 1.00 1.00 N ATOM 0 H LYS A 18 3.651 -0.537 9.595 1.00 1.00 H new ATOM 0 HA LYS A 18 1.479 1.349 9.924 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.254 -0.512 11.450 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.725 0.392 11.750 1.00 1.00 H new ATOM 0 HG2 LYS A 18 2.173 0.808 13.591 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.335 2.290 12.670 1.00 1.00 H new ATOM 0 HD2 LYS A 18 0.242 1.867 11.459 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.139 0.233 12.084 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -1.358 1.638 13.361 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -0.031 1.149 14.396 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -0.597 3.543 14.539 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.021 3.265 14.103 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -0.106 3.738 12.925 1.00 1.00 H new ATOM 256 N LYS A 19 4.461 2.576 9.992 1.00 1.00 N ATOM 257 CA LYS A 19 5.171 3.885 9.941 1.00 1.00 C ATOM 258 C LYS A 19 4.861 4.605 8.609 1.00 1.00 C ATOM 259 O LYS A 19 4.592 5.789 8.591 1.00 1.00 O ATOM 260 CB LYS A 19 6.685 3.615 10.077 1.00 1.00 C ATOM 261 CG LYS A 19 7.473 4.945 10.092 1.00 1.00 C ATOM 262 CD LYS A 19 8.979 4.636 10.238 1.00 1.00 C ATOM 263 CE LYS A 19 9.784 5.951 10.238 1.00 1.00 C ATOM 264 NZ LYS A 19 9.402 6.799 11.404 1.00 1.00 N ATOM 0 H LYS A 19 5.057 1.751 9.923 1.00 1.00 H new ATOM 0 HA LYS A 19 4.837 4.531 10.754 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.880 3.059 10.994 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.025 2.993 9.249 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.290 5.501 9.173 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.136 5.573 10.917 1.00 1.00 H new ATOM 0 HD2 LYS A 19 9.159 4.088 11.163 1.00 1.00 H new ATOM 0 HD3 LYS A 19 9.309 3.997 9.420 1.00 1.00 H new ATOM 0 HE2 LYS A 19 10.851 5.731 10.275 1.00 1.00 H new ATOM 0 HE3 LYS A 19 9.603 6.495 9.311 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 10.122 7.536 11.548 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 8.481 7.246 11.221 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 9.337 6.208 12.257 1.00 1.00 H new ATOM 278 N LEU A 20 4.905 3.852 7.541 1.00 1.00 N ATOM 279 CA LEU A 20 4.651 4.347 6.173 1.00 1.00 C ATOM 280 C LEU A 20 3.229 4.739 5.754 1.00 1.00 C ATOM 281 O LEU A 20 3.019 5.819 5.239 1.00 1.00 O ATOM 282 CB LEU A 20 5.173 3.274 5.237 1.00 1.00 C ATOM 283 CG LEU A 20 6.679 2.969 5.451 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.064 1.849 4.477 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.548 4.213 5.175 1.00 1.00 C ATOM 0 H LEU A 20 5.121 2.856 7.576 1.00 1.00 H new ATOM 0 HA LEU A 20 5.155 5.312 6.129 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.598 2.360 5.383 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.014 3.589 4.206 1.00 1.00 H new ATOM 0 HG LEU A 20 6.849 2.672 6.486 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.120 1.607 