USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 344 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 37 HIS : no HE2:sc= -1.09 X(o=-1.1,f=-1.3) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= -0.0249 USER MOD Set 2.1: A 21 LYS NZ :NH3+ 168:sc= 1.23 (180deg=-0.0112) USER MOD Set 2.2: A 31 THR OG1 : rot -178:sc= 0.925 USER MOD Set 3.1: A 16 ASN : amide:sc= 0.868 K(o=1.4,f=-7.4!) USER MOD Set 3.2: A 18 THR OG1 : rot 88:sc= 0.509 USER MOD Single : A 1 ARG N :NH3+ 161:sc= 2.12 (180deg=0.708) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -107:sc= 0.0627 (180deg=-3.58!) USER MOD Single : A 5 THR OG1 : rot -110:sc= -0.915 USER MOD Single : A 7 SER OG : rot -94:sc= 2.04 USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= -1.2 (180deg=-1.28) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1 K(o=1,f=-5.1!) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 22 ASN : amide:sc= 0.205 K(o=0.21,f=-4.7!) USER MOD Single : A 26 THR OG1 : rot 75:sc= 1.21 USER MOD Single : A 33 SER OG : rot 12:sc= 0.685 USER MOD Single : A 42 LYS NZ :NH3+ 178:sc= 1.91 (180deg=1.87) USER MOD Single : A 46 TYR OH : rot -170:sc= -0.878 USER MOD Single : A 47 LYS NZ :NH3+ 140:sc= 0 (180deg=-0.0492) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.915 -6.453 4.313 1.00 0.00 N ATOM 2 CA ARG A 1 13.511 -6.663 4.681 1.00 0.00 C ATOM 3 C ARG A 1 12.574 -5.862 3.804 1.00 0.00 C ATOM 4 O ARG A 1 12.954 -4.843 3.232 1.00 0.00 O ATOM 5 CB ARG A 1 13.254 -6.322 6.149 1.00 0.00 C ATOM 6 CG ARG A 1 13.771 -7.328 7.153 1.00 0.00 C ATOM 7 CD ARG A 1 13.669 -6.768 8.563 1.00 0.00 C ATOM 8 NE ARG A 1 13.960 -7.795 9.596 1.00 0.00 N ATOM 9 CZ ARG A 1 15.050 -7.812 10.397 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.054 -6.975 10.190 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.140 -8.720 11.381 1.00 0.00 N ATOM 0 H1 ARG A 1 15.528 -6.741 5.103 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.143 -7.022 3.473 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.072 -5.447 4.102 1.00 0.00 H new ATOM 0 HA ARG A 1 13.310 -7.723 4.528 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.708 -5.355 6.364 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.180 -6.209 6.295 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.198 -8.252 7.079 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.808 -7.577 6.928 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.365 -5.937 8.673 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.667 -6.368 8.722 1.00 0.00 H new ATOM 0 HE ARG A 1 13.283 -8.549 9.711 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.011 -6.308 9.420 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.871 -6.997 10.801 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.388 -9.394 11.523 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.960 -8.736 11.987 1.00 0.00 H new ATOM 27 N MET A 2 11.357 -6.345 3.697 1.00 0.00 N ATOM 28 CA MET A 2 10.293 -5.676 2.991 1.00 0.00 C ATOM 29 C MET A 2 9.301 -5.213 3.998 1.00 0.00 C ATOM 30 O MET A 2 8.555 -5.998 4.564 1.00 0.00 O ATOM 31 CB MET A 2 9.637 -6.598 1.964 1.00 0.00 C ATOM 32 CG MET A 2 10.509 -6.877 0.760 1.00 0.00 C ATOM 33 SD MET A 2 9.784 -8.068 -0.375 1.00 0.00 S ATOM 34 CE MET A 2 11.041 -8.137 -1.651 1.00 0.00 C ATOM 0 H MET A 2 11.075 -7.235 4.109 1.00 0.00 H new ATOM 0 HA MET A 2 10.695 -4.828 2.436 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.383 -7.542 2.445 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.702 -6.149 1.629 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.694 -5.943 0.229 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.477 -7.248 1.098 1.00 0.00 H new ATOM 0 HE1 MET A 2 10.733 -8.837 -2.428 1.00 0.00 H new ATOM 0 HE2 MET A 2 11.172 -7.146 -2.086 1.00 0.00 H new ATOM 0 HE3 MET A 2 11.983 -8.470 -1.216 1.00 0.00 H new ATOM 44 N CYS A 3 9.376 -3.969 4.290 1.00 0.00 N ATOM 45 CA CYS A 3 8.512 -3.352 5.241 1.00 0.00 C ATOM 46 C CYS A 3 7.179 -3.037 4.621 1.00 0.00 C ATOM 47 O CYS A 3 7.092 -2.204 3.711 1.00 0.00 O ATOM 48 CB CYS A 3 9.155 -2.091 5.794 1.00 0.00 C ATOM 49 SG CYS A 3 10.381 -2.346 7.124 1.00 0.00 S ATOM 0 H CYS A 3 10.052 -3.332 3.869 1.00 0.00 H new ATOM 0 HA CYS A 3 8.348 -4.049 6.063 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.641 -1.563 4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.367 -1.439 6.171 1.00 0.00 H new ATOM 54 N LYS A 4 6.157 -3.698 5.109 1.00 0.00 N ATOM 55 CA LYS A 4 4.821 -3.507 4.630 1.00 0.00 C ATOM 56 C LYS A 4 4.135 -2.454 5.509 1.00 0.00 C ATOM 57 O LYS A 4 3.903 -2.668 6.687 1.00 0.00 O ATOM 58 CB LYS A 4 4.065 -4.848 4.661 1.00 0.00 C ATOM 59 CG LYS A 4 2.736 -4.813 3.941 1.00 0.00 C ATOM 60 CD LYS A 4 2.033 -6.170 3.897 1.00 0.00 C ATOM 61 CE LYS A 4 1.651 -6.696 5.281 1.00 0.00 C ATOM 62 NZ LYS A 4 0.854 -7.954 5.204 1.00 0.00 N ATOM 0 H LYS A 4 6.236 -4.388 5.856 1.00 0.00 H new ATOM 0 HA LYS A 4 4.827 -3.154 3.599 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.691 -5.619 4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.899 -5.137 5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.084 -4.090 4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.893 -4.460 2.922 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.134 -6.086 3.286 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.685 -6.894 3.408 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.555 -6.876 5.862 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.077 -5.936 5.