USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 265 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 42 ASN :FLIP amide:sc= -37.6! C(o=-49!,f=-38!) USER MOD Set 1.2: A 49 THR OG1 : rot 149:sc= 0.00172 USER MOD Set 2.1: A 33 ASN : amide:sc= -19.2! C(o=-19!,f=-32!) USER MOD Set 2.2: A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLU N :NH3+ -110:sc= -0.0572 (180deg=-1.08) USER MOD Single : A 4 SER OG : rot -59:sc= 1.14 USER MOD Single : A 10 ASN :FLIP amide:sc= -1.08 F(o=-2.6,f=-1.1) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -108:sc= -5.89! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -131:sc= 0 (180deg=-0.124) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -75.8! C(o=-78!,f=-76!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.181 -3.769 -4.607 1.00 0.00 N ATOM 2 CA GLU A 1 7.594 -4.296 -3.318 1.00 0.00 C ATOM 3 C GLU A 1 9.120 -4.367 -3.239 1.00 0.00 C ATOM 4 O GLU A 1 9.677 -5.381 -2.820 1.00 0.00 O ATOM 5 CB GLU A 1 6.967 -5.668 -3.059 1.00 0.00 C ATOM 6 CG GLU A 1 7.443 -6.691 -4.092 1.00 0.00 C ATOM 7 CD GLU A 1 6.285 -7.153 -4.979 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.197 -6.744 -6.147 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.457 -7.966 -4.417 1.00 0.00 O ATOM 0 H1 GLU A 1 6.783 -2.816 -4.481 1.00 0.00 H new ATOM 0 H2 GLU A 1 8.004 -3.720 -5.242 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.460 -4.393 -5.022 1.00 0.00 H new ATOM 0 HA GLU A 1 7.240 -3.619 -2.540 1.00 0.00 H new ATOM 0 HB2 GLU A 1 7.229 -6.008 -2.057 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.881 -5.588 -3.095 1.00 0.00 H new ATOM 0 HG2 GLU A 1 8.226 -6.252 -4.710 1.00 0.00 H new ATOM 0 HG3 GLU A 1 7.882 -7.550 -3.584 1.00 0.00 H new ATOM 15 N CYS A 2 9.754 -3.277 -3.648 1.00 0.00 N ATOM 16 CA CYS A 2 11.205 -3.204 -3.628 1.00 0.00 C ATOM 17 C CYS A 2 11.761 -4.577 -4.010 1.00 0.00 C ATOM 18 O CYS A 2 11.899 -4.887 -5.192 1.00 0.00 O ATOM 19 CB CYS A 2 11.730 -2.733 -2.270 1.00 0.00 C ATOM 20 SG CYS A 2 13.513 -2.323 -2.236 1.00 0.00 S ATOM 0 H CYS A 2 9.289 -2.438 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 2 11.544 -2.462 -4.351 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.164 -1.854 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.536 -3.511 -1.532 1.00 0.00 H new ATOM 24 N GLU A 3 12.066 -5.362 -2.987 1.00 0.00 N ATOM 25 CA GLU A 3 12.604 -6.694 -3.201 1.00 0.00 C ATOM 26 C GLU A 3 11.812 -7.723 -2.391 1.00 0.00 C ATOM 27 O GLU A 3 12.069 -8.922 -2.483 1.00 0.00 O ATOM 28 CB GLU A 3 14.092 -6.748 -2.849 1.00 0.00 C ATOM 29 CG GLU A 3 14.876 -7.537 -3.900 1.00 0.00 C ATOM 30 CD GLU A 3 15.361 -8.872 -3.334 1.00 0.00 C ATOM 31 OE1 GLU A 3 16.213 -8.891 -2.432 1.00 0.00 O ATOM 32 OE2 GLU A 3 14.821 -9.917 -3.863 1.00 0.00 O ATOM 0 H GLU A 3 11.951 -5.101 -2.008 1.00 0.00 H new ATOM 0 HA GLU A 3 12.505 -6.938 -4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.489 -5.736 -2.778 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.221 -7.211 -1.871 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.246 -7.715 -4.771 1.00 0.00 H new ATOM 0 HG3 GLU A 3 15.730 -6.950 -4.239 1.00 0.00 H new ATOM 38 N SER A 4 10.864 -7.215 -1.616 1.00 0.00 N ATOM 39 CA SER A 4 10.033 -8.076 -0.791 1.00 0.00 C ATOM 40 C SER A 4 9.954 -7.517 0.632 1.00 0.00 C ATOM 41 O SER A 4 9.878 -8.277 1.596 1.00 0.00 O ATOM 42 CB SER A 4 10.571 -9.508 -0.771 1.00 0.00 C ATOM 43 OG SER A 4 9.935 -10.302 0.227 1.00 0.00 O ATOM 0 H SER A 4 10.653 -6.220 -1.542 1.00 0.00 H new ATOM 0 HA SER A 4 9.032 -8.101 -1.222 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.421 -9.966 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.646 -9.489 -0.589 1.00 0.00 H new ATOM 0 HG SER A 4 10.084 -9.900 1.108 1.00 0.00 H new ATOM 48 N GLY A 5 9.975 -6.196 0.717 1.00 0.00 N ATOM 49 CA GLY A 5 9.907 -5.528 2.006 1.00 0.00 C ATOM 50 C GLY A 5 8.811 -4.460 2.013 1.00 0.00 C ATOM 51 O GLY A 5 8.783 -3.588 1.144 1.00 0.00 O ATOM 0 H GLY A 5 10.038 -5.569 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.711 -6.260 2.789 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.869 -5.068 2.233 1.00 0.00 H new ATOM 55 N PRO A 6 7.913 -4.565 3.028 1.00 0.00 N ATOM 56 CA PRO A 6 6.818 -3.618 3.160 1.00 0.00 C ATOM 57 C PRO A 6 7.316 -2.274 3.693 1.00 0.00 C ATOM 58 O PRO A 6 8.425 -2.183 4.218 1.00 0.00 O ATOM 59 CB PRO A 6 5.823 -4.294 4.088 1.00 0.00 C ATOM 60 CG PRO A 6 6.600 -5.384 4.809 1.00 0.00 C ATOM 61 CD PRO A 6 7.916 -5.582 4.074 1.00 0.00 C ATOM 0 HA PRO A 6 6.352 -3.379 2.204 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.402 -3.580 4.796 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.989 -4.715 3.527 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.781 -5.102 5.846 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.029 -6.312 4.826 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.766 -5.458 4.744 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.987 -6.584 3.652 1.00 0.00 H new ATOM 66 N CYS A 7 6.473 -1.263 3.541 1.00 0.00 N ATOM 67 CA CYS A 7 6.815 0.072 4.000 1.00 0.00 C ATOM 68 C CYS A 7 7.609 0.772 2.897 