4.599 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.463 0.964 4.684 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.884 2.179 3.454 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.598 3.966 5.334 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.403 4.537 4.144 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.258 5.017 5.852 1.00 1.00 H new ATOM 297 N PHE A 21 2.298 3.851 5.985 1.00 1.00 N ATOM 298 CA PHE A 21 0.888 4.065 5.622 1.00 1.00 C ATOM 299 C PHE A 21 0.029 4.387 6.835 1.00 1.00 C ATOM 300 O PHE A 21 -0.805 5.265 6.783 1.00 1.00 O ATOM 301 CB PHE A 21 0.550 2.768 4.914 1.00 1.00 C ATOM 302 CG PHE A 21 1.525 2.628 3.719 1.00 1.00 C ATOM 303 CD1 PHE A 21 1.325 3.391 2.583 1.00 1.00 C ATOM 304 CD2 PHE A 21 2.615 1.782 3.773 1.00 1.00 C ATOM 305 CE1 PHE A 21 2.202 3.305 1.523 1.00 1.00 C ATOM 306 CE2 PHE A 21 3.488 1.694 2.713 1.00 1.00 C ATOM 307 CZ PHE A 21 3.283 2.456 1.588 1.00 1.00 C ATOM 0 H PHE A 21 2.478 2.951 6.430 1.00 1.00 H new ATOM 0 HA PHE A 21 0.701 4.932 4.988 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.651 1.922 5.593 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.483 2.777 4.568 1.00 1.00 H new ATOM 0 HD1 PHE A 21 0.477 4.058 2.526 1.00 1.00 H new ATOM 0 HD2 PHE A 21 2.784 1.183 4.656 1.00 1.00 H new ATOM 0 HE1 PHE A 21 2.040 3.905 0.640 1.00 1.00 H new ATOM 0 HE2 PHE A 21 4.335 1.026 2.765 1.00 1.00 H new ATOM 0 HZ PHE A 21 3.969 2.389 0.757 1.00 1.00 H new ATOM 317 N GLY A 22 0.273 3.656 7.890 1.00 1.00 N ATOM 318 CA GLY A 22 -0.478 3.846 9.158 1.00 1.00 C ATOM 319 C GLY A 22 -1.177 2.548 9.537 1.00 1.00 C ATOM 320 O GLY A 22 -2.077 2.571 10.356 1.00 1.00 O ATOM 0 H GLY A 22 0.978 2.920 7.923 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.202 4.150 9.953 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.210 4.645 9.042 1.00 1.00 H new ATOM 324 N THR A 23 -0.748 1.461 8.941 1.00 1.00 N ATOM 325 CA THR A 23 -1.390 0.138 9.270 1.00 1.00 C ATOM 326 C THR A 23 -0.360 -0.905 9.672 1.00 1.00 C ATOM 327 O THR A 23 0.785 -0.852 9.302 1.00 1.00 O ATOM 328 CB THR A 23 -2.208 -0.341 8.048 1.00 1.00 C ATOM 329 OG1 THR A 23 -2.608 -1.677 8.325 1.00 1.00 O ATOM 330 CG2 THR A 23 -1.373 -0.399 6.764 1.00 1.00 C ATOM 0 H THR A 23 0.004 1.426 8.253 1.00 1.00 H new ATOM 0 HA THR A 23 -2.051 0.274 10.126 1.00 1.00 H new ATOM 0 HB THR A 23 -3.033 0.354 7.895 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.372 -1.914 7.759 1.00 1.00 H new ATOM 0 HG21 THR A 23 -1.998 -0.741 5.939 1.00 1.00 H new ATOM 0 HG22 THR A 23 -0.985 0.594 6.537 1.00 1.00 H new ATOM 0 HG23 THR A 23 -0.542 -1.091 6.901 1.00 1.00 H new ATOM 338 N TYR A 24 -0.850 -1.855 10.417 1.00 1.00 N ATOM 339 CA TYR A 24 0.012 -2.972 10.919 1.00 1.00 C ATOM 340 C TYR A 24 -0.344 -4.270 10.178 1.00 1.00 C ATOM 341 O TYR A 24 -0.112 -5.357 10.672 1.00 1.00 O ATOM 342 CB TYR A 24 -0.233 -3.107 12.449 1.00 1.00 C ATOM 343 CG TYR A 24 1.083 -3.262 13.223 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.863 -2.161 13.476 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.512 -4.496 13.668 1.00 1.00 C ATOM 346 CE1 TYR A 24 3.053 -2.273 14.154 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.704 -4.615 14.354 1.00 1.00 C ATOM 348 CZ TYR A 24 3.482 -3.503 14.600 1.00 1.00 C ATOM 349 OH TYR A 24 4.676 -3.624 15.282 1.00 1.00 O ATOM 0 H TYR A 24 -1.827 -1.910 10.706 1.00 1.00 H new ATOM 0 HA TYR A 24 1.067 -2.769 10.737 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -0.767 -2.228 12.811 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -0.872 -3.969 12.641 1.00 1.00 H new ATOM 0 HD1 TYR A 24 1.536 -1.190 13.136 1.00 1.00 H new ATOM 0 HD2 TYR A 24 0.912 -5.374 13.478 1.00 1.00 H new ATOM 0 HE1 TYR A 24 3.653 -1.394 14.337 1.00 1.00 H new ATOM 0 HE2 TYR A 24 3.029 -5.585 14.700 1.00 1.00 H new ATOM 0 HH TYR A 24 4.822 -4.563 15.523 1.00 1.00 H new ATOM 359 N ARG A 25 -0.898 -4.107 9.002 1.00 1.00 N ATOM 360 CA ARG A 25 -1.314 -5.213 8.144 1.00 1.00 C ATOM 361 C ARG A 25 -0.533 -5.159 6.806 1.00 1.00 C ATOM 362 O ARG A 25 -1.047 -4.729 5.792 1.00 1.00 O ATOM 363 CB ARG A 25 -2.825 -5.025 7.996 1.00 1.00 C ATOM 364 CG ARG A 25 -3.329 -6.200 7.252 1.00 1.00 C ATOM 365 CD ARG A 25 -4.844 -6.118 7.037 1.00 1.00 C ATOM 366 NE ARG A 25 -5.250 -7.302 6.226 1.00 1.00 N ATOM 367 CZ ARG A 25 -6.094 -8.170 6.711 1.00 1.00 C ATOM 368 NH1 ARG A 25 -5.647 -9.125 7.476 1.00 1.00 N ATOM 369 NH2 ARG A 25 -7.360 -8.052 6.412 1.00 1.00 N ATOM 0 H ARG A 25 -1.080 -3.189 8.598 1.00 1.00 H new ATOM 0 HA ARG A 25 -1.099 -6.203 8.547 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -3.303 -4.951 8.973 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -3.050 -4.103 7.461 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -2.826 -6.265 6.287 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -3.086 -7.111 7.800 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.367 -6.112 7.994 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.108 -5.194 6.524 1.00 1.00 H new ATOM 0 HE ARG A 25 -4.867 -7.433 5.290 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.651 -9.185 7.687 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -6.293 -9.812 7.864 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.673 -7.291 5.809 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -8.036 -8.721 6.781 1.00 1.00 H new ATOM 383 N GLY A 26 0.694 -5.591 6.861 1.00 1.00 N ATOM 384 CA GLY A 26 1.586 -5.614 5.676 1.00 1.00 C ATOM 385 C GLY A 26 2.229 -7.003 5.636 1.00 1.00 C ATOM 386 O GLY A 26 2.026 -7.811 6.522 1.00 1.00 O ATOM 0 H GLY A 26 1.129 -5.942 7.714 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.022 -5.422 4.763 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.347 -4.837 5.749 1.00 1.00 H new ATOM 390 N LYS A 27 2.984 -7.245 4.600 1.00 1.00 N ATOM 391 CA LYS A 27 3.668 -8.572 4.459 1.00 1.00 C ATOM 392 C LYS A 27 5.110 -8.425 3.969 1.00 1.00 C ATOM 393 O LYS A 27 5.501 -7.385 3.474 1.00 