USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 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 49 GLN : amide:sc= 0.704 K(o=1.7,f=-2.3!) USER MOD Set 1.2: A 50 THR OG1 : rot 171:sc= 1.02 USER MOD Set 2.1: A 33 TYR OH : rot -137:sc= 0.997 USER MOD Set 2.2: A 35 SER OG : rot -142:sc= 2.18 USER MOD Set 2.3: A 48 TYR OH : rot 180:sc= 0.914 USER MOD Single : A 1 ARG N :NH3+ 164:sc= 1.5 (180deg=0.838) USER MOD Single : A 4 TYR OH : rot 62:sc= 1.31 USER MOD Single : A 5 SER OG : rot 73:sc= 0.00639 USER MOD Single : A 6 HIS : no HE2:sc= 0.552 K(o=0.55,f=-3.3!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.0289 USER MOD Single : A 14 THR OG1 : rot 38:sc= 0.665 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0636 USER MOD Single : A 20 ASN : amide:sc= 0.915 K(o=0.91,f=-4!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.34 USER MOD Single : A 23 TYR OH : rot 7:sc= 1.18 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -177:sc= 0 (180deg=-0.0091) USER MOD Single : A 29 THR OG1 : rot -109:sc= 0.995 USER MOD Single : A 30 HIS : no HE2:sc= 0.206 K(o=0.21,f=-3.2!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0781 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.034) USER MOD Single : A 59 ASN : amide:sc= 0.291 K(o=0.29,f=-6.7!) USER MOD Single : A 60 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0437) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.541 4.226 -0.854 1.00 0.00 N ATOM 2 CA ARG A 1 11.463 3.556 0.448 1.00 0.00 C ATOM 3 C ARG A 1 11.249 2.060 0.191 1.00 0.00 C ATOM 4 O ARG A 1 10.751 1.743 -0.892 1.00 0.00 O ATOM 5 CB ARG A 1 10.292 4.182 1.228 1.00 0.00 C ATOM 6 CG ARG A 1 10.135 3.732 2.682 1.00 0.00 C ATOM 7 CD ARG A 1 11.380 4.068 3.505 1.00 0.00 C ATOM 8 NE ARG A 1 11.664 5.505 3.568 1.00 0.00 N ATOM 9 CZ ARG A 1 12.756 6.007 4.166 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.668 5.198 4.723 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.936 7.328 4.222 1.00 0.00 N ATOM 0 H1 ARG A 1 11.414 5.250 -0.726 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.471 4.044 -1.283 1.00 0.00 H new ATOM 0 H3 ARG A 1 10.794 3.860 -1.478 1.00 0.00 H new ATOM 0 HA ARG A 1 12.372 3.677 1.037 1.00 0.00 H new ATOM 0 HB2 ARG A 1 10.411 5.265 1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.367 3.957 0.697 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.263 4.216 3.123 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.954 2.658 2.715 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.252 3.685 4.518 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.240 3.553 3.076 1.00 0.00 H new ATOM 0 HE ARG A 1 11.003 6.152 3.138 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.537 4.187 4.696 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.493 5.594 5.174 1.00 0.00 H new ATOM 0 HH21 ARG A 1 12.244 7.955 3.811 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.765 7.711 4.676 1.00 0.00 H new ATOM 27 N ILE A 2 11.632 1.157 1.105 1.00 0.00 N ATOM 28 CA ILE A 2 11.415 -0.280 0.918 1.00 0.00 C ATOM 29 C ILE A 2 9.966 -0.580 1.266 1.00 0.00 C ATOM 30 O ILE A 2 9.629 -0.478 2.443 1.00 0.00 O ATOM 31 CB ILE A 2 12.321 -1.098 1.865 1.00 0.00 C ATOM 32 CG1 ILE A 2 13.806 -0.944 1.505 1.00 0.00 C ATOM 33 CG2 ILE A 2 11.933 -2.588 1.876 1.00 0.00 C ATOM 34 CD1 ILE A 2 14.205 -1.819 0.321 1.00 0.00 C ATOM 0 H ILE A 2 12.094 1.399 1.981 1.00 0.00 H new ATOM 0 HA ILE A 2 11.647 -0.550 -0.112 1.00 0.00 H new ATOM 0 HB ILE A 2 12.168 -0.695 2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 2 14.015 0.100 1.270 1.00 0.00 H new ATOM 0 HG13 ILE A 2 14.417 -1.205 2.369 1.00 0.00 H new ATOM 0 HG21 ILE A 2 12.592 -3.131 2.553 1.00 0.00 H new ATOM 0 HG22 ILE A 2 10.901 -2.693 2.212 1.00 0.00 H new ATOM 0 HG23 ILE A 2 12.030 -2.997 0.870 1.00 0.00 H new ATOM 0 HD11 ILE A 2 15.263 -1.676 0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.022 -2.866 0.564 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.615 -1.541 -0.552 1.00 0.00 H new ATOM 46 N CYS A 3 9.117 -0.966 0.306 1.00 0.00 N ATOM 47 CA CYS A 3 7.723 -1.284 0.630 1.00 0.00 C ATOM 48 C CYS A 3 7.209 -2.409 -0.254 1.00 0.00 C ATOM 49 O CYS A 3 7.637 -2.560 -1.405 1.00 0.00 O ATOM 50 CB CYS A 3 6.832 -0.043 0.517 1.00 0.00 C ATOM 51 SG CYS A 3 7.199 1.192 1.782 1.00 0.00 S ATOM 0 H CYS A 3 9.363 -1.064 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 3 7.686 -1.623 1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.960 0.403 -0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.787 -0.342 0.598 1.00 0.00 H new ATOM 56 N TYR A 4 6.283 -3.195 0.306 1.00 0.00 N ATOM 57 CA TYR A 4 5.680 -4.359 -0.325 1.00 0.00 C ATOM 58 C TYR A 4 4.734 -3.921 -1.431 1.00 0.00 C ATOM 59 O TYR A 4 3.511 -4.006 -1.319 1.00 0.00 O ATOM 60 CB TYR A 4 4.946 -5.188 0.725 1.00 0.00 C ATOM 61 CG TYR A 4 5.831 -6.050 1.603 1.00 0.00 C ATOM 62 CD1 TYR A 4 6.629 -5.475 2.610 1.00 0.00 C ATOM 63 CD2 TYR A 4 5.740 -7.449 1.504 1.00 0.00 C ATOM 64 CE1 TYR A 4 7.240 -6.294 3.573 1.00 0.00 C ATOM 65 CE2 TYR A 4 6.363 -8.265 2.461 1.00 0.00 C ATOM 66 CZ TYR A 4 7.040 -7.681 3.542 1.00 0.00 C ATOM 67 OH TYR A 4 7.274 -8.415 4.662 1.00 0.00 O ATOM 0 H TYR A 4 5.924 -3.026 1.246 1.00 0.00 H new ATOM 0 HA TYR A 4 6.460 -4.976 -0.771 1.00 0.00 H new ATOM 0 HB2 TYR A 4 4.375 -4.513 1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 4 4.227 -5.832 0.218 1.00 0.00 H new ATOM 0 HD1 TYR A 4 6.771 -4.405 2.642 1.00 0.00 H new ATOM 0 HD2 TYR A 4 5.190 -7.897 0.690 1.00 0.00 H new ATOM 0 HE1 TYR A 4 7.864 -5.855 4.338 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.321 -9.340 2.365 1.00 0.00 H new ATOM 0 HH TYR A 4 6.666 -8.127 5.375 1.00 0.00 H new ATOM 77 N SER A 5 5.330 -3.474 -2.525 1.00 0.00 N ATOM 78 CA SER A 5 4.600 -2.976 -3.670 1.00 0.00 C ATOM 79 C SER A 5 4.022 -4.134 -4.479 1.00 0.00 C ATOM 80 O SER A 5 4.652 -4.609 -5.422 1.00 0.00 O ATOM 81 CB SER A 5 5.542 -2.088 -4.475 1.00 0.00 C ATOM 82 OG SER A 5 6.035 -1.072 -3.613 1.00 0.00 O ATOM 0 H SER A 5 6.343 -3.448 -2.640 1.00 0.00 H new ATOM 0 HA SER A 5 3.743 -2.376 -3.363 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.366 -2.676 -4.881 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.018 -1.647 -5.323 1.00 0.00 H new ATOM 0 HG SER A 5 6.679 -1.460 -2.985 1.00 0.00 H new ATOM 88 N HIS A 6 2.817 -4.579 -4.110 1.00 0.00 N ATOM 89 CA HIS A 6 2.129 -5.682 -4.760 1.00 0.00 C ATOM 90 C HIS A 6 0.627 -5.601 -4.494 1.00 0.00 C ATOM 91 O HIS A 6 0.186 -4.868 -3.605 1.00 0.00 O ATOM 92 CB HIS A 6 2.676 -7.023 -4.235 1.00 0.00 C ATOM 93 CG HIS A 6 2.224 -7.401 -2.840 1.00 0.00 C ATOM 94 ND1 HIS A 6 2.328 -6.549 -1.749 1.00 0.00 N ATOM 95 CD2 HIS A 6 1.635 -8.540 -2.341 1.00 0.00 C ATOM 96 CE1 HIS A 6 1.835 -7.203 -0.684 1.00 0.00 C ATOM 97 NE2 HIS A 6 1.410 -8.432 -0.976 1.00 0.00 N ATOM 0 H HIS A 6 2.290 -4.172 -3.338 1.00 0.00 H new ATOM 0 HA HIS A 6 2.302 -5.617 -5.834 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.377 -7.814 -4.923 1.00 0.00 H new ATOM 0 HB3 HIS A 6 3.765 -6.983 -4.249 1.00 0.00 H new ATOM 0 HD1 HIS A 6 2.708 -5.602 -1.755 1.00 0.00 H new ATOM 0 HD2 HIS A 6 1.381 -9.406 -2.935 1.00 0.00 H new ATOM 0 HE1 HIS A 6 1.788 -6.777 