1.00 0.00 C ATOM 69 O CYS A 7 8.788 1.076 3.072 1.00 0.00 O ATOM 70 CB CYS A 7 7.585 0.036 5.322 1.00 0.00 C ATOM 71 SG CYS A 7 6.557 -0.292 6.801 1.00 0.00 S ATOM 0 H CYS A 7 5.554 -1.342 3.106 1.00 0.00 H new ATOM 0 HA CYS A 7 5.903 0.634 4.201 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.357 -0.731 5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.095 0.990 5.455 1.00 0.00 H new ATOM 75 N CYS A 8 6.932 1.008 1.782 1.00 0.00 N ATOM 76 CA CYS A 8 7.559 1.667 0.650 1.00 0.00 C ATOM 77 C CYS A 8 6.597 1.603 -0.537 1.00 0.00 C ATOM 78 O CYS A 8 5.878 0.619 -0.706 1.00 0.00 O ATOM 79 CB CYS A 8 8.918 1.047 0.317 1.00 0.00 C ATOM 80 SG CYS A 8 8.908 -0.104 -1.105 1.00 0.00 S ATOM 0 H CYS A 8 5.955 0.754 1.639 1.00 0.00 H new ATOM 0 HA CYS A 8 7.759 2.709 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.627 1.849 0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.284 0.515 1.195 1.00 0.00 H new ATOM 84 N ARG A 9 6.613 2.665 -1.330 1.00 0.00 N ATOM 85 CA ARG A 9 5.751 2.742 -2.497 1.00 0.00 C ATOM 86 C ARG A 9 6.359 1.955 -3.659 1.00 0.00 C ATOM 87 O ARG A 9 5.664 1.617 -4.616 1.00 0.00 O ATOM 88 CB ARG A 9 5.538 4.193 -2.929 1.00 0.00 C ATOM 89 CG ARG A 9 6.079 5.164 -1.877 1.00 0.00 C ATOM 90 CD ARG A 9 7.530 5.544 -2.177 1.00 0.00 C ATOM 91 NE ARG A 9 8.101 6.299 -1.040 1.00 0.00 N ATOM 92 CZ ARG A 9 9.034 7.267 -1.166 1.00 0.00 C ATOM 93 NH1 ARG A 9 9.510 7.606 -2.384 1.00 0.00 N ATOM 94 NH2 ARG A 9 9.474 7.878 -0.081 1.00 0.00 N ATOM 0 H ARG A 9 7.210 3.480 -1.187 1.00 0.00 H new ATOM 0 HA ARG A 9 4.787 2.310 -2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.037 4.369 -3.882 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.475 4.377 -3.086 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.461 6.062 -1.854 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.016 4.708 -0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.119 4.646 -2.360 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.577 6.146 -3.084 1.00 0.00 H new ATOM 0 HE ARG A 9 7.769 6.074 -0.102 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.165 7.130 -3.217 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.215 8.338 -2.470 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.109 7.617 0.835 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.179 8.611 -0.159 1.00 0.00 H new ATOM 104 N ASN A 10 7.651 1.685 -3.538 1.00 0.00 N ATOM 105 CA ASN A 10 8.361 0.945 -4.567 1.00 0.00 C ATOM 106 C ASN A 10 9.669 0.402 -3.989 1.00 0.00 C ATOM 107 O ASN A 10 10.073 -0.718 -4.299 1.00 0.00 O ATOM 108 CB ASN A 10 8.707 1.846 -5.755 1.00 0.00 C ATOM 109 CG ASN A 10 9.644 2.977 -5.330 1.00 0.00 C ATOM 110 OD1 ASN A 10 9.084 3.865 -4.513 1.00 0.00 O flip ATOM 111 ND2 ASN A 10 10.799 3.040 -5.718 1.00 0.00 N flip ATOM 0 H ASN A 10 8.224 1.966 -2.742 1.00 0.00 H new ATOM 0 HA ASN A 10 7.715 0.135 -4.905 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.178 1.254 -6.540 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.793 2.265 -6.177 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.166 2.324 -6.345 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.398 3.808 -5.415 1.00 0.00 H new ATOM 117 N CYS A 11 10.297 1.222 -3.157 1.00 0.00 N ATOM 118 CA CYS A 11 11.551 0.839 -2.532 1.00 0.00 C ATOM 119 C CYS A 11 12.096 2.047 -1.767 1.00 0.00 C ATOM 120 O CYS A 11 13.299 2.302 -1.778 1.00 0.00 O ATOM 121 CB CYS A 11 12.556 0.313 -3.558 1.00 0.00 C ATOM 122 SG CYS A 11 13.946 -0.645 -2.851 1.00 0.00 S ATOM 0 H CYS A 11 9.960 2.150 -2.902 1.00 0.00 H new ATOM 0 HA CYS A 11 11.377 0.018 -1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.027 -0.316 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 11 12.962 1.158 -4.114 1.00 0.00 H new ATOM 126 N LYS A 12 11.183 2.758 -1.121 1.00 0.00 N ATOM 127 CA LYS A 12 11.556 3.933 -0.353 1.00 0.00 C ATOM 128 C LYS A 12 10.403 4.317 0.576 1.00 0.00 C ATOM 129 O LYS A 12 9.734 5.326 0.357 1.00 0.00 O ATOM 130 CB LYS A 12 11.999 5.064 -1.283 1.00 0.00 C ATOM 131 CG LYS A 12 13.509 5.294 -1.188 1.00 0.00 C ATOM 132 CD LYS A 12 13.819 6.621 -0.494 1.00 0.00 C ATOM 133 CE LYS A 12 15.285 7.012 -0.688 1.00 0.00 C ATOM 134 NZ LYS A 12 15.970 7.123 0.619 1.00 0.00 N ATOM 0 H LYS A 12 10.186 2.543 -1.114 1.00 0.00 H new ATOM 0 HA LYS A 12 12.417 3.716 0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.729 4.821 -2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.471 5.981 -1.023 1.00 0.00 H new ATOM 0 HG2 LYS A 12 13.971 4.475 -0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.944 5.292 -2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.174 7.404 -0.894 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.599 6.539 0.570 1.00 0.00 H new ATOM 0 HE2 LYS A 12 15.787 6.268 -1.306 1.00 0.00 H new ATOM 0 HE3 LYS A 12 15.347 7.962 -1.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.964 7.389 0.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.501 7.850 1.