USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 270 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 LYS NZ :NH3+ 160:sc= 0.26 (180deg=0) USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= 0.245 USER MOD Single : A 3 THR OG1 : rot -79:sc= 0.725 USER MOD Single : A 10 SER OG : rot 21:sc= 0.505 USER MOD Single : A 11 LYS NZ :NH3+ -99:sc= -1.88 (180deg=-4.73!) USER MOD Single : A 12 GLN : amide:sc= -1 K(o=-1,f=-1.5) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.443 K(o=-0.44,f=-1.5) USER MOD Single : A 20 MET CE :methyl -163:sc= -1.27 (180deg=-2.26) USER MOD Single : A 23 LYS NZ :NH3+ -134:sc= -0.678 (180deg=-3.17!) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.672 F(o=-0.024,f=0.67) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN :FLIP amide:sc= 0.928 F(o=-0.26,f=0.93) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -2.52 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 4.519 0.905 -1.672 1.00 1.00 N ATOM 16 CA PHE A 2 4.846 2.234 -2.200 1.00 1.00 C ATOM 17 C PHE A 2 3.550 2.974 -2.560 1.00 1.00 C ATOM 18 O PHE A 2 2.492 2.376 -2.591 1.00 1.00 O ATOM 19 CB PHE A 2 5.735 1.947 -3.390 1.00 1.00 C ATOM 20 CG PHE A 2 5.088 0.956 -4.382 1.00 1.00 C ATOM 21 CD1 PHE A 2 4.023 1.338 -5.182 1.00 1.00 C ATOM 22 CD2 PHE A 2 5.565 -0.331 -4.477 1.00 1.00 C ATOM 23 CE1 PHE A 2 3.449 0.442 -6.059 1.00 1.00 C ATOM 24 CE2 PHE A 2 4.987 -1.227 -5.355 1.00 1.00 C ATOM 25 CZ PHE A 2 3.930 -0.836 -6.147 1.00 1.00 C ATOM 0 HA PHE A 2 5.358 2.889 -1.495 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.959 2.880 -3.907 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.684 1.540 -3.041 1.00 1.00 H new ATOM 0 HD1 PHE A 2 3.639 2.346 -5.118 1.00 1.00 H new ATOM 0 HD2 PHE A 2 6.396 -0.642 -3.862 1.00 1.00 H new ATOM 0 HE1 PHE A 2 2.619 0.749 -6.677 1.00 1.00 H new ATOM 0 HE2 PHE A 2 5.365 -2.237 -5.421 1.00 1.00 H new ATOM 0 HZ PHE A 2 3.482 -1.537 -6.836 1.00 1.00 H new ATOM 35 N THR A 3 3.674 4.253 -2.817 1.00 1.00 N ATOM 36 CA THR A 3 2.480 5.084 -3.178 1.00 1.00 C ATOM 37 C THR A 3 2.674 5.868 -4.479 1.00 1.00 C ATOM 38 O THR A 3 3.671 5.735 -5.163 1.00 1.00 O ATOM 39 CB THR A 3 2.184 6.063 -2.014 1.00 1.00 C ATOM 40 OG1 THR A 3 3.338 6.886 -1.932 1.00 1.00 O ATOM 41 CG2 THR A 3 2.101 5.316 -0.664 1.00 1.00 C ATOM 0 H THR A 3 4.558 4.762 -2.792 1.00 1.00 H new ATOM 0 HA THR A 3 1.640 4.408 -3.341 1.00 1.00 H new ATOM 0 HB THR A 3 1.247 6.591 -2.192 1.00 1.00 H new ATOM 0 HG1 THR A 3 4.050 6.405 -1.460 1.00 1.00 H new ATOM 0 HG21 THR A 3 1.892 6.029 0.134 1.00 1.00 H new ATOM 0 HG22 THR A 3 1.303 4.575 -0.707 1.00 1.00 H new ATOM 0 HG23 THR A 3 3.049 4.817 -0.466 1.00 1.00 H new ATOM 49 N ASP A 4 1.675 6.667 -4.749 1.00 1.00 N ATOM 50 CA ASP A 4 1.628 7.538 -5.960 1.00 1.00 C ATOM 51 C ASP A 4 1.422 9.007 -5.549 1.00 1.00 C ATOM 52 O ASP A 4 1.491 9.894 -6.378 1.00 1.00 O ATOM 53 CB ASP A 4 0.478 7.052 -6.847 1.00 1.00 C ATOM 54 CG ASP A 4 0.380 7.895 -8.135 1.00 1.00 C ATOM 55 OD1 ASP A 4 1.319 7.820 -8.912 1.00 1.00 O ATOM 56 OD2 ASP A 4 -0.620 8.569 -8.267 1.00 1.00 O ATOM 0 H ASP A 4 0.853 6.754 -4.151 1.00 1.00 H new ATOM 0 HA ASP A 4 2.567 7.479 -6.510 1.00 1.00 H new ATOM 0 HB2 ASP A 4 0.630 6.004 -7.105 1.00 1.00 H new ATOM 0 HB3 ASP A 4 -0.461 7.112 -6.297 1.00 1.00 H new ATOM 61 N VAL A 5 1.181 9.208 -4.276 1.00 1.00 N ATOM 62 CA VAL A 5 0.957 10.584 -3.732 1.00 1.00 C ATOM 63 C VAL A 5 2.143 10.951 -2.833 1.00 1.00 C ATOM 64 O VAL A 5 2.697 10.112 -2.147 1.00 1.00 O ATOM 65 CB VAL A 5 -0.361 10.593 -2.925 1.00 1.00 C ATOM 66 CG1 VAL A 5 -0.648 12.014 -2.381 1.00 1.00 C ATOM 67 CG2 VAL A 5 -1.528 10.156 -3.838 1.00 1.00 C ATOM 0 H VAL A 5 1.129 8.464 -3.580 1.00 1.00 H new ATOM 0 HA VAL A 5 0.881 11.314 -4.538 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.264 9.902 -2.088 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.579 12.006 -1.815 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.169 12.327 -1.731 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.736 12.712 -3.214 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -2.457 