0.307 1.00 0.00 H new ATOM 105 N LYS A 7 -0.143 -6.366 -5.272 1.00 0.00 N ATOM 106 CA LYS A 7 -1.568 -6.545 -5.051 1.00 0.00 C ATOM 107 C LYS A 7 -1.692 -7.656 -4.005 1.00 0.00 C ATOM 108 O LYS A 7 -0.839 -8.542 -3.953 1.00 0.00 O ATOM 109 CB LYS A 7 -2.298 -6.862 -6.364 1.00 0.00 C ATOM 110 CG LYS A 7 -1.939 -8.225 -6.971 1.00 0.00 C ATOM 111 CD LYS A 7 -2.518 -8.395 -8.383 1.00 0.00 C ATOM 112 CE LYS A 7 -4.051 -8.345 -8.395 1.00 0.00 C ATOM 113 NZ LYS A 7 -4.586 -8.661 -9.731 1.00 0.00 N ATOM 0 H LYS A 7 0.214 -6.880 -6.078 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.045 -5.635 -4.687 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.373 -6.828 -6.186 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.070 -6.082 -7.091 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.855 -8.331 -7.008 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.315 -9.020 -6.327 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.126 -7.610 -9.030 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.185 -9.346 -8.798 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.446 -9.053 -7.666 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.387 -7.354 -8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.625 -8.619 -9.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.227 -7.970 -10.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.284 -9.617 -10.009 1.00 0.00 H new ATOM 127 N ALA A 8 -2.738 -7.641 -3.181 1.00 0.00 N ATOM 128 CA ALA A 8 -2.898 -8.572 -2.071 1.00 0.00 C ATOM 129 C ALA A 8 -3.306 -9.988 -2.503 1.00 0.00 C ATOM 130 O ALA A 8 -4.275 -10.534 -1.981 1.00 0.00 O ATOM 131 CB ALA A 8 -3.911 -7.982 -1.083 1.00 0.00 C ATOM 0 H ALA A 8 -3.505 -6.974 -3.268 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.924 -8.693 -1.596 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.043 -8.666 -0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.544 -7.024 -0.715 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.867 -7.836 -1.586 1.00 0.00 H new ATOM 137 N SER A 9 -2.555 -10.611 -3.419 1.00 0.00 N ATOM 138 CA SER A 9 -2.746 -12.002 -3.825 1.00 0.00 C ATOM 139 C SER A 9 -1.698 -12.912 -3.176 1.00 0.00 C ATOM 140 O SER A 9 -1.487 -14.047 -3.595 1.00 0.00 O ATOM 141 CB SER A 9 -2.711 -12.082 -5.354 1.00 0.00 C ATOM 142 OG SER A 9 -1.588 -11.370 -5.843 1.00 0.00 O ATOM 0 H SER A 9 -1.785 -10.152 -3.905 1.00 0.00 H new ATOM 0 HA SER A 9 -3.717 -12.356 -3.480 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.661 -13.123 -5.672 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.628 -11.665 -5.771 1.00 0.00 H new ATOM 0 HG SER A 9 -1.567 -11.424 -6.821 1.00 0.00 H new ATOM 148 N LEU A 10 -1.040 -12.378 -2.148 1.00 0.00 N ATOM 149 CA LEU A 10 -0.019 -12.990 -1.313 1.00 0.00 C ATOM 150 C LEU A 10 1.323 -13.350 -1.991 1.00 0.00 C ATOM 151 O LEU A 10 2.054 -14.126 -1.381 1.00 0.00 O ATOM 152 CB LEU A 10 -0.613 -14.220 -0.597 1.00 0.00 C ATOM 153 CG LEU A 10 -1.959 -13.963 0.108 1.00 0.00 C ATOM 154 CD1 LEU A 10 -2.417 -15.254 0.795 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.859 -12.843 1.150 1.00 0.00 C ATOM 0 H LEU A 10 -1.229 -11.419 -1.856 1.00 0.00 H new ATOM 0 HA LEU A 10 0.263 -12.207 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.746 -15.019 -1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.106 -14.577 0.140 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.680 -13.649 -0.647 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.369 -15.081 1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.537 -16.040 0.049 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.671 -15.560 1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.831 -12.697 1.621 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.125 -13.116 1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.550 -11.919 0.662 1.00 0.00 H new ATOM 167 N PRO A 11 1.745 -12.830 -3.168 1.00 0.00 N ATOM 168 CA PRO A 11 3.082 -13.146 -3.670 1.00 0.00 C ATOM 169 C PRO A 11 4.167 -12.590 -2.760 1.00 0.00 C ATOM 170 O PRO A 11 5.117 -13.251 -2.354 1.00 0.00 O ATOM 171 CB PRO A 11 3.164 -12.560 -5.082 1.00 0.00 C ATOM 172 CG PRO A 11 2.090 -11.475 -5.117 1.00 0.00 C ATOM 173 CD PRO A 11 1.036 -12.022 -4.154 1.00 0.00 C ATOM 0 HA PRO A 11 3.247 -14.223 -3.691 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.152 -12.145 -5.281 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.980 -13.323 -5.838 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.477 -10.510 -4.790 1.00 0.00 H new ATOM 0 HG3 PRO A 11 1.689 -11.334 -6.120 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.495 -11.209 -3.670 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.299 -12.622 -4.688 1.00 0.00 H new ATOM 181 N ARG A 12 3.920 -11.328 -2.481 1.00 0.00 N ATOM 182 CA ARG A 12 4.662 -10.375 -1.669 1.00 0.00 C ATOM 183 C ARG A 12 5.941 -9.962 -2.404 1.00 0.00 C ATOM 184 O ARG A 12 6.858 -10.760 -2.572 1.00 0.00 O ATOM 185 CB ARG A 12 4.964 -10.932 -0.272 1.00 0.00 C ATOM 186 CG ARG A 12 3.722 -11.537 0.402 1.00 0.00 C ATOM 187 CD ARG A 12 3.813 -11.514 1.936 1.00 0.00 C ATOM 188 NE ARG A 12 3.050 -10.387 2.495 1.00 0.00 N ATOM 189 CZ ARG A 12 3.313 -9.708 3.624 1.00 0.00 C ATOM 190 NH1 ARG A 12 4.409 -9.936 4.352 1.00 0.00 N ATOM 191 NH2 ARG A 12 2.466 -8.761 4.031 1.00 0.00 N ATOM 0 H ARG A 12 3.086 -10.885 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 12 4.044 -9.490 -1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.740 -11.694 -0.348 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.362 -10.134 0.355 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.836 -10.986 0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.594 -12.566 0.064 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.431 -12.452 2.340 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.857 -11.437 2.240 1.00 0.00 H new ATOM 0 HE ARG A 12 2.230 -10.088 1.967 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.079 -10.645 4.056 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.576 -9.401 5.204 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.628 -8.558 3.486 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.657 -8.240 4.887 1.00 0.00 H new ATOM 205 N ALA A 13 5.998 -8.701 -2.845 1.00 0.00 N ATOM 206 CA ALA A 13 7.121 -8.159 -3.601 1.00 0.00 C ATOM 207 C ALA A 13 7.556 -6.822 -3.005 1.00 0.00 C ATOM 208 O ALA A 13 6.889 -5.806 -3.188 1.00 0.00 O ATOM 209 CB ALA A 13 6.717 -7.999 -5.070 1.00 0.00 C ATOM 0 H ALA A 13 5.253 -8.023 -2.682 1.00 0.00 H new ATOM 0 HA ALA A 13 7.966 -8.845 -3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.556 -7.594 -5.636 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.439 -8.970 -5.479 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.868 -7.319 -5.142 1.00 0.00 H new ATOM 215 N THR A 14 8.665 -6.819 -2.268 1.00 0.00 N ATOM 216 CA THR A 14 9.222 -5.616 -1.685 1.00 0.00 C ATOM 217 C THR A 14 10.087 -4.906 -2.713 1.00 0.00 C ATOM 218 O THR A 14 11.055 -5.511 -3.176 1.00 0.00 O ATOM 219 CB THR A 14 10.086 -5.997 -0.490 1.00 0.00 C ATOM 220 OG1 THR A 14 10.983 -7.021 -0.874 1.00 0.00 O ATOM 221 CG2 THR A 14 9.247 -6.492 0.683 1.00 0.00 C ATOM 0 H THR A 14 9.201 -7.662 -2.061 