USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 303 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 5 ASN : amide:sc= -0.0137 K(o=0.33,f=-5.9!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -108:sc= 0.341 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -173:sc=-2.54e-05 (180deg=-0.111) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0702 K(o=0.07,f=-3.3!) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= -0.043 (180deg=-0.303) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.104) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00767) USER MOD Single : A 29 MET CE :methyl 171:sc= -0.0389 (180deg=-0.219) USER MOD Single : A 30 ASN : amide:sc= -0.13 K(o=-0.13,f=-1.5) USER MOD Single : A 34 HIS : no HD1:sc= -2.33 K(o=-2.3,f=-2.9!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 161:sc= -0.0666 (180deg=-0.521) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.558 -7.357 1.784 1.00 0.00 N ATOM 11 CA VAL A 2 3.641 -7.730 0.706 1.00 0.00 C ATOM 12 C VAL A 2 3.903 -6.750 -0.416 1.00 0.00 C ATOM 13 O VAL A 2 3.298 -5.689 -0.425 1.00 0.00 O ATOM 14 CB VAL A 2 2.181 -7.722 1.249 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.142 -7.927 0.111 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.015 -8.829 2.327 1.00 0.00 C ATOM 0 HA VAL A 2 3.794 -8.739 0.324 1.00 0.00 H new ATOM 0 HB VAL A 2 1.995 -6.745 1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.136 -7.915 0.530 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.240 -7.124 -0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.321 -8.885 -0.377 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.992 -8.819 2.704 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.230 -9.802 1.885 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.706 -8.643 3.149 1.00 0.00 H new ATOM 26 N ILE A 3 4.810 -7.088 -1.365 1.00 0.00 N ATOM 27 CA ILE A 3 5.062 -6.200 -2.498 1.00 0.00 C ATOM 28 C ILE A 3 3.890 -6.351 -3.429 1.00 0.00 C ATOM 29 O ILE A 3 3.379 -7.458 -3.522 1.00 0.00 O ATOM 30 CB ILE A 3 6.366 -6.536 -3.297 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.618 -6.811 -2.403 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.661 -5.441 -4.368 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.964 -5.660 -1.428 1.00 0.00 C ATOM 0 H ILE A 3 5.360 -7.947 -1.361 1.00 0.00 H new ATOM 0 HA ILE A 3 5.192 -5.190 -2.110 1.00 0.00 H new ATOM 0 HB ILE A 3 6.165 -7.481 -3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.447 -7.721 -1.828 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.477 -6.998 -3.047 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.572 -5.697 -4.909 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.827 -5.382 -5.068 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.791 -4.477 -3.876 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.844 -5.930 -0.845 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.169 -4.752 -1.995 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.123 -5.487 -0.757 1.00 0.00 H new ATOM 45 N ILE A 4 3.464 -5.276 -4.141 1.00 0.00 N ATOM 46 CA ILE A 4 2.460 -5.436 -5.190 1.00 0.00 C ATOM 47 C ILE A 4 2.893 -4.596 -6.381 1.00 0.00 C ATOM 48 O ILE A 4 3.368 -3.490 -6.178 1.00 0.00 O ATOM 49 CB ILE A 4 0.986 -5.163 -4.757 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.783 -3.786 -4.053 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.405 -6.345 -3.919 1.00 0.00 C ATOM 52 CD1 ILE A 4 1.103 -3.772 -2.534 1.00 0.00 C ATOM 0 H ILE A 4 3.797 -4.322 -4.004 1.00 0.00 H new ATOM 0 HA ILE A 4 2.425 -6.492 -5.458 1.00 0.00 H new ATOM 0 HB ILE A 4 0.411 -5.099 -5.681 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.411 -3.046 -4.548 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -0.251 -3.472 -4.194 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.623 -6.119 -3.635 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.425 -7.258 -4.515 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.007 -6.485 -3.021 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.932 -2.772 -2.135 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.457 -4.483 -2.020 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.145 -4.051 -2.379 1.00 0.00 H new ATOM 64 N ASN A 5 2.763 -5.119 -7.621 1.00 0.00 N ATOM 65 CA ASN A 5 3.341 -4.454 -8.794 1.00 0.00 C ATOM 66 C ASN A 5 2.243 -3.699 -9.500 1.00 0.00 C ATOM 67 O ASN A 5 1.855 -4.107 -10.584 1.00 0.00 O ATOM 68 CB ASN A 5 4.019 -5.524 -9.704 1.00 0.00 C ATOM 69 CG ASN A 5 5.049 -6.345 -8.961 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.238 -6.146 -7.770 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.740 -7.283 -9.645 1.00 0.00 N ATOM 0 H ASN A 5 2.269 -5.987 -7.827 1.00 0.00 H new ATOM 0 HA ASN A 5 4.112 -3.737 -8.511 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.255 -6.187 -10.111 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.495 -5.028 -10.550 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.442 -7.848 -9.168 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.560 -7.426 -10.639 1.00 0.00 H new ATOM 78 N VAL A 6 1.730 -2.603 -8.888 1.00 0.00 N ATOM 79 CA VAL A 6 0.607 -1.868 -9.477 1.00 0.00 C ATOM 80 C VAL A 6 0.976 -0.413 -9.674 1.00 0.00 C ATOM 81 O VAL A 6 1.594 0.148 -8.783 1.00 0.00 O ATOM 82 CB VAL A 6 -0.638 -1.997 -8.552 1.00 0.00 C ATOM 83 CG1 VAL A 6 -1.849 -1.202 -9.117 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.015 -3.494 -8.366 1.00 0.00 C ATOM 0 H VAL A 6 2.074 -2.223 -8.006 1.00 0.00 H new ATOM 0 HA VAL A 6 0.370 -2.292 -10.453 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.382 -1.570 -7.582 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.702 -1.313 -8.447 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.586 -0.147 -9.198 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.109 -1.587 -10.103 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.887 -3.572 -7.717 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.244 -3.935 -9.336 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.178 -4.027 -7.914 1.00 0.00 H new ATOM 94 N LYS A 7 0.602 0.211 -10.820 1.00 0.00 N ATOM 95 CA LYS A 7 0.907 1.625 -11.037 1.00 0.00 C ATOM 96 C LYS A 7 0.218 2.435 -9.951 1.00 0.00 C ATOM 97 O LYS A 7 -0.968 2.675 -10.095 1.00 0.00 O ATOM 98 CB LYS A 7 0.511 2.073 -12.483 1.00 0.00 C ATOM 99 CG LYS A 7 -1.007 1.950 -12.840 1.00 0.00 C ATOM 100 CD LYS A 7 -1.716 3.329 -12.970 1.00 0.00 C ATOM 101 CE LYS A 7 -3.251 3.168 -13.141 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.572 2.336 -14.319 1.00 0.00 N ATOM 0 H LYS A 7 0.101 -0.241 -11.585 1.00 0.00 H new ATOM 0 HA LYS A 7 1.981 1.798 -10.965 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.814 3.111 -12.617 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.082 1.479 -13.197 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.111 1.405 -13.778 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.508 1.361 -12.072 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.509 3.930 -12.085 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.309 3.869 -13.825 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.674 2.713 -12.245 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.713 4.149 -13.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.600 2.342 -14.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.089 2.719 -15.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.254 1.360 -14.152 1.00 0.00 H new ATOM 116 N CYS A 8 0.897 2.873 -8.865 1.00 0.00 N ATOM 117 CA CYS A 8 0.210 3.705 -7.870 1.00 0.00 C ATOM 118 C CYS A 8 0.307 5.129 -8.317 1.00 0.00 C ATOM 119 O CYS A 8 1.188 5.424 -9.111 1.00 0.00 O ATOM 120 CB CYS A 8 0.807 3.679 -6.437 1.00 0.00 C ATOM 121 SG CYS A 8 2.305 4.705 -6.165 1.00 0.00 S ATOM 0 H CYS A 8 1.877 2.672 -8.666 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.800 3.299 -7.811 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.036 4.006 -5.739 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.048 2.646 -6.185 1.00 0.00 H new ATOM 126 N LYS A 9 -0.551 6.015 -7.759 1.00 0.00 N ATOM 127 CA LYS A 9 -0.314 7.447 -7.883 1.00 0.00 C ATOM 128 C LYS A 9 -0.311 8.026 -6.489 1.00 0.00 C ATOM 129 O LYS A 9 0.662 8.677 -6.130 1.00 0.00 O ATOM 130 CB LYS A 9 -1.339 8.081 -8.874 1.00 0.00 C ATOM 131 CG LYS A 9 -0.819 9.287 -9.733 1.00 0.00 C ATOM 132 CD LYS A 9 -1.089 10.711 -9.164 1.00 0.00 C ATOM 133 CE LYS A 9 -0.360 11.020 -7.834 1.00 0.00 C ATOM 134 NZ LYS A 9 -0.504 12.436 -7.444 1.00 0.00 N ATOM 0 H LYS A 9 -1.388 5.760 -7.235 1.00 0.00 H new ATOM 0 HA LYS A 9 0.655 7.676 -8.326 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.686 7.302 -9.553 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.205 8.416 -8.303 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.256 9.171 -9.868 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.273 9.223 -10.722 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.789 11.449 -9.908 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.162 10.830 -9.012 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.760 10.384 -7.045 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.698 10.777 -7.