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 15.927 6.208 1.112 1.00 0.00 H new ATOM 143 N PHE A 13 10.205 3.492 1.593 1.00 0.00 N ATOM 144 CA PHE A 13 9.144 3.733 2.557 1.00 0.00 C ATOM 145 C PHE A 13 8.442 5.063 2.278 1.00 0.00 C ATOM 146 O PHE A 13 9.093 6.100 2.157 1.00 0.00 O ATOM 147 CB PHE A 13 9.800 3.795 3.938 1.00 0.00 C ATOM 148 CG PHE A 13 8.894 3.329 5.079 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.546 3.491 4.987 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.434 2.753 6.185 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.704 3.059 6.045 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.593 2.320 7.244 1.00 0.00 C ATOM 153 CZ PHE A 13 7.246 2.482 7.152 1.00 0.00 C ATOM 0 H PHE A 13 10.761 2.656 1.771 1.00 0.00 H new ATOM 0 HA PHE A 13 8.399 2.940 2.496 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.701 3.181 3.929 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.115 4.820 4.133 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.116 3.949 4.108 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.504 2.624 6.259 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.634 3.188 5.972 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.023 1.862 8.122 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.606 2.153 7.957 1.00 0.00 H new ATOM 162 N LEU A 14 7.122 4.990 2.183 1.00 0.00 N ATOM 163 CA LEU A 14 6.324 6.175 1.921 1.00 0.00 C ATOM 164 C LEU A 14 6.052 6.904 3.238 1.00 0.00 C ATOM 165 O LEU A 14 6.889 7.671 3.712 1.00 0.00 O ATOM 166 CB LEU A 14 5.056 5.808 1.148 1.00 0.00 C ATOM 167 CG LEU A 14 4.814 4.313 0.929 1.00 0.00 C ATOM 168 CD1 LEU A 14 4.365 3.634 2.223 1.00 0.00 C ATOM 169 CD2 LEU A 14 3.824 4.079 -0.215 1.00 0.00 C ATOM 0 H LEU A 14 6.586 4.128 2.283 1.00 0.00 H new ATOM 0 HA LEU A 14 6.871 6.867 1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.198 6.221 1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.094 6.296 0.174 1.00 0.00 H new ATOM 0 HG LEU A 14 5.758 3.854 0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.200 2.572 2.039 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.136 3.755 2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.438 4.090 2.571 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.670 3.008 -0.350 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.873 4.555 0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.223 4.506 -1.135 1.00 0.00 H new ATOM 180 N LYS A 15 4.878 6.638 3.793 1.00 0.00 N ATOM 181 CA LYS A 15 4.485 7.258 5.046 1.00 0.00 C ATOM 182 C LYS A 15 3.297 6.496 5.638 1.00 0.00 C ATOM 183 O LYS A 15 2.147 6.885 5.445 1.00 0.00 O ATOM 184 CB LYS A 15 4.217 8.751 4.844 1.00 0.00 C ATOM 185 CG LYS A 15 3.186 8.979 3.738 1.00 0.00 C ATOM 186 CD LYS A 15 2.220 10.105 4.113 1.00 0.00 C ATOM 187 CE LYS A 15 1.040 9.568 4.924 1.00 0.00 C ATOM 188 NZ LYS A 15 0.030 10.628 5.136 1.00 0.00 N ATOM 0 H LYS A 15 4.187 6.001 3.397 1.00 0.00 H new ATOM 0 HA LYS A 15 5.297 7.197 5.771 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.859 9.189 5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.147 9.260 4.590 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.695 9.227 2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.628 8.060 3.561 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.747 10.864 4.691 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.853 10.591 3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.587 8.725 4.402 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.392 9.196 5.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.764 10.246 5.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.462 11.420 5.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.319 10.964 4.216 1.00 0.00 H new ATOM 197 N GLU A 16 3.618 5.424 6.346 1.00 0.00 N ATOM 198 CA GLU A 16 2.593 4.603 6.967 1.00 0.00 C ATOM 199 C GLU A 16 1.214 5.236 6.770 1.00 0.00 C ATOM 200 O GLU A 16 0.955 6.333 7.261 1.00 0.00 O ATOM 201 CB GLU A 16 2.889 4.386 8.453 1.00 0.00 C ATOM 202 CG GLU A 16 4.027 3.381 8.645 1.00 0.00 C ATOM 203 CD GLU A 16 4.469 3.326 10.109 1.00 0.00 C ATOM 204 OE1 GLU A 16 3.798 2.689 10.934 1.00 0.00 O ATOM 205 OE2 GLU A 16 5.551 3.974 10.376 1.00 0.00 O ATOM 0 H GLU A 16 4.574 5.105 6.504 1.00 0.00 H new ATOM 0 HA GLU A 16 2.596 3.626 6.483 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.156 5.336 8.917 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.992 4.026 8.957 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.702 2.392 8.322 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.873 3.659 8.016 1.00 0.00 H new ATOM 211 N GLY A 17 0.366 4.518 6.048 1.00 0.00 N ATOM 212 CA GLY A 17 -0.979 4.996 5.780 1.00 0.00 C ATOM 213 C GLY A 17 -1.253 5.045 4.275 1.00 0.00 C ATOM 214 O GLY A 17 -2.307 5.515 3.847 1.00 0.00 O ATOM 0 H GLY A 17 0.585 3.609 5.641 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.704 4.342 6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.108 5.989 6.210 1.00 0.00 H new ATOM 218 N THR A 18 -0.287 4.553 3.514 1.00 0.00 N ATOM 219 CA THR A 18 -0.411 4.534 2.066 1.00 0.00 C ATOM 220 C THR A 18 -1.192 3.299 1.613 1.00 0.00 C ATOM 221 O THR A 18 -0.611 2.236 1.402 1.00 0.00 O ATOM 222 CB THR A 18 0.996 4.616 1.470 1.00 0.00 C ATOM 223 OG1 THR A 18 1.858 4.488 