1.00 0.00 H new ATOM 0 HA THR A 14 8.414 -4.957 -1.369 1.00 0.00 H new ATOM 0 HB THR A 14 10.626 -5.106 -0.170 1.00 0.00 H new ATOM 0 HG1 THR A 14 11.292 -6.859 -1.790 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.902 -6.753 1.514 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.559 -5.706 0.996 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.679 -7.371 0.379 1.00 0.00 H new ATOM 229 N LYS A 15 9.777 -3.649 -3.040 1.00 0.00 N ATOM 230 CA LYS A 15 10.610 -2.880 -3.960 1.00 0.00 C ATOM 231 C LYS A 15 11.200 -1.678 -3.227 1.00 0.00 C ATOM 232 O LYS A 15 10.586 -1.134 -2.305 1.00 0.00 O ATOM 233 CB LYS A 15 9.835 -2.486 -5.230 1.00 0.00 C ATOM 234 CG LYS A 15 9.065 -1.164 -5.139 1.00 0.00 C ATOM 235 CD LYS A 15 8.309 -0.915 -6.451 1.00 0.00 C ATOM 236 CE LYS A 15 7.563 0.421 -6.393 1.00 0.00 C ATOM 237 NZ LYS A 15 6.810 0.673 -7.634 1.00 0.00 N ATOM 0 H LYS A 15 8.963 -3.148 -2.684 1.00 0.00 H new ATOM 0 HA LYS A 15 11.437 -3.502 -4.303 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.538 -2.422 -6.061 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.131 -3.283 -5.469 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.364 -1.197 -4.305 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.755 -0.343 -4.944 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.009 -0.912 -7.286 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.603 -1.726 -6.630 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.879 0.420 -5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.275 1.230 -6.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.317 1.586 -7.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.467 0.698 -8.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.114 -0.086 -7.778 1.00 0.00 H new ATOM 251 N THR A 16 12.401 -1.282 -3.656 1.00 0.00 N ATOM 252 CA THR A 16 13.122 -0.131 -3.143 1.00 0.00 C ATOM 253 C THR A 16 12.695 1.063 -3.989 1.00 0.00 C ATOM 254 O THR A 16 13.312 1.350 -5.011 1.00 0.00 O ATOM 255 CB THR A 16 14.637 -0.382 -3.238 1.00 0.00 C ATOM 256 OG1 THR A 16 14.959 -1.623 -2.647 1.00 0.00 O ATOM 257 CG2 THR A 16 15.417 0.713 -2.504 1.00 0.00 C ATOM 0 H THR A 16 12.908 -1.773 -4.392 1.00 0.00 H new ATOM 0 HA THR A 16 12.897 0.056 -2.093 1.00 0.00 H new ATOM 0 HB THR A 16 14.909 -0.381 -4.293 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.925 -1.776 -2.713 1.00 0.00 H new ATOM 0 HG21 THR A 16 16.486 0.515 -2.585 1.00 0.00 H new ATOM 0 HG22 THR A 16 15.193 1.681 -2.951 1.00 0.00 H new ATOM 0 HG23 THR A 16 15.128 0.723 -1.453 1.00 0.00 H new ATOM 265 N CYS A 17 11.622 1.748 -3.593 1.00 0.00 N ATOM 266 CA CYS A 17 11.150 2.881 -4.379 1.00 0.00 C ATOM 267 C CYS A 17 12.005 4.113 -4.086 1.00 0.00 C ATOM 268 O CYS A 17 12.807 4.115 -3.149 1.00 0.00 O ATOM 269 CB CYS A 17 9.691 3.182 -4.075 1.00 0.00 C ATOM 270 SG CYS A 17 8.782 3.983 -5.412 1.00 0.00 S ATOM 0 H CYS A 17 11.078 1.544 -2.755 1.00 0.00 H new ATOM 0 HA CYS A 17 11.236 2.624 -5.435 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.188 2.248 -3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.644 3.819 -3.191 1.00 0.00 H new ATOM 275 N VAL A 18 11.767 5.183 -4.838 1.00 0.00 N ATOM 276 CA VAL A 18 12.445 6.458 -4.703 1.00 0.00 C ATOM 277 C VAL A 18 11.742 7.311 -3.646 1.00 0.00 C ATOM 278 O VAL A 18 12.398 7.937 -2.818 1.00 0.00 O ATOM 279 CB VAL A 18 12.492 7.162 -6.072 1.00 0.00 C ATOM 280 CG1 VAL A 18 13.532 6.486 -6.974 1.00 0.00 C ATOM 281 CG2 VAL A 18 11.154 7.241 -6.827 1.00 0.00 C ATOM 0 H VAL A 18 11.071 5.181 -5.584 1.00 0.00 H new ATOM 0 HA VAL A 18 13.471 6.303 -4.370 1.00 0.00 H new ATOM 0 HB VAL A 18 12.762 8.192 -5.841 1.00 0.00 H new ATOM 0 HG11 VAL A 18 13.559 6.990 -7.940 1.00 0.00 H new ATOM 0 HG12 VAL A 18 14.514 6.547 -6.506 1.00 0.00 H new ATOM 0 HG13 VAL A 18 13.263 5.440 -7.118 1.00 0.00 H new ATOM 0 HG21 VAL A 18 11.302 7.755 -7.777 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.782 6.234 -7.014 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.429 7.790 -6.226 1.00 0.00 H new ATOM 291 N GLU A 19 10.405 7.316 -3.654 1.00 0.00 N ATOM 292 CA GLU A 19 9.620 8.114 -2.722 1.00 0.00 C ATOM 293 C GLU A 19 9.943 7.760 -1.278 1.00 0.00 C ATOM 294 O GLU A 19 10.278 6.618 -0.954 1.00 0.00 O ATOM 295 CB GLU A 19 8.112 7.900 -2.922 1.00 0.00 C ATOM 296 CG GLU A 19 7.662 8.242 -4.342 1.00 0.00 C ATOM 297 CD GLU A 19 7.998 9.676 -4.738 1.00 0.00 C ATOM 298 OE1 GLU A 19 7.604 10.581 -3.971 1.00 0.00 O ATOM 299 OE2 GLU A 19 8.653 9.838 -5.790 1.00 0.00 O ATOM 0 H GLU A 19 9.844 6.768 -4.306 1.00 0.00 H new ATOM 0 HA GLU A 19 9.880 9.153 -2.924 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.862 6.862 -2.704 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.562 8.516 -2.210 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.136 7.555 -5.044 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.586 8.090 -4.424 1.00 0.00 H new ATOM 306 N ASN A 20 9.787 8.757 -0.413 1.00 0.00 N ATOM 307 CA ASN A 20 9.950 8.605 1.018 1.00 0.00 C ATOM 308 C ASN A 20 8.733 7.903 1.615 1.00 0.00 C ATOM 309 O ASN A 20 8.848 7.260 2.657 1.00 0.00 O ATOM 310 CB ASN A 20 10.115 9.994 1.646 1.00 0.00 C ATOM 311 CG ASN A 20 10.151 9.917 3.170 1.00 0.00 C ATOM 312 OD1 ASN A 20 11.079 9.355 3.738 1.00 0.00 O ATOM 313 ND2 ASN A 20 9.151 10.472 3.847 1.00 0.00 N ATOM 0 H ASN A 20 9.540 9.705 -0.697 1.00 0.00 H new ATOM 0 HA ASN A 20 10.832 7.999 1.224 1.00 0.00 H new ATOM 0 HB2 ASN A 20 11.034 10.452 1.282 1.00 0.00 H new ATOM 0 HB3 ASN A 20 9.292 10.637 1.332 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.144 10.436 4.866 1.00 0.00 H new ATOM 0 HD22 ASN A 20 8.391 10.934 3.347 1.00 0.00 H new ATOM 320 N THR A 21 7.575 8.022 0.958 1.00 0.00 N ATOM 321 CA THR A 21 6.318 7.519 1.476 1.00 0.00 C ATOM 322 C THR A 21 5.927 6.230 0.763 1.00 0.00 C ATOM 323 O THR A 21 6.543 5.846 -0.233 1.00 0.00 O ATOM 324 CB THR A 21 5.273 8.629 1.279 1.00 0.00 C ATOM 325 OG1 THR A 21 5.489 9.263 0.029 1.00 0.00 O ATOM 326 CG2 THR A 21 5.401 9.686 2.379 1.00 0.00 C ATOM 0 H THR A 21 7.493 8.474 0.047 1.00 0.00 H new ATOM 0 HA THR A 21 6.395 7.271 2.535 1.00 0.00 H new ATOM 0 HB THR A 21 4.281 8.179 1.317 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.822 9.970 -0.099 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.654 10.464 2.224 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.243 9.220 3.352 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.397 10.127 2.345 1.00 0.00 H new ATOM 334 N CYS A 22 4.891 5.571 1.282 1.00 0.00 N ATOM 335 CA CYS A 22 4.284 4.364 0.752 1.00 0.00 C ATOM 336 C CYS A 22 2.814 4.408 1.136 1.00 0.00 C ATOM 337 O CYS A 22 2.365 5.382 1.743 1.00 0.00 O ATOM 338 CB CYS A 22 4.961 3.116 1.319 1.00 0.00 C ATOM 339 SG CYS A 22 6.687 2.952 0.853 1.00 0.00 S ATOM 0 H CYS A 22 4.430 5.890 2.134 1.00 0.00 H new ATOM 0 HA CYS A 22 4.400 4.315 -0.331 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.888 3.137 2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.418 2.234 0.980 1.00 0.00 H new ATOM 344 N TYR A 23 2.058 3.375 0.779 1.00 0.00 N ATOM 345 CA TYR A 23 0.651 3.279 1.102 1.00 0.00 C ATOM 346 C TYR A 23 0.236 1.831 1.223 1.00 0.00 C ATOM 347 O TYR A 23 0.947 0.906 