10.162 -3.269 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -1.612 10.847 -4.677 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.339 9.150 -4.213 1.00 1.00 H new ATOM 77 N LYS A 6 2.484 12.215 -2.873 1.00 1.00 N ATOM 78 CA LYS A 6 3.622 12.733 -2.061 1.00 1.00 C ATOM 79 C LYS A 6 3.399 12.819 -0.547 1.00 1.00 C ATOM 80 O LYS A 6 2.299 12.623 -0.065 1.00 1.00 O ATOM 81 CB LYS A 6 4.007 14.134 -2.632 1.00 1.00 C ATOM 82 CG LYS A 6 2.833 15.159 -2.654 1.00 1.00 C ATOM 83 CD LYS A 6 2.357 15.626 -1.248 1.00 1.00 C ATOM 84 CE LYS A 6 3.511 16.264 -0.445 1.00 1.00 C ATOM 85 NZ LYS A 6 3.047 16.604 0.922 1.00 1.00 N ATOM 0 H LYS A 6 2.014 12.918 -3.443 1.00 1.00 H new ATOM 0 HA LYS A 6 4.423 12.000 -2.155 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.822 14.545 -2.037 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.385 14.009 -3.647 1.00 1.00 H new ATOM 0 HG2 LYS A 6 3.141 16.033 -3.228 1.00 1.00 H new ATOM 0 HG3 LYS A 6 1.989 14.714 -3.180 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.546 16.346 -1.358 1.00 1.00 H new ATOM 0 HD3 LYS A 6 1.955 14.775 -0.697 1.00 1.00 H new ATOM 0 HE2 LYS A 6 4.353 15.574 -0.392 1.00 1.00 H new ATOM 0 HE3 LYS A 6 3.866 17.161 -0.952 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.868 16.708 1.551 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 2.515 17.497 0.896 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.432 15.845 1.279 1.00 1.00 H new ATOM 99 N CYS A 7 4.478 13.100 0.140 1.00 1.00 N ATOM 100 CA CYS A 7 4.433 13.231 1.631 1.00 1.00 C ATOM 101 C CYS A 7 5.333 14.371 2.094 1.00 1.00 C ATOM 102 O CYS A 7 6.070 14.968 1.332 1.00 1.00 O ATOM 103 CB CYS A 7 4.913 11.937 2.317 1.00 1.00 C ATOM 104 SG CYS A 7 6.532 11.271 1.851 1.00 1.00 S ATOM 0 H CYS A 7 5.399 13.246 -0.273 1.00 1.00 H new ATOM 0 HA CYS A 7 3.397 13.430 1.905 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.923 12.114 3.392 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.168 11.164 2.128 1.00 1.00 H new ATOM 109 N THR A 8 5.210 14.611 3.369 1.00 1.00 N ATOM 110 CA THR A 8 5.947 15.640 4.099 1.00 1.00 C ATOM 111 C THR A 8 6.705 14.878 5.188 1.00 1.00 C ATOM 112 O THR A 8 7.894 15.050 5.372 1.00 1.00 O ATOM 113 CB THR A 8 4.953 16.646 4.710 1.00 1.00 C ATOM 114 OG1 THR A 8 4.230 17.155 3.595 1.00 1.00 O ATOM 115 CG2 THR A 8 5.679 17.873 5.285 1.00 1.00 C ATOM 0 H THR A 8 4.572 14.082 3.964 1.00 1.00 H new ATOM 0 HA THR A 8 6.627 16.211 3.466 1.00 1.00 H new ATOM 0 HB THR A 8 4.365 16.160 5.488 1.00 1.00 H new ATOM 0 HG1 THR A 8 3.568 17.808 3.905 1.00 1.00 H new ATOM 0 HG21 THR A 8 4.949 18.563 5.708 1.00 1.00 H new ATOM 0 HG22 THR A 8 6.371 17.554 6.064 1.00 1.00 H new ATOM 0 HG23 THR A 8 6.233 18.373 4.491 1.00 1.00 H new ATOM 123 N GLY A 9 5.954 14.052 5.872 1.00 1.00 N ATOM 124 CA GLY A 9 6.498 13.212 6.978 1.00 1.00 C ATOM 125 C GLY A 9 5.606 11.978 7.139 1.00 1.00 C ATOM 126 O GLY A 9 4.544 11.910 6.549 1.00 1.00 O ATOM 0 H GLY A 9 4.956 13.923 5.703 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.522 12.912 6.756 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.527 13.782 7.907 1.00 1.00 H new ATOM 130 N SER A 10 6.072 11.039 7.925 1.00 1.00 N ATOM 131 CA SER A 10 5.316 9.779 8.186 1.00 1.00 C ATOM 132 C SER A 10 3.820 10.085 8.427 1.00 1.00 C ATOM 133 O SER A 10 2.953 9.600 7.731 1.00 1.00 O ATOM 134 CB SER A 10 5.938 9.100 9.412 1.00 1.00 C ATOM 135 OG SER A 10 5.151 7.936 9.625 1.00 1.00 O ATOM 0 H SER A 10 6.968 11.097 8.408 1.00 1.00 H new ATOM 0 HA SER A 10 5.377 9.116 7.323 1.00 1.00 H new ATOM 0 HB2 SER A 10 6.982 8.843 9.234 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.915 9.757 10.281 1.00 1.00 H new ATOM 0 HG SER A 10 4.683 7.701 8.796 1.00 1.00 H new ATOM 141 N LYS A 11 3.598 10.898 9.431 1.00 1.00 N ATOM 142 CA LYS A 11 2.240 11.342 9.854 1.00 1.00 C ATOM 143 C LYS A 11 1.335 11.809 8.701 1.00 1.00 C ATOM 144 O LYS A 11 0.154 11.533 8.705 1.00 1.00 O ATOM 145 CB LYS A 11 2.438 12.464 10.892 1.00 1.00 C ATOM 146 CG LYS A 11 3.190 13.671 10.269 1.00 1.00 