USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 435 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 Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0226) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.252 X(o=-0.25,f=-0.043) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.339 USER MOD Single : A 46 SER OG : rot -33:sc= 0.717 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -1.07 K(o=-1.1,f=-2.3) USER MOD Single : A 56 THR OG1 : rot 180:sc= -3.05! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -3! C(o=-3!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -12.076 4.469 -1.044 1.00 0.00 N ATOM 19 CA LYS A 2 -12.216 3.262 -0.246 1.00 0.00 C ATOM 20 C LYS A 2 -11.249 2.197 -0.767 1.00 0.00 C ATOM 21 O LYS A 2 -11.155 1.974 -1.973 1.00 0.00 O ATOM 22 CB LYS A 2 -13.676 2.806 -0.218 1.00 0.00 C ATOM 23 CG LYS A 2 -14.093 2.215 -1.567 1.00 0.00 C ATOM 24 CD LYS A 2 -15.576 2.472 -1.843 1.00 0.00 C ATOM 25 CE LYS A 2 -16.084 1.579 -2.977 1.00 0.00 C ATOM 26 NZ LYS A 2 -17.220 0.751 -2.514 1.00 0.00 N ATOM 0 HA LYS A 2 -11.947 3.457 0.792 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.813 2.062 0.567 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.320 3.651 0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.490 2.653 -2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.899 1.143 -1.574 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.156 2.284 -0.939 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.725 3.519 -2.105 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.395 2.194 -3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.278 0.936 -3.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.553 0.151 -3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.912 0.150 -1.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -17.994 1.369 -2.198 1.00 0.00 H new ATOM 39 N CYS A 3 -10.554 1.567 0.169 1.00 0.00 N ATOM 40 CA CYS A 3 -9.598 0.530 -0.180 1.00 0.00 C ATOM 41 C CYS A 3 -9.850 -0.680 0.723 1.00 0.00 C ATOM 42 O CYS A 3 -10.752 -0.658 1.558 1.00 0.00 O ATOM 43 CB CYS A 3 -8.156 1.032 -0.073 1.00 0.00 C ATOM 44 SG CYS A 3 -7.484 1.769 -1.607 1.00 0.00 S ATOM 0 H CYS A 3 -10.634 1.755 1.168 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.736 0.239 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.103 1.774 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.518 0.200 0.224 1.00 0.00 H new ATOM 49 N LYS A 4 -9.036 -1.706 0.524 1.00 0.00 N ATOM 50 CA LYS A 4 -9.159 -2.922 1.309 1.00 0.00 C ATOM 51 C LYS A 4 -8.330 -2.784 2.588 1.00 0.00 C ATOM 52 O LYS A 4 -7.224 -2.247 2.560 1.00 0.00 O ATOM 53 CB LYS A 4 -8.790 -4.144 0.466 1.00 0.00 C ATOM 54 CG LYS A 4 -10.011 -4.683 -0.282 1.00 0.00 C ATOM 55 CD LYS A 4 -10.854 -5.584 0.623 1.00 0.00 C ATOM 56 CE LYS A 4 -12.036 -6.179 -0.144 1.00 0.00 C ATOM 57 NZ LYS A 4 -12.785 -7.127 0.712 1.00 0.00 N ATOM 0 H LYS A 4 -8.288 -1.720 -0.170 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.194 -3.075 1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.011 -3.876 -0.248 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.380 -4.923 1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.618 -3.852 -0.641 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.687 -5.243 -1.159 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.234 -6.387 1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.220 -5.010 1.474 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.698 -5.381 -0.479 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.677 -6.691 -1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.584 -7.522 0.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.154 -7.898 1.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.144 -6.628 1.551 1.00 0.00 H new ATOM 70 N LYS A 5 -8.897 -3.279 3.679 1.00 0.00 N ATOM 71 CA LYS A 5 -8.224 -3.218 4.965 1.00 0.00 C ATOM 72 C LYS A 5 -7.158 -4.313 5.031 1.00 0.00 C ATOM 73 O LYS A 5 -6.863 -4.958 4.026 1.00 0.00 O ATOM 74 CB LYS A 5 -9.242 -3.282 6.106 1.00 0.00 C ATOM 75 CG LYS A 5 -9.716 -1.881 6.497 1.00 0.00 C ATOM 76 CD LYS A 5 -10.559 -1.923 7.773 1.00 0.00 C ATOM 77 CE LYS A 5 -9.861 -1.184 8.916 1.00 0.00 C ATOM 78 NZ LYS A 5 -9.979 0.280 8.735 1.00 0.00 N ATOM 0 H LYS A 5 -9.815 -3.724 3.698 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.709 -2.264 5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -10.096 -3.887 5.802 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.795 -3.773 6.970 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.854 -1.231 6.648 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.301 -1.451 5.684 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -11.533 -1.472 7.585 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.738 -2.959 8.061 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.303 -1.475 9.869 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.809 -1.468 8.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.500 0.767 9.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.537 0.555 7.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.984 0.548 8.723 1.00 0.00 H new ATOM 91 N LEU A 6 -6.609 -4.490 6.224 1.00 0.00 N ATOM 92 CA LEU A 6 -5.582 -5.496 6.433 1.00 0.00 C ATOM 93 C LEU A 6 -6.029 -6.815 5.800 1.00 0.00 C ATOM 94 O LEU A 6 -5.395 -7.306 4.868 1.00 0.00 O ATOM 95 CB LEU A 6 -5.241 -5.612 7.920 1.00 0.00 C ATOM 96 CG LEU A 6 -4.116 -4.705 8.424 1.00 0.00 C ATOM 97 CD1 LEU A 6 -4.652 -3.320 8.792 1.00 0.00 C ATOM 98 CD2 LEU A 6 -3.365 -5.356 9.586 1.00 0.00 C ATOM 0 H LEU A 6 -6.856 -3.954 7.056 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.656 -5.203 5.939 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.141 -5.396 8.496 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.968 -6.646 8.130 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.399 -4.568 7.614 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.832 -2.695 9.147 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.105 -2.860 7.914 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.401 -3.417 9.578 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.571 -4.690 9.925 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.057 -5.543 10.407 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.931 -6.300 9.256 1.00 0.00 H new ATOM 108 N VAL A 7 -7.118 -7.350 6.331 1.00 0.00 N ATOM 109 CA VAL A 7 -7.658 -8.602 5.830 1.00 0.00 C ATOM 110 C VAL A 7 -8.571 -8.318 4.635 1.00 0.00 C ATOM 111 O VAL A 7 -9.418 -7.428 4.695 1.00 0.00 O ATOM 112 CB VAL A 7 -8.366 -9.356 6.957 1.00 0.00 C ATOM 113 CG1 VAL A 7 -9.003 -10.647 6.439 1.00 0.00 C ATOM 114 CG2 VAL A 7 -7.405 -9.644 8.112 1.00 0.00 C ATOM 0 H VAL A 7 -7.642 -6.939 7.104 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.855 -9.250 5.479 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.164 -8.718 7.336 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.499 -11.163 7.261 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.734 -10.408 5.667 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.230 -11.291 6.020 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.934 -10.181 8.900 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.575 -10.252 7.752 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.020 -8.704 8.508 1.00 0.00 H new ATOM 122 N PRO A 8 -8.361 -9.110 3.550 1.00 0.00 N ATOM 123 CA PRO A 8 -9.155 -8.952 2.344 1.00 0.00 C ATOM 124 C PRO A 8 -10.561 -9.525 2.534 1.00 0.00 C ATOM 125 O PRO A 8 -11.006 -10.361 1.749 1.00 0.00 O ATOM 126 CB PRO A 8 -8.366 -9.664 1.257 1.00 0.00 C ATOM 127 CG PRO A 8 -7.399 -10.587 1.981 1.00 0.00 C ATOM 128 CD PRO A 8 -7.367 -10.173 3.443 1.00 0.00 C ATOM 0 HA PRO A 8 -9.316 -7.907 2.081 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.028 -10.229 0.600 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.830 -8.950 0.632 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.718 -11.625 1.885 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.404 -10.517 1.542 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.611 -11.010 4.097 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.377 -9.820 3.733 1.00 0.00 H new ATOM 136 N LEU A 9 -11.222 -9.051 3.580 1.00 0.00 N ATOM 137 CA LEU A 9 -12.568 -9.506 3.883 1.00 0.00 C ATOM 138 C LEU A 9 -13.538 -8.328 3.767 1.00 0.00 C ATOM 139 O LEU A 9 -14.678 -8.498 3.338 1.00 0.00 O ATOM 140 CB LEU A 9 -12.605 -10.200 5.246 1.00 0.00 C ATOM 141 CG LEU A 9 -12.228 -11.683 5.254 1.00 0.00 C ATOM 142 CD1 LEU A 9 -11.959 -12.173 6.678 1.00 0.00 C ATOM 143 CD2 LEU A 9 -13.296 -12.524 4.551 1.00 0.00 C ATOM 0 H LEU A 9 -10.850 -8.357 4.228 1.00 0.00 H new ATOM 0 HA LEU A 9 -12.888 -10.256 3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.931 -9.671 5.920 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -13.610 -10.099 5.656 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.302 -11.803 4.692 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.693 -13.230 6.655 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.138 -11.602 7.110 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.854 -12.037 7.285 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.004 -13.574 4.571 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.250 -12.403 5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.396 -12.195 3.517 1.00 0.00 H new ATOM 153 N PHE A 10 -13.049 -7.160 4.156 1.00 0.00 N ATOM 154 CA PHE A 10 -13.858 -5.954 4.101 1.00 0.00 C ATOM 155 C PHE A 10 -13.011 -4.743 3.706 1.00 0.00 C ATOM 156 O PHE A 10 -11.783 -4.795 3.761 1.00 0.00 O ATOM 157 CB PHE A 10 -14.424 -5.730 5.504 1.00 0.00 C ATOM 158 CG PHE A 10 -14.839 -7.017 6.221 1.00 0.00 C ATOM 159 CD1 PHE A 10 -13.929 -7.710 6.955 1.00 0.00 C ATOM 160 CD2 PHE A 10 -16.119 -7.467 6.122 1.00 0.00 C ATOM 161 CE1 PHE A 10 -14.314 -8.905 7.620 1.00 0.00 C ATOM 162 CE2 PHE A 10 -16.504 -8.661 6.787 1.00 0.00 C ATOM 163 CZ PHE A 10 -15.594 -9.355 7.522 1.00 0.00 C ATOM 0 H PHE A 10 -12.103 -7.023 4.511 1.00 0.00 H new ATOM 0 HA PHE A 10 -14.647 -6.069 3.358 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -13.677 -5.215 6.108 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -15.289 -5.070 5.435 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.913 -7.352 7.033 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -16.842 -6.917 5.538 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -13.591 -9.456 8.203 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -17.520 -9.018 6.709 1.00 0.00 H new ATOM 0 HZ PHE A 10 -15.888 -10.263 8.028 1.00 0.00 H new ATOM 173 N SER A 11 -13.700 -3.681 3.316 1.00 0.00 N ATOM 174 CA SER A 11 -13.026 -2.458 2.912 1.00 0.00 C ATOM 175 C SER A 11 -13.586 -1.269 3.695 1.00 0.00 C ATOM 176 O SER A 11 -14.733 -1.297 4.138 1.00 0.00 O ATOM 177 CB SER A 11 -13.173 -2.220 1.408 1.00 0.00 C ATOM 178 OG SER A 11 -14.503 -2.458 0.957 1.00 0.00 O ATOM 0 H SER A 11 -14.718 -3.642 3.271 1.00 0.00 H new ATOM 0 HA SER A 11 -11.964 -2.563 3.134 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.889 -1.194 1.174 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.485 -2.872 0.869 1.00 0.00 H new ATOM 0 HG SER A 11 -14.556 -2.294 -0.008 1.00 0.00 H new ATOM 184 N LYS A 12 -12.750 -0.252 3.842 1.00 0.00 N ATOM 185 CA LYS A 12 -13.146 0.945 4.564 1.00 0.00 C ATOM 186 C LYS A 12 -12.602 2.177 3.839 1.00 0.00 C ATOM 187 O LYS A 12 -11.665 2.073 3.049 1.00 0.00 O ATOM 188 CB LYS A 12 -12.716 0.854 6.030 1.00 0.00 C ATOM 189 CG LYS A 12 -13.882 1.182 6.965 1.00 0.00 C ATOM 190 CD LYS A 12 -14.270 -0.036 7.806 1.00 0.00 C ATOM 191 CE LYS A 12 -15.597 0.199 8.531 1.00 0.00 C ATOM 192 NZ LYS A 12 -15.459 1.284 9.528 1.00 0.00 N ATOM 0 H LYS A 12 -11.799 -0.232 3.473 1.00 0.00 H new ATOM 0 HA LYS A 12 -14.232 1.038 4.580 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.346 -0.149 6.243 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.892 1.544 6.215 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.606 2.008 7.621 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.740 1.513 6.380 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.352 -0.914 7.165 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.486 -0.245 8.534 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -16.372 0.457 7.809 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.915 -0.719 9.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -16.349 1.384 10.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.688 1.054 10.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.243 2.177 9.041 1.00 0.00 H new ATOM 205 N THR A 13 -13.213 3.315 4.133 1.00 0.00 N ATOM 206 CA THR A 13 -12.802 4.566 3.518 1.00 0.00 C ATOM 207 C THR A 13 -11.648 5.192 4.305 1.00 0.00 C ATOM 208 O THR A 13 -11.665 5.204 5.534 1.00 0.00 O ATOM 209 CB THR A 13 -14.031 5.471 3.418 1.00 0.00 C ATOM 210 OG1 THR A 13 -14.746 4.962 2.295 1.00 0.00 O ATOM 211 CG2 THR A 13 -13.673 6.903 3.014 1.00 0.00 C ATOM 0 H THR A 13 -13.990 3.397 4.789 1.00 0.00 H new ATOM 0 HA THR A 13 -12.418 4.404 2.511 1.00 0.00 H new ATOM 0 HB THR A 13 -14.551 5.484 4.376 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.560 5.490 2.159 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.581 7.503 2.958 1.00 0.00 H new ATOM 0 HG22 THR A 13 -13.000 7.333 3.756 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.183 6.895 2.041 1.00 0.00 H new ATOM 218 N CYS A 14 -10.674 5.698 3.563 1.00 0.00 N ATOM 219 CA CYS A 14 -9.515 6.325 4.175 1.00 0.00 C ATOM 220 C CYS A 14 -9.884 7.764 4.539 1.00 0.00 C ATOM 221 O CYS A 14 -10.511 8.467 3.749 1.00 0.00 O ATOM 222 CB CYS A 14 -8.290 6.264 3.261 1.00 0.00 C ATOM 223 SG CYS A 14 -8.034 4.655 2.428 1.00 0.00 S ATOM 0 H CYS A 14 -10.664 5.686 2.543 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.239 5.782 5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.382 7.040 2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.403 6.498 3.850 1.00 0.00 H new ATOM 228 N PRO A 15 -9.468 8.171 