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 Set 1.1: A 6 SER OG : rot 52:sc= 0.361 USER MOD Set 1.2: A 31 SER OG : rot -32:sc= 0.519 USER MOD Set 2.1: A 10 SER OG : rot 100:sc= -0.0223 USER MOD Set 2.2: A 27 LYS NZ :NH3+ 168:sc= 0.065 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -46:sc= -0.0545 USER MOD Single : A 4 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.38) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.201 USER MOD Single : A 12 GLN : amide:sc= -0.891 X(o=-0.89,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.136) USER MOD Single : A 19 LYS NZ :NH3+ -118:sc= -1.49 (180deg=-2.97!) USER MOD Single : A 23 THR OG1 : rot 122:sc= 1.38 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.163 K(o=-0.16,f=-1.5) USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= 1.16 (180deg=0.885) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.445 USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 3.915 -0.960 -1.229 1.00 1.00 N ATOM 16 CA PHE A 2 5.257 -1.533 -1.023 1.00 1.00 C ATOM 17 C PHE A 2 6.164 -0.571 -0.255 1.00 1.00 C ATOM 18 O PHE A 2 5.849 0.582 -0.072 1.00 1.00 O ATOM 19 CB PHE A 2 5.791 -1.827 -2.394 1.00 1.00 C ATOM 20 CG PHE A 2 5.824 -3.339 -2.582 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.735 -4.106 -1.873 1.00 1.00 C ATOM 22 CD2 PHE A 2 4.949 -3.970 -3.447 1.00 1.00 C ATOM 23 CE1 PHE A 2 6.771 -5.477 -2.028 1.00 1.00 C ATOM 24 CE2 PHE A 2 4.984 -5.342 -3.603 1.00 1.00 C ATOM 25 CZ PHE A 2 5.895 -6.095 -2.894 1.00 1.00 C ATOM 0 HA PHE A 2 5.215 -2.438 -0.416 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.162 -1.364 -3.154 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.791 -1.408 -2.510 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.423 -3.626 -1.193 1.00 1.00 H new ATOM 0 HD2 PHE A 2 4.233 -3.385 -4.005 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.485 -6.065 -1.471 1.00 1.00 H new ATOM 0 HE2 PHE A 2 4.297 -5.825 -4.281 1.00 1.00 H new ATOM 0 HZ PHE A 2 5.922 -7.168 -3.017 1.00 1.00 H new ATOM 35 N THR A 3 7.272 -1.121 0.155 1.00 1.00 N ATOM 36 CA THR A 3 8.295 -0.346 0.925 1.00 1.00 C ATOM 37 C THR A 3 9.657 -0.607 0.289 1.00 1.00 C ATOM 38 O THR A 3 9.766 -1.354 -0.658 1.00 1.00 O ATOM 39 CB THR A 3 8.312 -0.799 2.405 1.00 1.00 C ATOM 40 OG1 THR A 3 8.798 -2.128 2.370 1.00 1.00 O ATOM 41 CG2 THR A 3 6.864 -0.923 2.957 1.00 1.00 C ATOM 0 H THR A 3 7.520 -2.096 -0.013 1.00 1.00 H new ATOM 0 HA THR A 3 8.056 0.717 0.898 1.00 1.00 H new ATOM 0 HB THR A 3 8.890 -0.099 3.008 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.333 -2.628 1.667 1.00 1.00 H new ATOM 0 HG21 THR A 3 6.898 -1.243 3.999 1.00 1.00 H new ATOM 0 HG22 THR A 3 6.365 0.044 2.890 1.00 1.00 H new ATOM 0 HG23 THR A 3 6.312 -1.657 2.370 1.00 1.00 H new ATOM 49 N ASN A 4 10.655 0.014 0.848 1.00 1.00 N ATOM 50 CA ASN A 4 12.041 -0.146 0.323 1.00 1.00 C ATOM 51 C ASN A 4 12.998 -0.583 1.434 1.00 1.00 C ATOM 52 O ASN A 4 14.177 -0.286 1.383 1.00 1.00 O ATOM 53 CB ASN A 4 12.444 1.189 -0.263 1.00 1.00 C ATOM 54 CG ASN A 4 13.735 1.067 -1.088 1.00 1.00 C ATOM 55 OD1 ASN A 4 13.795 0.356 -2.070 1.00 1.00 O ATOM 56 ND2 ASN A 4 14.787 1.745 -0.719 1.00 1.00 N ATOM 0 H ASN A 4 10.571 0.632 1.655 1.00 1.00 H new ATOM 0 HA ASN A 4 12.083 -0.924 -0.440 1.00 1.00 H new ATOM 0 HB2 ASN A 4 11.641 1.570 -0.894 1.00 1.00 H new ATOM 0 HB3 ASN A 4 12.589 1.912 0.539 1.00 1.00 H new ATOM 0 HD21 ASN A 4 15.652 1.675 -1.255 1.00 1.00 H new ATOM 0 HD22 ASN A 4 14.744 2.345 0.105 1.00 1.00 H new ATOM 63 N VAL A 5 12.473 -1.283 2.411 1.00 1.00 N ATOM 64 CA VAL A 5 13.328 -1.751 3.526 1.00 1.00 C ATOM 65 C VAL A 5 13.287 -3.271 3.612 1.00 1.00 C ATOM 66 O VAL A 5 12.295 -3.886 3.280 1.00 1.00 O ATOM 67 CB VAL A 5 12.816 -1.139 4.813 1.00 1.00 C ATOM 68 CG1 VAL A 5 13.056 0.379 4.817 1.00 1.00 C ATOM 69 CG2 VAL A 5 11.319 -1.424 5.039 