C ATOM 147 CD LYS A 11 3.547 14.755 11.323 1.00 1.00 C ATOM 148 CE LYS A 11 2.290 15.422 11.933 1.00 1.00 C ATOM 149 NZ LYS A 11 1.591 14.499 12.872 1.00 1.00 N ATOM 0 H LYS A 11 4.348 11.290 10.001 1.00 1.00 H new ATOM 0 HA LYS A 11 1.713 10.486 10.274 1.00 1.00 H new ATOM 0 HB2 LYS A 11 1.469 12.790 11.270 1.00 1.00 H new ATOM 0 HB3 LYS A 11 3.000 12.081 11.744 1.00 1.00 H new ATOM 0 HG2 LYS A 11 4.104 13.319 9.791 1.00 1.00 H new ATOM 0 HG3 LYS A 11 2.573 14.116 9.489 1.00 1.00 H new ATOM 0 HD2 LYS A 11 4.138 14.303 12.120 1.00 1.00 H new ATOM 0 HD3 LYS A 11 4.171 15.519 10.858 1.00 1.00 H new ATOM 0 HE2 LYS A 11 2.578 16.332 12.460 1.00 1.00 H new ATOM 0 HE3 LYS A 11 1.609 15.718 11.135 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 0.787 14.052 12.386 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 2.253 13.764 13.194 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 1.244 15.036 13.693 1.00 1.00 H new ATOM 163 N GLN A 12 1.909 12.507 7.753 1.00 1.00 N ATOM 164 CA GLN A 12 1.135 13.015 6.582 1.00 1.00 C ATOM 165 C GLN A 12 0.718 11.867 5.653 1.00 1.00 C ATOM 166 O GLN A 12 -0.321 11.883 5.034 1.00 1.00 O ATOM 167 CB GLN A 12 2.003 14.012 5.826 1.00 1.00 C ATOM 168 CG GLN A 12 1.579 15.470 6.111 1.00 1.00 C ATOM 169 CD GLN A 12 1.936 15.846 7.558 1.00 1.00 C ATOM 170 OE1 GLN A 12 3.093 15.925 7.923 1.00 1.00 O ATOM 171 NE2 GLN A 12 0.975 16.081 8.408 1.00 1.00 N ATOM 0 H GLN A 12 2.900 12.750 7.743 1.00 1.00 H new ATOM 0 HA GLN A 12 0.224 13.499 6.936 1.00 1.00 H new ATOM 0 HB2 GLN A 12 3.046 13.874 6.110 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.935 13.816 4.756 1.00 1.00 H new ATOM 0 HG2 GLN A 12 2.079 16.145 5.417 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.507 15.584 5.950 1.00 1.00 H new ATOM 0 HE21 GLN A 12 0.002 16.017 8.108 1.00 1.00 H new ATOM 0 HE22 GLN A 12 1.196 16.329 9.372 1.00 1.00 H new ATOM 180 N CYS A 13 1.581 10.889 5.606 1.00 1.00 N ATOM 181 CA CYS A 13 1.345 9.696 4.750 1.00 1.00 C ATOM 182 C CYS A 13 0.321 8.724 5.344 1.00 1.00 C ATOM 183 O CYS A 13 -0.111 7.817 4.662 1.00 1.00 O ATOM 184 CB CYS A 13 2.687 9.019 4.549 1.00 1.00 C ATOM 185 SG CYS A 13 2.669 7.404 3.750 1.00 1.00 S ATOM 0 H CYS A 13 2.453 10.868 6.134 1.00 1.00 H new ATOM 0 HA CYS A 13 0.916 10.015 3.800 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.318 9.683 3.959 1.00 1.00 H new ATOM 0 HB3 CYS A 13 3.163 8.911 5.524 1.00 1.00 H new ATOM 190 N TRP A 14 -0.027 8.927 6.586 1.00 1.00 N ATOM 191 CA TRP A 14 -1.021 8.039 7.244 1.00 1.00 C ATOM 192 C TRP A 14 -2.415 8.244 6.588 1.00 1.00 C ATOM 193 O TRP A 14 -2.969 7.287 6.079 1.00 1.00 O ATOM 194 CB TRP A 14 -1.010 8.402 8.736 1.00 1.00 C ATOM 195 CG TRP A 14 0.083 7.648 9.498 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.329 7.370 9.026 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.023 7.160 10.755 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.895 6.731 10.029 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.165 6.551 11.117 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.082 7.184 11.661 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.307 5.965 12.370 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -0.945 6.598 12.917 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.249 5.989 13.272 1.00 1.00 C ATOM 0 H TRP A 14 0.339 9.675 7.175 1.00 1.00 H new ATOM 0 HA TRP A 14 -0.779 6.983 7.127 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -0.856 9.475 8.848 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -1.982 8.172 9.173 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.751 7.614 8.062 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.854 6.390 9.969 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.013 7.659 11.388 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.239 5.491 12.642 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.769 6.618 13.615 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.357 5.535 14.246 1.00 1.00 H new ATOM 214 N PRO A 15 -2.954 9.451 6.598 1.00 1.00 N ATOM 215 CA PRO A 15 -4.232 