5.769 1.00 0.00 N ATOM 229 CA PRO A 15 -9.748 9.514 6.248 1.00 0.00 C ATOM 230 C PRO A 15 -8.842 10.539 5.564 1.00 0.00 C ATOM 231 O PRO A 15 -7.835 10.177 4.957 1.00 0.00 O ATOM 232 CB PRO A 15 -9.540 9.446 7.752 1.00 0.00 C ATOM 233 CG PRO A 15 -8.706 8.200 8.002 1.00 0.00 C ATOM 234 CD PRO A 15 -8.723 7.365 6.732 1.00 0.00 C ATOM 0 HA PRO A 15 -10.761 9.842 6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.029 10.337 8.116 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.494 9.389 8.276 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.684 8.471 8.267 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.111 7.631 8.839 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.712 7.160 6.379 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.204 6.401 6.898 1.00 0.00 H new ATOM 242 N ALA A 16 -9.232 11.800 5.686 1.00 0.00 N ATOM 243 CA ALA A 16 -8.467 12.881 5.087 1.00 0.00 C ATOM 244 C ALA A 16 -6.979 12.662 5.367 1.00 0.00 C ATOM 245 O ALA A 16 -6.617 11.948 6.300 1.00 0.00 O ATOM 246 CB ALA A 16 -8.971 14.221 5.625 1.00 0.00 C ATOM 0 H ALA A 16 -10.067 12.097 6.191 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.600 12.893 4.005 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.398 15.032 5.176 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.025 14.340 5.375 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.850 14.247 6.708 1.00 0.00 H new ATOM 251 N GLY A 17 -6.156 13.291 4.540 1.00 0.00 N ATOM 252 CA GLY A 17 -4.715 13.174 4.686 1.00 0.00 C ATOM 253 C GLY A 17 -4.189 11.931 3.965 1.00 0.00 C ATOM 254 O GLY A 17 -3.196 12.002 3.243 1.00 0.00 O ATOM 0 H GLY A 17 -6.460 13.883 3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.232 14.064 4.283 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.456 13.122 5.744 1.00 0.00 H new ATOM 258 N LYS A 18 -4.879 10.822 4.185 1.00 0.00 N ATOM 259 CA LYS A 18 -4.495 9.565 3.565 1.00 0.00 C ATOM 260 C LYS A 18 -5.311 9.361 2.288 1.00 0.00 C ATOM 261 O LYS A 18 -6.397 8.785 2.327 1.00 0.00 O ATOM 262 CB LYS A 18 -4.619 8.414 4.565 1.00 0.00 C ATOM 263 CG LYS A 18 -4.314 8.888 5.988 1.00 0.00 C ATOM 264 CD LYS A 18 -2.841 9.273 6.134 1.00 0.00 C ATOM 265 CE LYS A 18 -2.234 8.649 7.392 1.00 0.00 C ATOM 266 NZ LYS A 18 -1.876 9.700 8.371 1.00 0.00 N ATOM 0 H LYS A 18 -5.702 10.767 4.784 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.445 9.590 3.272 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.626 7.999 4.524 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.933 7.613 4.290 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.943 9.744 6.233 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.559 8.099 6.698 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.286 8.943 5.256 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.748 10.358 6.180 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.944 7.954 7.839 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.347 8.073 7.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.465 9.259 9.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.182 10.348 7.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.729 10.232 8.636 1.00 0.00 H new ATOM 279 N ASN A 19 -4.757 9.845 1.186 1.00 0.00 N ATOM 280 CA ASN A 19 -5.421 9.722 -0.101 1.00 0.00 C ATOM 281 C ASN A 19 -4.660 8.718 -0.969 1.00 0.00 C ATOM 282 O ASN A 19 -4.847 8.675 -2.184 1.00 0.00 O ATOM 283 CB ASN A 19 -5.443 11.062 -0.839 1.00 0.00 C ATOM 284 CG ASN A 19 -6.697 11.864 -0.482 1.00 0.00 C ATOM 285 OD1 ASN A 19 -7.783 11.622 -0.982 1.00 0.00 O ATOM 286 ND2 ASN A 19 -6.486 12.829 0.408 1.00 0.00 N ATOM 0 H ASN A 19 -3.856 10.323 1.158 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.444 9.391 0.078 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.554 11.637 -0.582 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.411 10.889 -1.915 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.259 13.421 0.712 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.551 12.978 0.787 1.00 0.00 H new ATOM 293 N LEU A 20 -3.818 7.934 -0.311 1.00 0.00 N ATOM 294 CA LEU A 20 -3.028 6.933 -1.007 1.00 0.00 C ATOM 295 C LEU A 20 -3.082 5.616 -0.230 1.00 0.00 C ATOM 296 O LEU A 20 -2.886 5.600 0.985 1.00 0.00 O ATOM 297 CB LEU A 20 -1.607 7.445 -1.251 1.00 0.00 C ATOM 298 CG LEU A 20 -1.461 8.539 -2.311 1.00 0.00 C ATOM 299 CD1 LEU A 20 0.010 8.896 -2.531 1.00 0.00 C ATOM 300 CD2 LEU A 20 -2.154 8.135 -3.614 1.00 0.00 C ATOM 0 H LEU A 20 -3.666 7.972 0.697 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.445 6.738 -1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.212 7.825 -0.309 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.982 6.600 -1.541 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.959 9.437 -1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.086 9.676 -3.289 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.441 9.255 -1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.553 8.012 -2.865 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.035 8.930 -4.351 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.706 7.217 -3.995 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.215 7.970 -3.426 1.00 0.00 H new ATOM 310 N CYS A 21 -3.348 4.544 -0.962 1.00 0.00 N ATOM 311 CA CYS A 21 -3.430 3.226 -0.356 1.00 0.00 C ATOM 312 C CYS A 21 -2.063 2.552 -0.485 1.00 0.00 C ATOM 313 O CYS A 21 -1.484 2.516 -1.570 1.00 0.00 O ATOM 314 CB CYS A 21 -4.543 2.384 -0.983 1.00 0.00 C ATOM 315 SG CYS A 21 -6.185 3.189 -1.024 1.00 0.00 S ATOM 0 H CYS A 21 -3.509 4.561 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.688 3.323 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.254 2.127 -2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.627 1.448 -0.430 1.00 0.00 H new ATOM 320 N TYR A 22 -1.585 2.036 0.638 1.00 0.00 N ATOM 321 CA TYR A 22 -0.296 1.365 0.665 1.00 0.00 C ATOM 322 C TYR A 22 -0.462 -0.130 0.943 1.00 0.00 C ATOM 323 O TYR A 22 -1.396 -0.537 1.633 1.00 0.00 O ATOM 324 CB TYR A 22 0.487 2.002 1.814 1.00 0.00 C ATOM 325 CG TYR A 22 0.200 1.381 3.182 1.00 0.00 C ATOM 326 CD1 TYR A 22 0.929 0.291 3.612 1.00 0.00 C ATOM 327 CD2 TYR A 22 -0.788 1.911 3.987 1.00 0.00 C ATOM 328 CE1 TYR A 22 0.659 -0.294 4.900 1.00 0.00 C ATOM 329 CE2 TYR A 22 -1.058 1.326 5.275 1.00 0.00 C ATOM 330 CZ TYR A 22 -0.321 0.253 5.668 1.00 0.00 C ATOM 331 OH TYR A 22 -0.576 -0.299 6.884 1.00 0.00 O ATOM 0 H TYR A 22 -2.067 2.069 1.536 1.00 0.00 H new ATOM 0 HA TYR A 22 0.211 1.469 -0.294 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.553 1.917 1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.254 3.066 1.853 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.702 -0.124 2.982 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.359 2.764 3.651 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.222 -1.148 5.248 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.829 1.731 5.914 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.300 0.195 7.322 1.00 0.00 H new