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.002 12.602 -6.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.100 13.043 -8.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.512 12.662 -7.323 1.00 0.00 H new ATOM 148 N ILE A 10 -1.398 7.804 -5.694 1.00 0.00 N ATOM 149 CA ILE A 10 -1.508 8.355 -4.342 1.00 0.00 C ATOM 150 C ILE A 10 -1.343 7.257 -3.274 1.00 0.00 C ATOM 151 O ILE A 10 -2.065 6.268 -3.213 1.00 0.00 O ATOM 152 CB ILE A 10 -2.807 9.215 -4.138 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.078 8.539 -4.738 1.00 0.00 C ATOM 154 CG2 ILE A 10 -2.677 10.687 -4.676 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.425 9.072 -4.171 1.00 0.00 C ATOM 0 H ILE A 10 -2.202 7.245 -5.981 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.679 9.051 -4.213 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.926 9.272 -3.056 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.073 8.681 -5.819 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.022 7.466 -4.557 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.611 11.222 -4.502 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.865 11.195 -4.155 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.465 10.666 -5.745 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.253 8.545 -4.645 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.458 8.906 -3.094 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.509 10.139 -4.376 1.00 0.00 H new ATOM 167 N SER A 11 -0.359 7.440 -2.365 1.00 0.00 N ATOM 168 CA SER A 11 -0.159 6.484 -1.279 1.00 0.00 C ATOM 169 C SER A 11 -1.466 6.241 -0.572 1.00 0.00 C ATOM 170 O SER A 11 -1.649 5.132 -0.095 1.00 0.00 O ATOM 171 CB SER A 11 0.893 6.994 -0.259 1.00 0.00 C ATOM 172 OG SER A 11 2.130 7.226 -0.955 1.00 0.00 O ATOM 0 H SER A 11 0.291 8.226 -2.369 1.00 0.00 H new ATOM 0 HA SER A 11 0.211 5.555 -1.713 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.547 7.913 0.214 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.037 6.261 0.535 1.00 0.00 H new ATOM 0 HG SER A 11 2.805 7.551 -0.323 1.00 0.00 H new ATOM 178 N ARG A 12 -2.399 7.216 -0.500 1.00 0.00 N ATOM 179 CA ARG A 12 -3.683 6.943 0.146 1.00 0.00 C ATOM 180 C ARG A 12 -4.459 5.867 -0.599 1.00 0.00 C ATOM 181 O ARG A 12 -5.034 5.013 0.059 1.00 0.00 O ATOM 182 CB ARG A 12 -4.469 8.277 0.333 1.00 0.00 C ATOM 183 CG ARG A 12 -5.692 8.187 1.296 1.00 0.00 C ATOM 184 CD ARG A 12 -7.009 7.786 0.583 1.00 0.00 C ATOM 185 NE ARG A 12 -8.044 7.536 1.590 1.00 0.00 N ATOM 186 CZ ARG A 12 -8.766 8.471 2.164 1.00 0.00 C ATOM 187 NH1 ARG A 12 -8.668 9.758 1.934 1.00 0.00 N ATOM 188 NH2 ARG A 12 -9.643 8.037 3.032 1.00 0.00 N ATOM 0 H ARG A 12 -2.287 8.161 -0.868 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.516 6.532 1.142 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.783 9.036 0.709 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.817 8.617 -0.642 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.476 7.460 2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.831 9.151 1.785 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.327 8.579 -0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.852 6.894 -0.023 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.216 6.569 1.864 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.986 10.105 1.260 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.274 10.412 2.430 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.725 7.037 3.218 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.245 8.698 3.523 1.00 0.00 H new ATOM 202 N GLN A 13 -4.484 5.849 -1.952 1.00 0.00 N ATOM 203 CA GLN A 13 -5.247 4.813 -2.658 1.00 0.00 C ATOM 204 C GLN A 13 -4.636 3.444 -2.487 1.00 0.00 C ATOM 205 O GLN A 13 -5.393 2.495 -2.622 1.00 0.00 O ATOM 206 CB GLN A 13 -5.516 5.007 -4.180 1.00 0.00 C ATOM 207 CG GLN A 13 -4.316 4.595 -5.089 1.00 0.00 C ATOM 208 CD GLN A 13 -4.494 5.062 -6.512 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.779 5.956 -6.939 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.439 4.470 -7.274 1.00 0.00 N ATOM 0 H GLN A 13 -4.001 6.517 -2.552 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.214 4.912 -2.166 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.391 4.422 -4.462 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.758 6.053 -4.366 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.395 5.013 -4.684 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.207 3.511 -5.075 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.017 