2.597 1.00 0.00 O ATOM 224 CG2 THR A 18 1.315 6.004 0.912 1.00 0.00 C ATOM 0 H THR A 18 0.585 4.164 3.873 1.00 0.00 H new ATOM 0 HA THR A 18 -0.982 5.390 1.707 1.00 0.00 H new ATOM 0 HB THR A 18 1.099 3.874 0.678 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.278 5.353 2.788 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.325 6.008 0.501 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.602 6.253 0.126 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.246 6.742 1.711 1.00 0.00 H new ATOM 232 N ILE A 19 -2.498 3.481 1.477 1.00 0.00 N ATOM 233 CA ILE A 19 -3.364 2.395 1.053 1.00 0.00 C ATOM 234 C ILE A 19 -3.013 1.999 -0.382 1.00 0.00 C ATOM 235 O ILE A 19 -2.812 2.860 -1.236 1.00 0.00 O ATOM 236 CB ILE A 19 -4.833 2.775 1.244 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.675 2.331 0.046 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.980 4.272 1.524 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.631 3.442 -0.394 1.00 0.00 C ATOM 0 H ILE A 19 -2.977 4.364 1.653 1.00 0.00 H new ATOM 0 HA ILE A 19 -3.203 1.515 1.675 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.212 2.245 2.118 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.021 2.060 -0.783 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.244 1.439 0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.034 4.516 1.656 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.432 4.528 2.431 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.578 4.840 0.685 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.218 3.101 -1.247 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.300 3.694 0.429 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.057 4.324 -0.678 1.00 0.00 H new ATOM 250 N CYS A 20 -2.950 0.694 -0.604 1.00 0.00 N ATOM 251 CA CYS A 20 -2.627 0.173 -1.922 1.00 0.00 C ATOM 252 C CYS A 20 -3.450 0.941 -2.958 1.00 0.00 C ATOM 253 O CYS A 20 -2.956 1.887 -3.570 1.00 0.00 O ATOM 254 CB CYS A 20 -2.867 -1.336 -2.007 1.00 0.00 C ATOM 255 SG CYS A 20 -3.333 -1.945 -3.670 1.00 0.00 S ATOM 0 H CYS A 20 -3.117 -0.018 0.107 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.566 0.318 -2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.962 -1.853 -1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.654 -1.605 -1.303 1.00 0.00 H new ATOM 259 N LYS A 21 -4.691 0.507 -3.121 1.00 0.00 N ATOM 260 CA LYS A 21 -5.587 1.143 -4.071 1.00 0.00 C ATOM 261 C LYS A 21 -6.978 1.273 -3.446 1.00 0.00 C ATOM 262 O LYS A 21 -7.610 0.271 -3.118 1.00 0.00 O ATOM 263 CB LYS A 21 -5.580 0.387 -5.402 1.00 0.00 C ATOM 264 CG LYS A 21 -4.153 0.224 -5.932 1.00 0.00 C ATOM 265 CD LYS A 21 -3.917 -1.200 -6.437 1.00 0.00 C ATOM 266 CE LYS A 21 -3.991 -1.257 -7.965 1.00 0.00 C ATOM 267 NZ LYS A 21 -2.758 -1.858 -8.522 1.00 0.00 N ATOM 0 H LYS A 21 -5.097 -0.278 -2.611 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.245 2.152 -4.301 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.037 -0.594 -5.270 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.184 0.924 -6.133 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.978 0.934 -6.740 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.439 0.457 -5.142 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.941 -1.552 -6.103 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.661 -1.870 -6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.858 -1.842 -8.271 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.126 -0.253 -8.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.825 -1.889 -9.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.936 -1.284 -8.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.645 -2.824 -8.153 1.00 0.00 H new ATOM 276 N ARG A 22 -7.412 2.516 -3.301 1.00 0.00 N ATOM 277 CA ARG A 22 -8.716 2.791 -2.721 1.00 0.00 C ATOM 278 C ARG A 22 -9.824 2.238 -3.620 1.00 0.00 C ATOM 279 O ARG A 22 -10.683 2.986 -4.084 1.00 0.00 O ATOM 280 CB ARG A 22 -8.928 4.294 -2.528 1.00 0.00 C ATOM 281 CG ARG A 22 -10.328 4.586 -1.984 1.00 0.00 C ATOM 282 CD ARG A 22 -10.833 3.426 -1.122 1.00 0.00 C ATOM 283 NE ARG A 22 -9.881 3.165 -0.019 1.00 0.00 N ATOM 284 CZ ARG A 22 -10.220 3.151 1.287 1.00 0.00 C ATOM 285 NH1 ARG A 22 -11.495 3.385 1.666 1.00 0.00 N ATOM 286 NH2 ARG A 22 -9.288 2.906 2.189 1.00 0.00 N ATOM 0 H ARG A 22 -6.884 3.344 -3.575 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.755 2.302 -1.747 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.178 4.685 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.789 4.809 -3.478 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -10.309 5.502 -1.393 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.016 4.755 -2.812 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.816 3.664 -0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.949 2.531 -1.733 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.907 2.984 -0.262 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.209 3.574 0.963 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.743 3.373 2.655 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.327 2.731 1.895 