ATOM 341 N LYS A 23 0.459 -0.908 0.393 1.00 0.00 N ATOM 342 CA LYS A 23 0.427 -2.349 0.574 1.00 0.00 C ATOM 343 C LYS A 23 1.848 -2.859 0.825 1.00 0.00 C ATOM 344 O LYS A 23 2.746 -2.629 0.016 1.00 0.00 O ATOM 345 CB LYS A 23 -0.268 -3.022 -0.611 1.00 0.00 C ATOM 346 CG LYS A 23 0.595 -2.939 -1.872 1.00 0.00 C ATOM 347 CD LYS A 23 -0.241 -3.201 -3.126 1.00 0.00 C ATOM 348 CE LYS A 23 0.504 -4.116 -4.100 1.00 0.00 C ATOM 349 NZ LYS A 23 -0.401 -4.569 -5.180 1.00 0.00 N ATOM 0 H LYS A 23 1.232 -0.567 -0.178 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.165 -2.610 1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.471 -4.066 -0.373 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.230 -2.543 -0.792 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.056 -1.954 -1.937 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.405 -3.666 -1.812 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.190 -3.658 -2.846 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.475 -2.256 -3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.354 -3.586 -4.528 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.903 -4.978 -3.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.120 -5.189 -5.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.199 -5.093 -4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.761 -3.744 -5.700 1.00 0.00 H new ATOM 362 N MET A 24 2.007 -3.542 1.949 1.00 0.00 N ATOM 363 CA MET A 24 3.303 -4.087 2.316 1.00 0.00 C ATOM 364 C MET A 24 3.362 -5.592 2.046 1.00 0.00 C ATOM 365 O MET A 24 2.542 -6.351 2.559 1.00 0.00 O ATOM 366 CB MET A 24 3.565 -3.824 3.801 1.00 0.00 C ATOM 367 CG MET A 24 3.681 -2.324 4.080 1.00 0.00 C ATOM 368 SD MET A 24 3.841 -2.040 5.835 1.00 0.00 S ATOM 369 CE MET A 24 4.506 -0.384 5.821 1.00 0.00 C ATOM 0 H MET A 24 1.260 -3.730 2.618 1.00 0.00 H new ATOM 0 HA MET A 24 4.066 -3.598 1.711 1.00 0.00 H new ATOM 0 HB2 MET A 24 2.756 -4.247 4.397 1.00 0.00 H new ATOM 0 HB3 MET A 24 4.483 -4.326 4.107 1.00 0.00 H new ATOM 0 HG2 MET A 24 4.545 -1.914 3.557 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.802 -1.806 3.698 1.00 0.00 H new ATOM 0 HE1 MET A 24 4.668 -0.048 6.845 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.454 -0.377 5.283 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.803 0.286 5.326 1.00 0.00 H new ATOM 378 N PHE A 25 4.341 -5.978 1.240 1.00 0.00 N ATOM 379 CA PHE A 25 4.518 -7.378 0.895 1.00 0.00 C ATOM 380 C PHE A 25 5.998 -7.766 0.921 1.00 0.00 C ATOM 381 O PHE A 25 6.870 -6.899 0.926 1.00 0.00 O ATOM 382 CB PHE A 25 3.980 -7.560 -0.525 1.00 0.00 C ATOM 383 CG PHE A 25 4.646 -6.657 -1.564 1.00 0.00 C ATOM 384 CD1 PHE A 25 5.931 -6.891 -1.945 1.00 0.00 C ATOM 385 CD2 PHE A 25 3.955 -5.619 -2.107 1.00 0.00 C ATOM 386 CE1 PHE A 25 6.549 -6.052 -2.909 1.00 0.00 C ATOM 387 CE2 PHE A 25 4.573 -4.780 -3.071 1.00 0.00 C ATOM 388 CZ PHE A 25 5.858 -5.014 -3.452 1.00 0.00 C ATOM 0 H PHE A 25 5.020 -5.345 0.816 1.00 0.00 H new ATOM 0 HA PHE A 25 3.992 -8.008 1.613 1.00 0.00 H new ATOM 0 HB2 PHE A 25 4.115 -8.600 -0.823 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.908 -7.365 -0.524 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.481 -7.715 -1.514 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.935 -5.433 -1.804 1.00 0.00 H new ATOM 0 HE1 PHE A 25 7.569 -6.238 -3.212 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.023 -3.956 -3.502 1.00 0.00 H new ATOM 0 HZ PHE A 25 6.329 -4.376 -4.185 1.00 0.00 H new ATOM 398 N MET A 26 6.234 -9.070 0.937 1.00 0.00 N ATOM 399 CA MET A 26 7.593 -9.583 0.962 1.00 0.00 C ATOM 400 C MET A 26 8.048 -9.999 -0.439 1.00 0.00 C ATOM 401 O MET A 26 7.226 -10.345 -1.285 1.00 0.00 O ATOM 402 CB MET A 26 7.666 -10.789 1.901 1.00 0.00 C ATOM 403 CG MET A 26 7.544 -10.353 3.363 1.00 0.00 C ATOM 404 SD MET A 26 6.221 -11.249 4.158 1.00 0.00 S ATOM 405 CE MET A 26 6.946 -11.507 5.769 1.00 0.00 C ATOM 0 H MET A 26 5.507 -9.786 0.933 1.00 0.00 H new ATOM 0 HA MET A 26 8.253 -8.793 1.319 1.00 0.00 H new ATOM 0 HB2 MET A 26 6.868 -11.492 1.659 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.609 -11.314 1.752 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.483 -10.536 3.885 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.352 -9.281 3.417 1.00 0.00 H new ATOM 0 HE1 MET A 26 6.247 -12.057 6.399 1.00 0.00 H new ATOM 0 HE2 MET A 26 7.868 -12.079 5.666 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.166 -10.543 6.228 1.00 0.00 H new ATOM 414 N VAL A 27 9.357 -9.950 -0.640 1.00 0.00 N ATOM 415 CA VAL A 27 9.931 -10.317 -1.923 1.00 0.00 C ATOM 416 C VAL A 27 9.566 -11.768 -2.244 1.00 0.00 C ATOM 417 O VAL A 27 9.714 -12.211 -3.382 1.00 0.00 O ATOM 418 CB VAL A 27 11.441 -10.069 -1.911 1.00 0.00 C ATOM 419 CG1 VAL A 27 12.150 -11.052 -0.978 1.00 0.00 C ATOM 420 CG2 VAL A 27 12.020 -10.140 -3.325 1.00 0.00 C ATOM 0 H VAL A 27 10.036 -9.662 0.064 1.00 0.00 H new ATOM 0 HA VAL A 27 9.519 -9.695 -2.718 1.00 0.00 H new ATOM 0 HB VAL A 27 11.612 -9.062 -1.530 1.00 0.00 H new ATOM 0 HG11 VAL A 27 13.222 -10.854 -0.988 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.768 -10.931 0.036 1.00 0.00 H new ATOM 0 HG13 VAL A 27 11.966 -12.072 -1.316 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.094 -9.960 -3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.832 -11.128 -3.746 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.547 -9.383 -3.950 1.00 0.00 H new ATOM 428 N ALA A 28 9.097 -12.466 -1.221 1.00 0.00 N ATOM 429 CA ALA A 28 8.709 -13.858 -1.380 1.00 0.00 C ATOM 430 C ALA A 28 8.046 -14.045 -2.746 1.00 0.00 C ATOM 431 O ALA A 28 8.312 -15.026 -3.440 1.00 0.00 O ATOM 432 CB ALA A 28 7.793 -14.268 -0.226 1.00 0.00 C ATOM 0 H ALA A 28 8.977 -12.094 -0.279 1.00 0.00 H new ATOM 0 HA ALA A 28 9.584 -14.507 -1.347 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.502 -15.312 -0.345 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.321 -14.144 0.719 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.902 -13.641 -0.228 1.00 0.00 H new ATOM 437 N ALA A 29 7.195 -13.090 -3.091 1.00 0.00 N ATOM 438 CA ALA A 29 6.492 -13.138 -4.362 1.00 0.00 C ATOM 439 C ALA A 29 6.081 -11.720 -4.766 1.00 0.00 C ATOM 440 O ALA A 29 5.857 -10.867 -3.908 1.00 0.00 O ATOM 441 CB ALA A 29 5.294 -14.082 -4.247 1.00 0.00 C ATOM 0 H ALA A 29 6.976 -12.279 -2.513 1.00 0.00 H new ATOM 0 HA ALA A 29 7.141 -13.529 -5.146 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.766 -14.118 -5.200 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.642 -15.082 -3.987 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.618 -13.720 -3.472 1.00 0.00 H new ATOM 446 N PRO A 30 5.992 -11.508 -6.106 1.00 0.00 N ATOM 447 CA PRO A 30 5.611 -10.209 -6.634 1.00 0.00 C ATOM 448 C PRO A 30 4.111 -9.964 -6.460 1.00 0.00 C ATOM 449 O PRO A 30 3.622 -8.868 -6.728 1.00 0.00 O ATOM 450 CB PRO A 30 6.044 -10.234 -8.091 1.00 0.00 C ATOM 451 CG PRO A 30 6.226 -11.700 -8.446 1.00 0.00 C ATOM 452 CD PRO A 30 6.250 -12.495 -7.150 1.00 0.00 C ATOM 0 HA PRO A 30 6.088 -9.384 -6.105 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.294 -9.768 -8.730 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.972 -9.680 -8.232 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.414 -12.041 -9.088 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.153 -11.846 -9.001 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.491 -13.278 -7.151 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.213 -12.984 -7.003 1.00 0.00 H new ATOM 460 N HIS A 31 3.422 -11.004 -6.013 1.00 0.00 N ATOM 461 CA HIS A 31 1.987 -10.916 -5.801 1.00 0.00 C ATOM 462 C HIS A 31 1.602 -11.721 -4.558 1.00 0.00 C ATOM 463 O HIS A 31 0.902 -12.727 -4.658 1.00 0.00 O ATOM 464 CB HIS A 31 1.225 -11.356 -7.052 1.00 0.00 C ATOM 465 CG HIS A 31 -0.079 -10.625 -7.266 1.00 0.00 C ATOM 466 ND1 HIS A 31 -1.240 -11.263 -7.663 1.00 0.00 N ATOM 467 CD2 HIS A 31 -0.391 -9.304 -7.133 1.00 0.00 C ATOM 468 CE1 HIS A 31 -2.202 -10.358 -7.763 1.00 0.00 C ATOM 469 NE2 HIS A 31 -1.674 -9.144 -7.435 1.00 0.00 N ATOM 0 H HIS A 31 3.831 -11.912 -5.792 1.00 0.00 H new ATOM 0 HA HIS A 31 1.705 -9.879 -5.621 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.861 -11.206 -7.924 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.024 -12.425 -6.985 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.290 -8.521 -6.833 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.225 -10.548 -8.053 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.181 -8.259 -7.424 1.00 0.00 H new ATOM 477 N VAL A 32 2.077 -11.247 -3.415 1.00 0.00 N ATOM 478 CA VAL A 32 1.792 -11.910 -2.154 1.00 0.00 C ATOM 479 C VAL A 32 1.896 -10.895 -1.014 1.00 0.00 C ATOM 480 O VAL A 32 2.936 -10.790 -0.365 1.00 0.00 O ATOM 481 CB VAL A 32 2.722 -13.111 -1.972 1.00 0.00 C ATOM 482 CG1 VAL A 32 2.630 -13.665 -0.548 1.00 0.00 C ATOM 483 CG2 VAL A 32 2.420 -14.200 -3.004 1.00 0.00 C ATOM 0 H VAL A 32 2.657 -10.412 -3.336 1.00 0.00 H new ATOM 0 HA VAL A 32 0.774 -12.301 -2.150 1.00 0.00 H new ATOM 0 HB VAL A 32 3.745 -12.770 -2.134 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.301 -14.518 -0.445 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.917 -12.890 0.163 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.607 -13.982 -0.346 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.095 -15.042 -2.852 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.389 -14.536 -2.888 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.560 -13.799 -4.008 1.00 0.00 H new ATOM 491 N PRO A 33 0.776 -10.154 -0.800 1.00 0.00 N ATOM 492 CA PRO A 33 0.732 -9.151 0.251 1.00 0.00 C ATOM 493 C PRO A 33 0.605 -9.805 1.628 1.00 0.00 C ATOM 494 O PRO A 33 0.008 -10.873 1.760 1.00 0.00 O ATOM 495 CB PRO A 33 -0.455 -8.268 -0.099 1.00 0.00 C ATOM 496 CG PRO A 33 -1.307 -9.076 -1.064 1.00 0.00 C ATOM 497 CD PRO A 33 -0.474 -10.252 -1.549 1.00 0.00 C ATOM 0 HA PRO A 33 1.647 -8.562 0.309 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -1.021 -8.003 0.794 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.126 -7.335 -0.556 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.213 -9.428 -0.571 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.621 -8.458 -1.905 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.977 -11.200 -1.357 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.298 -10.196 -2.623 1.00 0.00 H new ATOM 505 N VAL A 34 1.175 -9.137 2.620 1.00 0.00 N ATOM 506 CA VAL A 34 1.134 -9.639 3.982 1.00 0.00 C ATOM 507 C VAL A 34 0.184 -8.773 4.812 1.00 0.00 C ATOM 508 O VAL A 34 -0.490 -9.272 5.713 1.00 0.00 O ATOM 509 CB VAL A 34 2.549 -9.699 4.562 1.00 0.00 C ATOM 510 CG1 VAL A 34 3.197 -8.313 4.567 1.00 0.00 C ATOM 511 CG2 VAL A 34 2.541 -10.306 5.966 1.00 0.00 C ATOM 0 H VAL A 34 1.668 -8.251 2.507 1.00 0.00 H new ATOM 0 HA VAL A 34 0.746 -10.658 4.001 1.00 0.00 H new ATOM 0 HB VAL A 34 3.147 -10.347 3.921 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.202 -8.383 4.984 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.253 -7.934 3.547 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.599 -7.634 5.174 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.559 -10.337 6.355 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.920 -9.696 6.622 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.138 -11.318 5.923 1.00 0.00 H new ATOM 519 N LYS A 35 0.160 -7.491 4.479 1.00 0.00 N ATOM 520 CA LYS A 35 -0.696 -6.551 5.182 1.00 0.00 C ATOM 521 C LYS A 35 -0.977 -5.349 4.278 1.00 0.00 C ATOM 522 O LYS A 35 -0.368 -5.209 3.219 1.00 0.00 O ATOM 523 CB LYS A 35 -0.084 -6.175 6.532 1.00 0.00 C ATOM 524 CG LYS A 35 -0.788 -6.906 7.677 1.00 0.00 C ATOM 525 CD LYS A 35 -0.229 -6.470 9.033 1.00 0.00 C ATOM 526 CE LYS A 35 -0.269 -7.622 10.039 1.00 0.00 C ATOM 527 NZ LYS A 35 0.971 -7.649 10.845 1.00 0.00 N ATOM 0 H LYS A 35 0.720 -7.081 3.731 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.658 -7.010 5.411 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.977 -6.423 6.536 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.160 -5.098 6.682 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.858 -6.703 7.639 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.663 -7.982 7.557 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.797 -6.123 8.913 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.807 -5.629 9.415 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.133 -7.511 10.694 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.388 -8.569 9.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.927 -8.437 11.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.790 -7.777 10.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.068 -6.752 11.362 1.00 0.00 H new ATOM 540 N ARG A 36 -1.901 -4.485 4.702 1.00 0.00 N ATOM 541 CA ARG A 36 -2.258 -3.308 3.936 1.00 0.00 C ATOM 542 C ARG A 36 -2.959 -2.300 4.835 1.00 0.00 C ATOM 543 O ARG A 36 -3.383 -2.639 5.938 1.00 0.00 O ATOM 544 CB ARG A 36 -3.159 -3.713 2.773 1.00 0.00 C ATOM 545 CG ARG A 36 -2.421 -4.705 1.878 1.00 0.00 C ATOM 546 CD ARG A 36 -3.231 -4.946 0.608 1.00 0.00 C ATOM 547 NE ARG A 36 -4.501 -5.606 0.912 1.00 0.00 N ATOM 548 CZ ARG A 36 -4.611 -6.932 1.065 1.00 0.00 C ATOM 549 NH1 ARG A 36 -3.529 -7.713 0.941 1.00 0.00 N ATOM 550 NH2 ARG A 36 -5.803 -7.479 1.342 1.00 0.00 N ATOM 0 H ARG A 36 -2.414 -4.587 5.578 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.357 -2.843 3.536 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.078 -4.161 3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.446 -2.833 2.198 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.434 -4.318 1.624 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.268 -5.645 2.408 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.421 -3.996 0.108 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.655 -5.560 -0.084 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.338 -5.032 1.012 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.622 -7.298 