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.137 -7.752 5.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.904 -8.338 4.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.238 -8.650 5.874 1.00 0.00 H new ATOM 76 N THR A 5 3.885 -1.320 4.929 1.00 0.00 N ATOM 77 CA THR A 5 3.317 -0.177 5.594 1.00 0.00 C ATOM 78 C THR A 5 1.898 0.113 5.041 1.00 0.00 C ATOM 79 O THR A 5 1.712 0.124 3.855 1.00 0.00 O ATOM 80 CB THR A 5 4.261 1.004 5.311 1.00 0.00 C ATOM 81 OG1 THR A 5 5.569 0.694 5.848 1.00 0.00 O ATOM 82 CG2 THR A 5 3.750 2.313 5.875 1.00 0.00 C ATOM 0 H THR A 5 4.077 -1.154 3.941 1.00 0.00 H new ATOM 0 HA THR A 5 3.218 -0.349 6.666 1.00 0.00 H new ATOM 0 HB THR A 5 4.316 1.141 4.231 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.748 1.266 6.624 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.457 3.109 5.644 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.782 2.547 5.431 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.642 2.226 6.956 1.00 0.00 H new ATOM 90 N PRO A 6 0.888 0.319 5.895 1.00 0.00 N ATOM 91 CA PRO A 6 -0.470 0.603 5.435 1.00 0.00 C ATOM 92 C PRO A 6 -0.600 2.002 4.850 1.00 0.00 C ATOM 93 O PRO A 6 -0.435 2.988 5.553 1.00 0.00 O ATOM 94 CB PRO A 6 -1.336 0.473 6.693 1.00 0.00 C ATOM 95 CG PRO A 6 -0.418 0.087 7.816 1.00 0.00 C ATOM 96 CD PRO A 6 0.992 0.327 7.355 1.00 0.00 C ATOM 0 HA PRO A 6 -0.766 -0.077 4.637 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.841 1.414 6.913 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.111 -0.280 6.552 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.635 0.676 8.707 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.560 -0.960 8.084 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.377 1.278 7.723 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.667 -0.450 7.712 1.00 0.00 H new ATOM 104 N SER A 7 -0.876 2.049 3.556 1.00 0.00 N ATOM 105 CA SER A 7 -1.061 3.286 2.794 1.00 0.00 C ATOM 106 C SER A 7 -2.165 4.136 3.416 1.00 0.00 C ATOM 107 O SER A 7 -3.191 3.575 3.910 1.00 0.00 O ATOM 108 CB SER A 7 -1.483 2.871 1.415 1.00 0.00 C ATOM 109 OG SER A 7 -0.893 1.619 1.123 1.00 0.00 O ATOM 0 H SER A 7 -0.981 1.209 2.987 1.00 0.00 H new ATOM 0 HA SER A 7 -0.144 3.875 2.785 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.569 2.801 1.356 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.172 3.616 0.683 1.00 0.00 H new ATOM 0 HG SER A 7 -0.047 1.759 0.648 1.00 0.00 H new ATOM 115 N GLY A 8 -1.998 5.431 3.366 1.00 0.00 N ATOM 116 CA GLY A 8 -2.924 6.315 4.012 1.00 0.00 C ATOM 117 C GLY A 8 -3.870 7.058 3.079 1.00 0.00 C ATOM 118 O GLY A 8 -4.961 7.464 3.500 1.00 0.00 O ATOM 0 H GLY A 8 -1.228 5.895 2.884 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.518 5.738 4.721 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.360 7.047 4.590 1.00 0.00 H new ATOM 122 N LYS A 9 -3.532 7.221 1.805 1.00 0.00 N ATOM 123 CA LYS A 9 -4.394 8.039 0.978 1.00 0.00 C ATOM 124 C LYS A 9 -5.155 7.223 0.013 1.00 0.00 C ATOM 125 O LYS A 9 -6.047 7.709 -0.689 1.00 0.00 O ATOM 126 CB LYS A 9 -3.665 9.232 0.381 1.00 0.00 C ATOM 127 CG LYS A 9 -2.352 8.905 -0.185 1.00 0.00 C ATOM 128 CD LYS A 9 -2.473 8.366 -1.547 1.00 0.00 C ATOM 129 CE LYS A 9 -1.957 9.325 -2.566 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.506 9.589 -2.359 1.00 0.00 N ATOM 0 H LYS A 9 -2.714 6.821 1.346 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.150 8.490 1.621 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.286 9.672 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.538 9.991 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.728 9.799 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.851 8.177 0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.922 7.428 -1.618 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.518 8.139 -1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.119 8.922 -3.566 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.513 10.260 -2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.200 10.357 -2.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.341 9.866 -1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.037 8.728 -2.573 1.00 0.00 H new ATOM 193 N TYR A 13 -10.843 -0.634 -3.582 1.00 0.00 N ATOM 194 CA TYR A 13 -10.461 -2.018 -3.631 1.00 0.00 C ATOM 195 C TYR A 13 -9.112 -2.232 -4.264 1.00 0.00 C ATOM 196 O TYR A 13 -8.914 -1.991 -5.457 1.00 0.00 O ATOM 197 CB TYR A 13 -11.521 -2.865 -4.323 1.00 0.00 C ATOM 198 CG TYR A 13 -12.374 -3.625 -3.355 1.00 0.00 C ATOM 199 CD1 TYR A 13 -13.601 -3.146 -2.920 1.00 0.00 C ATOM 200 CD2 TYR A 13 -11.928 -4.830 -2.859 1.00 0.00 C ATOM 201 CE1 TYR A 13 -14.357 -3.865 -2.010 1.00 0.00 C ATOM 202 CE2 TYR A 13 -12.663 -5.551 -1.962 1.00 0.00 C ATOM 203 CZ TYR A 13 -13.878 -5.071 -1.535 1.00 0.00 C ATOM 204 OH TYR A 13 -14.611 -5.794 -0.633 1.00 0.00 O ATOM 0 HA TYR A 13 -10.380 -2.345 -2.594 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -12.155 -2.221 -4.932 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -11.035 -3.566 -5.001 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.970 -2.203 -3.295 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.974 -5.214 -3.188 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.312 -3.487 -1.675 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.291 -6.494 -1.590 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.129 -6.616 -0.404 1.00 0.00 H new ATOM 214 N CYS A 14 -8.184 -2.698 -3.471 1.00 0.00 N ATOM 215 CA CYS A 14 -6.865 -2.996 -3.955 1.00 0.00 C ATOM 216 C CYS A 14 -6.859 -4.399 -4.589 1.00 0.00 C ATOM 217 O CYS A 14 -6.438 -5.394 -3.978 1.00 0.00 O ATOM 218 CB CYS A 14 -5.830 -2.900 -2.819 1.00 0.00 C ATOM 219 SG CYS A 14 -4.120 -2.575 -3.360 1.00 0.00 S ATOM 0 H CYS A 14 -8.321 -2.880 -2.477 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.588 -2.263 -4.713 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.136 -2.108 -2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.845 -3.832 -2.254 1.00 0.00 H new ATOM 224 N VAL A 15 -7.476 -4.498 -5.732 1.00 0.00 N ATOM 225 CA VAL A 15 -7.446 -5.724 -6.503 1.00 0.00 C ATOM 226 C VAL A 15 -6.217 -5.758 -7.412 1.00 0.00 C ATOM 227 O VAL A 15 -5.638 -6.808 -7.649 1.00 0.00 O ATOM 228 CB VAL A 15 -8.755 -5.956 -7.318 1.00 0.00 C ATOM 229 CG1 VAL A 15 -9.930 -6.169 -6.376 1.00 0.00 C ATOM 230 CG2 VAL A 15 -9.043 -4.788 -8.263 1.00 0.00 C ATOM 0 H VAL A 15 -8.012 -3.742 -6.159 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.377 -6.546 -5.791 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.614 -6.850 -7.925 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.838 -6.330 -6.957 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.741 -7.041 -5.750 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.054 -5.289 -5.745 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.962 -4.984 -8.815 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.156 -3.871 -7.684 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.216 -4.675 -8.964 1.00 0.00 H new ATOM 240 N ASN A 16 -5.794 -4.594 -7.874 1.00 0.00 N ATOM 241 CA ASN A 16 -4.627 -4.505 -8.727 1.00 0.00 C ATOM 242 C ASN A 16 -3.505 -3.878 -7.930 1.00 0.00 C ATOM 243 O ASN A 16 -3.626 -2.732 -7.467 1.00 0.00 O ATOM 244 CB ASN A 16 -4.900 -3.655 -9.987 1.00 0.00 C ATOM 245 CG ASN A 16 -3.770 -3.732 -11.032 1.00 0.00 C ATOM 246 OD1 ASN A 16 -2.613 -4.001 -10.716 1.00 0.00 O ATOM 247 ND2 ASN A 16 -4.086 -3.455 -12.273 1.00 0.00 N ATOM 0 H ASN A 16 -6.242 -3.700 -7.672 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.360 -5.508 -9.060 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.832 -3.986 -10.445 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.042 -2.615 -9.692 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.366 -3.460 -12.996 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.052 -3.234 -12.516 1.00 0.00 H new ATOM 254 N ASN A 17 -2.416 -4.612 -7.795 1.00 0.00 N ATOM 255 CA ASN A 17 -1.246 -4.170 -7.026 1.00 0.00 C ATOM 256 C ASN A 17 -0.636 -2.908 -7.603 1.00 0.00 C ATOM 257 O ASN A 17 -0.064 -2.112 -6.886 1.00 0.00 O ATOM 258 CB ASN A 17 -0.175 -5.266 -6.942 1.00 0.00 C ATOM 259 CG ASN A 17 -0.645 -6.514 -6.215 1.00 0.00 C ATOM 260 OD1 ASN A 17 -0.590 -6.589 -4.997 1.00 0.00 O ATOM 261 ND2 ASN A 17 -1.059 -7.522 -6.957 1.00 0.00 N ATOM 0 H ASN A 17 -2.308 -5.536 -8.213 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.605 -3.954 -6.020 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.136 -5.538 -7.951 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.703 -4.867 -6.434 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.345 -8.396 -6.516 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.093 -7.428 -7.972 1.00 0.00 H new ATOM 268 N THR A 18 -0.795 -2.729 -8.890 1.00 0.00 N ATOM 269 CA THR A 18 -0.288 -1.572 -9.610 1.00 0.00 C ATOM 270 C THR A 18 -0.992 -0.265 -9.126 1.00 0.00 C ATOM 271 O THR A 18 -0.392 0.805 -9.131 1.00 0.00 O ATOM 272 CB THR A 18 -0.555 -1.786 -11.111 1.00 0.00 C ATOM 273 OG1 THR A 18 -0.032 -3.070 -11.483 1.00 0.00 O ATOM 274 CG2 THR A 18 0.092 -0.713 -11.969 1.00 0.00 C ATOM 0 H THR A 18 -1.290 -3.393 -9.485 1.00 0.00 H new ATOM 0 HA THR A 18 0.781 -1.465 -9.423 1.00 0.00 H new ATOM 0 HB THR A 18 -1.631 -1.731 -11.279 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.718 -3.756 -11.342 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.125 -0.907 -13.019 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.305 0.263 -11.691 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.171 -0.724 -11.813 1.00 0.00 H new ATOM 282 N ASN A 19 -2.242 -0.374 -8.648 1.00 0.00 N ATOM 283 CA ASN A 19 -2.981 0.797 -8.179 1.00 0.00 C ATOM 284 C ASN A 19 -2.398 1.207 -6.858 1.00 0.00 C ATOM 285 O ASN A 19 -2.068 2.368 -6.641 1.00 0.00 O ATOM 286 CB ASN A 19 -4.478 0.487 -8.006 1.00 0.00 C ATOM 287 CG ASN A 19 -5.295 1.721 -7.630 1.00 0.00 C ATOM 288 OD1 ASN A 19 -4.968 2.831 -8.009 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.361 1.527 -6.887 1.00 0.00 N ATOM 0 H ASN A 19 -2.753 -1.254 -8.579 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.894 1.596 -8.915 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.868 0.067 -8.933 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.601 -0.274 -7.235 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.942 2.319 -6.611 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.608 0.584 -6.586 1.00 0.00 H new ATOM 296 N CYS A 20 -2.205 0.200 -6.005 1.00 0.00 N ATOM 297 CA CYS A 20 -1.592 0.366 -4.687 1.00 0.00 C ATOM 298 C CYS A 20 -0.264 0.974 -4.874 1.00 0.00 C ATOM 299 O CYS A 20 0.127 1.911 -4.189 1.00 0.00 O ATOM 300 CB CYS A 20 -1.320 -0.988 -4.078 1.00 0.00 C ATOM 301 SG CYS A 20 -0.908 -0.959 -2.320 1.00 0.00 S ATOM 0 H CYS A 20 -2.472 -0.762 -6.212 