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.529 2.892 3.180 1.00 0.00 H new ATOM 296 N ALA A 23 -9.767 0.933 -3.840 1.00 0.00 N ATOM 297 CA ALA A 23 -10.755 0.271 -4.675 1.00 0.00 C ATOM 298 C ALA A 23 -12.124 0.911 -4.442 1.00 0.00 C ATOM 299 O ALA A 23 -12.752 1.405 -5.379 1.00 0.00 O ATOM 300 CB ALA A 23 -10.754 -1.229 -4.376 1.00 0.00 C ATOM 0 H ALA A 23 -9.052 0.316 -3.455 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.509 0.393 -5.730 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.495 -1.725 -5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.767 -1.641 -4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.999 -1.391 -3.326 1.00 0.00 H new ATOM 306 N ARG A 24 -12.550 0.883 -3.187 1.00 0.00 N ATOM 307 CA ARG A 24 -13.834 1.455 -2.820 1.00 0.00 C ATOM 308 C ARG A 24 -14.170 2.637 -3.731 1.00 0.00 C ATOM 309 O ARG A 24 -15.341 2.915 -3.986 1.00 0.00 O ATOM 310 CB ARG A 24 -13.830 1.927 -1.364 1.00 0.00 C ATOM 311 CG ARG A 24 -14.393 0.848 -0.436 1.00 0.00 C ATOM 312 CD ARG A 24 -14.099 1.178 1.029 1.00 0.00 C ATOM 313 NE ARG A 24 -12.644 1.095 1.285 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.102 0.708 2.460 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.893 0.365 3.498 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.789 0.671 2.577 1.00 0.00 N ATOM 0 H ARG A 24 -12.028 0.473 -2.412 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.589 0.677 -2.937 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.813 2.177 -1.062 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.423 2.837 -1.271 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.469 0.761 -0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.957 -0.118 -0.689 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.461 2.179 1.265 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.631 0.485 1.680 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.010 1.346 0.526 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.908 0.397 3.398 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.476 0.074 4.382 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.199 0.932 1.787 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.363 0.381 3.457 1.00 0.00 H new ATOM 326 N GLY A 25 -13.121 3.300 -4.197 1.00 0.00 N ATOM 327 CA GLY A 25 -13.291 4.446 -5.075 1.00 0.00 C ATOM 328 C GLY A 25 -12.173 4.507 -6.117 1.00 0.00 C ATOM 329 O GLY A 25 -12.437 4.486 -7.318 1.00 0.00 O ATOM 0 H GLY A 25 -12.151 3.066 -3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.257 4.385 -5.576 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.295 5.363 -4.486 1.00 0.00 H new ATOM 333 N ASP A 26 -10.947 4.583 -5.620 1.00 0.00 N ATOM 334 CA ASP A 26 -9.788 4.649 -6.493 1.00 0.00 C ATOM 335 C ASP A 26 -8.515 4.515 -5.654 1.00 0.00 C ATOM 336 O ASP A 26 -8.347 5.216 -4.659 1.00 0.00 O ATOM 337 CB ASP A 26 -9.730 5.987 -7.232 1.00 0.00 C ATOM 338 CG ASP A 26 -8.683 6.065 -8.346 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.904 5.577 -9.464 1.00 0.00 O ATOM 340 OD2 ASP A 26 -7.588 6.666 -8.024 1.00 0.00 O ATOM 0 H ASP A 26 -10.731 4.600 -4.623 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.866 3.840 -7.219 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -10.711 6.191 -7.661 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -9.528 6.777 -6.508 1.00 0.00 H new ATOM 345 N ASP A 27 -7.650 3.610 -6.089 1.00 0.00 N ATOM 346 CA ASP A 27 -6.398 3.375 -5.391 1.00 0.00 C ATOM 347 C ASP A 27 -5.850 4.708 -4.873 1.00 0.00 C ATOM 348 O ASP A 27 -6.083 5.754 -5.477 1.00 0.00 O ATOM 349 CB ASP A 27 -5.352 2.765 -6.325 1.00 0.00 C ATOM 350 CG ASP A 27 -4.486 3.779 -7.076 1.00 0.00 C ATOM 351 OD1 ASP A 27 -4.773 4.133 -8.230 1.00 0.00 O ATOM 352 OD2 ASP A 27 -3.464 4.214 -6.421 1.00 0.00 O ATOM 0 H ASP A 27 -7.792 3.031 -6.916 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.594 2.685 -4.570 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.700 2.115 -5.741 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.861 2.134 -7.054 1.00 0.00 H new ATOM 357 N MET A 28 -5.133 4.626 -3.762 1.00 0.00 N ATOM 358 CA MET A 28 -4.551 5.811 -3.158 1.00 0.00 C ATOM 359 C MET A 28 -3.023 5.758 -3.208 1.00 0.00 C ATOM 360 O MET A 28 -2.400 6.454 -4.008 1.00 0.00 O ATOM 361 CB MET A 28 -5.011 5.920 -1.703 1.00 0.00 C ATOM 362 CG MET A 28 -6.537 5.870 -1.604 1.00 0.00 C ATOM 363 SD MET A 28 -7.249 7.281 -2.433 1.00 0.00 S ATOM 364 CE MET A 28 -6.998 8.532 -1.185 1.00 0.00 C ATOM 0 H MET A 28 -4.942 3.756 -3.264 1.00 0.00 H new ATOM 0 HA MET A 28 -4.884 6.684 -3.720 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.579 5.107 -1.120 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.646 6.852 -1.271 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.909 4.949 -2.052 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.842 5.861 -0.557 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.928 9.077 -1.024 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.688 8.059 -0.253 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.224 9.225 -1.515 1.00 0.00 H new ATOM 372 N ASP A 29 -2.463 4.925 -2.344 1.00 0.00 N ATOM 