0.730 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.613 -8.723 1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.627 -6.885 1.436 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.886 -8.489 1.458 1.00 0.00 H new ATOM 564 N GLY A 37 -3.063 -1.078 4.334 1.00 0.00 N ATOM 565 CA GLY A 37 -3.710 -0.014 5.083 1.00 0.00 C ATOM 566 C GLY A 37 -3.723 1.290 4.284 1.00 0.00 C ATOM 567 O GLY A 37 -3.228 1.338 3.159 1.00 0.00 O ATOM 0 H GLY A 37 -2.710 -0.801 3.418 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.732 -0.305 5.327 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.188 0.140 6.028 1.00 0.00 H new ATOM 571 N CYS A 38 -4.296 2.316 4.896 1.00 0.00 N ATOM 572 CA CYS A 38 -4.381 3.618 4.256 1.00 0.00 C ATOM 573 C CYS A 38 -3.247 4.492 4.793 1.00 0.00 C ATOM 574 O CYS A 38 -2.883 4.393 5.964 1.00 0.00 O ATOM 575 CB CYS A 38 -5.751 4.265 4.469 1.00 0.00 C ATOM 576 SG CYS A 38 -7.136 3.428 3.614 1.00 0.00 S ATOM 0 H CYS A 38 -4.706 2.272 5.829 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.271 3.504 3.178 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.964 4.289 5.538 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.705 5.300 4.130 1.00 0.00 H new ATOM 581 N ILE A 39 -2.719 5.329 3.912 1.00 0.00 N ATOM 582 CA ILE A 39 -1.634 6.221 4.283 1.00 0.00 C ATOM 583 C ILE A 39 -1.652 7.448 3.369 1.00 0.00 C ATOM 584 O ILE A 39 -2.504 7.558 2.489 1.00 0.00 O ATOM 585 CB ILE A 39 -0.300 5.471 4.280 1.00 0.00 C ATOM 586 CG1 ILE A 39 0.606 5.960 5.412 1.00 0.00 C ATOM 587 CG2 ILE A 39 0.383 5.574 2.915 1.00 0.00 C ATOM 588 CD1 ILE A 39 0.595 4.977 6.585 1.00 0.00 C ATOM 0 H ILE A 39 -3.023 5.408 2.942 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.769 6.582 5.303 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.501 4.415 4.461 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.624 6.079 5.042 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.273 6.941 5.751 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.329 5.033 2.940 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.263 5.141 2.151 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.571 6.622 2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.247 5.347 7.376 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.421 4.879 6.968 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.951 4.004 6.247 1.00 0.00 H new ATOM 598 N ASP A 40 -0.708 8.366 3.581 1.00 0.00 N ATOM 599 CA ASP A 40 -0.620 9.572 2.783 1.00 0.00 C ATOM 600 C ASP A 40 0.629 9.525 1.914 1.00 0.00 C ATOM 601 O ASP A 40 0.600 9.943 0.759 1.00 0.00 O ATOM 602 CB ASP A 40 -0.593 10.789 3.703 1.00 0.00 C ATOM 603 CG ASP A 40 0.580 10.713 4.671 1.00 0.00 C ATOM 604 OD1 ASP A 40 1.577 11.421 4.412 1.00 0.00 O ATOM 605 OD2 ASP A 40 0.457 9.949 5.653 1.00 0.00 O ATOM 0 H ASP A 40 0.006 8.289 4.305 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.490 9.646 2.131 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.519 11.699 3.107 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.527 10.848 4.261 1.00 0.00 H new ATOM 611 N VAL A 41 1.701 9.012 2.501 1.00 0.00 N ATOM 612 CA VAL A 41 2.964 8.905 1.789 1.00 0.00 C ATOM 613 C VAL A 41 3.458 7.458 1.851 1.00 0.00 C ATOM 614 O VAL A 41 3.101 6.715 2.764 1.00 0.00 O ATOM 615 CB VAL A 41 3.971 9.906 2.357 1.00 0.00 C ATOM 616 CG1 VAL A 41 4.455 9.471 3.742 1.00 0.00 C ATOM 617 CG2 VAL A 41 5.149 10.101 1.401 1.00 0.00 C ATOM 0 H VAL A 41 1.721 8.666 3.460 1.00 0.00 H new ATOM 0 HA VAL A 41 2.833 9.159 0.737 1.00 0.00 H new ATOM 0 HB VAL A 41 3.465 10.865 2.465 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.170 10.200 4.123 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.605 9.407 4.421 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.935 8.495 3.670 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.850 10.818 1.829 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.654 9.147 1.246 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.784 10.477 0.445 1.00 0.00 H new ATOM 625 N CYS A 42 4.273 7.103 0.869 1.00 0.00 N ATOM 626 CA CYS A 42 4.821 5.758 0.801 1.00 0.00 C ATOM 627 C CYS A 42 6.249 5.793 1.349 1.00 0.00 C ATOM 628 O CYS A 42 7.020 6.695 1.026 1.00 0.00 O ATOM 629 CB CYS A 42 4.769 5.198 -0.622 1.00 0.00 C ATOM 630 SG CYS A 42 4.088 3.505 -0.756 1.00 0.00 S ATOM 0 H CYS A 42 4.567 7.722 0.114 1.00 0.00 H new ATOM 0 HA CYS A 42 4.216 5.085 1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.168 5.866 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.777 5.203 -1.036 1.00 0.00 H new ATOM 635 N PRO A 43 6.566 4.773 2.190 1.00 0.00 N ATOM 636 CA PRO A 43 7.888 4.678 2.786 1.00 0.00 C ATOM 637 C PRO A 43 8.918 4.199 1.762 1.00 0.00 C ATOM 638 O PRO A 43 8.567 3.874 0.628 1.00 0.00 O ATOM 639 CB PRO A 43 7.724 3.721 3.956 1.00 0.00 C ATOM 640 CG PRO A 43 6.436 2.958 3.694 1.00 0.00 C ATOM 641 CD PRO A 43 5.678 3.687 2.596 1.00 0.00 C ATOM 0 HA PRO A 43 8.266 5.642 3.127 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.573 3.041 4.026 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.671 4.264 4.900 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.654 1.934 3.392 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.834 2.902 4.601 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.456 3.023 1.760 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.725 4.070 2.960 1.00 0.00 H new ATOM 649 N LYS A 44 10.169 4.170 2.197 1.00 0.00 N ATOM 650 CA LYS A 44 11.253 3.736 1.332 1.00 0.00 C ATOM 651 C LYS A 44 11.116 2.236 1.064 1.00 0.00 C ATOM 652 O LYS A 44 10.657 1.488 1.924 1.00 0.00 O ATOM 653 CB LYS A 44 12.605 4.134 1.927 1.00 0.00 C ATOM 654 CG LYS A 44 13.746 3.808 0.961 1.00 0.00 C ATOM 655 CD LYS A 44 13.934 4.929 -0.064 1.00 0.00 C ATOM 656 CE LYS A 44 13.627 4.434 -1.479 1.00 0.00 C ATOM 657 NZ LYS A 44 14.465 5.146 -2.470 1.00 0.00 N ATOM 0 H LYS A 44 10.456 4.440 3.138 1.00 0.00 H new ATOM 0 HA LYS A 44 11.195 4.239 0.367 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.608 5.201 2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.760 3.609 2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.670 3.663 1.520 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.535 2.871 0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.280 5.766 0.182 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.958 5.300 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.810 3.361 -1.543 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.572 4.592 -1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.244 4.798 -3.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.271 6.166 -2.