0.802 1.00 0.00 O ATOM 348 CB TYR A 23 -0.200 3.889 -0.016 1.00 0.00 C ATOM 349 CG TYR A 23 -0.120 3.176 -1.364 1.00 0.00 C ATOM 350 CD1 TYR A 23 -1.014 2.130 -1.667 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.807 3.583 -2.339 1.00 0.00 C ATOM 352 CE1 TYR A 23 -1.038 1.554 -2.950 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.739 3.054 -3.641 1.00 0.00 C ATOM 354 CZ TYR A 23 -0.197 2.056 -3.954 1.00 0.00 C ATOM 355 OH TYR A 23 -0.239 1.543 -5.216 1.00 0.00 O ATOM 0 H TYR A 23 2.414 2.577 0.253 1.00 0.00 H new ATOM 0 HA TYR A 23 0.498 3.810 2.041 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.241 3.901 0.308 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.103 4.927 -0.155 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.688 1.766 -0.906 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.572 4.303 -2.088 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.701 0.728 -3.161 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.411 3.418 -4.404 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.983 0.910 -5.287 1.00 0.00 H new ATOM 365 N LYS A 24 -0.982 1.700 1.738 1.00 0.00 N ATOM 366 CA LYS A 24 -1.723 0.462 1.717 1.00 0.00 C ATOM 367 C LYS A 24 -3.137 0.822 1.256 1.00 0.00 C ATOM 368 O LYS A 24 -3.770 1.743 1.775 1.00 0.00 O ATOM 369 CB LYS A 24 -1.604 -0.319 3.029 1.00 0.00 C ATOM 370 CG LYS A 24 -2.071 0.446 4.262 1.00 0.00 C ATOM 371 CD LYS A 24 -1.919 -0.394 5.537 1.00 0.00 C ATOM 372 CE LYS A 24 -0.450 -0.683 5.883 1.00 0.00 C ATOM 373 NZ LYS A 24 -0.320 -1.318 7.206 1.00 0.00 N ATOM 0 H LYS A 24 -1.482 2.468 2.187 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.311 -0.260 1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.185 -1.238 2.945 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.564 -0.612 3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.495 1.366 4.360 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.115 0.735 4.138 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.388 0.129 6.370 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.451 -1.337 5.412 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.017 -1.333 5.123 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.118 0.247 5.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.684 -1.499 7.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.711 -0.686 7.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.842 -2.218 7.212 1.00 0.00 H new ATOM 387 N MET A 25 -3.558 0.159 0.182 1.00 0.00 N ATOM 388 CA MET A 25 -4.826 0.367 -0.500 1.00 0.00 C ATOM 389 C MET A 25 -5.829 -0.682 -0.041 1.00 0.00 C ATOM 390 O MET A 25 -5.555 -1.881 -0.124 1.00 0.00 O ATOM 391 CB MET A 25 -4.606 0.308 -2.005 1.00 0.00 C ATOM 392 CG MET A 25 -5.884 0.533 -2.826 1.00 0.00 C ATOM 393 SD MET A 25 -5.706 0.263 -4.609 1.00 0.00 S ATOM 394 CE MET A 25 -4.661 1.663 -5.067 1.00 0.00 C ATOM 0 H MET A 25 -2.996 -0.571 -0.254 1.00 0.00 H new ATOM 0 HA MET A 25 -5.229 1.349 -0.254 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.868 1.060 -2.285 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.185 -0.664 -2.264 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.662 -0.131 -2.449 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.229 1.554 -2.661 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.507 1.665 -6.146 1.00 0.00 H new ATOM 0 HE2 MET A 25 -5.146 2.592 -4.768 1.00 0.00 H new ATOM 0 HE3 MET A 25 -3.698 1.578 -4.563 1.00 0.00 H new ATOM 404 N PHE A 26 -6.999 -0.226 0.406 1.00 0.00 N ATOM 405 CA PHE A 26 -8.081 -1.050 0.920 1.00 0.00 C ATOM 406 C PHE A 26 -9.395 -0.618 0.278 1.00 0.00 C ATOM 407 O PHE A 26 -9.472 0.468 -0.299 1.00 0.00 O ATOM 408 CB PHE A 26 -8.138 -0.888 2.446 1.00 0.00 C ATOM 409 CG PHE A 26 -8.425 0.528 2.913 1.00 0.00 C ATOM 410 CD1 PHE A 26 -7.395 1.487 2.958 1.00 0.00 C ATOM 411 CD2 PHE A 26 -9.736 0.898 3.263 1.00 0.00 C ATOM 412 CE1 PHE A 26 -7.685 2.812 3.322 1.00 0.00 C ATOM 413 CE2 PHE A 26 -10.011 2.208 3.691 1.00 0.00 C ATOM 414 CZ PHE A 26 -8.985 3.168 3.717 1.00 0.00 C ATOM 0 H PHE A 26 -7.223 0.769 0.418 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.911 -2.099 0.679 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -8.907 -1.552 2.842 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -7.188 -1.213 2.870 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.382 1.204 2.713 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -10.534 0.173 3.203 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.906 3.560 3.298 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -11.010 2.477 4.000 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.196 4.177 4.040 1.00 0.00 H new ATOM 424 N ILE A 27 -10.423 -1.469 0.342 1.00 0.00 N ATOM 425 CA ILE A 27 -11.739 -1.106 -0.173 1.00 0.00 C ATOM 426 C ILE A 27 -12.392 -0.231 0.890 1.00 0.00 C ATOM 427 O ILE A 27 -12.581 -0.677 2.019 1.00 0.00 O ATOM 428 CB ILE A 27 -12.572 -2.355 -0.513 1.00 0.00 C ATOM 429 CG1 ILE A 27 -11.974 -2.996 -1.776 1.00 0.00 C ATOM 430 CG2 ILE A 27 -14.053 -2.004 -0.751 1.00 0.00 C ATOM 431 CD1 ILE A 27 -12.782 -4.185 -2.299 1.00 0.00 C ATOM 0 H ILE A 27 -10.367 -2.405 0.742 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.662 -0.556 -1.111 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.537 -3.048 0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -11.906 -2.241 -2.559 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.957 -3.325 -1.560 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -14.608 -2.911 -0.988 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -14.468 -1.549 0.148 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -14.132 -1.303 -1.582 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.302 -4.587 -3.191 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.829 -4.958 -1.532 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -13.792 -3.858 -2.547 1.00 0.00 H new ATOM 443 N ARG A 28 -12.761 0.998 0.527 1.00 0.00 N ATOM 444 CA ARG A 28 -13.330 1.980 1.445 1.00 0.00 C ATOM 445 C ARG A 28 -14.452 1.368 2.286 1.00 0.00 C ATOM 446 O ARG A 28 -14.441 1.425 3.514 1.00 0.00 O ATOM 447 CB ARG A 28 -13.846 3.178 0.637 1.00 0.00 C ATOM 448 CG ARG A 28 -14.302 4.326 1.549 1.00 0.00 C ATOM 449 CD ARG A 28 -15.029 5.419 0.756 1.00 0.00 C ATOM 450 NE ARG A 28 -16.239 4.918 0.082 1.00 0.00 N ATOM 451 CZ ARG A 28 -17.394 4.590 0.681 1.00 0.00 C ATOM 452 NH1 ARG A 28 -17.531 4.702 2.005 1.00 0.00 N ATOM 453 NH2 ARG A 28 -18.419 4.151 -0.058 1.00 0.00 N ATOM 0 H ARG A 28 -12.671 1.343 -0.429 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.555 2.313 2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -13.060 3.533 -0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -14.678 2.861 0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.963 3.936 2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.437 4.756 2.055 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -15.302 6.231 1.430 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -14.350 5.837 0.013 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.195 4.811 -0.931 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.753 5.040 2.571 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -18.414 