9.771 5.900 1.00 1.00 C ATOM 216 C PRO A 15 -4.085 9.579 4.386 1.00 1.00 C ATOM 217 O PRO A 15 -4.977 9.038 3.765 1.00 1.00 O ATOM 218 CB PRO A 15 -4.540 11.215 6.310 1.00 1.00 C ATOM 219 CG PRO A 15 -3.135 11.806 6.525 1.00 1.00 C ATOM 220 CD PRO A 15 -2.409 10.671 7.265 1.00 1.00 C ATOM 0 HA PRO A 15 -5.055 9.112 6.176 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.091 11.748 5.535 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.142 11.260 7.217 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.649 12.052 5.581 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.165 12.722 7.116 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.327 10.743 7.157 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.624 10.680 8.333 1.00 1.00 H new ATOM 228 N VAL A 16 -2.983 10.029 3.832 1.00 1.00 N ATOM 229 CA VAL A 16 -2.772 9.872 2.356 1.00 1.00 C ATOM 230 C VAL A 16 -2.899 8.395 1.956 1.00 1.00 C ATOM 231 O VAL A 16 -3.583 8.068 1.004 1.00 1.00 O ATOM 232 CB VAL A 16 -1.391 10.422 2.011 1.00 1.00 C ATOM 233 CG1 VAL A 16 -0.967 10.062 0.565 1.00 1.00 C ATOM 234 CG2 VAL A 16 -1.405 11.963 2.141 1.00 1.00 C ATOM 0 H VAL A 16 -2.226 10.494 4.333 1.00 1.00 H new ATOM 0 HA VAL A 16 -3.531 10.425 1.802 1.00 1.00 H new ATOM 0 HB VAL A 16 -0.679 9.973 2.704 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.022 10.473 0.363 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.939 8.978 0.453 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -1.685 10.481 -0.140 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -0.419 12.358 1.895 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.144 12.379 1.456 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -1.662 12.240 3.164 1.00 1.00 H new ATOM 244 N CYS A 17 -2.238 7.550 2.709 1.00 1.00 N ATOM 245 CA CYS A 17 -2.302 6.091 2.402 1.00 1.00 C ATOM 246 C CYS A 17 -3.719 5.592 2.676 1.00 1.00 C ATOM 247 O CYS A 17 -4.250 4.824 1.901 1.00 1.00 O ATOM 248 CB CYS A 17 -1.344 5.284 3.279 1.00 1.00 C ATOM 249 SG CYS A 17 -1.456 3.509 2.941 1.00 1.00 S ATOM 0 H CYS A 17 -1.664 7.805 3.513 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.020 5.957 1.358 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.322 5.623 3.108 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.570 5.469 4.329 1.00 1.00 H new ATOM 254 N LYS A 18 -4.286 6.039 3.774 1.00 1.00 N ATOM 255 CA LYS A 18 -5.678 5.628 4.149 1.00 1.00 C ATOM 256 C LYS A 18 -6.592 5.843 2.929 1.00 1.00 C ATOM 257 O LYS A 18 -7.430 5.032 2.595 1.00 1.00 O ATOM 258 CB LYS A 18 -6.152 6.495 5.330 1.00 1.00 C ATOM 259 CG LYS A 18 -7.456 5.962 5.896 1.00 1.00 C ATOM 260 CD LYS A 18 -7.909 6.793 7.125 1.00 1.00 C ATOM 261 CE LYS A 18 -8.253 8.243 6.721 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.730 8.998 7.914 1.00 1.00 N ATOM 0 H LYS A 18 -3.839 6.677 4.432 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.707 4.579 4.445 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.389 6.506 6.109 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.287 7.525 5.001 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.229 5.991 5.128 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.332 4.918 6.184 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.779 6.324 7.584 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.118 6.799 7.875 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.375 8.731 6.297 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.021 8.243 5.948 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -8.961 9.974 7.638 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.579 8.537 8.300 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -7.984 9.010 8.638 1.00 1.00 H new ATOM 276 N GLN A 19 -6.374 6.968 2.303 1.00 1.00 N ATOM 277 CA GLN A 19 -7.163 7.353 1.096 1.00 1.00 C ATOM 278 C GLN A 19 -6.797 6.476 -0.107 1.00 1.00 C ATOM 279 O GLN A 19 -7.670 5.994 -0.801 1.00 1.00 O ATOM 280 CB GLN A 19 -6.882 8.848 0.800 1.00 1.00 C ATOM 281 CG GLN A 19 -7.614 9.351 -0.464 1.00 1.00 C ATOM 282 CD GLN A 19 -9.139 9.242 -0.317 1.00 1.00 