1.00 O ATOM 394 CB LYS A 27 2.859 -9.448 3.484 1.00 1.00 C ATOM 395 CG LYS A 27 2.798 -8.811 2.090 1.00 1.00 C ATOM 396 CD LYS A 27 1.866 -9.606 1.150 1.00 1.00 C ATOM 397 CE LYS A 27 2.345 -11.063 0.921 1.00 1.00 C ATOM 398 NZ LYS A 27 2.056 -11.914 2.112 1.00 1.00 N ATOM 0 H LYS A 27 3.160 -6.585 3.843 1.00 1.00 H new ATOM 0 HA LYS A 27 3.712 -9.043 5.441 1.00 1.00 H new ATOM 0 HB2 LYS A 27 3.313 -10.437 3.416 1.00 1.00 H new ATOM 0 HB3 LYS A 27 1.848 -9.587 3.868 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.444 -7.783 2.173 1.00 1.00 H new ATOM 0 HG3 LYS A 27 3.800 -8.770 1.663 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.860 -9.621 1.570 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.803 -9.094 0.190 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.850 -11.479 0.044 1.00 1.00 H new ATOM 0 HE3 LYS A 27 3.415 -11.070 0.716 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 2.946 -12.147 2.597 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.432 -11.398 2.764 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.588 -12.791 1.807 1.00 1.00 H new ATOM 412 N CYS A 28 5.848 -9.493 4.126 1.00 1.00 N ATOM 413 CA CYS A 28 7.275 -9.542 3.708 1.00 1.00 C ATOM 414 C CYS A 28 7.513 -10.505 2.545 1.00 1.00 C ATOM 415 O CYS A 28 7.263 -11.692 2.667 1.00 1.00 O ATOM 416 CB CYS A 28 8.091 -9.980 4.896 1.00 1.00 C ATOM 417 SG CYS A 28 9.860 -10.259 4.640 1.00 1.00 S ATOM 0 H CYS A 28 5.506 -10.360 4.541 1.00 1.00 H new ATOM 0 HA CYS A 28 7.567 -8.550 3.363 1.00 1.00 H new ATOM 0 HB2 CYS A 28 7.979 -9.227 5.676 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.657 -10.904 5.279 1.00 1.00 H new ATOM 422 N MET A 29 7.982 -9.964 1.452 1.00 1.00 N ATOM 423 CA MET A 29 8.261 -10.804 0.248 1.00 1.00 C ATOM 424 C MET A 29 9.484 -10.215 -0.427 1.00 1.00 C ATOM 425 O MET A 29 9.742 -9.034 -0.308 1.00 1.00 O ATOM 426 CB MET A 29 7.062 -10.802 -0.719 1.00 1.00 C ATOM 427 CG MET A 29 6.604 -9.401 -1.100 1.00 1.00 C ATOM 428 SD MET A 29 5.504 -9.337 -2.536 1.00 1.00 S ATOM 429 CE MET A 29 3.945 -9.740 -1.709 1.00 1.00 C ATOM 0 H MET A 29 8.185 -8.971 1.340 1.00 1.00 H new ATOM 0 HA MET A 29 8.433 -11.840 0.539 1.00 1.00 H new ATOM 0 HB2 MET A 29 7.331 -11.348 -1.623 1.00 1.00 H new ATOM 0 HB3 MET A 29 6.231 -11.337 -0.259 1.00 1.00 H new ATOM 0 HG2 MET A 29 6.094 -8.954 -0.247 1.00 1.00 H new ATOM 0 HG3 MET A 29 7.482 -8.788 -1.303 1.00 1.00 H new ATOM 0 HE1 MET A 29 3.110 -9.411 -2.327 1.00 1.00 H new ATOM 0 HE2 MET A 29 3.882 -10.817 -1.557 1.00 1.00 H new ATOM 0 HE3 MET A 29 3.903 -9.234 -0.744 1.00 1.00 H new ATOM 439 N ASN A 30 10.184 -11.058 -1.141 1.00 1.00 N ATOM 440 CA ASN A 30 11.428 -10.634 -1.867 1.00 1.00 C ATOM 441 C ASN A 30 12.296 -9.874 -0.837 1.00 1.00 C ATOM 442 O ASN A 30 12.848 -8.827 -1.106 1.00 1.00 O ATOM 443 CB ASN A 30 11.030 -9.712 -3.048 1.00 1.00 C ATOM 444 CG ASN A 30 9.998 -10.427 -3.928 1.00 1.00 C ATOM 445 OD1 ASN A 30 10.282 -11.426 -4.557 1.00 1.00 O