3.726 -6.883 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.574 4.766 -8.241 1.00 0.00 H new ATOM 219 N CYS A 14 -3.318 3.304 -2.209 1.00 0.00 N ATOM 220 CA CYS A 14 -2.825 1.974 -1.806 1.00 0.00 C ATOM 221 C CYS A 14 -3.054 1.683 -0.334 1.00 0.00 C ATOM 222 O CYS A 14 -3.011 0.525 0.061 1.00 0.00 O ATOM 223 CB CYS A 14 -1.321 1.762 -2.066 1.00 0.00 C ATOM 224 SG CYS A 14 -0.920 1.800 -3.831 1.00 0.00 S ATOM 0 H CYS A 14 -2.619 4.046 -2.252 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.406 1.296 -2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.752 2.535 -1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.013 0.805 -1.646 1.00 0.00 H new ATOM 229 N LEU A 15 -3.291 2.707 0.525 1.00 0.00 N ATOM 230 CA LEU A 15 -3.537 2.451 1.931 1.00 0.00 C ATOM 231 C LEU A 15 -4.838 1.684 1.958 1.00 0.00 C ATOM 232 O LEU A 15 -4.863 0.668 2.633 1.00 0.00 O ATOM 233 CB LEU A 15 -3.585 3.769 2.760 1.00 0.00 C ATOM 234 CG LEU A 15 -3.404 3.628 4.302 1.00 0.00 C ATOM 235 CD1 LEU A 15 -4.428 2.660 4.949 1.00 0.00 C ATOM 236 CD2 LEU A 15 -1.957 3.222 4.708 1.00 0.00 C ATOM 0 H LEU A 15 -3.313 3.691 0.258 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.735 1.879 2.397 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.809 4.436 2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.542 4.256 2.572 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.596 4.627 4.693 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.249 2.606 6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.439 3.025 4.768 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.317 1.668 4.512 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.893 3.140 5.793 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.708 2.262 4.256 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.255 3.980 4.360 1.00 0.00 H new ATOM 248 N GLU A 16 -5.921 2.093 1.254 1.00 0.00 N ATOM 249 CA GLU A 16 -7.178 1.340 1.384 1.00 0.00 C ATOM 250 C GLU A 16 -6.982 -0.174 1.325 1.00 0.00 C ATOM 251 O GLU A 16 -7.264 -0.797 2.336 1.00 0.00 O ATOM 252 CB GLU A 16 -8.357 1.754 0.451 1.00 0.00 C ATOM 253 CG GLU A 16 -9.023 3.113 0.808 1.00 0.00 C ATOM 254 CD GLU A 16 -8.110 4.273 0.518 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.278 4.607 1.406 1.00 0.00 O ATOM 256 OE2 GLU A 16 -8.224 4.861 -0.590 1.00 0.00 O ATOM 0 H GLU A 16 -5.948 2.896 0.625 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.491 1.635 2.386 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.991 1.803 -0.574 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.117 0.974 0.481 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.947 3.226 0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.295 3.119 1.864 1.00 0.00 H new ATOM 263 N PRO A 17 -6.523 -0.852 0.244 1.00 0.00 N ATOM 264 CA PRO A 17 -6.437 -2.309 0.284 1.00 0.00 C ATOM 265 C PRO A 17 -5.431 -2.791 1.303 1.00 0.00 C ATOM 266 O PRO A 17 -5.653 -3.860 1.851 1.00 0.00 O ATOM 267 CB PRO A 17 -6.015 -2.625 -1.174 1.00 0.00 C ATOM 268 CG PRO A 17 -5.292 -1.341 -1.644 1.00 0.00 C ATOM 269 CD PRO A 17 -6.124 -0.207 -0.995 1.00 0.00 C ATOM 0 HA PRO A 17 -7.357 -2.806 0.591 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.357 -3.493 -1.219 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.879 -2.848 -1.800 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.254 -1.319 -1.312 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.281 -1.260 -2.731 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.535 0.694 -0.823 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.979 0.083 -1.606 1.00 0.00 H new ATOM 277 N CYS A 18 -4.337 -2.047 1.599 1.00 0.00 N ATOM 278 CA CYS A 18 -3.425 -2.519 2.640 1.00 0.00 C ATOM 279 C CYS A 18 -4.215 -2.721 3.924 1.00 0.00 C ATOM 280 O CYS A 18 -4.052 -3.722 4.611 1.00 0.00 O ATOM 281 CB CYS A 18 -2.250 -1.525 2.879 1.00 0.00 C ATOM 282 SG CYS A 18 -1.172 -1.196 1.439 1.00 0.00 S ATOM 0 H CYS A 18 -4.083 -1.166 1.153 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.983 -3.461 2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.666 -0.577 3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.632 -1.912 3.689 1.00 0.00 H new ATOM 287 N LYS A 19 -5.098 -1.766 4.290 1.00 0.00 N ATOM 288 CA LYS A 19 -5.862 -1.887 5.528 1.00 0.00 C ATOM 289 C LYS A 19 -6.840 -3.033 5.419 1.00 0.00 C ATOM 290 O LYS A 19 -6.928 -3.811 6.356 1.00 0.00 O ATOM 291 CB LYS A 19 -6.623 -0.572 5.857 1.00 0.00 C ATOM 292 CG LYS A 19 -7.315 -0.627 7.247 1.00 0.00 C ATOM 293 CD LYS A 19 -7.986 0.730 7.595 1.00 0.00 C ATOM 294 CE LYS A 19 -8.634 0.695 9.005 1.00 0.00 C ATOM 295 NZ LYS A 19 -7.622 0.408 10.043 1.00 0.00 N ATOM 0 H LYS A 19 -5.290 -0.922 3.750 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.160 -2.082 6.339 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.925 0.265 5.833 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.372 -0.385 5.087 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.065 -1.418 7.252 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.581 -0.879 8.012 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.243 1.526 7.554 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.746 0.964 6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.113 1.652 9.213 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.415 -0.065 9.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.011 0.636 10.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.367 -0.600 10.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.774 0.985 9.870 1.00 0.00 H new ATOM 309 N LYS A 20 -7.586 -3.148 4.293 1.00 0.00 N ATOM 310 CA LYS A 20 -8.596 -4.201 4.190 1.00 0.00 C ATOM 311 C LYS A 20 -7.986 -5.541 4.540 1.00 0.00 C ATOM 312 O LYS A 20 -8.550 -6.253 5.356 1.00 0.00 O ATOM 313 CB LYS A 20 -9.230 -4.341 2.776 1.00 0.00 C ATOM 314 CG LYS A 20 -10.154 -3.153 2.385 1.00 0.00 C ATOM 315 CD LYS A 20 -10.830 -3.411 1.009 1.00 0.00 C ATOM 316 CE LYS A 20 -11.817 -2.276 0.627 1.00 0.00 C ATOM 317 NZ LYS A 20 -11.105 -0.990 0.492 1.00 0.00 N ATOM 0 H LYS A 20 -7.505 -2.542 3.476 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.382 -3.908 4.886 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.433 -4.428 2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.805 -5.266 2.735 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.918 -3.013 3.150 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.572 -2.232 2.343 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.064 -3.500 0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.363 -4.361 1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.316 -2.521 -0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.593 -2.190 1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.748 -0.278 0.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.779 -0.674 1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.286 -1.111 -0.137 1.00 0.00 H new ATOM 331 N ALA A 21 -6.836 -5.902 3.927 1.00 0.00 N ATOM 332 CA ALA A 21 -6.250 -7.214 4.200 1.00 0.00 C ATOM 333 C ALA A 21 -5.930 -7.336 5.675 1.00 0.00 C ATOM 334 O ALA A 21 -6.390 -8.276 6.304 1.00 0.00 O ATOM 335 CB ALA A 21 -4.978 -7.453 3.345 1.00 0.00 C ATOM 0 H ALA A 21 -6.319 -5.322 3.266 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.978 -7.978 3.927 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.567 -8.437 3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.236 -7.402 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.236 -6.688 3.575 1.00 0.00 H new ATOM 341 N GLY A 22 -5.149 -6.382 6.232 1.00 0.00 N ATOM 342 CA GLY A 22 -4.829 -6.401 7.665 1.00 0.00 C ATOM 343 C GLY A 22 -3.450 -5.838 7.945 1.00 0.00 C ATOM 344 O GLY A 22 -2.632 -6.493 8.580 1.00 0.00 O ATOM 0 H GLY A 22 -4.738 -5.604 5.715 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.575 -5.823 8.211 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.885 -7.424 8.036 1.00 0.00 H new ATOM 348 N MET A 23 -3.182 -4.606 7.452 1.00 0.00 N ATOM 349 CA MET A 23 -1.849 -4.030 7.554 1.00 0.00 C ATOM 350 C MET A 23 -1.854 -2.937 8.582 1.00 0.00 C ATOM 351 O MET A 23 -2.849 -2.237 8.683 1.00 0.00 O ATOM 352 CB MET A 23 -1.394 -3.422 6.208 1.00 0.00 C ATOM 353 CG MET A 23 -1.126 -4.494 5.116 1.00 0.00 C ATOM 354 SD MET A 23 -1.960 -6.101 5.302 1.00 0.00 S ATOM 355 CE MET A 23 -1.297 -6.944 3.831 1.00 0.00 C ATOM 0 H MET A 23 -3.869 -4.011 6.989 1.00 0.00 H new ATOM 0 HA MET A 23 -1.162 -4.828 7.835 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.158 -2.731 5.851 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.487 -2.839 6.367 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.415 -4.074 4.153 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.052 -4.674 5.076 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.702 -7.955 3.777 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.581 -6.391 2.936 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.210 -6.992 3.898 1.00 0.00 H new ATOM 365 N ARG A 24 -0.737 -2.781 9.320 1.00 0.00 N ATOM 366 CA ARG A 24 -0.643 -1.691 10.266 1.00 0.00 C ATOM 367 C ARG A 24 -0.078 -0.499 9.523 1.00 0.00 C ATOM 368 O ARG A 24 -0.378 