C ATOM 283 OE1 GLN A 19 -9.706 8.167 -0.274 1.00 1.00 O ATOM 284 NE2 GLN A 19 -9.843 10.337 -0.232 1.00 1.00 N ATOM 0 H GLN A 19 -5.669 7.650 2.583 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.226 7.202 1.283 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -7.189 9.448 1.656 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -5.809 8.995 0.677 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -7.340 10.389 -0.655 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -7.289 8.771 -1.328 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -9.380 11.245 -0.267 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -10.857 10.285 -0.131 1.00 1.00 H new ATOM 293 N MET A 20 -5.515 6.299 -0.315 1.00 1.00 N ATOM 294 CA MET A 20 -4.974 5.501 -1.426 1.00 1.00 C ATOM 295 C MET A 20 -5.552 4.080 -1.469 1.00 1.00 C ATOM 296 O MET A 20 -6.117 3.652 -2.457 1.00 1.00 O ATOM 297 CB MET A 20 -3.449 5.505 -1.225 1.00 1.00 C ATOM 298 CG MET A 20 -2.794 5.398 -2.566 1.00 1.00 C ATOM 299 SD MET A 20 -0.987 5.301 -2.620 1.00 1.00 S ATOM 300 CE MET A 20 -0.806 3.526 -2.310 1.00 1.00 C ATOM 0 H MET A 20 -4.795 6.705 0.283 1.00 1.00 H new ATOM 0 HA MET A 20 -5.251 5.929 -2.389 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.135 6.420 -0.722 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.148 4.672 -0.589 1.00 1.00 H new ATOM 0 HG2 MET A 20 -3.192 4.513 -3.063 1.00 1.00 H new ATOM 0 HG3 MET A 20 -3.101 6.260 -3.158 1.00 1.00 H new ATOM 0 HE1 MET A 20 0.219 3.312 -2.007 1.00 1.00 H new ATOM 0 HE2 MET A 20 -1.490 3.224 -1.517 1.00 1.00 H new ATOM 0 HE3 MET A 20 -1.038 2.972 -3.220 1.00 1.00 H new ATOM 310 N PHE A 21 -5.370 3.412 -0.360 1.00 1.00 N ATOM 311 CA PHE A 21 -5.843 2.007 -0.171 1.00 1.00 C ATOM 312 C PHE A 21 -6.803 1.826 1.007 1.00 1.00 C ATOM 313 O PHE A 21 -7.911 1.356 0.832 1.00 1.00 O ATOM 314 CB PHE A 21 -4.617 1.114 0.031 1.00 1.00 C ATOM 315 CG PHE A 21 -4.009 0.625 -1.292 1.00 1.00 C ATOM 316 CD1 PHE A 21 -3.512 1.507 -2.231 1.00 1.00 C ATOM 317 CD2 PHE A 21 -3.952 -0.724 -1.556 1.00 1.00 C ATOM 318 CE1 PHE A 21 -2.967 1.041 -3.411 1.00 1.00 C ATOM 319 CE2 PHE A 21 -3.408 -1.190 -2.734 1.00 1.00 C ATOM 320 CZ PHE A 21 -2.915 -0.302 -3.662 1.00 1.00 C ATOM 0 H PHE A 21 -4.894 3.799 0.455 1.00 1.00 H new ATOM 0 HA PHE A 21 -6.407 1.733 -1.063 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.861 1.665 0.591 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.897 0.252 0.637 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -3.550 2.569 -2.041 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -4.338 -1.426 -0.832 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -2.580 1.740 -4.138 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -3.369 -2.252 -2.928 1.00 1.00 H new ATOM 0 HZ PHE A 21 -2.488 -0.665 -4.586 1.00 1.00 H new ATOM 330 N GLY A 22 -6.345 2.209 2.172 1.00 1.00 N ATOM 331 CA GLY A 22 -7.153 2.094 3.416 1.00 1.00 C ATOM 332 C GLY A 22 -6.327 1.524 4.571 1.00 1.00 C ATOM 333 O GLY A 22 -6.783 0.676 5.312 1.00 1.00 O ATOM 0 H GLY A 22 -5.417 2.608 2.312 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.538 3.075 3.693 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -8.015 1.453 3.233 1.00 1.00 H new ATOM 337 N LYS A 23 -5.122 2.029 4.670 1.00 1.00 N ATOM 338 CA LYS A 23 -4.167 1.610 5.740 1.00 1.00 C ATOM 339 C LYS A 23 -3.732 2.919 6.423 1.00 1.00 C ATOM 340 O LYS A 23 -2.872 3.608 5.905 1.00 1.00 O ATOM 341 CB LYS A 23 -2.931 0.889 5.135 1.00 1.00 C ATOM 342 CG LYS A 23 -3.341 -0.475 4.532 1.00 1.00 C ATOM 343 CD LYS A 23 -3.447 -0.426 2.992 1.00 1.00 C ATOM 344 CE LYS A 23 -2.042 -0.228 2.377 1.00 1.00 C ATOM 345 NZ LYS A 23 -2.095 -0.366 0.897 1.00 1.00 N ATOM 0 H LYS A 23 -4.751 2.735 4.034 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.628 0.909 6.436 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.480 1.513 4.364 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -2.176 0.740 5.907 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.611 -1.231 4.820 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.300 -0.782 4.951 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.891 -1.349 2.619 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.105 0.389 2.689 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -1.658 0.757 2.642 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -1.351 -0.962 2.792 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -1.314 -0.973 0.