1.00 1.00 C ATOM 0 H VAL A 5 11.490 -1.546 2.477 1.00 1.00 H new ATOM 0 HA VAL A 5 14.361 -1.446 3.358 1.00 1.00 H new ATOM 0 HB VAL A 5 13.372 -1.603 5.628 1.00 1.00 H new ATOM 0 HG11 VAL A 5 12.682 0.804 5.749 1.00 1.00 H new ATOM 0 HG12 VAL A 5 14.124 0.579 4.730 1.00 1.00 H new ATOM 0 HG13 VAL A 5 12.532 0.832 3.976 1.00 1.00 H new ATOM 0 HG21 VAL A 5 10.998 -0.965 5.974 1.00 1.00 H new ATOM 0 HG22 VAL A 5 10.741 -1.008 4.214 1.00 1.00 H new ATOM 0 HG23 VAL A 5 11.157 -2.501 5.089 1.00 1.00 H new ATOM 79 N SER A 6 14.382 -3.821 4.062 1.00 1.00 N ATOM 80 CA SER A 6 14.474 -5.303 4.196 1.00 1.00 C ATOM 81 C SER A 6 13.611 -5.819 5.359 1.00 1.00 C ATOM 82 O SER A 6 13.375 -5.101 6.311 1.00 1.00 O ATOM 83 CB SER A 6 15.947 -5.688 4.417 1.00 1.00 C ATOM 84 OG SER A 6 15.945 -7.109 4.437 1.00 1.00 O ATOM 0 H SER A 6 15.217 -3.308 4.343 1.00 1.00 H new ATOM 0 HA SER A 6 14.097 -5.763 3.283 1.00 1.00 H new ATOM 0 HB2 SER A 6 16.582 -5.303 3.619 1.00 1.00 H new ATOM 0 HB3 SER A 6 16.328 -5.279 5.353 1.00 1.00 H new ATOM 0 HG SER A 6 15.484 -7.447 3.641 1.00 1.00 H new ATOM 90 N CYS A 7 13.175 -7.049 5.239 1.00 1.00 N ATOM 91 CA CYS A 7 12.334 -7.678 6.309 1.00 1.00 C ATOM 92 C CYS A 7 12.851 -9.074 6.616 1.00 1.00 C ATOM 93 O CYS A 7 13.519 -9.690 5.805 1.00 1.00 O ATOM 94 CB CYS A 7 10.872 -7.797 5.857 1.00 1.00 C ATOM 95 SG CYS A 7 10.541 -8.568 4.256 1.00 1.00 S ATOM 0 H CYS A 7 13.367 -7.651 4.438 1.00 1.00 H new ATOM 0 HA CYS A 7 12.390 -7.045 7.194 1.00 1.00 H new ATOM 0 HB2 CYS A 7 10.332 -8.361 6.618 1.00 1.00 H new ATOM 0 HB3 CYS A 7 10.445 -6.794 5.840 1.00 1.00 H new ATOM 100 N SER A 8 12.512 -9.522 7.795 1.00 1.00 N ATOM 101 CA SER A 8 12.913 -10.861 8.271 1.00 1.00 C ATOM 102 C SER A 8 11.620 -11.635 8.583 1.00 1.00 C ATOM 103 O SER A 8 11.600 -12.454 9.480 1.00 1.00 O ATOM 104 CB SER A 8 13.783 -10.631 9.499 1.00 1.00 C ATOM 105 OG SER A 8 14.993 -10.072 8.998 1.00 1.00 O ATOM 0 H SER A 8 11.955 -8.990 8.464 1.00 1.00 H new ATOM 0 HA SER A 8 13.482 -11.445 7.548 1.00 1.00 H new ATOM 0 HB2 SER A 8 13.299 -9.955 10.204 1.00 1.00 H new ATOM 0 HB3 SER A 8 13.970 -11.564 10.030 1.00 1.00 H new ATOM 0 HG SER A 8 15.605 -9.895 9.743 1.00 1.00 H new ATOM 111 N ALA A 9 10.611 -11.311 7.799 1.00 1.00 N ATOM 112 CA ALA A 9 9.216 -11.889 7.842 1.00 1.00 C ATOM 113 C ALA A 9 8.171 -10.789 8.062 1.00 1.00 C ATOM 114 O ALA A 9 8.488 -9.709 8.521 1.00 1.00 O ATOM 115 CB ALA A 9 9.019 -12.914 8.993 1.00 1.00 C ATOM 0 H ALA A 9 10.711 -10.607 7.068 1.00 1.00 H new ATOM 0 HA ALA A 9 9.087 -12.384 6.880 1.00 1.00 H new ATOM 0 HB1 ALA A 9 7.997 -13.293 8.971 1.00 1.00 H new ATOM 0 HB2 ALA A 9 9.716 -13.742 8.866 1.00 1.00 H new ATOM 0 HB3 ALA A 9 9.205 -12.427 9.950 1.00 1.00 H new ATOM 121 N SER A 10 6.952 -11.128 7.704 1.00 1.00 N ATOM 122 CA SER A 10 5.770 -10.212 7.831 1.00 1.00 C ATOM 123 C SER A 10 5.802 -9.402 9.132 1.00 1.00 C ATOM 124 O SER A 10 5.578 -8.210 9.129 1.00 1.00 O ATOM 125 CB SER A 10 4.489 -11.056 7.771 1.00 1.00 C ATOM 126 OG SER A 10 4.569 -11.692 6.504 1.00 1.00 O ATOM 0 H SER A 10 6.721 -12.041 7.313 1.00 1.00 H new ATOM 0 HA SER A 10 5.799 -9.496 7.009 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.449 -11.782 8.583 1.00 1.00 H new ATOM 0 HB3 SER A 10 3.596 -10.436 7.853 1.00 1.00 H new ATOM 0 HG SER A 10 4.892 -12.610 6.619 1.00 1.00 H new ATOM 132 N SER A 11 6.069 -10.089 10.212 1.00 1.00 N ATOM 133 CA SER A 11 6.148 -9.482 11.560 1.00 1.00 C ATOM 134 C SER A 11 6.985 -8.190 11.590 1.00 1.00 C ATOM 135 O SER A 11 6.571 -7.182 12.131 1.00 1.00 O ATOM 136 CB SER A 11 6.718 -10.577 12.457 1.00 1.00 C ATOM 137 OG SER A 11 7.951 -10.980 11.871 1.00 1.00 O ATOM 0 H SER A 11 6.243 -11.094 10.205 1.00 1.00 H new ATOM 0 HA SER A 11 5.167 -9.154 11.904 1.00 1.00 H new ATOM 0 HB2 SER A 11 6.873 -10.206 13.470 1.00 1.00 H new ATOM 0 HB3 SER A 11 6.029 -11.419 12.527 1.00 1.00 H new ATOM 0 HG SER A 11 8.357 -11.685 12.417 1.00 1.00 H new ATOM 143 N GLN A 12 8.143 -8.289 10.991 1.00 1.00 N ATOM 144 CA GLN A 12 9.129 -7.168 10.894 1.00 1.00 C ATOM 145 C GLN A 12 8.656 -6.047 9.951 1.00 1.00 C ATOM 146 O GLN A 12 9.204 -4.962 9.955 1.00 1.00 O ATOM 147 CB GLN A 12 10.435 -7.776 10.387 1.00 1.00 C ATOM 148 CG GLN A 12 10.812 -8.998 11.258 1.00 1.00 C ATOM 149 CD GLN A 12 11.598 -8.563 12.500 1.00 1.00 C ATOM 150 OE1 GLN A 12 11.125 -7.798 13.318 1.00 1.00 O ATOM 151 NE2 GLN A 12 12.804 -9.027 12.684 1.00 1.00 N ATOM 0 H GLN A 12 8.461 -9.148 10.542 1.00 1.00 H new ATOM 0 HA GLN A 12 9.253 -6.702 11.872 1.00 1.00 H new ATOM 0 HB2 GLN A 12 10.327 -8.079 9.346 1.00 1.00 H new ATOM 0 HB3 GLN A 12 11.231 -7.033 10.422 1.00 1.00 H new ATOM 0 HG2 GLN A 12 9.908 -9.526 11.561 1.00 1.00 H new ATOM 0 HG3 GLN A 12 11.408 -9.697 10.672 1.00 1.00 H new ATOM 0 HE21 GLN A 12 13.212 -9.670 12.005 1.00 1.00 H new ATOM 0 HE22 GLN A 12 13.338 -8.747 13.507 1.00 1.00 H new ATOM 160 N CYS A 13 7.650 -6.359 9.179 1.00 1.00 N ATOM 161 CA CYS A 13 7.060 -5.396 8.198 1.00 1.00 C ATOM 162 C CYS A 13 5.882 -4.624 8.756 1.00 1.00 C ATOM 163 O CYS A 13 5.695 -3.478 8.430 1.00 1.00 O ATOM 164 CB CYS A 13 6.607 -6.174 6.995 1.00 1.00 C ATOM 165 SG CYS A 13 5.895 -5.278 5.601 1.00 1.00 S ATOM 0 H CYS A 13 7.196 -7.273 9.187 1.00 1.00 H new ATOM 0 HA CYS A 13 7.828 -4.665 7.947 1.00 1.00 H new ATOM 0 HB2 CYS A 13 7.464 -6.736 6.623 1.00 1.00 H new ATOM 0 HB3 CYS A 13 5.869 -6.902 7.331 1.00 1.00 H new ATOM 170 N TRP A 14 5.112 -5.268 9.576 1.00 1.00 N ATOM 171 CA TRP A 14 3.925 -4.625 10.190 1.00 1.00 C ATOM 172 C TRP A 14 4.216 -3.211 10.756 1.00 1.00 C ATOM 173 O TRP A 14 3.513 -2.282 10.410 1.00 1.00 O ATOM 174 CB TRP A 14 3.417 -5.573 11.285 1.00 1.00 C ATOM 175 CG TRP A 14 3.097 -6.974 10.738 1.00 1.00 C ATOM 176 CD1 TRP A 14 2.950 -7.306 9.428 1.00 1.00 C ATOM 177 CD2 TRP A 14 2.909 -8.078 11.492 1.00 1.00 C ATOM 178 NE1 TRP A 14 2.681 -8.594 9.470 1.00 1.00 N ATOM 179 CE2 TRP A 14 2.633 -9.158 10.664 1.00 1.00 C ATOM 180 CE3 TRP A 14 2.951 -8.258 12.874 1.00 1.00 C ATOM 181 CZ2 TRP A 14 2.400 -10.418 11.207 1.00 1.00 C ATOM 182 CZ3 TRP A 14 2.720 -9.517 13.421 1.00 1.00 C ATOM 183 CH2 TRP A 14 2.444 -10.599 12.587 1.00 1.00 C ATOM 0 H TRP A 14 5.259 -6.238 9.854 1.00 1.00 H new ATOM 0 HA TRP A 14 3.167 -4.464 9.423 1.00 1.00 H new ATOM 0 HB2 TRP A 14 4.169 -5.654 12.070 1.00 1.00 H new ATOM 0 HB3 TRP A 14 2.523 -5.150 11.743 1.00 1.00 H new ATOM 0 HD1 TRP A 14 3.034 -6.667 8.561 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.517 -9.132 8.619 1.00 1.00 H new ATOM 0 HE3 TRP A 14 3.163 -7.420 13.521 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.185 -11.255 10.559 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 2.755 -9.655 14.492 1.00 1.00 H new ATOM 0 HH2 TRP A 14 2.265 -11.576 13.010 1.00 1.00 H new ATOM 194 N PRO A 15 5.226 -3.064 11.593 1.00 1.00 N ATOM 195 CA PRO A 15 5.655 -1.730 12.096 1.00 1.00 C ATOM 196 C PRO A 15 6.099 -0.819 10.945 1.00 1.00 C ATOM 197 O PRO A 15 5.856 0.364 10.980 1.00 1.00 O ATOM 198 CB PRO A 15 6.776 -2.043 13.093 1.00 1.00 C ATOM 199 CG PRO A 15 7.365 -3.355 12.528 1.00 1.00 C ATOM 200 CD PRO A 15 6.101 -4.140 12.154 1.00 1.00 C ATOM 0 HA PRO A 15 4.850 -1.174 12.577 1.00 1.00 H new ATOM 0 HB2 PRO A 15 7.520 -1.247 13.131 1.00 1.00 H new ATOM 0 HB3 PRO A 15 6.395 -2.172 14.106 1.00 1.00 H new ATOM 0 HG2 PRO A 15 8.004 -3.176 11.663 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.969 -3.882 13.267 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.307 -4.922 11.423 1.00 1.00 H new ATOM 0 HD3 PRO A 15 5.649 -4.624 13.020 1.00 1.00 H new ATOM 208 N VAL A 16 6.736 -1.402 9.956 1.00 1.00 N ATOM 209 CA VAL A 16 7.206 -0.570 8.794 1.00 1.00 C ATOM 210 C VAL A 16 5.954 0.024 8.137 1.00 1.00 