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.470 4.974 -2.263 1.00 0.00 H new ATOM 670 N SER A 45 11.524 1.842 -0.134 1.00 0.00 N ATOM 671 CA SER A 45 11.452 0.445 -0.526 1.00 0.00 C ATOM 672 C SER A 45 12.838 -0.197 -0.431 1.00 0.00 C ATOM 673 O SER A 45 13.819 0.360 -0.923 1.00 0.00 O ATOM 674 CB SER A 45 10.896 0.299 -1.944 1.00 0.00 C ATOM 675 OG SER A 45 9.479 0.148 -1.948 1.00 0.00 O ATOM 0 H SER A 45 11.905 2.466 -0.845 1.00 0.00 H new ATOM 0 HA SER A 45 10.773 -0.067 0.156 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.169 1.175 -2.533 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.354 -0.565 -2.426 1.00 0.00 H new ATOM 0 HG SER A 45 9.162 0.060 -2.871 1.00 0.00 H new ATOM 681 N SER A 46 12.875 -1.358 0.205 1.00 0.00 N ATOM 682 CA SER A 46 14.124 -2.081 0.371 1.00 0.00 C ATOM 683 C SER A 46 14.128 -3.329 -0.514 1.00 0.00 C ATOM 684 O SER A 46 13.113 -3.667 -1.121 1.00 0.00 O ATOM 685 CB SER A 46 14.347 -2.468 1.834 1.00 0.00 C ATOM 686 OG SER A 46 13.582 -3.611 2.207 1.00 0.00 O ATOM 0 H SER A 46 12.060 -1.816 0.612 1.00 0.00 H new ATOM 0 HA SER A 46 14.941 -1.426 0.068 1.00 0.00 H new ATOM 0 HB2 SER A 46 15.405 -2.671 1.998 1.00 0.00 H new ATOM 0 HB3 SER A 46 14.080 -1.628 2.476 1.00 0.00 H new ATOM 0 HG SER A 46 12.735 -3.613 1.714 1.00 0.00 H new ATOM 692 N LEU A 47 15.281 -3.980 -0.560 1.00 0.00 N ATOM 693 CA LEU A 47 15.430 -5.183 -1.361 1.00 0.00 C ATOM 694 C LEU A 47 14.617 -6.315 -0.729 1.00 0.00 C ATOM 695 O LEU A 47 13.899 -7.031 -1.426 1.00 0.00 O ATOM 696 CB LEU A 47 16.911 -5.521 -1.549 1.00 0.00 C ATOM 697 CG LEU A 47 17.625 -4.793 -2.689 1.00 0.00 C ATOM 698 CD1 LEU A 47 19.143 -4.950 -2.574 1.00 0.00 C ATOM 699 CD2 LEU A 47 17.102 -5.258 -4.050 1.00 0.00 C ATOM 0 H LEU A 47 16.121 -3.697 -0.055 1.00 0.00 H new ATOM 0 HA LEU A 47 15.032 -5.025 -2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.435 -5.300 -0.619 1.00 0.00 H new ATOM 0 HB3 LEU A 47 17.000 -6.594 -1.718 1.00 0.00 H new ATOM 0 HG LEU A 47 17.404 -3.729 -2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 47 19.627 -4.423 -3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.481 -4.531 -1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 47 19.404 -6.007 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.626 -4.725 -4.843 1.00 0.00 H new ATOM 0 HD22 LEU A 47 17.273 -6.329 -4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 47 16.034 -5.052 -4.119 1.00 0.00 H new ATOM 709 N LEU A 48 14.756 -6.441 0.582 1.00 0.00 N ATOM 710 CA LEU A 48 14.043 -7.473 1.315 1.00 0.00 C ATOM 711 C LEU A 48 12.542 -7.336 1.050 1.00 0.00 C ATOM 712 O LEU A 48 11.938 -8.203 0.421 1.00 0.00 O ATOM 713 CB LEU A 48 14.412 -7.428 2.799 1.00 0.00 C ATOM 714 CG LEU A 48 14.415 -8.773 3.530 1.00 0.00 C ATOM 715 CD1 LEU A 48 15.753 -9.492 3.349 1.00 0.00 C ATOM 716 CD2 LEU A 48 14.055 -8.595 5.006 1.00 0.00 C ATOM 0 H LEU A 48 15.352 -5.845 1.156 1.00 0.00 H new ATOM 0 HA LEU A 48 14.340 -8.462 0.966 1.00 0.00 H new ATOM 0 HB2 LEU A 48 15.403 -6.983 2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 48 13.714 -6.762 3.307 1.00 0.00 H new ATOM 0 HG LEU A 48 13.647 -9.406 3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 48 15.729 -10.445 3.878 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.930 -9.670 2.288 1.00 0.00 H new ATOM 0 HD13 LEU A 48 16.556 -8.874 3.751 1.00 0.00 H new ATOM 0 HD21 LEU A 48 14.064 -9.565 5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 48 14.783 -7.937 5.481 1.00 0.00 H new ATOM 0 HD23 LEU A 48 13.061 -8.155 5.088 1.00 0.00 H new ATOM 726 N VAL A 49 11.984 -6.240 1.544 1.00 0.00 N ATOM 727 CA VAL A 49 10.566 -5.979 1.368 1.00 0.00 C ATOM 728 C VAL A 49 10.385 -4.738 0.491 1.00 0.00 C ATOM 729 O VAL A 49 11.259 -3.874 0.445 1.00 0.00 O ATOM 730 CB VAL A 49 9.884 -5.851 2.732 1.00 0.00 C ATOM 731 CG1 VAL A 49 10.068 -7.126 3.558 1.00 0.00 C ATOM 732 CG2 VAL A 49 10.401 -4.627 3.491 1.00 0.00 C ATOM 0 H VAL A 49 12.488 -5.523 2.066 1.00 0.00 H new ATOM 0 HA VAL A 49 10.085 -6.812 0.856 1.00 0.00 H new ATOM 0 HB VAL A 49 8.816 -5.713 2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.574 -7.009 4.523 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.630 -7.971 3.026 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.131 -7.308 3.715 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.900 -4.559 4.457 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.476 -4.722 3.645 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.196 -3.727 2.912 1.00 0.00 H new ATOM 740 N LYS A 50 9.245 -4.690 -0.182 1.00 0.00 N ATOM 741 CA LYS A 50 8.938 -3.569 -1.055 1.00 0.00 C ATOM 742 C LYS A 50 7.514 -3.085 -0.775 1.00 0.00 C ATOM 743 O LYS A 50 6.683 -3.844 -0.278 1.00 0.00 O ATOM 744 CB LYS A 50 9.184 -3.946 -2.517 1.00 0.00 C ATOM 745 CG LYS A 50 10.438 -3.257 -3.059 1.00 0.00 C ATOM 746 CD LYS A 50 11.192 -4.172 -4.026 1.00 0.00 C ATOM 747 CE LYS A 50 12.606 -3.649 -4.285 1.00 0.00 C ATOM 748 NZ LYS A 50 13.225 -4.370 -5.420 1.00 0.00 N ATOM 0 H LYS A 50 8.523 -5.409 -0.141 1.00 0.00 H new ATOM 0 HA LYS A 50 9.605 -2.732 -0.850 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.293 -5.027 -2.604 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.321 -3.663 -3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.159 -2.335 -3.568 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.091 -2.979 -2.232 1.00 0.00 H new ATOM 0 HD2 LYS A 50 11.243 -5.180 -3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.647 -4.240 -4.968 1.00 0.00 H new ATOM 0 HE2 LYS A 50 12.571 -2.581 -4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 50 13.216 -3.774 -3.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 14.184 -4.003 -5.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.275 -5.385 -5.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.651 -4.229 -6.276 1.00 0.00 H new ATOM 761 N TYR A 51 7.276 -1.825 -1.107 1.00 0.00 N ATOM 762 CA TYR A 51 5.967 -1.230 -0.897 1.00 0.00 C ATOM 763 C TYR A 51 5.443 -0.590 -2.184 1.00 0.00 C ATOM 764 O TYR A 51 6.213 -0.019 -2.956 1.00 0.00 O ATOM 765 CB TYR A 51 6.163 -0.140 0.158 1.00 0.00 C ATOM 766 CG TYR A 51 6.929 -0.604 1.398 1.00 0.00 C ATOM 767 CD1 TYR A 51 6.694 -1.858 1.925 1.00 0.00 C ATOM 768 CD2 TYR A 51 7.855 0.231 1.990 1.00 0.00 C ATOM 769 CE1 TYR A 51 7.416 -2.295 3.092 1.00 0.00 C ATOM 770 CE2 TYR A 51 8.576 -0.206 3.157 1.00 0.00 C ATOM 771 CZ TYR A 51 8.321 -1.447 3.651 1.00 0.00 C ATOM 772 OH TYR A 51 9.002 -1.860 4.753 1.00 0.00 O ATOM 0 H TYR A 51 7.968 -1.199 -1.520 1.00 0.00 H new ATOM 0 HA TYR A 51 5.247 -1.987 -0.586 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.696 0.697 -0.294 1.00 0.00 H new ATOM 0 HB3 TYR A 51 5.186 0.233 0.466 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.969 -2.511 1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 51 8.039 1.212 1.578 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.243 -3.274 3.514 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.303 0.438 3.630 1.00 0.00 H new ATOM 0 HH TYR A 51 9.615 -1.152 5.043 1.00 0.00 H new ATOM 782 N VAL A 52 4.137 -0.706 -2.376 1.00 0.00 N ATOM 783 CA VAL A 52 3.502 -0.145 -3.557 1.00 0.00 C ATOM 784 C VAL A 52 2.326 0.735 -3.128 1.00 0.00 C ATOM 785 O VAL A 52 1.514 0.331 -2.298 1.00 0.00 O ATOM 786 CB VAL A 52 3.091 -1.267 -4.512 1.00 0.00 C ATOM 787 CG1 VAL A 52 