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.002 -0.794 0.620 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.007 0.572 0.457 1.00 1.00 H new ATOM 359 N PRO A 24 -4.329 3.247 7.550 1.00 1.00 N ATOM 360 CA PRO A 24 -4.206 4.596 8.174 1.00 1.00 C ATOM 361 C PRO A 24 -2.808 4.872 8.750 1.00 1.00 C ATOM 362 O PRO A 24 -2.620 5.831 9.471 1.00 1.00 O ATOM 363 CB PRO A 24 -5.305 4.600 9.231 1.00 1.00 C ATOM 364 CG PRO A 24 -5.286 3.127 9.703 1.00 1.00 C ATOM 365 CD PRO A 24 -5.194 2.351 8.374 1.00 1.00 C ATOM 0 HA PRO A 24 -4.325 5.402 7.449 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -5.090 5.294 10.044 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.272 4.885 8.816 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.436 2.920 10.353 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -6.185 2.869 10.262 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.749 1.365 8.507 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -6.174 2.200 7.921 1.00 1.00 H new ATOM 373 N ASN A 25 -1.870 4.024 8.412 1.00 1.00 N ATOM 374 CA ASN A 25 -0.480 4.147 8.873 1.00 1.00 C ATOM 375 C ASN A 25 0.371 4.378 7.638 1.00 1.00 C ATOM 376 O ASN A 25 -0.119 4.499 6.534 1.00 1.00 O ATOM 377 CB ASN A 25 -0.168 2.855 9.576 1.00 1.00 C ATOM 378 CG ASN A 25 -1.017 2.743 10.847 1.00 1.00 C ATOM 379 OD1 ASN A 25 -1.887 1.775 10.940 1.00 1.00 O flip ATOM 380 ND2 ASN A 25 -0.901 3.533 11.762 1.00 1.00 N flip ATOM 0 H ASN A 25 -2.034 3.219 7.807 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.295 4.972 9.561 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -0.371 2.012 8.916 1.00 1.00 H new ATOM 0 HB3 ASN A 25 0.891 2.814 9.829 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -0.223 4.293 11.697 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -1.481 3.437 12.595 1.00 1.00 H new ATOM 387 N GLY A 26 1.648 4.430 7.878 1.00 1.00 N ATOM 388 CA GLY A 26 2.605 4.652 6.758 1.00 1.00 C ATOM 389 C GLY A 26 3.803 5.494 7.167 1.00 1.00 C ATOM 390 O GLY A 26 3.900 5.981 8.276 1.00 1.00 O ATOM 0 H GLY A 26 2.073 4.329 8.800 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.953 3.688 6.387 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.086 5.142 5.934 1.00 1.00 H new ATOM 394 N LYS A 27 4.687 5.623 6.218 1.00 1.00 N ATOM 395 CA LYS A 27 5.951 6.406 6.390 1.00 1.00 C ATOM 396 C LYS A 27 6.142 7.315 5.177 1.00 1.00 C ATOM 397 O LYS A 27 5.346 7.283 4.263 1.00 1.00 O ATOM 398 CB LYS A 27 7.106 5.405 6.511 1.00 1.00 C ATOM 399 CG LYS A 27 7.198 4.845 7.912 1.00 1.00 C ATOM 400 CD LYS A 27 8.197 3.646 7.906 1.00 1.00 C ATOM 401 CE LYS A 27 9.651 4.145 7.799 1.00 1.00 C ATOM 402 NZ LYS A 27 10.587 2.986 7.819 1.00 1.00 N ATOM 0 H LYS A 27 4.584 5.203 5.294 1.00 1.00 H new ATOM 0 HA LYS A 27 5.915 7.031 7.282 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.962 4.592 5.800 1.00 1.00 H new ATOM 0 HB3 LYS A 27 8.044 5.895 6.250 1.00 1.00 H new ATOM 0 HG2 LYS A 27 7.536 5.615 8.605 1.00 1.00 H new ATOM 0 HG3 LYS A 27 6.216 4.517 8.253 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.075 3.061 8.817 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.973 2.984 7.070 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.783 4.714 6.879 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.875 4.819 8.626 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.566 3.329 7.747 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.469 2.460 8.708 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.380 2.359 7.016 1.00 1.00 H new ATOM 416 N CYS A 28 7.185 8.105 5.190 1.00 1.00 N ATOM 417 CA CYS A 28 7.458 9.011 4.054 1.00 1.00 C ATOM 418 C CYS A 28 8.774 8.540 3.418 1.00 1.00 C ATOM 419 O