C ATOM 211 O VAL A 16 5.819 1.224 8.025 1.00 1.00 O ATOM 212 CB VAL A 16 7.983 -1.481 7.803 1.00 1.00 C ATOM 213 CG1 VAL A 16 8.363 -0.690 6.541 1.00 1.00 C ATOM 214 CG2 VAL A 16 9.272 -1.989 8.479 1.00 1.00 C ATOM 0 H VAL A 16 6.949 -2.398 9.899 1.00 1.00 H new ATOM 0 HA VAL A 16 7.876 0.231 9.107 1.00 1.00 H new ATOM 0 HB VAL A 16 7.347 -2.322 7.525 1.00 1.00 H new ATOM 0 HG11 VAL A 16 8.907 -1.339 5.855 1.00 1.00 H new ATOM 0 HG12 VAL A 16 7.459 -0.324 6.055 1.00 1.00 H new ATOM 0 HG13 VAL A 16 8.993 0.155 6.817 1.00 1.00 H new ATOM 0 HG21 VAL A 16 9.819 -2.628 7.786 1.00 1.00 H new ATOM 0 HG22 VAL A 16 9.896 -1.140 8.758 1.00 1.00 H new ATOM 0 HG23 VAL A 16 9.014 -2.559 9.372 1.00 1.00 H new ATOM 224 N CYS A 17 5.094 -0.858 7.729 1.00 1.00 N ATOM 225 CA CYS A 17 3.793 -0.537 7.065 1.00 1.00 C ATOM 226 C CYS A 17 3.054 0.497 7.893 1.00 1.00 C ATOM 227 O CYS A 17 2.459 1.418 7.375 1.00 1.00 O ATOM 228 CB CYS A 17 3.000 -1.835 6.979 1.00 1.00 C ATOM 229 SG CYS A 17 1.389 -1.919 6.156 1.00 1.00 S ATOM 0 H CYS A 17 5.249 -1.861 7.835 1.00 1.00 H new ATOM 0 HA CYS A 17 3.940 -0.125 6.067 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.643 -2.565 6.487 1.00 1.00 H new ATOM 0 HB3 CYS A 17 2.849 -2.180 8.002 1.00 1.00 H new ATOM 234 N LYS A 18 3.128 0.287 9.178 1.00 1.00 N ATOM 235 CA LYS A 18 2.467 1.211 10.137 1.00 1.00 C ATOM 236 C LYS A 18 3.092 2.599 10.083 1.00 1.00 C ATOM 237 O LYS A 18 2.383 3.585 10.122 1.00 1.00 O ATOM 238 CB LYS A 18 2.581 0.541 11.523 1.00 1.00 C ATOM 239 CG LYS A 18 2.270 1.465 12.727 1.00 1.00 C ATOM 240 CD LYS A 18 3.501 2.340 13.070 1.00 1.00 C ATOM 241 CE LYS A 18 3.286 3.013 14.421 1.00 1.00 C ATOM 242 NZ LYS A 18 2.101 3.917 14.375 1.00 1.00 N ATOM 0 H LYS A 18 3.624 -0.494 9.607 1.00 1.00 H new ATOM 0 HA LYS A 18 1.418 1.374 9.891 1.00 1.00 H new ATOM 0 HB2 LYS A 18 1.902 -0.311 11.554 1.00 1.00 H new ATOM 0 HB3 LYS A 18 3.591 0.148 11.638 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.417 2.102 12.493 1.00 1.00 H new ATOM 0 HG3 LYS A 18 1.991 0.864 13.592 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.401 1.726 13.097 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.652 3.093 12.297 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.143 2.256 15.192 1.00 1.00 H new ATOM 0 HE3 LYS A 18 4.174 3.583 14.695 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.097 4.527 15.217 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.148 4.507 13.520 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.231 3.348 14.355 1.00 1.00 H new ATOM 256 N LYS A 19 4.393 2.653 9.991 1.00 1.00 N ATOM 257 CA LYS A 19 5.055 3.995 9.932 1.00 1.00 C ATOM 258 C LYS A 19 4.760 4.689 8.591 1.00 1.00 C ATOM 259 O LYS A 19 4.467 5.866 8.553 1.00 1.00 O ATOM 260 CB LYS A 19 6.587 3.828 10.090 1.00 1.00 C ATOM 261 CG LYS A 19 6.982 3.365 11.514 1.00 1.00 C ATOM 262 CD LYS A 19 6.664 4.461 12.561 1.00 1.00 C ATOM 263 CE LYS A 19 7.229 4.051 13.937 1.00 1.00 C ATOM 264 NZ LYS A 19 6.637 2.761 14.389 1.00 1.00 N ATOM 0 H LYS A 19 5.018 1.848 9.955 1.00 1.00 H new ATOM 0 HA LYS A 19 4.661 4.608 10.742 1.00 1.00 H new ATOM 0 HB2 LYS A 19 6.949 3.103 9.361 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.079 4.775 9.868 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.445 2.450 11.765 1.00 1.00 H new ATOM 0 HG3 LYS A 19 8.046 3.128 11.542 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.097 5.411 12.249 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.586 4.609 12.630 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.313 3.957 13.877 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.017 4.830 14.669 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 6.108 2.912 15.272 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 5.993 2.399 13.657 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 7.396 2.070 14.554 