4.450 2.450 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -18.319 4.067 -1.070 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -19.300 3.900 0.390 1.00 0.00 H new ATOM 467 N THR A 29 -15.423 0.779 1.596 1.00 0.00 N ATOM 468 CA THR A 29 -16.611 0.178 2.175 1.00 0.00 C ATOM 469 C THR A 29 -16.298 -1.071 3.011 1.00 0.00 C ATOM 470 O THR A 29 -17.153 -1.520 3.775 1.00 0.00 O ATOM 471 CB THR A 29 -17.567 -0.137 1.013 1.00 0.00 C ATOM 472 OG1 THR A 29 -17.511 0.933 0.085 1.00 0.00 O ATOM 473 CG2 THR A 29 -19.018 -0.298 1.475 1.00 0.00 C ATOM 0 H THR A 29 -15.399 0.706 0.579 1.00 0.00 H new ATOM 0 HA THR A 29 -17.071 0.873 2.877 1.00 0.00 H new ATOM 0 HB THR A 29 -17.251 -1.081 0.568 1.00 0.00 H new ATOM 0 HG1 THR A 29 -18.349 1.441 0.120 1.00 0.00 H new ATOM 0 HG21 THR A 29 -19.651 -0.519 0.616 1.00 0.00 H new ATOM 0 HG22 THR A 29 -19.083 -1.115 2.193 1.00 0.00 H new ATOM 0 HG23 THR A 29 -19.355 0.626 1.945 1.00 0.00 H new ATOM 481 N HIS A 30 -15.117 -1.680 2.861 1.00 0.00 N ATOM 482 CA HIS A 30 -14.703 -2.864 3.577 1.00 0.00 C ATOM 483 C HIS A 30 -13.326 -2.583 4.167 1.00 0.00 C ATOM 484 O HIS A 30 -12.333 -3.188 3.772 1.00 0.00 O ATOM 485 CB HIS A 30 -14.658 -4.031 2.597 1.00 0.00 C ATOM 486 CG HIS A 30 -15.958 -4.348 1.896 1.00 0.00 C ATOM 487 ND1 HIS A 30 -17.196 -3.928 2.362 1.00 0.00 N ATOM 488 CD2 HIS A 30 -16.227 -5.040 0.739 1.00 0.00 C ATOM 489 CE1 HIS A 30 -18.122 -4.358 1.490 1.00 0.00 C ATOM 490 NE2 HIS A 30 -17.593 -5.041 0.474 1.00 0.00 N ATOM 0 H HIS A 30 -14.407 -1.340 2.212 1.00 0.00 H new ATOM 0 HA HIS A 30 -15.394 -3.119 4.380 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -13.902 -3.818 1.842 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -14.330 -4.921 3.135 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -17.370 -3.391 3.211 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -15.481 -5.517 0.121 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -19.180 -4.171 1.599 1.00 0.00 H new ATOM 498 N ARG A 31 -13.285 -1.651 5.120 1.00 0.00 N ATOM 499 CA ARG A 31 -12.072 -1.201 5.780 1.00 0.00 C ATOM 500 C ARG A 31 -11.085 -2.327 6.088 1.00 0.00 C ATOM 501 O ARG A 31 -9.885 -2.199 5.831 1.00 0.00 O ATOM 502 CB ARG A 31 -12.467 -0.479 7.079 1.00 0.00 C ATOM 503 CG ARG A 31 -12.433 1.039 6.877 1.00 0.00 C ATOM 504 CD ARG A 31 -11.057 1.625 7.235 1.00 0.00 C ATOM 505 NE ARG A 31 -9.960 0.790 6.725 1.00 0.00 N ATOM 506 CZ ARG A 31 -8.657 1.078 6.732 1.00 0.00 C ATOM 507 NH1 ARG A 31 -8.219 2.251 7.200 1.00 0.00 N ATOM 508 NH2 ARG A 31 -7.814 0.152 6.266 1.00 0.00 N ATOM 0 H ARG A 31 -14.123 -1.178 5.460 1.00 0.00 H new ATOM 0 HA ARG A 31 -11.554 -0.532 5.093 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -13.466 -0.789 7.386 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -11.785 -0.761 7.881 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -12.671 1.274 5.840 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -13.200 1.506 7.494 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.971 2.630 6.822 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.971 1.717 8.318 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.224 -0.109 6.321 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.883 2.938 7.557 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.220 2.459 7.200 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.174 -0.738 5.921 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.811 0.335 6.255 1.00 0.00 H new ATOM 522 N GLU A 32 -11.600 -3.425 6.635 1.00 0.00 N ATOM 523 CA GLU A 32 -10.827 -4.576 7.064 1.00 0.00 C ATOM 524 C GLU A 32 -10.456 -5.490 5.890 1.00 0.00 C ATOM 525 O GLU A 32 -10.639 -6.703 5.966 1.00 0.00 O ATOM 526 CB GLU A 32 -11.646 -5.316 8.125 1.00 0.00 C ATOM 527 CG GLU A 32 -11.930 -4.406 9.325 1.00 0.00 C ATOM 528 CD GLU A 32 -12.648 -5.164 10.436 1.00 0.00 C ATOM 529 OE1 GLU A 32 -13.895 -5.224 10.366 1.00 0.00 O ATOM 530 OE2 GLU A 32 -11.937 -5.676 11.327 1.00 0.00 O ATOM 0 H GLU A 32 -12.601 -3.537 6.795 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.878 -4.247 7.487 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.586 -5.658 7.692 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.105 -6.203 8.455 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.993 -3.999 9.706 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.539 -3.560 9.007 1.00 0.00 H new ATOM 537 N TYR A 33 -9.919 -4.915 4.814 1.00 0.00 N ATOM 538 CA TYR A 33 -9.483 -5.657 3.643 1.00 0.00 C ATOM 539 C TYR A 33 -8.487 -4.829 2.833 1.00 0.00 C ATOM 540 O TYR A 33 -8.875 -3.943 2.070 1.00 0.00 O ATOM 541 CB TYR A 33 -10.688 -6.053 2.778 1.00 0.00 C ATOM 542 CG TYR A 33 -10.298 -6.635 1.429 1.00 0.00 C ATOM 543 CD1 TYR A 33 -9.401 -7.719 1.356 1.00 0.00 C ATOM 544 CD2 TYR A 33 -10.658 -5.955 0.251 1.00 0.00 C ATOM 545 CE1 TYR A 33 -8.828 -8.081 0.124 1.00 0.00 C ATOM 546 CE2 TYR A 33 -10.104 -6.335 -0.983 1.00 0.00 C ATOM 547 CZ TYR A 33 -9.169 -7.378 -1.043 1.00 0.00 C ATOM 548 OH TYR A 33 -8.544 -7.644 -2.227 1.00 0.00 O ATOM 0 H TYR A 33 -9.775 -3.908 4.735 1.00 0.00 H new ATOM 0 HA TYR A 33 -8.986 -6.569 3.973 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -11.290 -6.782 3.319 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -11.316 -5.176 2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -9.153 -8.274 2.249 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -11.363 -5.138 0.295 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -8.125 -8.900 0.075 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.399 -5.823 -1.887 1.00 0.00 H new ATOM 0 HH TYR A 33 -8.334 -6.802 -2.683 1.00 0.00 H new ATOM 558 N ILE A 34 -7.196 -5.127 2.996 1.00 0.00 N ATOM 559 CA ILE A 34 -6.140 -4.507 2.213 1.00 0.00 C ATOM 560 C ILE A 34 -6.133 -5.243 0.871 1.00 0.00 C ATOM 561 O ILE A 34 -6.008 -6.465 0.844 1.00 0.00 O ATOM 562 CB ILE A 34 -4.782 -4.620 2.931 1.00 0.00 C ATOM 563 CG1 ILE A 34 -4.832 -4.148 4.398 1.00 0.00 C ATOM 564 CG2 ILE A 34 -3.732 -3.815 2.152 1.00 0.00 C ATOM 565 CD1 ILE A 34 -5.427 -2.753 4.612 1.00 0.00 C ATOM 0 H ILE A 34 -6.859 -5.807 3.678 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.314 -3.440 2.074 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.513 -5.676 2.957 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.414 -4.867 4.975 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.820 -4.160 4.802 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.768 -3.891 2.655 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.646 -4.212 1.141 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.036 -2.769 2.106 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.418 -2.513 5.675 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.834 -2.017 4.069 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.453 -2.735 4.245 1.00 0.00 H new ATOM 577 N SER A 35 -6.300 -4.511 -0.230 1.00 0.00 N ATOM 578 CA SER A 35 -6.365 -5.058 -1.577 1.00 0.00 C ATOM 579 C SER A 35 -5.041 -4.880 -2.319 1.00 0.00 C ATOM 580 O SER A 35 -4.726 -5.680 -3.197 1.00 0.00 O ATOM 581 CB SER A 35 -7.512 -4.377 -2.328 1.00 0.00 C ATOM 582 OG SER A 35 -7.943 -5.158 -3.431 1.00 0.00 O ATOM 0 H SER A 35 -6.396 -3.496 -0.205 1.00 0.00 H new ATOM 0 HA SER A 35 -6.550 -6.131 -1.519 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.348 -4.213 -1.648 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.189 -3.397 -2.678 1.00 0.00 H new ATOM 0 HG SER A 35 -8.172 -4.569 -4.180 1.00 0.00 H new ATOM 588 N GLU A 36 -4.256 -3.849 -1.993 1.00 0.00 N ATOM 589 CA GLU A 36 -2.977 -3.607 -2.651 1.00 0.00 C ATOM 590 C GLU A 36 -2.096 -2.789 -1.711 1.00 0.00 C ATOM 591 O GLU A 36 -2.586 -2.259 -0.720 1.00 0.00 O ATOM 592 CB GLU A 36 -3.247 -2.899 -3.998 1.00 0.00 C ATOM 593 CG GLU A 36 -2.016 -2.381 -4.762 1.00 0.00 C ATOM 594 CD GLU A 36 -2.419 -1.538 -5.967 1.00 0.00 C ATOM 595 OE1 GLU A 36 -3.004 -2.123 -6.903 1.00 0.00 O ATOM 596 OE2 GLU A 36 -2.134 -0.320 -5.920 1.00 0.00 O ATOM 0 H GLU A 36 -4.490 -3.167 -1.272 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.446 -4.534 -2.870 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.783 -3.592 -4.646 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.913 -2.056 -3.813 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.395 -1.786 -4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.411 -3.225 -5.093 1.00 0.00 H new ATOM 603 N ARG A 37 -0.797 -2.714 -1.991 1.00 0.00 N ATOM 604 CA ARG A 37 0.152 -1.887 -1.267 1.00 0.00 C ATOM 605 C ARG A 37 1.130 -1.291 -2.266 1.00 0.00 C ATOM 606 O ARG A 37 1.297 -1.844 -3.354 1.00 0.00 O ATOM 607 CB ARG A 37 0.884 -2.721 -0.217 1.00 0.00 C ATOM 608 CG ARG A 37 0.220 -2.627 1.152 1.00 0.00 C ATOM 609 CD ARG A 37 -0.002 -3.976 1.844 1.00 0.00 C ATOM 610 NE ARG A 37 1.224 -4.778 1.899 1.00 0.00 N ATOM 611 CZ ARG A 37 1.713 -5.428 2.967 1.00 0.00 C ATOM 612 NH1 ARG A 37 1.177 -5.339 4.187 1.00 0.00 N ATOM 613 NH2 ARG A 37 2.799 -6.182 2.840 1.00 0.00 N ATOM 0 H ARG A 37 -0.368 -3.244 -2.750 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.369 -1.084 -0.746 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.911 -3.763 -0.536 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.918 -2.384 -0.142 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.834 -1.999 1.797 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.742 -2.127 1.042 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.370 -3.807 2.856 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.775 -4.532 1.313 1.00 0.00 H new ATOM 0 HE ARG A 37 1.762 -4.850 1.035 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.355 -4.755 4.342 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.589 -5.855 4.964 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.259 -6.266 1.933 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.173 -6.677 3.649 1.00 0.00 H new ATOM 627 N GLY A 38 1.766 -0.169 -1.912 1.00 0.00 N ATOM 628 CA GLY A 38 2.681 0.445 -2.869 1.00 0.00 C ATOM 629 C GLY A 38 3.452 1.654 -2.362 1.00 0.00 C ATOM 630 O GLY A 38 3.447 1.954 -1.172 1.00 0.00 O ATOM 0 H GLY A 38 1.671 0.310 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.397 -0.309 -3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.111 0.743 -3.749 1.00 0.00 H new ATOM 634 N CYS A 39 4.118 2.325 -3.306 1.00 0.00 N ATOM 635 CA CYS A 39 5.028 3.451 -3.125 1.00 0.00 C ATOM 636 C CYS A 39 4.332 4.818 -3.179 1.00 0.00 C ATOM 637 O CYS A 39 3.338 4.972 -3.881 1.00 0.00 O ATOM 638 CB CYS A 39 6.062 3.358 -4.247 1.00 0.00 C ATOM 639 SG CYS A 39 7.159 4.776 -4.397 1.00 0.00 S ATOM 0 H CYS A 39 4.025 2.073 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 39 5.473 3.387 -2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.667 2.466 -4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.537 3.223 -5.193 1.00 0.00 H new ATOM 644 N GLY A 40 4.879 5.795 -2.439 1.00 0.00 N ATOM 645 CA GLY A 40 4.448 7.181 -2.279 1.00 0.00 C ATOM 646 C GLY A 40 2.990 7.457 -2.652 1.00 0.00 C ATOM 647 O GLY A 40 2.677 8.008 -3.704 1.00 0.00 O ATOM 0 H GLY A 40 5.716 5.609 -1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.603 7.475 -1.241 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.089 7.817 -2.890 1.00 0.00 H new ATOM 651 N CYS A 41 2.126 7.074 -1.711 1.00 0.00 N ATOM 652 CA CYS A 41 0.675 7.178 -1.658 1.00 0.00 C ATOM 653 C CYS A 41 -0.007 8.099 -2.675 1.00 0.00 C ATOM 654 O CYS A 41 -0.151 9.294 -2.418 1.00 0.00 O ATOM 655 CB CYS A 41 0.346 7.655 -0.250 1.00 0.00 C ATOM 656 SG CYS A 41 -1.398 7.574 0.186 1.00 0.00 S ATOM 0 H CYS A 41 2.477 6.628 -0.863 1.00 0.00 H new ATOM 0 HA CYS A 41 0.284 6.195 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.913 7.056 0.463 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.686 8.685 -0.142 1.00 0.00 H new ATOM 661 N PRO A 42 -0.478 7.556 -3.808 1.00 0.00 N ATOM 662 CA PRO A 42 -1.260 8.307 -4.764 1.00 0.00 C ATOM 663 C PRO A 42 -2.731 8.279 -4.349 1.00 0.00 C ATOM 664 O PRO A 42 -3.147 7.513 -3.474 1.00 0.00 O ATOM 665 CB PRO A 42 -1.059 7.603 -6.103 1.00 0.00 C ATOM 666 CG PRO A 42 -0.876 6.140 -5.692 1.00 0.00 C ATOM 667 CD PRO A 42 -0.231 6.212 -4.304 1.00 0.00 C ATOM 0 HA PRO A 42 -0.957 9.352 -4.822 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.917 7.734 -6.762 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.188 7.986 -6.635 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.830 5.614 -5.660 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.241 5.605 -6.398 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.662 5.466 -3.636 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.838 6.009 -4.361 1.00 0.00 H new ATOM 675 N THR A 43 -3.524 9.118 -5.009 1.00 0.00 N ATOM 676 CA THR A 43 -4.954 9.213 -4.787 1.00 0.00 C ATOM 677 C THR A 43 -5.637 7.919 -5.243 1.00 0.00 C ATOM 678 O THR A 43 -5.144 7.232 -6.139 1.00 0.00 O ATOM 679 CB THR A 43 -5.490 10.415 -5.583 1.00 0.00 C ATOM 680 OG1 THR A 43 -4.479 11.402 -5.693 1.00 0.00 O ATOM 681 CG2 THR A 43 -6.717 11.033 -4.905 1.00 0.00 C ATOM 0 H THR A 43 -3.180 9.759 -5.724 1.00 0.00 H new ATOM 0 HA THR A 43 -5.164 9.354 -3.727 1.00 0.00 H new ATOM 0 HB THR A 43 -5.782 10.059 -6.571 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.822 12.166 -6.202 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.070 11.880 -5.494 1.00 0.00 H new ATOM 0 HG22 THR A 43 -7.508 10.286 -4.833 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.447 11.373 -3.905 1.00 0.00 H new ATOM 689 N ALA A 44 -6.789 7.604 -4.652 1.00 0.00 N ATOM 690 CA ALA A 44 -7.600 6.446 -4.986 1.00 0.00 C ATOM 691 C ALA A 44 -9.060 6.840 -4.771 1.00 0.00 C ATOM 692 O ALA A 44 -9.335 7.768 -4.007 1.00 0.00 O ATOM 693 CB ALA A 44 -7.189 5.258 -4.114 1.00 0.00 C ATOM 0 H ALA A 44 -7.192 8.169 -3.904 1.00 0.00 H new ATOM 0 HA ALA A 44 -7.458 6.139 -6.022 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.800 4.392 -4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.139 5.025 -4.288 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.335 5.510 -3.064 1.00 0.00 H new ATOM 699 N MET A 45 -9.980 6.182 -5.480 1.00 0.00 N ATOM 700 CA MET A 45 -11.399 6.448 -5.447 1.00 0.00 C ATOM 701 C MET A 45 -12.165 5.137 -5.276 1.00 0.00 C ATOM 702 O MET A 45 -11.635 4.058 -5.557 1.00 0.00 O ATOM 703 CB MET A 45 -11.774 7.119 -6.769 1.00 0.00 C ATOM 704 CG MET A 45 -11.257 8.560 -6.844 1.00 0.00 C ATOM 705 SD MET A 45 -11.758 