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.255 0.964 -4.062 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.198 -1.618 -4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.500 -1.457 -4.621 1.00 0.00 H new ATOM 306 N LYS A 21 0.418 0.420 -5.852 1.00 0.00 N ATOM 307 CA LYS A 21 1.731 0.752 -6.180 1.00 0.00 C ATOM 308 C LYS A 21 1.814 2.234 -6.428 1.00 0.00 C ATOM 309 O LYS A 21 2.551 2.915 -5.767 1.00 0.00 O ATOM 310 CB LYS A 21 2.112 0.035 -7.441 1.00 0.00 C ATOM 311 CG LYS A 21 3.494 -0.502 -7.529 1.00 0.00 C ATOM 312 CD LYS A 21 3.596 -1.294 -8.812 1.00 0.00 C ATOM 313 CE LYS A 21 4.988 -1.762 -9.077 1.00 0.00 C ATOM 314 NZ LYS A 21 5.492 -2.704 -8.036 1.00 0.00 N ATOM 0 H LYS A 21 0.027 -0.306 -6.452 1.00 0.00 H new ATOM 0 HA LYS A 21 2.399 0.469 -5.367 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.419 -0.794 -7.580 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.962 0.719 -8.276 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.221 0.310 -7.521 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.714 -1.135 -6.670 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.929 -2.155 -8.760 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.257 -0.678 -9.645 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.022 -2.252 -10.050 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.652 -0.899 -9.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.370 -3.151 -8.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.681 -2.181 -7.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.777 -3.437 -7.856 1.00 0.00 H new ATOM 328 N ASN A 22 0.978 2.717 -7.341 1.00 0.00 N ATOM 329 CA ASN A 22 0.976 4.123 -7.743 1.00 0.00 C ATOM 330 C ASN A 22 0.650 5.011 -6.583 1.00 0.00 C ATOM 331 O ASN A 22 1.319 6.023 -6.360 1.00 0.00 O ATOM 332 CB ASN A 22 0.002 4.389 -8.899 1.00 0.00 C ATOM 333 CG ASN A 22 0.403 3.690 -10.183 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.591 3.449 -10.433 1.00 0.00 O ATOM 335 ND2 ASN A 22 -0.563 3.372 -11.009 1.00 0.00 N ATOM 0 H ASN A 22 0.283 2.148 -7.824 1.00 0.00 H new ATOM 0 HA ASN A 22 1.982 4.353 -8.094 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.996 4.060 -8.609 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.056 5.463 -9.079 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.347 2.910 -11.892 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.531 3.587 -10.769 1.00 0.00 H new ATOM 342 N VAL A 23 -0.338 4.613 -5.818 1.00 0.00 N ATOM 343 CA VAL A 23 -0.754 5.354 -4.654 1.00 0.00 C ATOM 344 C VAL A 23 0.390 5.472 -3.645 1.00 0.00 C ATOM 345 O VAL A 23 0.710 6.587 -3.194 1.00 0.00 O ATOM 346 CB VAL A 23 -2.003 4.723 -4.005 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.361 5.433 -2.731 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.168 4.795 -4.967 1.00 0.00 C ATOM 0 H VAL A 23 -0.877 3.764 -5.987 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.023 6.359 -4.978 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.780 3.682 -3.772 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.245 4.970 -2.292 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.529 5.364 -2.030 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.569 6.481 -2.945 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.049 4.348 -4.506 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.375 5.837 -5.211 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.921 4.251 -5.879 1.00 0.00 H new ATOM 358 N CYS A 24 1.023 4.349 -3.353 1.00 0.00 N ATOM 359 CA CYS A 24 2.175 4.275 -2.465 1.00 0.00 C ATOM 360 C CYS A 24 3.356 5.057 -3.013 1.00 0.00 C ATOM 361 O CYS A 24 4.040 5.756 -2.281 1.00 0.00 O ATOM 362 CB CYS A 24 2.556 2.817 -2.210 1.00 0.00 C ATOM 363 SG CYS A 24 1.376 1.945 -1.161 1.00 0.00 S ATOM 0 H CYS A 24 0.747 3.444 -3.733 1.00 0.00 H new ATOM 0 HA CYS A 24 1.896 4.733 -1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.636 2.297 -3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.541 2.782 -1.744 1.00 0.00 H new ATOM 368 N ARG A 25 3.561 4.984 -4.311 1.00 0.00 N ATOM 369 CA ARG A 25 4.626 5.729 -4.963 1.00 0.00 C ATOM 370 C ARG A 25 4.369 7.232 -4.834 1.00 0.00 C ATOM 371 O ARG A 25 5.284 8.018 -4.708 1.00 0.00 O ATOM 372 CB ARG A 25 4.771 5.279 -6.421 1.00 0.00 C ATOM 373 CG ARG A 25 5.213 3.817 -6.517 1.00 0.00 C ATOM 374 CD ARG A 25 4.947 3.215 -7.884 1.00 0.00 C ATOM 375 NE ARG A 25 5.859 3.700 -8.903 1.00 0.00 N ATOM 376 CZ ARG A 25 5.568 3.908 -10.202 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.317 3.754 -10.659 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.537 4.287 -11.045 1.00 0.00 N ATOM 0 H ARG A 25 3.001 4.412 -4.943 1.00 0.00 H new ATOM 0 HA ARG A 25 5.576 5.521 -4.470 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.820 5.407 -6.938 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.498 5.914 -6.928 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.278 3.748 -6.295 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.691 3.233 -5.759 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.027 2.130 -7.819 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.923 3.442 -8.182 1.00 0.00 H new ATOM 0 HE ARG A 25 6.814 3.903 -8.607 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.571 3.476 -10.021 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.111 3.915 -11.645 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.489 4.417 -10.703 