0.595 9.981 1.00 0.00 O ATOM 369 CB ARG A 24 0.246 -2.130 11.455 1.00 0.00 C ATOM 370 CG ARG A 24 0.097 -1.269 12.741 1.00 0.00 C ATOM 371 CD ARG A 24 -1.224 -1.576 13.493 1.00 0.00 C ATOM 372 NE ARG A 24 -1.169 -1.213 14.908 1.00 0.00 N ATOM 373 CZ ARG A 24 -1.465 -0.024 15.372 1.00 0.00 C ATOM 374 NH1 ARG A 24 -1.772 1.018 14.641 1.00 0.00 N ATOM 375 NH2 ARG A 24 -1.443 0.074 16.674 1.00 0.00 N ATOM 0 H ARG A 24 0.083 -3.386 9.271 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.613 -1.416 10.680 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.012 -3.166 11.701 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.289 -2.105 11.138 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.943 -1.455 13.403 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.126 -0.212 12.476 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.042 -1.036 13.016 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.449 -2.639 13.404 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.883 -1.929 15.575 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.794 0.939 13.624 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.990 1.909 15.088 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.208 -0.739 17.243 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.661 0.964 17.122 1.00 0.00 H new ATOM 389 N PHE A 25 0.705 -0.659 8.410 1.00 0.00 N ATOM 390 CA PHE A 25 1.206 0.526 7.709 1.00 0.00 C ATOM 391 C PHE A 25 1.105 0.360 6.212 1.00 0.00 C ATOM 392 O PHE A 25 0.828 -0.737 5.755 1.00 0.00 O ATOM 393 CB PHE A 25 2.688 0.815 8.076 1.00 0.00 C ATOM 394 CG PHE A 25 2.950 0.455 9.544 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.408 1.242 10.565 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.723 -0.665 9.880 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.592 0.879 11.901 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.952 -0.996 11.216 1.00 0.00 C ATOM 399 CZ PHE A 25 3.378 -0.227 12.232 1.00 0.00 C ATOM 0 H PHE A 25 0.981 -1.556 8.010 1.00 0.00 H new ATOM 0 HA PHE A 25 0.584 1.363 8.025 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.349 0.239 7.429 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.914 1.868 7.906 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.847 2.131 10.320 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.145 -1.278 9.097 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.123 1.457 12.683 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.572 -1.845 11.464 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.541 -0.487 13.268 1.00 0.00 H new ATOM 409 N GLY A 26 1.354 1.438 5.429 1.00 0.00 N ATOM 410 CA GLY A 26 1.392 1.284 3.979 1.00 0.00 C ATOM 411 C GLY A 26 2.122 2.432 3.317 1.00 0.00 C ATOM 412 O GLY A 26 1.883 3.566 3.699 1.00 0.00 O ATOM 0 H GLY A 26 1.524 2.383 5.772 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.883 0.345 3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.375 1.227 3.592 1.00 0.00 H new ATOM 416 N LYS A 27 3.011 2.140 2.336 1.00 0.00 N ATOM 417 CA LYS A 27 3.855 3.166 1.716 1.00 0.00 C ATOM 418 C LYS A 27 3.766 2.957 0.218 1.00 0.00 C ATOM 419 O LYS A 27 3.706 1.793 -0.145 1.00 0.00 O ATOM 420 CB LYS A 27 5.283 2.877 2.264 1.00 0.00 C ATOM 421 CG LYS A 27 6.410 3.813 1.756 1.00 0.00 C ATOM 422 CD LYS A 27 6.256 5.276 2.252 1.00 0.00 C ATOM 423 CE LYS A 27 7.558 6.102 2.046 1.00 0.00 C ATOM 424 NZ LYS A 27 7.997 6.139 0.637 1.00 0.00 N ATOM 0 H LYS A 27 3.155 1.201 1.964 1.00 0.00 H new ATOM 0 HA LYS A 27 3.570 4.196 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.252 2.937 3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.548 1.851 2.008 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.373 3.424 2.085 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.418 3.804 0.666 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.435 5.755 1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.991 5.274 3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.396 7.121 2.398 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.353 5.676 2.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.839 6.744 0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.229 5.176 0.