373 CA ASP A 29 -1.019 4.771 -2.280 1.00 0.00 C ATOM 374 C ASP A 29 -0.678 3.304 -2.014 1.00 0.00 C ATOM 375 O ASP A 29 -1.267 2.407 -2.614 1.00 0.00 O ATOM 376 CB ASP A 29 -0.427 5.609 -1.145 1.00 0.00 C ATOM 377 CG ASP A 29 -0.980 7.030 -1.032 1.00 0.00 C ATOM 378 OD1 ASP A 29 -0.726 7.884 -1.893 1.00 0.00 O ATOM 379 OD2 ASP A 29 -1.713 7.249 0.008 1.00 0.00 O ATOM 0 H ASP A 29 -2.983 4.349 -1.682 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.601 5.104 -3.230 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.603 5.091 -0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.653 5.666 -1.281 1.00 0.00 H new ATOM 384 N ASP A 30 0.273 3.105 -1.112 1.00 0.00 N ATOM 385 CA ASP A 30 0.700 1.762 -0.759 1.00 0.00 C ATOM 386 C ASP A 30 1.373 1.789 0.615 1.00 0.00 C ATOM 387 O ASP A 30 2.492 2.280 0.752 1.00 0.00 O ATOM 388 CB ASP A 30 1.713 1.221 -1.770 1.00 0.00 C ATOM 389 CG ASP A 30 2.423 2.289 -2.606 1.00 0.00 C ATOM 390 OD1 ASP A 30 2.492 3.463 -2.217 1.00 0.00 O ATOM 391 OD2 ASP A 30 2.926 1.865 -3.717 1.00 0.00 O ATOM 0 H ASP A 30 0.759 3.852 -0.616 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.181 1.120 -0.753 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.464 0.641 -1.234 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.201 0.534 -2.444 1.00 0.00 H new ATOM 396 N TYR A 31 0.661 1.257 1.598 1.00 0.00 N ATOM 397 CA TYR A 31 1.175 1.215 2.956 1.00 0.00 C ATOM 398 C TYR A 31 1.656 -0.192 3.317 1.00 0.00 C ATOM 399 O TYR A 31 0.903 -1.157 3.204 1.00 0.00 O ATOM 400 CB TYR A 31 0.002 1.588 3.864 1.00 0.00 C ATOM 401 CG TYR A 31 -0.369 0.505 4.879 1.00 0.00 C ATOM 402 CD1 TYR A 31 0.402 0.328 6.010 1.00 0.00 C ATOM 403 CD2 TYR A 31 -1.473 -0.294 4.664 1.00 0.00 C ATOM 404 CE1 TYR A 31 0.054 -0.692 6.965 1.00 0.00 C ATOM 405 CE2 TYR A 31 -1.822 -1.313 5.620 1.00 0.00 C ATOM 406 CZ TYR A 31 -1.041 -1.462 6.724 1.00 0.00 C ATOM 407 OH TYR A 31 -1.370 -2.424 7.626 1.00 0.00 O ATOM 0 H TYR A 31 -0.268 0.852 1.481 1.00 0.00 H new ATOM 0 HA TYR A 31 2.021 1.893 3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.248 2.505 4.400 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.869 1.805 3.245 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.266 0.954 6.179 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.076 -0.155 3.779 1.00 0.00 H new ATOM 0 HE1 TYR A 31 0.650 -0.842 7.853 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.684 -1.945 5.464 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.175 -2.894 7.324 1.00 0.00 H new ATOM 416 N CYS A 32 2.909 -0.264 3.743 1.00 0.00 N ATOM 417 CA CYS A 32 3.499 -1.536 4.122 1.00 0.00 C ATOM 418 C CYS A 32 2.411 -2.398 4.766 1.00 0.00 C ATOM 419 O CYS A 32 1.521 -1.879 5.439 1.00 0.00 O ATOM 420 CB CYS A 32 4.703 -1.349 5.048 1.00 0.00 C ATOM 421 SG CYS A 32 4.597 0.102 6.158 1.00 0.00 S ATOM 0 H CYS A 32 3.532 0.539 3.834 1.00 0.00 H new ATOM 0 HA CYS A 32 3.882 -2.040 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.819 -2.246 5.656 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.602 -1.258 4.438 1.00 0.00 H new ATOM 425 N ASN A 33 2.520 -3.699 4.539 1.00 0.00 N ATOM 426 CA ASN A 33 1.556 -4.636 5.089 1.00 0.00 C ATOM 427 C ASN A 33 2.301 -5.768 5.800 1.00 0.00 C ATOM 428 O ASN A 33 1.837 -6.907 5.816 1.00 0.00 O ATOM 429 CB ASN A 33 0.698 -5.256 3.984 1.00 0.00 C ATOM 430 CG ASN A 33 1.556 -6.069 3.014 1.00 0.00 C ATOM 431 OD1 ASN A 33 2.699 -6.401 3.283 1.00 0.00 O ATOM 432 ND2 ASN A 33 0.943 -6.371 1.873 1.00 0.00 N ATOM 0 H ASN A 33 3.261 -4.126 3.982 1.00 0.00 H new ATOM 0 HA ASN A 33 0.914 -4.092 5.782 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.063 -5.898 4.427 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.175 -4.469 3.440 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.431 -6.912 1.159 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.015 -6.062 1.712 1.00 0.00 H new ATOM 438 N GLY A 34 3.444 -5.415 6.368 1.00 0.00 N ATOM 439 CA GLY A 34 4.259 -6.387 7.079 1.00 0.00 C ATOM 440 C GLY A 34 4.532 -7.615 6.207 1.00 0.00 C ATOM 441 O GLY A 34 4.884 -8.677 6.717 1.00 0.00 O ATOM 0 H GLY A 34 3.826 -4.469 6.351 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.203 -5.929 7.374 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.752 -6.692 7.995 1.00 0.00 H new ATOM 445 N LYS A 35 4.360 -7.428 4.907 1.00 0.00 N ATOM 446 CA LYS A 35 4.583 -8.506 3.959 1.00 0.00 C ATOM 447 C LYS A 35 5.358 -7.969 2.755 1.00 0.00 C ATOM 448 O LYS A 35 6.399 -8.512 2.389 1.00 0.00 O ATOM 449 CB LYS A 35 3.259 -9.178 3.590 1.00 0.00 C ATOM 450 CG LYS A 35 3.097 -10.511 4.321 1.00 0.00 C ATOM 451 CD LYS A 35 1.674 -10.671 4.861 1.00 0.00 C ATOM 452 CE LYS A 35 0.745 -11.254 3.795 1.00 0.00 C ATOM 453 NZ LYS A 35 0.536 -12.701 4.024 1.00 0.00 N ATOM 0 H LYS A 35 4.068 -6.545 4.488 1.00 0.00 H new ATOM 0 HA LYS A 35 5.195 -9.288 4.408 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.429 -8.518 3.843 1.00 0.00 H new ATOM 0 HB3 LYS A 35 3.219 -9.343 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 35 3.327 -11.332 3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.810 -10.568 5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.684 -11.322 5.735 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.295 -9.703 5.189 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.213 -10.735 3.816 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.173 -11.095 2.