9.455 -8.335 1.00 0.00 S ATOM 706 CE MET A 45 -10.947 11.039 -8.025 1.00 0.00 C ATOM 0 H MET A 45 -9.735 5.422 -6.114 1.00 0.00 H new ATOM 0 HA MET A 45 -11.654 7.099 -4.611 1.00 0.00 H new ATOM 0 HB2 MET A 45 -11.364 6.542 -7.598 1.00 0.00 H new ATOM 0 HB3 MET A 45 -12.858 7.116 -6.884 1.00 0.00 H new ATOM 0 HG2 MET A 45 -11.611 9.107 -5.970 1.00 0.00 H new ATOM 0 HG3 MET A 45 -10.168 8.546 -6.791 1.00 0.00 H new ATOM 0 HE1 MET A 45 -11.151 11.720 -8.851 1.00 0.00 H new ATOM 0 HE2 MET A 45 -11.329 11.468 -7.099 1.00 0.00 H new ATOM 0 HE3 MET A 45 -9.871 10.886 -7.938 1.00 0.00 H new ATOM 716 N TRP A 46 -13.422 5.258 -4.833 1.00 0.00 N ATOM 717 CA TRP A 46 -14.323 4.141 -4.601 1.00 0.00 C ATOM 718 C TRP A 46 -14.282 3.199 -5.817 1.00 0.00 C ATOM 719 O TRP A 46 -14.334 3.688 -6.945 1.00 0.00 O ATOM 720 CB TRP A 46 -15.733 4.689 -4.350 1.00 0.00 C ATOM 721 CG TRP A 46 -16.702 3.739 -3.722 1.00 0.00 C ATOM 722 CD1 TRP A 46 -16.510 3.011 -2.602 1.00 0.00 C ATOM 723 CD2 TRP A 46 -18.038 3.413 -4.176 1.00 0.00 C ATOM 724 NE1 TRP A 46 -17.593 2.183 -2.390 1.00 0.00 N ATOM 725 CE2 TRP A 46 -18.584 2.411 -3.325 1.00 0.00 C ATOM 726 CE3 TRP A 46 -18.837 3.878 -5.232 1.00 0.00 C ATOM 727 CZ2 TRP A 46 -19.865 1.879 -3.529 1.00 0.00 C ATOM 728 CZ3 TRP A 46 -20.127 3.358 -5.448 1.00 0.00 C ATOM 729 CH2 TRP A 46 -20.639 2.357 -4.601 1.00 0.00 C ATOM 0 H TRP A 46 -13.844 6.162 -4.623 1.00 0.00 H new ATOM 0 HA TRP A 46 -14.019 3.569 -3.725 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -15.651 5.569 -3.712 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -16.147 5.023 -5.302 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -15.639 3.068 -1.967 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -17.654 1.493 -1.641 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -18.456 4.646 -5.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -20.251 1.113 -2.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -20.726 3.728 -6.267 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -21.627 1.956 -4.775 1.00 0.00 H new ATOM 740 N PRO A 47 -14.179 1.871 -5.640 1.00 0.00 N ATOM 741 CA PRO A 47 -14.273 1.124 -4.392 1.00 0.00 C ATOM 742 C PRO A 47 -13.078 1.281 -3.446 1.00 0.00 C ATOM 743 O PRO A 47 -13.218 1.018 -2.251 1.00 0.00 O ATOM 744 CB PRO A 47 -14.427 -0.338 -4.820 1.00 0.00 C ATOM 745 CG PRO A 47 -13.656 -0.395 -6.137 1.00 0.00 C ATOM 746 CD PRO A 47 -13.996 0.959 -6.758 1.00 0.00 C ATOM 0 HA PRO A 47 -15.110 1.507 -3.808 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -14.011 -1.021 -4.079 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -15.474 -0.611 -4.953 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.584 -0.514 -5.978 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.980 -1.225 -6.765 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -13.196 1.300 -7.415 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -14.900 0.896 -7.364 1.00 0.00 H new ATOM 754 N TYR A 48 -11.922 1.728 -3.938 1.00 0.00 N ATOM 755 CA TYR A 48 -10.709 1.776 -3.136 1.00 0.00 C ATOM 756 C TYR A 48 -10.458 3.103 -2.440 1.00 0.00 C ATOM 757 O TYR A 48 -11.025 4.143 -2.768 1.00 0.00 O ATOM 758 CB TYR A 48 -9.493 1.493 -4.034 1.00 0.00 C ATOM 759 CG TYR A 48 -9.380 0.068 -4.547 1.00 0.00 C ATOM 760 CD1 TYR A 48 -9.521 -1.018 -3.663 1.00 0.00 C ATOM 761 CD2 TYR A 48 -9.004 -0.175 -5.883 1.00 0.00 C ATOM 762 CE1 TYR A 48 -9.345 -2.330 -4.123 1.00 0.00 C ATOM 763 CE2 TYR A 48 -8.741 -1.488 -6.317 1.00 0.00 C ATOM 764 CZ TYR A 48 -8.885 -2.565 -5.427 1.00 0.00 C ATOM 765 OH TYR A 48 -8.511 -3.821 -5.797 1.00 0.00 O ATOM 0 H TYR A 48 -11.805 2.063 -4.894 1.00 0.00 H new ATOM 0 HA TYR A 48 -10.849 1.024 -2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.530 2.167 -4.890 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -8.587 1.734 -3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -9.766 -0.840 -2.626 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -8.917 0.649 -6.576 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -9.564 -3.163 -3.471 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -8.428 -1.667 -7.335 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.218 -3.813 -6.732 1.00 0.00 H new ATOM 775 N GLN A 49 -9.558 3.032 -1.462 1.00 0.00 N ATOM 776 CA GLN A 49 -8.948 4.190 -0.855 1.00 0.00 C ATOM 777 C GLN A 49 -7.570 3.761 -0.364 1.00 0.00 C ATOM 778 O GLN A 49 -7.346 2.594 -0.042 1.00 0.00 O ATOM 779 CB GLN A 49 -9.804 4.794 0.263 1.00 0.00 C ATOM 780 CG GLN A 49 -9.365 6.217 0.649 1.00 0.00 C ATOM 781 CD GLN A 49 -9.075 7.077 -0.577 1.00 0.00 C ATOM 782 OE1 GLN A 49 -7.916 7.338 -0.880 1.00 0.00 O ATOM 783 NE2 GLN A 49 -10.099 7.421 -1.348 1.00 0.00 N ATOM 0 H GLN A 49 -9.233 2.148 -1.069 1.00 0.00 H new ATOM 0 HA GLN A 49 -8.858 4.991 -1.588 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.846 4.814 -0.055 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.751 4.152 1.142 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.146 6.688 1.246 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.474 6.165 1.274 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -11.051 7.188 -1.065 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.934 7.918 -2.223 1.00 0.00 H new ATOM 792 N THR A 50 -6.647 4.714 -0.362 1.00 0.00 N ATOM 793 CA THR A 50 -5.261 4.547 0.038 1.00 0.00 C ATOM 794 C THR A 50 -5.000 5.242 1.370 1.00 0.00 C ATOM 795 O THR A 50 -5.213 6.447 1.486 1.00 0.00 O ATOM 796 CB THR A 50 -4.329 5.130 -1.044 1.00 0.00 C ATOM 797 OG1 THR A 50 -4.953 6.179 -1.762 1.00 0.00 O ATOM 798 CG2 THR A 50 -3.930 4.041 -2.036 1.00 0.00 C ATOM 0 H THR A 50 -6.857 5.669 -0.654 1.00 0.00 H new ATOM 0 HA THR A 50 -5.060 3.482 0.154 1.00 0.00 H new ATOM 0 HB THR A 50 -3.450 5.523 -0.533 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.294 6.616 -2.341 1.00 0.00 H new ATOM 0 HG21 THR A 50 -3.272 4.464 -2.795 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.409 3.242 -1.509 1.00 0.00 H new ATOM 0 HG23 THR A 50 -4.823 3.639 -2.513 1.00 0.00 H new ATOM 806 N GLU A 51 -4.542 4.490 2.377 1.00 0.00 N ATOM 807 CA GLU A 51 -4.068 5.083 3.619 1.00 0.00 C ATOM 808 C GLU A 51 -2.548 5.072 3.466 1.00 0.00 C ATOM 809 O GLU A 51 -1.943 4.034 3.185 1.00 0.00 O ATOM 810 CB GLU A 51 -4.598 4.399 4.886 1.00 0.00 C ATOM 811 CG GLU A 51 -4.277 2.914 4.935 1.00 0.00 C ATOM 812 CD GLU A 51 -5.027 2.165 6.030 1.00 0.00 C ATOM 813 OE1 GLU A 51 -5.481 2.830 6.986 1.00 0.00 O ATOM 814 OE2 GLU A 51 -5.148 0.928 5.889 1.00 0.00 O ATOM 0 H GLU A 51 -4.492 3.472 2.350 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.448 6.093 3.769 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.171 4.887 5.762 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.678 4.534 4.941 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.517 2.467 3.970 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.205 2.787 5.088 1.00 0.00 H new ATOM 821 N CYS A 52 -1.958 6.260 3.539 1.00 0.00 N ATOM 822 CA CYS A 52 -0.545 6.475 3.315 1.00 0.00 C ATOM 823 C CYS A 52 0.277 6.118 4.549 1.00 0.00 C ATOM 824 O CYS A 52 -0.259 5.999 5.649 1.00 0.00 O ATOM 825 CB CYS A 52 -0.310 7.957 3.018 1.00 0.00 C ATOM 826 SG CYS A 52 -1.426 8.796 1.863 