ATOM 446 ND2 ASN A 30 8.787 -9.946 -3.995 1.00 1.00 N ATOM 0 H ASN A 30 9.944 -12.043 -1.256 1.00 1.00 H new ATOM 0 HA ASN A 30 11.980 -11.481 -2.275 1.00 1.00 H new ATOM 0 HB2 ASN A 30 10.616 -8.777 -2.670 1.00 1.00 H new ATOM 0 HB3 ASN A 30 11.911 -9.456 -3.637 1.00 1.00 H new ATOM 0 HD21 ASN A 30 8.086 -10.409 -4.573 1.00 1.00 H new ATOM 0 HD22 ASN A 30 8.542 -9.107 -3.469 1.00 1.00 H new ATOM 453 N SER A 31 12.363 -10.487 0.317 1.00 1.00 N ATOM 454 CA SER A 31 13.129 -9.971 1.503 1.00 1.00 C ATOM 455 C SER A 31 12.929 -8.459 1.733 1.00 1.00 C ATOM 456 O SER A 31 13.801 -7.791 2.254 1.00 1.00 O ATOM 457 CB SER A 31 14.626 -10.283 1.280 1.00 1.00 C ATOM 458 OG SER A 31 14.668 -11.696 1.164 1.00 1.00 O ATOM 0 H SER A 31 11.892 -11.374 0.497 1.00 1.00 H new ATOM 0 HA SER A 31 12.753 -10.467 2.398 1.00 1.00 H new ATOM 0 HB2 SER A 31 15.005 -9.797 0.381 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.235 -9.933 2.113 1.00 1.00 H new ATOM 0 HG SER A 31 15.593 -11.985 1.017 1.00 1.00 H new ATOM 464 N LYS A 32 11.772 -7.977 1.340 1.00 1.00 N ATOM 465 CA LYS A 32 11.412 -6.530 1.489 1.00 1.00 C ATOM 466 C LYS A 32 9.973 -6.432 1.993 1.00 1.00 C ATOM 467 O LYS A 32 9.141 -7.253 1.643 1.00 1.00 O ATOM 468 CB LYS A 32 11.536 -5.822 0.130 1.00 1.00 C ATOM 469 CG LYS A 32 13.030 -5.693 -0.251 1.00 1.00 C ATOM 470 CD LYS A 32 13.183 -4.999 -1.625 1.00 1.00 C ATOM 471 CE LYS A 32 12.600 -5.873 -2.758 1.00 1.00 C ATOM 472 NZ LYS A 32 12.797 -5.198 -4.072 1.00 1.00 N ATOM 0 H LYS A 32 11.042 -8.545 0.910 1.00 1.00 H new ATOM 0 HA LYS A 32 12.086 -6.051 2.199 1.00 1.00 H new ATOM 0 HB2 LYS A 32 11.002 -6.385 -0.635 1.00 1.00 H new ATOM 0 HB3 LYS A 32 11.076 -4.835 0.179 1.00 1.00 H new ATOM 0 HG2 LYS A 32 13.558 -5.121 0.512 1.00 1.00 H new ATOM 0 HG3 LYS A 32 13.489 -6.681 -0.283 1.00 1.00 H new ATOM 0 HD2 LYS A 32 12.675 -4.035 -1.607 1.00 1.00 H new ATOM 0 HD3 LYS A 32 14.237 -4.801 -1.820 1.00 1.00 H new ATOM 0 HE2 LYS A 32 13.087 -6.848 -2.764 1.00 1.00 H new ATOM 0 HE3 LYS A 32 11.538 -6.048 -2.585 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 12.403 -5.791 -4.830 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 12.313 -4.278 -4.065 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 13.813 -5.053 -4.239 1.00 1.00 H new ATOM 486 N CYS A 33 9.711 -5.432 2.803 1.00 1.00 N ATOM 487 CA CYS A 33 8.323 -5.280 3.337 1.00 1.00 C ATOM 488 C CYS A 33 7.309 -4.789 2.294 1.00 1.00 C ATOM 489 O CYS A 33 7.664 -4.295 1.240 1.00 1.00 O ATOM 490 CB CYS A 33 8.394 -4.317 4.534 1.00 1.00 C ATOM 491 SG CYS A 33 6.858 -3.765 5.313 1.00 1.00 S ATOM 0 H CYS A 33 10.383 -4.730 3.111 1.00 1.00 H new ATOM 0 HA CYS A 33 7.958 -6.262 3.637 1.00 1.00 H new ATOM 0 HB2 CYS A 33 8.999 -4.795 5.304 1.00 1.00 H new ATOM 0 HB3 CYS A 33 8.935 -3.428 4.209 1.00 1.00 H new ATOM 496 N ARG A 34 6.059 -4.963 2.625 1.00 1.00 N ATOM 497 CA ARG A 34 4.944 -4.529 1.753 1.00 1.00 C ATOM 498 C ARG A 34 3.816 -4.119 2.696 1.00 1.00 C ATOM 