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.097 -13.081 3.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.450 -13.195 3.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.108 -12.846 4.961 1.00 0.00 H new ATOM 462 N THR A 36 4.819 -6.909 2.170 1.00 0.00 N ATOM 463 CA THR A 36 5.448 -6.292 1.014 1.00 0.00 C ATOM 464 C THR A 36 4.997 -4.836 0.877 1.00 0.00 C ATOM 465 O THR A 36 3.951 -4.454 1.397 1.00 0.00 O ATOM 466 CB THR A 36 5.123 -7.146 -0.213 1.00 0.00 C ATOM 467 OG1 THR A 36 3.721 -7.379 -0.112 1.00 0.00 O ATOM 468 CG2 THR A 36 5.739 -8.544 -0.131 1.00 0.00 C ATOM 0 H THR A 36 3.954 -6.462 2.475 1.00 0.00 H new ATOM 0 HA THR A 36 6.532 -6.256 1.125 1.00 0.00 H new ATOM 0 HB THR A 36 5.481 -6.643 -1.111 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.425 -7.925 -0.870 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.479 -9.109 -1.026 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.823 -8.460 -0.058 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.355 -9.060 0.749 1.00 0.00 H new ATOM 476 N CYS A 37 5.811 -4.062 0.172 1.00 0.00 N ATOM 477 CA CYS A 37 5.509 -2.658 -0.041 1.00 0.00 C ATOM 478 C CYS A 37 5.064 -2.476 -1.493 1.00 0.00 C ATOM 479 O CYS A 37 5.793 -1.905 -2.304 1.00 0.00 O ATOM 480 CB CYS A 37 6.702 -1.764 0.306 1.00 0.00 C ATOM 481 SG CYS A 37 7.923 -1.556 -1.041 1.00 0.00 S ATOM 0 H CYS A 37 6.679 -4.382 -0.258 1.00 0.00 H new ATOM 0 HA CYS A 37 4.703 -2.352 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.330 -0.781 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.209 -2.181 1.176 1.00 0.00 H new ATOM 485 N ASP A 38 3.869 -2.973 -1.779 1.00 0.00 N ATOM 486 CA ASP A 38 3.319 -2.872 -3.120 1.00 0.00 C ATOM 487 C ASP A 38 1.810 -2.638 -3.031 1.00 0.00 C ATOM 488 O ASP A 38 1.021 -3.478 -3.460 1.00 0.00 O ATOM 489 CB ASP A 38 3.551 -4.164 -3.908 1.00 0.00 C ATOM 490 CG ASP A 38 3.050 -4.137 -5.353 1.00 0.00 C ATOM 491 OD1 ASP A 38 2.062 -4.804 -5.699 1.00 0.00 O ATOM 492 OD2 ASP A 38 3.726 -3.384 -6.152 1.00 0.00 O ATOM 0 H ASP A 38 3.267 -3.446 -1.105 1.00 0.00 H new ATOM 0 HA ASP A 38 3.815 -2.045 -3.627 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.619 -4.382 -3.913 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.061 -4.985 -3.384 1.00 0.00 H new ATOM 497 N CYS A 39 1.453 -1.491 -2.470 1.00 0.00 N ATOM 498 CA CYS A 39 0.053 -1.136 -2.319 1.00 0.00 C ATOM 499 C CYS A 39 -0.535 -1.974 -1.182 1.00 0.00 C ATOM 500 O CYS A 39 -1.672 -2.436 -1.271 1.00 0.00 O ATOM 501 CB CYS A 39 -0.722 -1.321 -3.625 1.00 0.00 C ATOM 502 SG CYS A 39 -1.567 -2.935 -3.794 1.00 0.00 S ATOM 0 H CYS A 39 2.110 -0.796 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.032 -0.078 -2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.465 -0.528 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.033 -1.198 -4.461 1.00 0.00 H new ATOM 506 N PRO A 40 0.285 -2.148 -0.112 1.00 0.00 N ATOM 507 CA PRO A 40 -0.142 -2.923 1.041 1.00 0.00 C ATOM 508 C PRO A 40 -1.139 -2.135 1.891 1.00 0.00 C ATOM 509 O PRO A 40 -0.965 -2.008 3.102 1.00 0.00 O ATOM 510 CB PRO A 40 1.140 -3.259 1.786 1.00 0.00 C ATOM 511 CG PRO A 40 2.184 -2.275 1.284 1.00 0.00 C ATOM 512 CD PRO A 40 1.637 -1.615 0.028 1.00 0.00 C ATOM 0 HA PRO A 40 -0.675 -3.832 0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.002 -3.166 2.863 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.447 -4.287 1.592 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.400 -1.526 2.046 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.121 -2.789 1.068 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.627 -0.529 0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.248 -1.853 -0.843 1.00 0.00 H new ATOM 517 N ARG A 41 -2.164 -1.624 1.223 1.00 0.00 N ATOM 518 CA ARG A 41 -3.189 -0.851 1.903 1.00 0.00 C ATOM 519 C ARG A 41 -4.310 -0.483 0.928 1.00 0.00 C ATOM 520 O ARG A 41 -4.460 0.681 0.561 1.00 0.00 O ATOM 521 CB ARG A 41 -2.606 0.429 2.506 1.00 0.00 C ATOM 522 CG ARG A 41 -3.586 1.066 3.494 1.00 0.00 C ATOM 523 CD ARG A 41 -2.915 2.190 4.284 1.00 0.00 C ATOM 524 NE ARG A 41 -3.928 2.940 5.059 1.00 0.00 N ATOM 525 CZ ARG A 41 -4.335 2.600 6.300 1.00 0.00 C ATOM 526 NH1 ARG A 41 -3.818 1.518 6.919 1.00 0.00 N ATOM 527 NH2 ARG A 41 -5.248 3.342 6.899 1.00 0.00 N ATOM 0 H ARG A 41 -2.306 -1.731 0.219 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.590 -1.467 2.708 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.669 0.202 3.014 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.374 1.137 1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.447 1.460 2.954 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.960 0.307 4.181 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.165 1.775 4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.395 2.863 3.603 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.345 