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.323 4.446 -12.030 1.00 0.00 H new ATOM 392 N THR A 26 3.096 7.594 -4.792 1.00 0.00 N ATOM 393 CA THR A 26 2.691 8.973 -4.602 1.00 0.00 C ATOM 394 C THR A 26 2.633 9.330 -3.064 1.00 0.00 C ATOM 395 O THR A 26 2.394 10.472 -2.688 1.00 0.00 O ATOM 396 CB THR A 26 1.307 9.217 -5.271 1.00 0.00 C ATOM 397 OG1 THR A 26 1.310 8.679 -6.593 1.00 0.00 O ATOM 398 CG2 THR A 26 0.984 10.707 -5.375 1.00 0.00 C ATOM 0 H THR A 26 2.319 6.940 -4.889 1.00 0.00 H new ATOM 0 HA THR A 26 3.429 9.622 -5.073 1.00 0.00 H new ATOM 0 HB THR A 26 0.557 8.730 -4.648 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.251 7.702 -6.549 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.010 10.836 -5.847 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.964 11.146 -4.377 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.747 11.204 -5.975 1.00 0.00 H new ATOM 406 N GLU A 27 2.724 8.319 -2.195 1.00 0.00 N ATOM 407 CA GLU A 27 2.834 8.556 -0.744 1.00 0.00 C ATOM 408 C GLU A 27 4.298 8.720 -0.344 1.00 0.00 C ATOM 409 O GLU A 27 4.612 9.406 0.616 1.00 0.00 O ATOM 410 CB GLU A 27 2.139 7.445 0.100 1.00 0.00 C ATOM 411 CG GLU A 27 0.634 7.426 -0.076 1.00 0.00 C ATOM 412 CD GLU A 27 -0.148 6.463 0.833 1.00 0.00 C ATOM 413 OE1 GLU A 27 0.291 6.181 1.935 1.00 0.00 O ATOM 414 OE2 GLU A 27 -1.296 6.075 0.456 1.00 0.00 O ATOM 0 H GLU A 27 2.724 7.335 -2.463 1.00 0.00 H new ATOM 0 HA GLU A 27 2.303 9.483 -0.525 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.545 6.474 -0.182 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.375 7.595 1.154 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.258 8.435 0.091 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.414 7.171 -1.113 1.00 0.00 H new ATOM 421 N GLY A 28 5.176 8.105 -1.111 1.00 0.00 N ATOM 422 CA GLY A 28 6.601 8.216 -0.859 1.00 0.00 C ATOM 423 C GLY A 28 7.240 6.863 -0.675 1.00 0.00 C ATOM 424 O GLY A 28 8.174 6.700 0.106 1.00 0.00 O ATOM 0 H GLY A 28 4.930 7.524 -1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.079 8.734 -1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.767 8.822 0.032 1.00 0.00 H new ATOM 428 N PHE A 29 6.733 5.890 -1.388 1.00 0.00 N ATOM 429 CA PHE A 29 7.216 4.539 -1.291 1.00 0.00 C ATOM 430 C PHE A 29 7.635 4.046 -2.652 1.00 0.00 C ATOM 431 O PHE A 29 7.063 4.458 -3.657 1.00 0.00 O ATOM 432 CB PHE A 29 6.124 3.622 -0.752 1.00 0.00 C ATOM 433 CG PHE A 29 5.659 3.955 0.621 1.00 0.00 C ATOM 434 CD1 PHE A 29 4.656 4.888 0.817 1.00 0.00 C ATOM 435 CD2 PHE A 29 6.204 3.324 1.715 1.00 0.00 C ATOM 436 CE1 PHE A 29 4.203 5.191 2.074 1.00 0.00 C ATOM 437 CE2 PHE A 29 5.764 3.616 2.982 1.00 0.00 C ATOM 438 CZ PHE A 29 4.758 4.555 3.168 1.00 0.00 C ATOM 0 H PHE A 29 5.971 6.014 -2.054 1.00 0.00 H new ATOM 0 HA PHE A 29 8.068 4.527 -0.612 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.271 3.658 -1.429 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.493 2.596 -0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.222 5.387 -0.037 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.986 2.592 1.576 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.419 5.921 2.209 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.200 3.116 3.834 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.411 4.787 4.164 1.00 0.00 H new ATOM 448 N PRO A 30 8.635 3.160 -2.711 1.00 0.00 N ATOM 449 CA PRO A 30 9.098 2.584 -3.973 1.00 0.00 C ATOM 450 C PRO A 30 8.015 1.742 -4.660 1.00 0.00 C ATOM 451 O PRO A 30 7.915 1.710 -5.897 1.00 0.00 O ATOM 452 CB PRO A 30 10.273 1.679 -3.564 1.00 0.00 C ATOM 453 CG PRO A 30 10.155 1.497 -2.089 1.00 0.00 C ATOM 454 CD PRO A 30 9.426 2.692 -1.559 1.00 0.00 C ATOM 0 HA PRO A 30 9.369 3.362 -4.686 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.226 0.720 -4.081 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.227 2.136 -3.826 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.614 0.580 -1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.140 1.411 -1.631 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.788 2.430 -0.715 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.117 3.459 -1.209 1.00 0.00 H new ATOM 462 N THR A 31 7.200 1.065 -3.871 1.00 0.00 N ATOM 463 CA THR A 31 6.216 0.206 -4.419 1.00 0.00 C ATOM 464 C THR A 31 5.082 0.001 -3.417 1.00 0.00 C ATOM 465 O THR A 31 5.184 0.403 -2.252 1.00 0.00 O ATOM 466 CB THR A 31 6.875 -1.157 -4.853 1.00 0.00 C ATOM 467 OG1 THR A 31 5.902 -2.098 -5.393 1.00 0.00 O ATOM 468 CG2 THR A 31 7.646 -1.790 -3.695 1.00 0.00 C ATOM 0 H THR A 31 7.215 1.106 -2.852 1.00 0.00 H new ATOM 0 HA THR A 31 5.786 0.663 -5.310 1.00 0.00 H new ATOM 0 HB THR A 31 7.577 -0.922 -5.653 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.351 -2.939 -5.620 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.090 -2.730 -4.024 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.434 -1.111 -3.368 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.965 -1.981 -2.866 1.00 0.00 H new ATOM 476 N GLY A 32 4.035 -0.613 -3.875 1.00 0.00 N ATOM 477 CA GLY A 32 2.892 -0.879 -3.096 1.00 0.00 C ATOM 478 C GLY A 32 2.311 -2.143 -3.595 1.00 0.00 C ATOM 479 O GLY A 32 2.568 -2.521 -4.760 1.00 0.00 O ATOM 0 H GLY A 32 3.962 -0.949 -4.835 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.156 -0.966 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.172 -0.065 -3.178 1.00 0.00 H new ATOM 483 N SER A 33 1.605 -2.812 -2.767 