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.233 6.523 0.045 1.00 0.00 H new ATOM 438 N CYS A 28 3.760 4.003 -0.656 1.00 0.00 N ATOM 439 CA CYS A 28 3.916 3.779 -2.098 1.00 0.00 C ATOM 440 C CYS A 28 5.290 4.299 -2.448 1.00 0.00 C ATOM 441 O CYS A 28 5.658 5.335 -1.919 1.00 0.00 O ATOM 442 CB CYS A 28 2.928 4.406 -3.127 1.00 0.00 C ATOM 443 SG CYS A 28 3.346 3.671 -4.762 1.00 0.00 S ATOM 0 H CYS A 28 3.651 4.980 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 28 3.715 2.713 -2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.895 4.188 -2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.029 5.491 -3.151 1.00 0.00 H new ATOM 448 N MET A 29 6.023 3.595 -3.340 1.00 0.00 N ATOM 449 CA MET A 29 7.307 4.074 -3.820 1.00 0.00 C ATOM 450 C MET A 29 7.067 4.359 -5.286 1.00 0.00 C ATOM 451 O MET A 29 6.971 3.395 -6.026 1.00 0.00 O ATOM 452 CB MET A 29 8.341 2.947 -3.591 1.00 0.00 C ATOM 453 CG MET A 29 8.563 2.696 -2.076 1.00 0.00 C ATOM 454 SD MET A 29 9.542 1.187 -1.767 1.00 0.00 S ATOM 455 CE MET A 29 11.001 1.427 -2.827 1.00 0.00 C ATOM 0 H MET A 29 5.735 2.698 -3.731 1.00 0.00 H new ATOM 0 HA MET A 29 7.689 4.963 -3.319 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.996 2.030 -4.069 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.287 3.215 -4.061 1.00 0.00 H new ATOM 0 HG2 MET A 29 9.072 3.554 -1.638 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.597 2.610 -1.578 1.00 0.00 H new ATOM 0 HE1 MET A 29 11.741 0.658 -2.607 1.00 0.00 H new ATOM 0 HE2 MET A 29 10.706 1.357 -3.874 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.432 2.410 -2.636 1.00 0.00 H new ATOM 465 N ASN A 30 6.940 5.654 -5.673 1.00 0.00 N ATOM 466 CA ASN A 30 6.529 6.045 -7.022 1.00 0.00 C ATOM 467 C ASN A 30 6.664 4.944 -8.051 1.00 0.00 C ATOM 468 O ASN A 30 7.708 4.842 -8.676 1.00 0.00 O ATOM 469 CB ASN A 30 7.336 7.289 -7.484 1.00 0.00 C ATOM 470 CG ASN A 30 6.935 7.734 -8.874 1.00 0.00 C ATOM 471 OD1 ASN A 30 5.831 7.432 -9.300 1.00 0.00 O ATOM 472 ND2 ASN A 30 7.805 8.459 -9.613 1.00 0.00 N ATOM 0 H ASN A 30 7.121 6.444 -5.053 1.00 0.00 H new ATOM 0 HA ASN A 30 5.466 6.277 -6.955 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.178 8.107 -6.781 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.401 7.057 -7.469 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.545 8.767 -10.550 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.721 8.698 -9.233 1.00 0.00 H new ATOM 479 N GLY A 31 5.609 4.115 -8.233 1.00 0.00 N ATOM 480 CA GLY A 31 5.658 3.046 -9.224 1.00 0.00 C ATOM 481 C GLY A 31 4.943 1.842 -8.664 1.00 0.00 C ATOM 482 O GLY A 31 3.861 1.532 -9.137 1.00 0.00 O ATOM 0 H GLY A 31 4.735 4.174 -7.711 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.187 3.368 -10.153 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.692 2.796 -9.461 1.00 0.00 H new ATOM 486 N LYS A 32 5.540 1.182 -7.645 1.00 0.00 N ATOM 487 CA LYS A 32 4.957 -0.033 -7.072 1.00 0.00 C ATOM 488 C LYS A 32 4.467 0.293 -5.684 1.00 0.00 C ATOM 489 O LYS A 32 4.985 1.251 -5.132 1.00 0.00 O ATOM 490 CB LYS A 32 6.065 -1.117 -6.977 1.00 0.00 C ATOM 491 CG LYS A 32 6.652 -1.452 -8.379 1.00 0.00 C ATOM 492 CD LYS A 32 8.101 -2.015 -8.300 1.00 0.00 C ATOM 493 CE LYS A 32 8.253 -3.314 -7.461 1.00 0.00 C ATOM 494 NZ LYS A 32 7.562 -4.448 -8.104 1.00 0.00 N ATOM 0 H LYS A 32 6.416 1.474 -7.212 1.00 0.00 H new ATOM 0 HA LYS A 32 4.135 -0.396 -7.689 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.862 -0.768 -6.321 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.654 -2.021 -6.527 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.009 -2.180 -8.874 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.648 -0.553 -8.995 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.455 -2.210 -9.312 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.751 -1.249 -7.877 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.310 -3.550 -7.340 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.845 -3.155 -6.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.707 -4.686 -7.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.295 -4.187 -9.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.196 -5.272 -8.129 1.00 0.00 H new ATOM 508 N CYS A 33 3.507 -0.478 -5.114 1.00 0.00 N ATOM 509 CA CYS A 33 3.057 -0.215 -3.746 1.00 0.00 C ATOM 510 C CYS A 33 3.602 -1.265 -2.808 1.00 0.00 C ATOM 511 O CYS A 33 3.915 -2.361 -3.246 1.00 0.00 O ATOM 512 CB CYS A 33 1.517 -0.046 -3.589 1.00 0.00 C ATOM 513 SG CYS A 33 1.105 1.714 -3.785 1.00 0.00 S ATOM 0 H CYS A 33 3.047 -1.263 -5.575 1.00 0.00 H new ATOM 0 HA CYS A 33 3.464 0.759 -3.476 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.993 -0.643 -4.335 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.195 -0.404 -2.611 1.00 0.00 H new ATOM 518 N HIS A 34 3.721 -0.896 -1.507 1.00 0.00 N ATOM 519 CA HIS A 34 4.262 -1.792 -0.491 1.00 0.00 C ATOM 520 C HIS A 34 3.211 -1.819 0.592 