CYS A 28 9.589 7.907 4.062 1.00 1.00 O ATOM 420 CB CYS A 28 7.566 10.455 4.573 1.00 1.00 C ATOM 421 SG CYS A 28 7.805 11.763 3.341 1.00 1.00 S ATOM 0 H CYS A 28 7.862 8.155 5.952 1.00 1.00 H new ATOM 0 HA CYS A 28 6.661 8.990 3.311 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.659 10.681 5.134 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.396 10.499 5.278 1.00 1.00 H new ATOM 426 N MET A 29 8.931 8.869 2.165 1.00 1.00 N ATOM 427 CA MET A 29 10.129 8.496 1.376 1.00 1.00 C ATOM 428 C MET A 29 10.594 9.749 0.637 1.00 1.00 C ATOM 429 O MET A 29 10.396 9.882 -0.548 1.00 1.00 O ATOM 430 CB MET A 29 9.754 7.361 0.372 1.00 1.00 C ATOM 431 CG MET A 29 9.101 6.177 1.110 1.00 1.00 C ATOM 432 SD MET A 29 8.593 4.757 0.111 1.00 1.00 S ATOM 433 CE MET A 29 10.118 3.787 0.235 1.00 1.00 C ATOM 0 H MET A 29 8.243 9.406 1.638 1.00 1.00 H new ATOM 0 HA MET A 29 10.930 8.125 2.016 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.070 7.748 -0.383 1.00 1.00 H new ATOM 0 HB3 MET A 29 10.648 7.022 -0.152 1.00 1.00 H new ATOM 0 HG2 MET A 29 9.801 5.824 1.867 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.223 6.550 1.637 1.00 1.00 H new ATOM 0 HE1 MET A 29 10.005 2.858 -0.324 1.00 1.00 H new ATOM 0 HE2 MET A 29 10.948 4.360 -0.178 1.00 1.00 H new ATOM 0 HE3 MET A 29 10.320 3.558 1.281 1.00 1.00 H new ATOM 443 N ASN A 30 11.203 10.620 1.407 1.00 1.00 N ATOM 444 CA ASN A 30 11.747 11.929 0.919 1.00 1.00 C ATOM 445 C ASN A 30 10.916 12.474 -0.251 1.00 1.00 C ATOM 446 O ASN A 30 11.409 12.765 -1.323 1.00 1.00 O ATOM 447 CB ASN A 30 13.230 11.686 0.521 1.00 1.00 C ATOM 448 CG ASN A 30 13.982 13.015 0.342 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.970 13.290 1.150 1.00 1.00 O flip ATOM 450 ND2 ASN A 30 13.689 13.817 -0.515 1.00 1.00 N flip ATOM 0 H ASN A 30 11.352 10.467 2.404 1.00 1.00 H new ATOM 0 HA ASN A 30 11.691 12.688 1.699 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.722 11.087 1.288 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.272 11.114 -0.406 1.00 1.00 H new ATOM 0 HD21 ASN A 30 12.920 13.621 -1.156 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.211 14.690 -0.597 1.00 1.00 H new ATOM 457 N GLY A 31 9.640 12.575 0.021 1.00 1.00 N ATOM 458 CA GLY A 31 8.664 13.087 -0.972 1.00 1.00 C ATOM 459 C GLY A 31 7.532 12.151 -1.351 1.00 1.00 C ATOM 460 O GLY A 31 6.489 12.662 -1.690 1.00 1.00 O ATOM 0 H GLY A 31 9.229 12.315 0.917 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.230 14.007 -0.581 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.207 13.351 -1.879 1.00 1.00 H new ATOM 464 N LYS A 32 7.708 10.852 -1.319 1.00 1.00 N ATOM 465 CA LYS A 32 6.622 9.932 -1.679 1.00 1.00 C ATOM 466 C LYS A 32 6.225 9.152 -0.430 1.00 1.00 C ATOM 467 O LYS A 32 7.051 8.776 0.364 1.00 1.00 O ATOM 468 CB LYS A 32 7.098 8.970 -2.690 1.00 1.00 C ATOM 469 CG LYS A 32 7.853 9.570 -3.891 1.00 1.00 C ATOM 470 CD LYS A 32 9.328 9.915 -3.544 1.00 1.00 C ATOM 471 CE LYS A 32 10.051 10.399 -4.809 1.00 1.00 C ATOM 472 NZ LYS A 32 11.456 10.767 -4.475 1.00 1.00 N ATOM 0 H LYS A 32 8.581 10.397 -1.051 1.00 1.00 H new ATOM 0 HA LYS A 32 5.779 10.497 -2.077 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.752 8.250 -2.198 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.239 8.415 -3.067 1.00 1.00 H new ATOM 0 HG2 LYS A 32 7.832 8.863 -4.721 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.340 10.471 -4.227 1.00 1.00 H new ATOM 0 HD2 LYS A 32 9.361 10.687 -2.775 1.00 1.00 H new ATOM 0 HD3 LYS A 32 9.832 9.038 -3.137 1.00 1.00 H new ATOM 0 HE2 LYS A 32 10.040 9.616 -5.567 1.00 1.00 H new ATOM 0 HE3 LYS A 32 9.530 11.259 -5.231 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 11.943 11.094 -5.334 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 11.456 11.528 -3.766 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 11.951 9.936 -4.092 1.00 1.00 H new ATOM 486 N CYS A 33 4.956 8.924 -0.321 1.00 1.00 N ATOM 487 CA CYS A 33 4.407 8.175 0.843 1.00 1.00 C ATOM 488 C CYS A 33 4.744 6.677 0.810 1.00 1.00 C ATOM 489 O CYS A 33 5.107 6.117 -0.198 1.00 1.00 O ATOM 490 CB CYS A 33 2.888 8.444 0.847 1.00 1.00 C ATOM 491 SG CYS A 33 1.733 7.626 1.978 1.00 1.00 S ATOM 0 H CYS A 33 4.258 9.228 -0.999 1.00 1.00 H new ATOM 0 HA CYS A 33 4.866 8.520 1.770 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.766 9.516 1.005 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.535 8.229 -0.162 1.00 1.00 H new ATOM 496 N ARG A 34 4.610 6.094 1.967 1.00 1.00 N ATOM 497 CA ARG A 34 4.862 4.649 2.209 1.00 1.00 C ATOM 498 C ARG A 34 3.660 4.152 3.006 1.00 1.00 C ATOM 499 O ARG A 34 3.192 4.842 3.886 1.00 1.00 O ATOM 500 CB ARG A 34 6.121 4.471 3.041 1.00 1.00 C ATOM 501 CG ARG A 34 6.369 2.965 3.354 1.00 1.00 C ATOM 502 CD ARG A 34 6.794 2.213 2.077 1.00 1.00 C ATOM 503 NE ARG A 34 6.482 0.766 2.268 1.00 1.00 N ATOM 504 CZ ARG A 34 7.421 -0.123 2.154 1.00 1.00 C ATOM 505 NH1 ARG A 34 8.275 -0.274 3.128 1.00 1.00 N ATOM 506 NH2 ARG A 34 7.468 -0.839 1.064 1.00 1.00 N ATOM 0 H ARG A 34 4.317 6.596 2.805 1.00 1.00 H new ATOM 0 HA ARG A 34 4.995 4.104 1.274 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.977 4.882 2.506 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.029 5.030 3.972 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.143 2.868 4.115 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.463 2.518 3.762 1.00 1.00 H new ATOM 0 HD2 ARG A 34 6.264 2.606 1.209 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.859 2.352 1.890 1.00 1.00 H new ATOM 0 HE ARG A 34 5.530 0.475 2.488 1.00 1.00 H new ATOM 0 HH11 ARG A 34 8.200 0.303 3.966 1.00 1.00 H new ATOM 0 HH12 ARG A 34 9.018 -0.969 3.052 1.00 1.00 H new ATOM 0 HH21 ARG A 34 6.777 -0.693 0.328 1.00 1.00 H new ATOM 0 HH22 ARG A 34 8.195 -1.545 0.948 1.00 1.00 H new ATOM 520 N CYS A 35 3.198 2.976 2.695 1.00 1.00 N ATOM 521 CA CYS A 35 2.043 2.409 3.410 1.00 1.00 C ATOM 522 C CYS A 35 2.465 1.226 4.262 1.00 1.00 C ATOM 523 O CYS A 35 3.503 0.621 4.070 1.00 1.00 O ATOM 524 CB CYS A 35 0.997 1.935 2.426 1.00 1.00 C ATOM 525 SG CYS A 35 -0.032 3.139 1.562 1.00 1.00 S ATOM 0 H CYS A 35 3.584 2.380 1.962 1.00 1.00 H new ATOM 0 HA CYS A 35 1.632 3.193 4.047 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.509 1.341 1.668 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.329 1.261 2.962 1.00 1.00 H new ATOM 530 N TYR A 36 1.583 0.967 5.181 1.00 1.00 N ATOM 531 CA TYR A 36 1.728 -0.130 6.169 1.00 1.00 C ATOM 532 C TYR A 36 0.575 -1.114 5.910 1.00 1.00 C ATOM 533 O TYR A 36 -0.098 -1.009 4.908 1.00 1.00 O ATOM 534 CB TYR A 36 1.640 0.467 7.575 1.00 1.00 C ATOM 535 CG TYR A 36 2.917 1.185 8.087 1.00 1.00 C ATOM 536 CD1 TYR A 36 3.966 1.621 7.298 1.00 1.00 C ATOM 537 CD2 TYR A 36 2.978 1.398 9.448 1.00 1.00 C ATOM 538 CE1 TYR A 36 5.049 2.256 7.867 1.00 1.00 C ATOM 539 CE2 TYR A 36 4.053 2.029 10.011 1.00 1.00 C ATOM 540 CZ TYR A 36 5.096 2.464 9.231 1.00 1.00 C ATOM 541 OH TYR A 36 6.141 3.082 9.883 1.00 1.00 O ATOM 0 H TYR A 36 0.722 1.502 5.291 1.00 1.00 H new ATOM 0 HA TYR A 36 2.683 -0.647 6.080 1.00 1.00 H new ATOM 0 HB2 TYR A 36 0.814 1.178 7.596 1.00 1.00 H new ATOM 0 HB3 TYR A 36 1.391 -0.332 8.273 1.00 1.00 H new ATOM 0 HD1 TYR A 36 3.936 1.463 6.230 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.167 1.062 10.077 1.00 1.00 H new ATOM 0 HE1 TYR A 36 5.864 2.592 7.243 1.00 1.00 H new ATOM 0 HE2 TYR A 36 4.082 2.187 11.079 1.00 1.00 H new ATOM 0 HH TYR A 36 5.952 3.117 10.844 1.00 1.00 H new ATOM 551 N SER A 37 0.393 -2.037 6.818 1.00 1.00 N ATOM 552 CA SER A 37 -0.688 -3.051 6.682 1.00 1.00 C ATOM 553 C SER A 37 -1.774 -2.724 7.739 1.00 1.00 C ATOM 554 O SER A 37 -2.015 -3.526 8.627 1.00 1.00 O ATOM 555 CB SER A 37 -0.039 -4.446 6.892 1.00 1.00 C ATOM 556 OG SER A 37 -1.103 -5.366 6.687 1.00 1.00 O ATOM 557 OXT SER A 37 -2.313 -1.638 7.584 1.00 1.00 O ATOM 0 H SER A 37 0.959 -2.130 7.661 1.00 1.00 H new ATOM 0 HA SER A 37 -1.166 -3.044 5.703 1.00 1.00 H new ATOM 0 HB2 SER A 37 0.774 -4.616 6.187 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.382 -4.542 7.893 1.00 1.00 H new ATOM 0 HG SER A 37 -0.771 -6.281 6.802 1.00 1.00 H new