1.00 0.00 N ATOM 484 CA SER A 33 1.027 -4.090 -3.067 1.00 0.00 C ATOM 485 C SER A 33 -0.208 -4.347 -2.186 1.00 0.00 C ATOM 486 O SER A 33 -0.320 -3.816 -1.081 1.00 0.00 O ATOM 487 CB SER A 33 2.103 -5.164 -2.914 1.00 0.00 C ATOM 488 OG SER A 33 3.059 -5.070 -3.966 1.00 0.00 O ATOM 0 H SER A 33 1.398 -2.484 -1.823 1.00 0.00 H new ATOM 0 HA SER A 33 0.671 -4.115 -4.097 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.602 -5.052 -1.951 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.642 -6.152 -2.921 1.00 0.00 H new ATOM 0 HG SER A 33 2.935 -4.225 -4.446 1.00 0.00 H new ATOM 494 N CYS A 34 -1.115 -5.139 -2.681 1.00 0.00 N ATOM 495 CA CYS A 34 -2.390 -5.342 -2.038 1.00 0.00 C ATOM 496 C CYS A 34 -2.355 -6.540 -1.097 1.00 0.00 C ATOM 497 O CYS A 34 -2.016 -7.662 -1.506 1.00 0.00 O ATOM 498 CB CYS A 34 -3.449 -5.541 -3.096 1.00 0.00 C ATOM 499 SG CYS A 34 -3.517 -4.230 -4.364 1.00 0.00 S ATOM 0 H CYS A 34 -0.995 -5.666 -3.546 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.623 -4.462 -1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.274 -6.497 -3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.422 -5.607 -2.609 1.00 0.00 H new ATOM 504 N ASP A 35 -2.770 -6.315 0.121 1.00 0.00 N ATOM 505 CA ASP A 35 -2.712 -7.307 1.180 1.00 0.00 C ATOM 506 C ASP A 35 -4.095 -7.464 1.831 1.00 0.00 C ATOM 507 O ASP A 35 -5.022 -6.667 1.556 1.00 0.00 O ATOM 508 CB ASP A 35 -1.666 -6.838 2.188 1.00 0.00 C ATOM 509 CG ASP A 35 -1.445 -7.730 3.378 1.00 0.00 C ATOM 510 OD1 ASP A 35 -1.677 -7.279 4.525 1.00 0.00 O ATOM 511 OD2 ASP A 35 -0.957 -8.836 3.219 1.00 0.00 O ATOM 0 H ASP A 35 -3.166 -5.423 0.418 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.431 -8.285 0.789 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.716 -6.721 1.667 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.956 -5.851 2.549 1.00 0.00 H new ATOM 516 N PHE A 36 -4.250 -8.470 2.654 1.00 0.00 N ATOM 517 CA PHE A 36 -5.501 -8.761 3.298 1.00 0.00 C ATOM 518 C PHE A 36 -5.364 -8.737 4.807 1.00 0.00 C ATOM 519 O PHE A 36 -4.599 -9.489 5.384 1.00 0.00 O ATOM 520 CB PHE A 36 -6.065 -10.113 2.796 1.00 0.00 C ATOM 521 CG PHE A 36 -7.127 -10.762 3.677 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.263 -10.073 4.098 1.00 0.00 C ATOM 523 CD2 PHE A 36 -6.975 -12.080 4.071 1.00 0.00 C ATOM 524 CE1 PHE A 36 -9.211 -10.692 4.891 1.00 0.00 C ATOM 525 CE2 PHE A 36 -7.921 -12.699 4.865 1.00 0.00 C ATOM 526 CZ PHE A 36 -9.040 -12.005 5.275 1.00 0.00 C ATOM 0 H PHE A 36 -3.500 -9.117 2.897 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.213 -7.980 3.032 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.488 -9.961 1.803 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.236 -10.812 2.686 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.404 -9.044 3.801 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.104 -12.633 3.753 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.087 -10.146 5.210 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.784 -13.727 5.165 1.00 0.00 H new ATOM 0 HZ PHE A 36 -9.780 -12.489 5.895 1.00 0.00 H new ATOM 536 N HIS A 37 -6.097 -7.836 5.424 1.00 0.00 N ATOM 537 CA HIS A 37 -6.159 -7.769 6.872 1.00 0.00 C ATOM 538 C HIS A 37 -7.547 -7.242 7.274 1.00 0.00 C ATOM 539 O HIS A 37 -7.811 -6.966 8.435 1.00 0.00 O ATOM 540 CB HIS A 37 -5.043 -6.835 7.430 1.00 0.00 C ATOM 541 CG HIS A 37 -5.374 -5.365 7.437 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.624 -4.658 8.590 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.518 -4.487 6.428 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.912 -3.417 8.288 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.856 -3.280 6.983 1.00 0.00 N ATOM 0 H HIS A 37 -6.662 -7.135 4.945 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.000 -8.762 7.292 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.811 -7.143 8.450 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.139 -6.984 6.839 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.590 -5.041 9.535 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.391 -4.695 5.376 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.155 -2.637 8.994 1.00 0.00 H new ATOM 554 N VAL A 38 -8.399 -7.079 6.277 1.00 0.00 N ATOM 555 CA VAL A 38 -9.723 -6.493 6.433 1.00 0.00 C ATOM 556 C VAL A 38 -10.647 -7.135 5.455 1.00 0.00 C ATOM 557 O VAL A 38 -10.177 -7.809 4.556 1.00 0.00 O ATOM 558 CB VAL A 38 -9.753 -4.930 6.207 1.00 0.00 C ATOM 559 CG1 VAL A 38 -9.199 -4.174 7.401 1.00 0.00 C ATOM 560 CG2 VAL A 38 -8.969 -4.533 4.942 1.00 0.00 C ATOM 0 H VAL A 38 -8.188 -7.355 5.318 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.030 -6.671 7.463 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.800 -4.656 6.080 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.238 -3.103 7.203 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.795 -4.402 8.285 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -8.165 -4.474 7.574 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -9.008 -3.451 4.814 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.931 -4.849 5.043 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.412 -5.018 4.072 1.00 0.00 H new ATOM 570 N ALA A 39 -11.938 -6.927 5.621 1.00 0.00 N ATOM 571 CA ALA A 39 -12.923 -7.448 4.696 1.00 0.00 C ATOM 572 C ALA A 39 -12.853 -6.655 3.405 1.00 0.00 C ATOM 573 O ALA A 39 -13.545 -5.660 3.221 1.00 0.00 O ATOM 574 CB ALA A 