2.088 -0.762 -5.552 1.00 0.00 C ATOM 788 CG2 VAL A 52 4.315 -1.888 -5.188 1.00 0.00 C ATOM 0 H VAL A 52 3.502 -1.180 -1.734 1.00 0.00 H new ATOM 0 HA VAL A 52 4.201 0.489 -4.103 1.00 0.00 H new ATOM 0 HB VAL A 52 2.602 -2.044 -3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.812 -1.579 -6.218 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.197 -0.389 -5.047 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.540 0.043 -6.132 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.995 -2.683 -5.862 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.844 -1.123 -5.756 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.979 -2.301 -4.429 1.00 0.00 H new ATOM 796 N CYS A 53 2.274 1.923 -3.713 1.00 0.00 N ATOM 797 CA CYS A 53 1.212 2.864 -3.402 1.00 0.00 C ATOM 798 C CYS A 53 0.485 3.215 -4.702 1.00 0.00 C ATOM 799 O CYS A 53 1.086 3.205 -5.775 1.00 0.00 O ATOM 800 CB CYS A 53 1.748 4.110 -2.695 1.00 0.00 C ATOM 801 SG CYS A 53 2.037 3.908 -0.899 1.00 0.00 S ATOM 0 H CYS A 53 2.950 2.255 -4.401 1.00 0.00 H new ATOM 0 HA CYS A 53 0.510 2.405 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.684 4.405 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.043 4.928 -2.846 1.00 0.00 H new ATOM 806 N CYS A 54 -0.798 3.516 -4.563 1.00 0.00 N ATOM 807 CA CYS A 54 -1.613 3.869 -5.713 1.00 0.00 C ATOM 808 C CYS A 54 -2.780 4.732 -5.228 1.00 0.00 C ATOM 809 O CYS A 54 -3.059 4.788 -4.031 1.00 0.00 O ATOM 810 CB CYS A 54 -2.095 2.629 -6.467 1.00 0.00 C ATOM 811 SG CYS A 54 -2.184 1.104 -5.459 1.00 0.00 S ATOM 0 H CYS A 54 -1.293 3.523 -3.671 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.014 4.436 -6.426 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.083 2.833 -6.880 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.428 2.452 -7.310 1.00 0.00 H new ATOM 816 N ASN A 55 -3.429 5.383 -6.182 1.00 0.00 N ATOM 817 CA ASN A 55 -4.559 6.240 -5.867 1.00 0.00 C ATOM 818 C ASN A 55 -5.792 5.753 -6.632 1.00 0.00 C ATOM 819 O ASN A 55 -6.315 6.463 -7.490 1.00 0.00 O ATOM 820 CB ASN A 55 -4.286 7.687 -6.282 1.00 0.00 C ATOM 821 CG ASN A 55 -3.929 7.773 -7.768 1.00 0.00 C ATOM 822 OD1 ASN A 55 -2.910 7.274 -8.217 1.00 0.00 O ATOM 823 ND2 ASN A 55 -4.822 8.431 -8.501 1.00 0.00 N ATOM 0 H ASN A 55 -3.194 5.334 -7.173 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.723 6.199 -4.790 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.165 8.299 -6.079 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.470 8.093 -5.684 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -4.675 8.543 -9.504 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -5.654 8.824 -8.060 1.00 0.00 H new ATOM 830 N THR A 56 -6.220 4.546 -6.294 1.00 0.00 N ATOM 831 CA THR A 56 -7.381 3.956 -6.938 1.00 0.00 C ATOM 832 C THR A 56 -8.170 3.106 -5.941 1.00 0.00 C ATOM 833 O THR A 56 -7.634 2.688 -4.915 1.00 0.00 O ATOM 834 CB THR A 56 -6.896 3.169 -8.157 1.00 0.00 C ATOM 835 OG1 THR A 56 -5.848 2.350 -7.647 1.00 0.00 O ATOM 836 CG2 THR A 56 -6.204 4.059 -9.191 1.00 0.00 C ATOM 0 H THR A 56 -5.783 3.960 -5.582 1.00 0.00 H new ATOM 0 HA THR A 56 -8.074 4.723 -7.283 1.00 0.00 H new ATOM 0 HB THR A 56 -7.742 2.663 -8.622 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.477 1.804 -8.372 1.00 0.00 H new ATOM 0 HG21 THR A 56 -5.879 3.451 -10.035 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.901 4.821 -9.539 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.338 4.540 -8.736 1.00 0.00 H new ATOM 843 N ASP A 57 -9.444 2.852 -6.247 1.00 0.00 N ATOM 844 CA ASP A 57 -10.296 2.060 -5.383 1.00 0.00 C ATOM 845 C ASP A 57 -9.801 0.621 -5.351 1.00 0.00 C ATOM 846 O ASP A 57 -9.542 0.029 -6.397 1.00 0.00 O ATOM 847 CB ASP A 57 -11.734 2.127 -5.888 1.00 0.00 C ATOM 848 CG ASP A 57 -12.531 3.173 -5.122 1.00 0.00 C ATOM 849 OD1 ASP A 57 -12.220 3.361 -3.926 1.00 0.00 O ATOM 850 OD2 ASP A 57 -13.437 3.766 -5.747 1.00 0.00 O ATOM 0 H ASP A 57 -9.902 3.189 -7.093 1.00 0.00 H new ATOM 0 HA ASP A 57 -10.263 2.457 -4.369 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.739 2.367 -6.951 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -12.208 1.151 -5.779 1.00 0.00 H new ATOM 856 N LYS A 58 -9.683 0.095 -4.141 1.00 0.00 N ATOM 857 CA LYS A 58 -9.221 -1.271 -3.961 1.00 0.00 C ATOM 858 C LYS A 58 -7.955 -1.490 -4.791 1.00 0.00 C ATOM 859 O LYS A 58 -7.875 -2.439 -5.570 1.00 0.00 O ATOM 860 CB LYS A 58 -10.343 -2.262 -4.278 1.00 0.00 C ATOM 861 CG LYS A 58 -10.401 -3.378 -3.233 1.00 0.00 C ATOM 862 CD LYS A 58 -10.247 -4.752 -3.888 1.00 0.00 C ATOM 863 CE LYS A 58 -8.771 -5.124 -4.041 1.00 0.00 C ATOM 864 NZ LYS A 58 -8.594 -6.097 -5.142 1.00 0.00 N ATOM 0 H LYS A 58 -9.899 0.590 -3.276 1.00 0.00 H new ATOM 0 HA LYS A 58 -8.954 -1.449 -2.919 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -11.298 -1.738 -4.309 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -10.184 -2.693 -5.267 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.611 -3.232 -2.496 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -11.349 -3.331 -2.698 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -10.755 -5.505 -3.285 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -10.728 -4.749 -4.866 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -8.183 -4.228 -4.241 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -8.398 -5.549 -3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -7.587 -6.339 -5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -9.140 -6.958 -4.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -8.931 -5.679 -6.033 1.00 0.00 H new ATOM 877 N CYS A 59 -6.996 -0.596 -4.597 1.00 0.00 N ATOM 878 CA CYS A 59 -5.737 -0.680 -5.318 1.00 0.00 C ATOM 879 C CYS A 59 -4.758 -1.505 -4.481 1.00 0.00 C ATOM 880 O CYS A 59 -4.096 -2.403 -4.999 1.00 0.00 O ATOM 881 CB CYS A 59 -5.180 0.707 -5.646 1.00 0.00 C ATOM 882 SG CYS A 59 -3.898 1.312 -4.489 1.00 0.00 S ATOM 0 H CYS A 59 -7.066 0.190 -3.951 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.896 -1.172 -6.278 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.761 0.686 -6.652 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.004 1.420 -5.659 1.00 0.00 H new ATOM 887 N ASN A 60 -4.696 -1.170 -3.200 1.00 0.00 N ATOM 888 CA ASN A 60 -3.808 -1.869 -2.286 1.00 0.00 C ATOM 889 C ASN A 60 -4.453 -3.192 -1.868 1.00 0.00 C ATOM 890 O ASN A 60 -3.910 -4.263 -2.135 1.00 0.00 O ATOM 891 CB ASN A 60 -3.559 -1.044 -1.022 1.00 0.00 C ATOM 892 CG ASN A 60 -4.743 -1.147 -0.058 1.00 0.00 C ATOM 893 OD1 ASN A 60 -5.886 -1.306 -0.453 1.00 0.00 O ATOM 894 ND2 ASN A 60 -4.406 -1.046 1.224 1.00 0.00 N ATOM 0 H ASN A 60 -5.246 -0.424 -2.774 1.00 0.00 H new ATOM 0 HA ASN A 60 -2.861 -2.038 -2.798 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -2.652 -1.393 -0.528 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -3.394 -0.001 -1.291 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.124 -1.101 1.946 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.429 -0.914 1.486 1.00 0.00 H new