1.00 0.00 S ATOM 0 H CYS A 52 -2.466 7.116 3.761 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.238 5.841 2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -0.348 8.495 3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 52 0.704 8.061 2.633 1.00 0.00 H new ATOM 831 N CYS A 53 1.591 5.984 4.367 1.00 0.00 N ATOM 832 CA CYS A 53 2.545 5.741 5.437 1.00 0.00 C ATOM 833 C CYS A 53 3.944 6.119 4.954 1.00 0.00 C ATOM 834 O CYS A 53 4.122 6.550 3.814 1.00 0.00 O ATOM 835 CB CYS A 53 2.522 4.273 5.859 1.00 0.00 C ATOM 836 SG CYS A 53 3.279 3.196 4.630 1.00 0.00 S ATOM 0 H CYS A 53 2.027 6.044 3.447 1.00 0.00 H new ATOM 0 HA CYS A 53 2.273 6.349 6.300 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.046 4.162 6.808 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.491 3.961 6.026 1.00 0.00 H new ATOM 841 N LYS A 54 4.936 5.946 5.826 1.00 0.00 N ATOM 842 CA LYS A 54 6.336 6.177 5.600 1.00 0.00 C ATOM 843 C LYS A 54 7.087 5.142 6.440 1.00 0.00 C ATOM 844 O LYS A 54 6.495 4.548 7.342 1.00 0.00 O ATOM 845 CB LYS A 54 6.682 7.605 6.026 1.00 0.00 C ATOM 846 CG LYS A 54 6.027 8.043 7.344 1.00 0.00 C ATOM 847 CD LYS A 54 6.581 9.408 7.773 1.00 0.00 C ATOM 848 CE LYS A 54 5.880 9.939 9.030 1.00 0.00 C ATOM 849 NZ LYS A 54 6.097 9.065 10.197 1.00 0.00 N ATOM 0 H LYS A 54 4.754 5.616 6.774 1.00 0.00 H new ATOM 0 HA LYS A 54 6.610 6.074 4.550 1.00 0.00 H new ATOM 0 HB2 LYS A 54 7.764 7.691 6.125 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.378 8.292 5.236 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.946 8.102 7.221 1.00 0.00 H new ATOM 0 HG3 LYS A 54 6.220 7.302 8.120 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.651 9.323 7.962 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.457 10.122 6.959 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.248 10.940 9.254 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.811 10.028 8.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.693 9.511 11.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.634 8.148 10.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 7.117 8.918 10.336 1.00 0.00 H new ATOM 863 N GLY A 55 8.376 4.951 6.163 1.00 0.00 N ATOM 864 CA GLY A 55 9.221 4.009 6.878 1.00 0.00 C ATOM 865 C GLY A 55 9.321 2.685 6.136 1.00 0.00 C ATOM 866 O GLY A 55 8.365 2.181 5.534 1.00 0.00 O ATOM 0 H GLY A 55 8.865 5.456 5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 55 10.217 4.434 7.005 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.817 3.840 7.876 1.00 0.00 H new ATOM 870 N ASP A 56 10.529 2.127 6.169 1.00 0.00 N ATOM 871 CA ASP A 56 10.814 0.912 5.451 1.00 0.00 C ATOM 872 C ASP A 56 9.941 -0.183 6.013 1.00 0.00 C ATOM 873 O ASP A 56 9.633 -0.227 7.202 1.00 0.00 O ATOM 874 CB ASP A 56 12.276 0.544 5.511 1.00 0.00 C ATOM 875 CG ASP A 56 13.133 1.560 4.769 1.00 0.00 C ATOM 876 OD1 ASP A 56 13.243 1.414 3.530 1.00 0.00 O ATOM 877 OD2 ASP A 56 13.596 2.514 5.429 1.00 0.00 O ATOM 0 H ASP A 56 11.320 2.507 6.690 1.00 0.00 H new ATOM 0 HA ASP A 56 10.591 1.058 4.394 1.00 0.00 H new ATOM 0 HB2 ASP A 56 12.596 0.486 6.551 1.00 0.00 H new ATOM 0 HB3 ASP A 56 12.422 -0.445 5.077 1.00 0.00 H new ATOM 882 N ARG A 57 9.550 -1.041 5.089 1.00 0.00 N ATOM 883 CA ARG A 57 8.580 -2.106 5.263 1.00 0.00 C ATOM 884 C ARG A 57 7.391 -1.664 6.138 1.00 0.00 C ATOM 885 O ARG A 57 6.895 -2.480 6.912 1.00 0.00 O ATOM 886 CB ARG A 57 9.268 -3.388 5.771 1.00 0.00 C ATOM 887 CG ARG A 57 10.005 -3.247 7.109 1.00 0.00 C ATOM 888 CD ARG A 57 10.488 -4.617 7.593 1.00 0.00 C ATOM 889 NE ARG A 57 11.225 -4.494 8.857 1.00 0.00 N ATOM 890 CZ ARG A 57 11.766 -5.521 9.526 1.00 0.00 C ATOM 891 NH1 ARG A 57 11.661 -6.767 9.051 1.00 0.00 N ATOM 892 NH2 ARG A 57 12.413 -5.293 10.673 1.00 0.00 N ATOM 0 H ARG A 57 9.924 -1.011 4.140 1.00 0.00 H new ATOM 0 HA ARG A 57 8.150 -2.342 4.290 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.516 -4.170 5.870 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.979 -3.723 5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 57 10.854 -2.573 6.996 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.343 -2.803 7.852 1.00 0.00 H new ATOM 0 HD2 ARG A 57 9.635 -5.282 7.728 1.00 0.00 H new ATOM 0 HD3 ARG A 57 11.128 -5.070 6.836 1.00 0.00 H new ATOM 0 HE ARG A 57 11.333 -3.561 9.254 1.00 0.00 H new ATOM 0 HH11 ARG A 57 11.167 -6.939 8.175 1.00 0.00 H new ATOM 0 HH12 ARG A 57 12.075 -7.545 9.564 1.00 0.00 H new ATOM 0 HH21 ARG A 57 12.492 -4.342 11.034 1.00 0.00 H new ATOM 0 HH22 ARG A 57 12.827 -6.070 11.188 1.00 0.00 H new ATOM 906 N CYS A 58 6.904 -0.408 6.020 1.00 0.00 N ATOM 907 CA CYS A 58 5.715 0.030 6.771 1.00 0.00 C ATOM 908 C CYS A 58 4.603 -1.011 6.601 1.00 0.00 C ATOM 909 O CYS A 58 3.963 -1.455 7.553 1.00 0.00 O ATOM 910 CB CYS A 58 5.205 1.405 6.288 1.00 0.00 C ATOM 911 SG CYS A 58 3.492 1.422 5.662 1.00 0.00 S ATOM 0 H CYS A 58 7.312 0.308 5.420 1.00 0.00 H new ATOM 0 HA CYS A 58 5.994 0.127 7.820 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.280 2.113 7.113 1.00 0.00 H new ATOM 0 HB3 CYS A 58 5.867 1.763 5.499 1.00 0.00 H new ATOM 916 N ASN A 59 4.388 -1.394 5.343 1.00 0.00 N ATOM 917 CA ASN A 59 3.403 -2.361 4.924 1.00 0.00 C ATOM 918 C ASN A 59 4.113 -3.706 4.932 1.00 0.00 C ATOM 919 O ASN A 59 4.461 -4.232 3.887 1.00 0.00 O ATOM 920 CB ASN A 59 2.803 -1.950 3.566 1.00 0.00 C ATOM 921 CG ASN A 59 3.783 -1.409 2.519 1.00 0.00 C ATOM 922 OD1 ASN A 59 4.958 -1.771 2.488 1.00 0.00 O ATOM 923 ND2 ASN A 59 3.320 -0.487 1.668 1.00 0.00 N ATOM 0 H ASN A 59 4.925 -1.016 4.562 1.00 0.00 H new ATOM 0 HA ASN A 59 2.541 -2.421 5.588 1.00 0.00 H new ATOM 0 HB2 ASN A 59 2.295 -2.816 3.142 1.00 0.00 H new ATOM 0 HB3 ASN A 59 2.042 -1.190 3.745 1.00 0.00 H new ATOM 0 HD21 ASN A 59 3.945 -0.071 0.977 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.342 -0.200 1.710 1.00 0.00 H new ATOM 930 N LYS A 60 4.378 -4.197 6.142 1.00 0.00 N ATOM 931 CA LYS A 60 5.084 -5.444 6.404 1.00 0.00 C ATOM 932 C LYS A 60 4.363 -6.682 5.851 1.00 0.00 C ATOM 933 O LYS A 60 5.023 -7.745 5.799 1.00 0.00 O ATOM 934 CB LYS A 60 5.334 -5.577 7.917 1.00 0.00 C ATOM 935 CG LYS A 60 4.124 -6.022 8.756 1.00 0.00 C ATOM 936 CD LYS A 60 2.929 -5.061 8.674 1.00 0.00 C ATOM 937 CE LYS A 60 1.826 -5.447 9.666 1.00 0.00 C ATOM 938 NZ LYS A 60 1.269 -6.781 9.375 1.00 0.00 N ATOM 939 OXT LYS A 60 3.159 -6.593 5.511 1.00 0.00 O ATOM 0 H LYS A 60 4.095 -3.717 6.996 1.00 0.00 H new ATOM 0 HA LYS A 60 6.034 -5.400 5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 60 6.143 -6.291 8.072 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.681 -4.616 8.295 1.00 0.00 H new ATOM 0 HG2 LYS A 60 3.807 -7.011 8.424 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.431 -6.118 9.797 1.00 0.00 H new ATOM 0 HD2 LYS A 60 3.264 -4.044 8.879 1.00 0.00 H new ATOM 0 HD3 LYS A 60 2.526 -5.066 7.661 1.00 0.00 H new ATOM 0 HE2 LYS A 60 2.228 -5.434 10.679 1.00 0.00 H new ATOM 0 HE3 LYS A 60 1.029 -4.705 9.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 0.459 -6.963 10.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.955 -6.817 8.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 1.999 -7.504 9.533 1.00 0.00 H new TER 953 LYS A 60