1.00 0.00 C ATOM 521 O HIS A 34 2.985 -0.779 1.191 1.00 0.00 O ATOM 522 CB HIS A 34 5.605 -1.213 0.022 1.00 0.00 C ATOM 523 CG HIS A 34 6.591 -1.249 -1.115 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.553 -2.137 -1.210 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.627 -0.412 -2.171 1.00 0.00 C ATOM 526 CE1 HIS A 34 8.221 -1.939 -2.301 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.737 -0.953 -2.908 1.00 0.00 N ATOM 0 H HIS A 34 3.445 0.019 -1.152 1.00 0.00 H new ATOM 0 HA HIS A 34 4.470 -2.798 -0.856 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.469 -0.191 0.376 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.974 -1.796 0.865 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.995 0.433 -2.401 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.062 -2.529 -2.636 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.081 -0.588 -3.796 1.00 0.00 H new ATOM 535 N CYS A 35 2.560 -2.980 0.836 1.00 0.00 N ATOM 536 CA CYS A 35 1.582 -3.087 1.909 1.00 0.00 C ATOM 537 C CYS A 35 2.326 -3.759 3.041 1.00 0.00 C ATOM 538 O CYS A 35 3.014 -4.725 2.753 1.00 0.00 O ATOM 539 CB CYS A 35 0.335 -3.894 1.474 1.00 0.00 C ATOM 540 SG CYS A 35 -0.914 -2.982 0.495 1.00 0.00 S ATOM 0 H CYS A 35 2.702 -3.838 0.304 1.00 0.00 H new ATOM 0 HA CYS A 35 1.191 -2.113 2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.668 -4.752 0.890 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.149 -4.285 2.369 1.00 0.00 H new ATOM 545 N THR A 36 2.234 -3.260 4.300 1.00 0.00 N ATOM 546 CA THR A 36 3.130 -3.731 5.355 1.00 0.00 C ATOM 547 C THR A 36 2.300 -4.417 6.422 1.00 0.00 C ATOM 548 O THR A 36 1.640 -3.692 7.158 1.00 0.00 O ATOM 549 CB THR A 36 3.900 -2.502 5.901 1.00 0.00 C ATOM 550 OG1 THR A 36 4.393 -1.696 4.816 1.00 0.00 O ATOM 551 CG2 THR A 36 5.061 -2.924 6.840 1.00 0.00 C ATOM 0 H THR A 36 1.562 -2.550 4.592 1.00 0.00 H new ATOM 0 HA THR A 36 3.856 -4.456 4.989 1.00 0.00 H new ATOM 0 HB THR A 36 3.201 -1.908 6.491 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.876 -0.923 5.176 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.577 -2.035 7.203 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.660 -3.481 7.686 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.763 -3.552 6.291 1.00 0.00 H new ATOM 559 N PRO A 37 2.287 -5.778 6.523 1.00 0.00 N ATOM 560 CA PRO A 37 1.293 -6.450 7.342 1.00 0.00 C ATOM 561 C PRO A 37 1.527 -6.167 8.801 1.00 0.00 C ATOM 562 O PRO A 37 2.649 -5.820 9.137 1.00 0.00 O ATOM 563 CB PRO A 37 1.524 -7.935 6.967 1.00 0.00 C ATOM 564 CG PRO A 37 3.015 -7.972 6.571 1.00 0.00 C ATOM 565 CD PRO A 37 3.223 -6.640 5.812 1.00 0.00 C ATOM 0 HA PRO A 37 0.265 -6.130 7.172 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.314 -8.599 7.805 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.881 -8.247 6.144 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.661 -8.040 7.446 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.241 -8.832 5.941 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.250 -6.281 5.879 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.984 -6.726 4.752 1.00 0.00 H new ATOM 573 N LYS A 38 0.510 -6.305 9.686 1.00 0.00 N ATOM 574 CA LYS A 38 0.795 -6.084 11.105 1.00 0.00 C ATOM 575 C LYS A 38 1.754 -7.145 11.579 1.00 0.00 C ATOM 576 O LYS A 38 1.926 -8.171 10.942 1.00 0.00 O ATOM 577 CB LYS A 38 -0.473 -6.112 12.002 1.00 0.00 C ATOM 578 CG LYS A 38 -0.132 -5.758 13.481 1.00 0.00 C ATOM 579 CD LYS A 38 -1.376 -5.743 14.414 1.00 0.00 C ATOM 580 CE LYS A 38 -1.905 -7.166 14.740 1.00 0.00 C ATOM 581 NZ LYS A 38 -0.839 -7.998 15.336 1.00 0.00 N ATOM 582 OXT LYS A 38 2.425 -6.960 12.712 1.00 0.00 O ATOM 0 H LYS A 38 -0.452 -6.552 9.455 1.00 0.00 H new ATOM 0 HA LYS A 38 1.223 -5.085 11.193 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.208 -5.405 11.617 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.929 -7.101 11.959 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.591 -6.480 13.862 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.348 -4.780 13.512 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.120 -5.234 15.344 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.171 -5.165 13.942 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -2.747 -7.097 15.429 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -2.276 -7.638 13.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.266 -8.805 15.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.210 -8.347 14.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.289 -7.428 16.010 1.00 0.00 H new