1.00 1.00 H new ATOM 278 N LEU A 20 4.847 3.924 7.536 1.00 1.00 N ATOM 279 CA LEU A 20 4.609 4.411 6.163 1.00 1.00 C ATOM 280 C LEU A 20 3.187 4.769 5.720 1.00 1.00 C ATOM 281 O LEU A 20 2.955 5.862 5.240 1.00 1.00 O ATOM 282 CB LEU A 20 5.191 3.341 5.254 1.00 1.00 C ATOM 283 CG LEU A 20 6.698 3.100 5.526 1.00 1.00 C ATOM 284 CD1 LEU A 20 7.152 1.945 4.627 1.00 1.00 C ATOM 285 CD2 LEU A 20 7.530 4.357 5.208 1.00 1.00 C ATOM 0 H LEU A 20 5.086 2.934 7.584 1.00 1.00 H new ATOM 0 HA LEU A 20 5.080 5.393 6.110 1.00 1.00 H new ATOM 0 HB2 LEU A 20 4.644 2.409 5.396 1.00 1.00 H new ATOM 0 HB3 LEU A 20 5.054 3.636 4.214 1.00 1.00 H new ATOM 0 HG LEU A 20 6.846 2.863 6.580 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.211 1.749 4.794 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.576 1.051 4.864 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.993 2.213 3.582 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.583 4.157 5.409 1.00 1.00 H new ATOM 0 HD22 LEU A 20 7.404 4.620 4.158 1.00 1.00 H new ATOM 0 HD23 LEU A 20 7.192 5.184 5.832 1.00 1.00 H new ATOM 297 N PHE A 21 2.274 3.850 5.893 1.00 1.00 N ATOM 298 CA PHE A 21 0.871 4.030 5.506 1.00 1.00 C ATOM 299 C PHE A 21 -0.013 4.286 6.720 1.00 1.00 C ATOM 300 O PHE A 21 -0.848 5.168 6.708 1.00 1.00 O ATOM 301 CB PHE A 21 0.549 2.749 4.765 1.00 1.00 C ATOM 302 CG PHE A 21 1.575 2.539 3.622 1.00 1.00 C ATOM 303 CD1 PHE A 21 2.753 1.862 3.857 1.00 1.00 C ATOM 304 CD2 PHE A 21 1.337 3.049 2.360 1.00 1.00 C ATOM 305 CE1 PHE A 21 3.683 1.697 2.858 1.00 1.00 C ATOM 306 CE2 PHE A 21 2.267 2.884 1.359 1.00 1.00 C ATOM 307 CZ PHE A 21 3.442 2.209 1.609 1.00 1.00 C ATOM 0 H PHE A 21 2.470 2.940 6.310 1.00 1.00 H new ATOM 0 HA PHE A 21 0.692 4.905 4.881 1.00 1.00 H new ATOM 0 HB2 PHE A 21 0.576 1.903 5.452 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -0.461 2.797 4.357 1.00 1.00 H new ATOM 0 HD1 PHE A 21 2.948 1.456 4.839 1.00 1.00 H new ATOM 0 HD2 PHE A 21 0.418 3.579 2.158 1.00 1.00 H new ATOM 0 HE1 PHE A 21 4.602 1.165 3.057 1.00 1.00 H new ATOM 0 HE2 PHE A 21 2.075 3.285 0.375 1.00 1.00 H new ATOM 0 HZ PHE A 21 4.172 2.083 0.823 1.00 1.00 H new ATOM 317 N GLY A 22 0.207 3.487 7.726 1.00 1.00 N ATOM 318 CA GLY A 22 -0.557 3.576 9.000 1.00 1.00 C ATOM 319 C GLY A 22 -1.280 2.251 9.222 1.00 1.00 C ATOM 320 O GLY A 22 -2.263 2.200 9.933 1.00 1.00 O ATOM 0 H GLY A 22 0.911 2.749 7.715 1.00 1.00 H new ATOM 0 HA2 GLY A 22 0.116 3.785 9.832 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.274 4.396 8.956 1.00 1.00 H new ATOM 324 N THR A 23 -0.765 1.216 8.602 1.00 1.00 N ATOM 325 CA THR A 23 -1.354 -0.134 8.721 1.00 1.00 C ATOM 326 C THR A 23 -0.356 -1.072 9.409 1.00 1.00 C ATOM 327 O THR A 23 0.821 -0.991 9.155 1.00 1.00 O ATOM 328 CB THR A 23 -1.686 -0.610 7.302 1.00 1.00 C ATOM 329 OG1 THR A 23 -0.751 -0.001 6.423 1.00 1.00 O ATOM 330 CG2 THR A 23 -3.080 -0.151 6.830 1.00 1.00 C ATOM 0 H THR A 23 0.061 1.264 8.005 1.00 1.00 H new ATOM 0 HA THR A 23 -2.260 -0.124 9.327 1.00 1.00 H new ATOM 0 HB THR A 23 -1.655 -1.700 7.301 1.00 1.00 H new ATOM 0 HG1 THR A 23 -0.267 -0.695 5.929 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.261 -0.517 5.819 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.841 -0.549 7.501 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.126 0.938 6.835 1.00 1.00 H new ATOM 338 N TYR A 24 -0.854 -1.946 10.251 1.00 1.00 N ATOM 339 CA TYR A 24 0.037 -2.904 10.975 1.00 1.00 C ATOM 340 C TYR A 24 -0.197 -4.316 10.414 1.00 1.00 C ATOM 341 O TYR A 24 0.075 -5.318 11.045 1.00 1.00 O ATOM 342 CB TYR A 24 -0.298 -2.814 12.489 1.00 1.00 C ATOM 343 CG TYR A 24 0.963 -3.058 13.322 1.00 1.00 C ATOM 344 CD1 TYR A 24 1.414 -4.322 13.650 1.00 1.00 C ATOM 345 CD2 TYR A 24 1.690 -1.968 13.744 1.00 1.00 C ATOM 346 CE1 TYR A 24 2.572 -4.479 14.382 1.00 1.00 C ATOM 347 CE2 TYR A 24 2.845 -2.121 14.475 1.00 1.00 C ATOM 348 CZ TYR A 24 3.296 -3.380 14.799 1.00 1.00 C ATOM 349 OH TYR A 24 4.455 -3.543 15.529 1.00 1.00 O ATOM 0 H TYR A 24 -1.846 -2.036 10.468 1.00 1.00 H new ATOM 0 HA TYR A 24 1.091 -2.663 10.838 1.00 1.00 H new ATOM 0 HB2 TYR A 24 -0.712 -1.832 12.720 1.00 1.00 H new ATOM 0 HB3 TYR A 24 -1.060 -3.550 12.745 1.00 1.00 H new ATOM 0 HD1 TYR A 24 0.857 -5.191 13.332 1.00 1.00 H new ATOM 0 HD2 TYR A 24 1.347 -0.974 13.497 1.00 1.00 H new ATOM 0 HE1 TYR A 24 2.916 -5.472 14.632 1.00 1.00 H new ATOM 0 HE2 TYR A 24 3.399 -1.251 14.795 1.00 1.00 H new ATOM 0 HH TYR A 24 4.836 -2.665 15.738 1.00 1.00 H new ATOM 359 N ARG A 25 -0.719 -4.326 9.216 1.00 1.00 N ATOM 360 CA ARG A 25 -1.043 -5.543 8.462 1.00 1.00 C ATOM 361 C ARG A 25 -0.223 -5.503 7.165 1.00 1.00 C ATOM 362 O ARG A 25 -0.757 -5.232 6.108 1.00 1.00 O ATOM 363 CB ARG A 25 -2.537 -5.482 8.234 1.00 1.00 C ATOM 364 CG ARG A 25 -3.289 -5.906 9.511 1.00 1.00 C ATOM 365 CD ARG A 25 -4.803 -5.825 9.261 1.00 1.00 C ATOM 366 NE ARG A 25 -5.498 -6.234 10.517 1.00 1.00 N ATOM 367 CZ ARG A 25 -6.287 -5.391 11.129 1.00 1.00 C ATOM 368 NH1 ARG A 25 -5.758 -4.487 11.907 1.00 1.00 N ATOM 369 NH2 ARG A 25 -7.575 -5.482 10.945 1.00 1.00 N ATOM 0 H ARG A 25 -0.943 -3.470 8.709 1.00 1.00 H new ATOM 0 HA ARG A 25 -0.800 -6.479 8.966 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.828 -4.470 7.951 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.813 -6.136 7.407 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -3.009 -6.922 9.791 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -3.011 -5.258 10.342 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -5.089 -4.812 8.979 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.089 -6.478 8.437 1.00 1.00 H new ATOM 0 HE ARG A 25 -5.357 -7.170 10.897 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -4.746 -4.448 12.028 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -6.356 -3.820 12.394 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -7.953 -6.203 10.331 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -8.205 -4.832 11.415 1.00 1.00 H new ATOM 383 N GLY A 26 1.044 -5.769 7.292 1.00 1.00 N ATOM 384 CA GLY A 26 1.976 -5.773 6.142 1.00 1.00 C ATOM 385 C GLY A 26 2.453 -7.203 5.923 1.00 1.00 C ATOM 386 O GLY A 26 2.204 -8.100 6.708 1.00 1.00 O ATOM 0 H GLY A 26 1.485 -5.992 8.184 1.00 1.00 H new ATOM 0 HA2 GLY A 26 1.479 -5.397 5.248 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.823 -5.115 6.336 1.00 1.00 H new ATOM 390 N LYS A 27 3.134 -7.349 4.828 1.00 1.00 N ATOM 391 CA LYS A 27 3.697 -8.653 4.409 1.00 1.00 C ATOM 392 C LYS A 27 5.173 -8.520 4.009 1.00 1.00 C ATOM 393 O LYS A 27 5.609 -7.458 3.614 1.00 1.00 O ATOM 394 CB LYS A 27 2.838 -9.137 3.226 1.00 1.00 C ATOM 395 CG LYS A 27 3.173 -10.570 2.857 1.00 1.00 C ATOM 396 CD LYS A 27 2.635 -11.486 3.966 1.00 1.00 C ATOM 397 CE LYS A 27 3.400 -12.790 3.893 1.00 1.00 C ATOM 398 NZ LYS A 27 2.920 -13.735 4.940 1.00 1.00 N ATOM 0 H LYS A 27 3.330 -6.585 4.181 1.00 1.00 H new ATOM 0 HA LYS A 27 3.671 -9.371 5.229 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.782 -9.063 3.485 1.00 1.00 H new ATOM 0 HB3 LYS A 27 3.001 -8.489 2.365 1.00 1.00 H new ATOM 0 HG2 LYS A 27 2.726 -10.831 1.898 1.00 1.00 H new ATOM 0 HG3 LYS A 27 4.251 -10.694 2.750 1.00 1.00 H new ATOM 0 HD2 LYS A 27 2.764 -11.021 4.943 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.567 -11.660 3.834 1.00 1.00 H new ATOM 0 HE2 LYS A 27 3.276 -13.237 2.907 1.00 1.00 H new ATOM 0 HE3 LYS A 27 4.465 -12.602 4.025 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 3.302 -14.684 4.753 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 3.241 -13.410 5.874 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 1.881 -13.771 4.925 1.00 1.00 H new ATOM 412 N CYS A 28 5.897 -9.603 4.125 1.00 1.00 N ATOM 413 CA