499 O ARG A 34 3.704 -4.634 3.791 1.00 1.00 O ATOM 500 CB ARG A 34 4.497 -5.678 0.891 1.00 1.00 C ATOM 501 CG ARG A 34 3.556 -5.135 -0.180 1.00 1.00 C ATOM 502 CD ARG A 34 3.188 -6.227 -1.185 1.00 1.00 C ATOM 503 NE ARG A 34 4.461 -6.731 -1.787 1.00 1.00 N ATOM 504 CZ ARG A 34 4.732 -6.558 -3.050 1.00 1.00 C ATOM 505 NH1 ARG A 34 3.799 -6.711 -3.949 1.00 1.00 N ATOM 506 NH2 ARG A 34 5.957 -6.236 -3.371 1.00 1.00 N ATOM 0 H ARG A 34 5.761 -5.404 3.495 1.00 1.00 H new ATOM 0 HA ARG A 34 5.238 -3.711 1.095 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.357 -6.164 0.430 1.00 1.00 H new ATOM 0 HB3 ARG A 34 3.991 -6.431 1.495 1.00 1.00 H new ATOM 0 HG2 ARG A 34 2.652 -4.746 0.288 1.00 1.00 H new ATOM 0 HG3 ARG A 34 4.031 -4.302 -0.699 1.00 1.00 H new ATOM 0 HD2 ARG A 34 2.650 -7.037 -0.692 1.00 1.00 H new ATOM 0 HD3 ARG A 34 2.529 -5.831 -1.958 1.00 1.00 H new ATOM 0 HE ARG A 34 5.132 -7.221 -1.196 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.854 -6.967 -3.664 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.015 -6.575 -4.936 1.00 1.00 H new ATOM 0 HH21 ARG A 34 6.663 -6.128 -2.643 1.00 1.00 H new ATOM 0 HH22 ARG A 34 6.207 -6.092 -4.349 1.00 1.00 H new ATOM 520 N CYS A 35 3.017 -3.207 2.226 1.00 1.00 N ATOM 521 CA CYS A 35 1.865 -2.710 3.044 1.00 1.00 C ATOM 522 C CYS A 35 0.596 -2.820 2.201 1.00 1.00 C ATOM 523 O CYS A 35 0.668 -3.038 1.005 1.00 1.00 O ATOM 524 CB CYS A 35 2.111 -1.241 3.453 1.00 1.00 C ATOM 525 SG CYS A 35 1.160 -0.651 4.872 1.00 1.00 S ATOM 0 H CYS A 35 3.108 -2.778 1.305 1.00 1.00 H new ATOM 0 HA CYS A 35 1.759 -3.305 3.951 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.171 -1.117 3.673 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.887 -0.603 2.598 1.00 1.00 H new ATOM 530 N TYR A 36 -0.530 -2.664 2.842 1.00 1.00 N ATOM 531 CA TYR A 36 -1.839 -2.751 2.128 1.00 1.00 C ATOM 532 C TYR A 36 -2.481 -1.353 2.125 1.00 1.00 C ATOM 533 O TYR A 36 -2.755 -0.825 1.065 1.00 1.00 O ATOM 534 CB TYR A 36 -2.742 -3.755 2.874 1.00 1.00 C ATOM 535 CG TYR A 36 -2.151 -5.186 2.997 1.00 1.00 C ATOM 536 CD1 TYR A 36 -1.008 -5.616 2.343 1.00 1.00 C ATOM 537 CD2 TYR A 36 -2.802 -6.084 3.821 1.00 1.00 C ATOM 538 CE1 TYR A 36 -0.534 -6.899 2.512 1.00 1.00 C ATOM 539 CE2 TYR A 36 -2.328 -7.366 3.994 1.00 1.00 C ATOM 540 CZ TYR A 36 -1.189 -7.783 3.338 1.00 1.00 C ATOM 541 OH TYR A 36 -0.718 -9.068 3.517 1.00 1.00 O ATOM 0 H TYR A 36 -0.601 -2.478 3.842 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.704 -3.089 1.101 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.941 -3.371 3.874 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.701 -3.815 2.358 1.00 1.00 H new ATOM 0 HD1 TYR A 36 -0.480 -4.936 1.691 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.698 -5.775 4.339 1.00 1.00 H new ATOM 0 HE1 TYR A 36 0.359 -7.213 1.992 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.852 -8.048 4.647 1.00 1.00 H new ATOM 0 HH TYR A 36 -1.307 -9.549 4.135 1.00 1.00 H new