39 -14.324 -7.412 5.298 1.00 0.00 C ATOM 0 H ALA A 39 -12.332 -6.395 6.397 1.00 0.00 H new ATOM 0 HA ALA A 39 -12.701 -8.494 4.486 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.040 -7.810 4.578 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.346 -8.017 6.204 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.589 -6.383 5.542 1.00 0.00 H new ATOM 580 N GLY A 40 -11.918 -7.042 2.598 1.00 0.00 N ATOM 581 CA GLY A 40 -11.659 -6.411 1.368 1.00 0.00 C ATOM 582 C GLY A 40 -10.190 -6.449 1.094 1.00 0.00 C ATOM 583 O GLY A 40 -9.487 -7.368 1.535 1.00 0.00 O ATOM 0 H GLY A 40 -11.301 -7.831 2.793 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.203 -6.912 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.009 -5.379 1.394 1.00 0.00 H new ATOM 587 N ARG A 41 -9.711 -5.487 0.384 1.00 0.00 N ATOM 588 CA ARG A 41 -8.342 -5.435 0.014 1.00 0.00 C ATOM 589 C ARG A 41 -7.705 -4.166 0.512 1.00 0.00 C ATOM 590 O ARG A 41 -8.190 -3.073 0.225 1.00 0.00 O ATOM 591 CB ARG A 41 -8.287 -5.441 -1.469 1.00 0.00 C ATOM 592 CG ARG A 41 -8.943 -6.631 -2.100 1.00 0.00 C ATOM 593 CD ARG A 41 -8.165 -7.914 -1.848 1.00 0.00 C ATOM 594 NE ARG A 41 -6.796 -7.847 -2.398 1.00 0.00 N ATOM 595 CZ ARG A 41 -5.742 -8.556 -1.941 1.00 0.00 C ATOM 596 NH1 ARG A 41 -5.844 -9.271 -0.814 1.00 0.00 N ATOM 597 NH2 ARG A 41 -4.589 -8.528 -2.606 1.00 0.00 N ATOM 0 H ARG A 41 -10.268 -4.705 0.040 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.809 -6.283 0.445 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.764 -4.535 -1.843 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.244 -5.405 -1.783 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -9.954 -6.738 -1.707 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -9.034 -6.467 -3.174 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -8.116 -8.104 -0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -8.695 -8.754 -2.297 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.634 -7.217 -3.183 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.722 -9.282 -0.295 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.044 -9.804 -0.474 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.505 -7.972 -3.457 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.790 -9.062 -2.264 1.00 0.00 H new ATOM 611 N LYS A 42 -6.611 -4.292 1.208 1.00 0.00 N ATOM 612 CA LYS A 42 -5.928 -3.140 1.711 1.00 0.00 C ATOM 613 C LYS A 42 -4.638 -2.955 0.968 1.00 0.00 C ATOM 614 O LYS A 42 -3.903 -3.898 0.742 1.00 0.00 O ATOM 615 CB LYS A 42 -5.650 -3.257 3.217 1.00 0.00 C ATOM 616 CG LYS A 42 -4.924 -2.039 3.842 1.00 0.00 C ATOM 617 CD LYS A 42 -5.752 -0.762 3.749 1.00 0.00 C ATOM 618 CE LYS A 42 -5.086 0.421 4.437 1.00 0.00 C ATOM 619 NZ LYS A 42 -3.943 0.984 3.650 1.00 0.00 N ATOM 0 H LYS A 42 -6.174 -5.184 1.439 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.572 -2.274 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.597 -3.403 3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.049 -4.149 3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.701 -2.249 4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.970 -1.889 3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.921 -0.519 2.700 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.730 -0.935 4.198 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.827 1.203 4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.727 0.110 5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.550 1.807 4.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.205 0.259 3.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.279 1.277 2.711 1.00 0.00 H new ATOM 633 N CYS A 43 -4.409 -1.763 0.554 1.00 0.00 N ATOM 634 CA CYS A 43 -3.169 -1.398 -0.059 1.00 0.00 C ATOM 635 C CYS A 43 -2.119 -1.236 1.027 1.00 0.00 C ATOM 636 O CYS A 43 -2.414 -0.675 2.129 1.00 0.00 O ATOM 637 CB CYS A 43 -3.369 -0.089 -0.811 1.00 0.00 C ATOM 638 SG CYS A 43 -1.911 0.627 -1.612 1.00 0.00 S ATOM 0 H CYS A 43 -5.080 -0.999 0.628 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.838 -2.165 -0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.131 -0.249 -1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.767 0.646 -0.112 1.00 0.00 H new ATOM 643 N TYR A 44 -0.968 -1.787 0.790 1.00 0.00 N ATOM 644 CA TYR A 44 0.158 -1.631 1.633 1.00 0.00 C ATOM 645 C TYR A 44 1.339 -1.246 0.812 1.00 0.00 C ATOM 646 O TYR A 44 1.541 -1.738 -0.286 1.00 0.00 O ATOM 647 CB TYR A 44 0.481 -2.886 2.386 1.00 0.00 C ATOM 648 CG TYR A 44 -0.364 -3.164 3.594 1.00 0.00 C ATOM 649 CD1 TYR A 44 -1.565 -3.804 3.488 1.00 0.00 C ATOM 650 CD2 TYR A 44 0.095 -2.838 4.856 1.00 0.00 C ATOM 651 CE1 TYR A 44 -2.297 -4.123 4.605 1.00 0.00 C ATOM 652 CE2 TYR A 44 -0.631 -3.133 5.975 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.821 -3.782 5.846 1.00 0.00 C ATOM 654 OH TYR A 44 -2.534 -4.109 6.960 1.00 0.00 O ATOM 0 H TYR A 44 -0.790 -2.375 -0.024 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.082 -0.855 2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.391 -3.730 1.702 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.524 -2.840 2.699 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.945 -4.063 2.511 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.047 -2.340 4.960 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.241 -4.639 4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.265 -2.854 6.952 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.057 -3.796 7.757 1.00 0.00 H new ATOM 664 N CYS A 45 2.103 -0.405 1.342 1.00 0.00 N ATOM 665 CA CYS A 45 3.247 0.091 0.702 1.00 0.00 C ATOM 666 C CYS A 45 4.442 -0.690 1.151 1.00 0.00 C ATOM 667 O CYS A 45 4.566 -1.027 2.329 1.00 0.00 O ATOM 668 CB CYS A 45 3.403 1.548 1.050 1.00 0.00 C ATOM 669 SG CYS A 45 1.932 2.547 0.690 1.00 0.00 S ATOM 0 H CYS A 45 1.952 -0.019 2.274 1.00 0.00 H new ATOM 0 HA CYS A 45 3.153 -0.009 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.640 1.636 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.251 1.955 0.499 1.00 0.00 H new ATOM 674 N TYR A 46 5.308 -0.986 0.239 1.00 0.00 N ATOM 675 CA TYR A 46 6.470 -1.751 0.541 1.00 0.00 C ATOM 676 C TYR A 46 7.696 -0.924 0.395 1.00 0.00 C ATOM 677 O TYR A 46 7.848 -0.181 -0.575 1.00 0.00 O ATOM 678 CB TYR A 46 6.557 -3.014 -0.304 1.00 0.00 C ATOM 679 CG TYR A 46 5.602 -4.116 0.097 1.00 0.00 C ATOM 680 CD1 TYR A 46 4.226 -4.007 -0.091 1.00 0.00 C ATOM 681 CD2 TYR A 46 6.088 -5.274 0.669 1.00 0.00 C ATOM 682 CE1 TYR A 46 3.380 -5.017 0.276 1.00 0.00 C ATOM 683 CE2 TYR A 46 5.254 -6.294 1.039 1.00 0.00 C ATOM 684 CZ TYR A 46 3.897 -6.169 0.839 1.00 0.00 C ATOM 685 OH TYR A 46 3.055 -7.195 1.203 1.00 0.00 O ATOM 0 H TYR A 46 5.229 -0.703 -0.738 1.00 0.00 H new ATOM 0 HA TYR A 46 6.391 -2.068 1.581 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.369 -2.751 -1.345 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.575 -3.399 -0.252 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.820 -3.110 -0.534 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.151 -5.378 0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.315 -4.915 0.127 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.657 -7.191 1.485 1.00 0.00 H new ATOM 0 HH TYR A 46 3.554 -7.859 1.724 1.00 0.00 H new ATOM 695 N LYS A 47 8.549 -1.031 1.363 1.00 0.00 N ATOM 696 CA LYS A 47 9.782 -0.304 1.372 1.00 0.00 C ATOM 697 C LYS A 47 10.884 -1.145 1.979 1.00 0.00 C ATOM 698 O LYS A 47 10.661 -1.855 2.973 1.00 0.00 O ATOM 699 CB LYS A 47 9.643 1.066 2.079 1.00 0.00 C ATOM 700 CG LYS A 47 9.047 1.026 3.483 1.00 0.00 C ATOM 701 CD LYS A 47 8.989 2.422 4.089 1.00 0.00 C ATOM 702 CE LYS A 47 8.303 2.426 5.451 1.00 0.00 C ATOM 703 NZ LYS A 47 9.026 1.600 6.452 1.00 0.00 N ATOM 0 H LYS A 47 8.410 -1.630 2.177 1.00 0.00 H new ATOM 0 HA LYS A 47 10.053 -0.087 0.339 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.629 1.527 2.135 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.023 1.713 1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.044 0.600 3.445 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.646 0.374 4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.001 2.815 4.192 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.455 3.089 3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.230 3.451 5.815 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.285 2.052 5.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.018 2.084 7.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.558 0.676 6.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.009 1.461 6.142 1.00 0.00 H new ATOM 717 N PRO A 48 12.060 -1.124 1.369 1.00 0.00 N ATOM 718 CA PRO A 48 13.201 -1.888 1.836 1.00 0.00 C ATOM 719 C PRO A 48 13.781 -1.335 3.132 1.00 0.00 C ATOM 720 O PRO A 48 14.166 -0.171 3.234 1.00 0.00 O ATOM 721 CB PRO A 48 14.217 -1.763 0.692 1.00 0.00 C ATOM 722 CG PRO A 48 13.864 -0.488 0.011 1.00 0.00 C ATOM 723 CD PRO A 48 12.378 -0.343 0.153 1.00 0.00 C ATOM 0 HA PRO A 48 12.930 -2.918 2.066 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.239 -1.740 1.071 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.149 -2.609 0.008 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.384 0.355 0.466 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.155 -0.512 -1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.087 0.702 0.261 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.853 -0.731 -0.720 1.00 0.00 H new ATOM 731 N CYS A 49 13.745 -2.151 4.107 1.00 0.00 N ATOM 732 CA CYS A 49 14.376 -1.920 5.366 1.00 0.00 C ATOM 733 C CYS A 49 15.420 -3.002 5.522 1.00 0.00 C ATOM 734 O CYS A 49 15.393 -3.938 4.730 1.00 0.00 O ATOM 735 CB CYS A 49 13.310 -1.938 6.468 1.00 0.00 C ATOM 736 SG CYS A 49 11.993 -3.178 6.216 1.00 0.00 S ATOM 0 H CYS A 49 13.255 -3.044 4.060 1.00 0.00 H new ATOM 0 HA CYS A 49 14.864 -0.948 5.432 1.00 0.00 H new ATOM 0 HB2 CYS A 49 13.796 -2.130 7.425 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.855 -0.950 6.534 1.00 0.00 H new ATOM 741 N PRO A 50 16.392 -2.886 6.439 1.00 0.00 N ATOM 742 CA PRO A 50 17.409 -3.931 6.632 1.00 0.00 C ATOM 743 C PRO A 50 16.770 -5.234 7.098 1.00 0.00 C ATOM 744 O PRO A 50 16.584 -6.168 6.267 1.00 0.00 O ATOM 745 CB PRO A 50 18.324 -3.354 7.728 1.00 0.00 C ATOM 746 CG PRO A 50 18.049 -1.892 7.729 1.00 0.00 C ATOM 747 CD PRO A 50 16.607 -1.749 7.350 1.00 0.00 C ATOM 748 OXT PRO A 50 16.366 -5.302 8.264 1.00 0.00 O ATOM 0 HA PRO A 50 17.944 -4.170 5.713 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.105 -3.798 8.699 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.373 -3.558 7.514 1.00 0.00 H new ATOM 0 HG2 PRO A 50 18.240 -1.459 8.711 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.693 -1.372 7.020 1.00 0.00 H new ATOM 0 HD2 PRO A 50 15.953 -1.800 8.221 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.411 -0.796 6.859 1.00 0.00 H new