CYS A 28 7.348 -9.612 3.758 1.00 1.00 C ATOM 414 C CYS A 28 7.488 -10.433 2.473 1.00 1.00 C ATOM 415 O CYS A 28 7.221 -11.620 2.452 1.00 1.00 O ATOM 416 CB CYS A 28 8.130 -10.245 4.894 1.00 1.00 C ATOM 417 SG CYS A 28 9.916 -10.441 4.671 1.00 1.00 S ATOM 0 H CYS A 28 5.540 -10.496 4.464 1.00 1.00 H new ATOM 0 HA CYS A 28 7.733 -8.606 3.594 1.00 1.00 H new ATOM 0 HB2 CYS A 28 7.967 -9.646 5.790 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.705 -11.230 5.087 1.00 1.00 H new ATOM 422 N MET A 29 7.907 -9.748 1.440 1.00 1.00 N ATOM 423 CA MET A 29 8.104 -10.368 0.097 1.00 1.00 C ATOM 424 C MET A 29 9.538 -10.110 -0.344 1.00 1.00 C ATOM 425 O MET A 29 10.004 -8.988 -0.289 1.00 1.00 O ATOM 426 CB MET A 29 7.123 -9.730 -0.896 1.00 1.00 C ATOM 427 CG MET A 29 5.681 -10.019 -0.455 1.00 1.00 C ATOM 428 SD MET A 29 4.357 -9.217 -1.393 1.00 1.00 S ATOM 429 CE MET A 29 4.142 -10.473 -2.679 1.00 1.00 C ATOM 0 H MET A 29 8.127 -8.753 1.475 1.00 1.00 H new ATOM 0 HA MET A 29 7.921 -11.442 0.136 1.00 1.00 H new ATOM 0 HB2 MET A 29 7.290 -8.654 -0.946 1.00 1.00 H new ATOM 0 HB3 MET A 29 7.294 -10.126 -1.897 1.00 1.00 H new ATOM 0 HG2 MET A 29 5.523 -11.097 -0.500 1.00 1.00 H new ATOM 0 HG3 MET A 29 5.581 -9.725 0.590 1.00 1.00 H new ATOM 0 HE1 MET A 29 3.357 -10.159 -3.367 1.00 1.00 H new ATOM 0 HE2 MET A 29 5.076 -10.597 -3.227 1.00 1.00 H new ATOM 0 HE3 MET A 29 3.863 -11.421 -2.219 1.00 1.00 H new ATOM 439 N ASN A 30 10.178 -11.166 -0.782 1.00 1.00 N ATOM 440 CA ASN A 30 11.602 -11.108 -1.258 1.00 1.00 C ATOM 441 C ASN A 30 12.424 -10.253 -0.277 1.00 1.00 C ATOM 442 O ASN A 30 13.061 -9.280 -0.634 1.00 1.00 O ATOM 443 CB ASN A 30 11.618 -10.498 -2.682 1.00 1.00 C ATOM 444 CG ASN A 30 10.798 -11.373 -3.637 1.00 1.00 C ATOM 445 OD1 ASN A 30 9.602 -11.537 -3.489 1.00 1.00 O ATOM 446 ND2 ASN A 30 11.403 -11.958 -4.636 1.00 1.00 N ATOM 0 H ASN A 30 9.762 -12.096 -0.832 1.00 1.00 H new ATOM 0 HA ASN A 30 12.043 -12.104 -1.296 1.00 1.00 H new ATOM 0 HB2 ASN A 30 11.208 -9.488 -2.659 1.00 1.00 H new ATOM 0 HB3 ASN A 30 12.644 -10.417 -3.040 1.00 1.00 H new ATOM 0 HD21 ASN A 30 10.873 -12.544 -5.281 1.00 1.00 H new ATOM 0 HD22 ASN A 30 12.406 -11.829 -4.771 1.00 1.00 H new ATOM 453 N SER A 31 12.357 -10.695 0.948 1.00 1.00 N ATOM 454 CA SER A 31 13.055 -10.052 2.106 1.00 1.00 C ATOM 455 C SER A 31 12.930 -8.508 2.093 1.00 1.00 C ATOM 456 O SER A 31 13.838 -7.807 2.492 1.00 1.00 O ATOM 457 CB SER A 31 14.541 -10.489 2.062 1.00 1.00 C ATOM 458 OG SER A 31 15.103 -9.996 3.273 1.00 1.00 O ATOM 0 H SER A 31 11.818 -11.521 1.209 1.00 1.00 H new ATOM 0 HA SER A 31 12.584 -10.378 3.033 1.00 1.00 H new ATOM 0 HB2 SER A 31 14.632 -11.573 1.997 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.050 -10.073 1.192 1.00 1.00 H new ATOM 0 HG SER A 31 14.650 -9.166 3.530 1.00 1.00 H new ATOM 464 N LYS A 32 11.795 -8.041 1.632 1.00 1.00 N ATOM 465 CA LYS A 32 11.506 -6.568 1.558 1.00 1.00 C ATOM 466 C LYS A 32 10.085 -6.400 2.081 1.00 1.00 C ATOM 467 O LYS A 32 9.231 -7.200 1.754 1.00 1.00 O ATOM 468 CB LYS A 32 11.599 -6.070 0.104 1.00 1.00 C ATOM 469 CG LYS A 32 13.088 -5.980 -0.309 1.00 1.00 C ATOM 470 CD LYS A 32 13.226 -5.375 -1.729 1.00 1.00 C ATOM 471 CE LYS A 32 12.626 -6.306 -2.806 1.00 1.00 C ATOM 472 NZ LYS A 32 13.361 -7.603 -2.835 1.00 1.00 N ATOM 0 H LYS A 32 11.036 -8.633 1.295 1.00 1.00 H new ATOM 0 HA LYS A 32 12.224 -5.991 2.141 1.00 1.00 H new ATOM 0 HB2 LYS A 32 11.065 -6.749 -0.561 1.00 1.00 H new ATOM 0 HB3 LYS A 32 11.124 -5.094 0.010 1.00 1.00 H new ATOM 0 HG2 LYS A 32 13.633 -5.366 0.408 1.00 1.00 H new ATOM 0 HG3 LYS A 32 13.538 -6.973 -0.286 1.00 1.00 H new ATOM 0 HD2 LYS A 32 12.724 -4.408 -1.763 1.00 1.00 H new ATOM 0 HD3 LYS A 32 14.279 -5.196 -1.948 1.00 1.00 H new ATOM 0 HE2 LYS A 32 11.571 -6.483 -2.597 1.00 1.00 H new ATOM 0 HE3 LYS A 32 12.682 -5.826 -3.783 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 13.142 -8.107 -3.718 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 14.384 -7.423 -2.783 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 13.070 -8.185 -2.024 1.00 1.00 H new ATOM 486 N CYS A 33 9.840 -5.382 2.869 1.00 1.00 N ATOM 487 CA CYS A 33 8.455 -5.213 3.396 1.00 1.00 C ATOM 488 C CYS A 33 7.428 -4.756 2.347 1.00 1.00 C ATOM 489 O CYS A 33 7.767 -4.186 1.328 1.00 1.00 O ATOM 490 CB CYS A 33 8.548 -4.219 4.575 1.00 1.00 C ATOM 491 SG CYS A 33 7.024 -3.623 5.341 1.00 1.00 S ATOM 0 H CYS A 33 10.519 -4.680 3.163 1.00 1.00 H new ATOM 0 HA CYS A 33 8.078 -6.184 3.716 1.00 1.00 H new ATOM 0 HB2 CYS A 33 9.146 -4.689 5.355 1.00 1.00 H new ATOM 0 HB3 CYS A 33 9.104 -3.348 4.228 1.00 1.00 H new ATOM 496 N ARG A 34 6.190 -5.050 2.641 1.00 1.00 N ATOM 497 CA ARG A 34 5.050 -4.696 1.785 1.00 1.00 C ATOM 498 C ARG A 34 3.965 -4.224 2.744 1.00 1.00 C ATOM 499 O ARG A 34 3.851 -4.690 3.861 1.00 1.00 O ATOM 500 CB ARG A 34 4.639 -5.931 1.046 1.00 1.00 C ATOM 501 CG ARG A 34 3.798 -5.585 -0.140 1.00 1.00 C ATOM 502 CD ARG A 34 2.292 -5.564 0.156 1.00 1.00 C ATOM 503 NE ARG A 34 1.834 -6.971 0.348 1.00 1.00 N ATOM 504 CZ ARG A 34 0.932 -7.484 -0.439 1.00 1.00 C ATOM 505 NH1 ARG A 34 -0.189 -6.851 -0.617 1.00 1.00 N ATOM 506 NH2 ARG A 34 1.191 -8.616 -1.030 1.00 1.00 N ATOM 0 H ARG A 34 5.923 -5.549 3.490 1.00 1.00 H new ATOM 0 HA ARG A 34 5.266 -3.922 1.049 1.00 1.00 H new ATOM 0 HB2 ARG A 34 5.524 -6.478 0.722 1.00 1.00 H new ATOM 0 HB3 ARG A 34 4.083 -6.590 1.712 1.00 1.00 H new ATOM 0 HG2 ARG A 34 4.099 -4.607 -0.515 1.00 1.00 H new ATOM 0 HG3 ARG A 34 3.993 -6.305 -0.935 1.00 1.00 H new ATOM 0 HD2 ARG A 34 2.089 -4.973 1.049 1.00 1.00 H new ATOM 0 HD3 ARG A 34 1.750 -5.097 -0.666 1.00 1.00 H new ATOM 0 HE ARG A 34 2.230 -7.535 1.100 1.00 1.00 H new ATOM 0 HH11 ARG A 34 -0.354 -5.963 -0.143 1.00 1.00 H new ATOM 0 HH12 ARG A 34 -0.904 -7.242 -1.231 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.085 -9.081 -0.872 1.00 1.00 H new ATOM 0 HH22 ARG A 34 0.500 -9.037 -1.651 1.00 1.00 H new ATOM 520 N CYS A 35 3.196 -3.312 2.240 1.00 1.00 N ATOM 521 CA CYS A 35 2.076 -2.731 3.045 1.00 1.00 C ATOM 522 C CYS A 35 0.729 -2.837 2.330 1.00 1.00 C ATOM 523 O CYS A 35 0.645 -3.124 1.152 1.00 1.00 O ATOM 524 CB CYS A 35 2.351 -1.243 3.348 1.00 1.00 C ATOM 525 SG CYS A 35 1.369 -0.529 4.687 1.00 1.00 S ATOM 0 H CYS A 35 3.289 -2.934 1.297 1.00 1.00 H new ATOM 0 HA CYS A 35 2.024 -3.309 3.968 1.00 1.00 H new ATOM 0 HB2 CYS A 35 3.407 -1.129 3.594 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.171 -0.666 2.441 1.00 1.00 H new ATOM 530 N TYR A 36 -0.285 -2.593 3.103 1.00 1.00 N ATOM 531 CA TYR A 36 -1.687 -2.638 2.617 1.00 1.00 C ATOM 532 C TYR A 36 -2.328 -1.279 2.932 1.00 1.00 C ATOM 533 O TYR A 36 -1.698 -0.420 3.519 1.00 1.00 O ATOM 534 CB TYR A 36 -2.390 -3.791 3.351 1.00 1.00 C ATOM 535 CG TYR A 36 -1.768 -5.159 2.967 1.00 1.00 C ATOM 536 CD1 TYR A 36 -0.479 -5.485 3.347 1.00 1.00 C ATOM 537 CD2 TYR A 36 -2.487 -6.089 2.240 1.00 1.00 C ATOM 538 CE1 TYR A 36 0.074 -6.697 3.018 1.00 1.00 C ATOM 539 CE2 TYR A 36 -1.924 -7.308 1.909 1.00 1.00 C ATOM 540 CZ TYR A 36 -0.634 -7.621 2.295 1.00 1.00 C ATOM 541 OH TYR A 36 -0.079 -8.840 1.961 1.00 1.00 O ATOM 0 H TYR A 36 -0.196 -2.355 4.091 1.00 1.00 H new ATOM 0 HA TYR A 36 -1.761 -2.814 1.544 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.312 -3.642 4.428 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -3.452 -3.789 3.105 1.00 1.00 H new ATOM 0 HD1 TYR A 36 0.103 -4.773 3.913 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -3.496 -5.862 1.928 1.00 1.00 H new ATOM 0 HE1 TYR A 36 1.081 -6.926 3.333 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.499 -8.025 1.342 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.728 -9.366 1.448 1.00 1.00 H new