3.765 4.628 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.114 0.950 6.449 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.132 1.269 7.857 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.634 4.158 6.424 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.567 3.100 7.837 1.00 0.00 H new ATOM 537 N ASN A 42 -5.068 -1.498 0.538 1.00 0.00 N ATOM 538 CA ASN A 42 -6.170 -1.295 -0.387 1.00 0.00 C ATOM 539 C ASN A 42 -7.338 -2.200 0.012 1.00 0.00 C ATOM 540 O ASN A 42 -7.901 -2.899 -0.829 1.00 0.00 O ATOM 541 CB ASN A 42 -5.762 -1.653 -1.818 1.00 0.00 C ATOM 542 CG ASN A 42 -5.076 -3.020 -1.866 1.00 0.00 C ATOM 543 OD1 ASN A 42 -4.327 -3.287 -0.800 1.00 0.00 O flip ATOM 544 ND2 ASN A 42 -5.217 -3.781 -2.809 1.00 0.00 N flip ATOM 0 H ASN A 42 -4.941 -2.462 0.846 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.455 -0.244 -0.346 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.643 -1.661 -2.460 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.089 -0.890 -2.210 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.807 -3.513 -3.597 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.745 -4.685 -2.810 1.00 0.00 H new ATOM 550 N PRO A 43 -7.675 -2.157 1.329 1.00 0.00 N ATOM 551 CA PRO A 43 -8.765 -2.964 1.849 1.00 0.00 C ATOM 552 C PRO A 43 -10.121 -2.380 1.447 1.00 0.00 C ATOM 553 O PRO A 43 -10.971 -2.131 2.301 1.00 0.00 O ATOM 554 CB PRO A 43 -8.551 -2.989 3.354 1.00 0.00 C ATOM 555 CG PRO A 43 -7.629 -1.822 3.664 1.00 0.00 C ATOM 556 CD PRO A 43 -7.030 -1.340 2.353 1.00 0.00 C ATOM 0 HA PRO A 43 -8.771 -3.976 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.498 -2.890 3.885 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.106 -3.933 3.669 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.181 -1.018 4.150 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.842 -2.130 4.353 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.225 -0.279 2.195 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.948 -1.470 2.340 1.00 0.00 H new ATOM 561 N HIS A 44 -10.280 -2.178 0.148 1.00 0.00 N ATOM 562 CA HIS A 44 -11.518 -1.627 -0.378 1.00 0.00 C ATOM 563 C HIS A 44 -12.226 -2.681 -1.231 1.00 0.00 C ATOM 564 O HIS A 44 -12.323 -3.842 -0.836 1.00 0.00 O ATOM 565 CB HIS A 44 -11.254 -0.327 -1.141 1.00 0.00 C ATOM 566 CG HIS A 44 -9.932 0.322 -0.808 1.00 0.00 C ATOM 567 ND1 HIS A 44 -9.022 0.950 -1.607 1.00 0.00 N flip ATOM 568 CD2 HIS A 44 -9.422 0.368 0.477 1.00 0.00 C flip ATOM 569 CE1 HIS A 44 -8.010 1.359 -0.849 1.00 0.00 C flip ATOM 570 NE2 HIS A 44 -8.256 0.999 0.443 1.00 0.00 N flip ATOM 0 H HIS A 44 -9.572 -2.386 -0.557 1.00 0.00 H new ATOM 0 HA HIS A 44 -12.184 -1.368 0.445 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -11.287 -0.532 -2.211 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -12.057 0.378 -0.927 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.893 -0.041 1.359 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.137 1.889 -1.199 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.650 1.183 1.243 1.00 0.00 H new ATOM 577 N LYS A 45 -12.704 -2.239 -2.385 1.00 0.00 N ATOM 578 CA LYS A 45 -13.401 -3.129 -3.297 1.00 0.00 C ATOM 579 C LYS A 45 -13.025 -4.578 -2.975 1.00 0.00 C ATOM 580 O LYS A 45 -13.821 -5.315 -2.396 1.00 0.00 O ATOM 581 CB LYS A 45 -13.127 -2.731 -4.749 1.00 0.00 C ATOM 582 CG LYS A 45 -13.699 -1.346 -5.054 1.00 0.00 C ATOM 583 CD LYS A 45 -15.105 -1.452 -5.649 1.00 0.00 C ATOM 584 CE LYS A 45 -15.051 -1.519 -7.176 1.00 0.00 C ATOM 585 NZ LYS A 45 -15.721 -2.746 -7.664 1.00 0.00 N ATOM 0 H LYS A 45 -12.622 -1.275 -2.709 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.479 -3.041 -3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.053 -2.734 -4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.568 -3.467 -5.421 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.731 -0.752 -4.140 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.044 -0.823 -5.751 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.602 -2.341 -5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.700 -0.593 -5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.534 -0.640 -7.602 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.014 -1.506 -7.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.676 -2.777 -8.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.243 -3.582 -7.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.716 -2.742 -7.361 1.00 0.00 H new ATOM 594 N GLY A 46 -11.812 -4.942 -3.366 1.00 0.00 N ATOM 595 CA GLY A 46 -11.322 -6.288 -3.126 1.00 0.00 C ATOM 596 C GLY A 46 -9.819 -6.281 -2.839 1.00 0.00 C ATOM 597 O GLY A 46 -9.201 -7.338 -2.726 1.00 0.00 O ATOM 0 H GLY A 46 -11.155 -4.328 -3.847 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.855 -6.728 -2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.527 -6.914 -3.994 1.00 0.00 H new ATOM 601 N PRO A 47 -9.262 -5.046 -2.724 1.00 0.00 N ATOM 602 CA PRO A 47 -7.843 -4.887 -2.452 1.00 0.00 C ATOM 603 C PRO A 47 -7.528 -5.203 -0.988 1.00 0.00 C ATOM 604 O PRO A 47 -8.360 -5.762 -0.276 1.00 0.00 O ATOM 605 CB PRO A 47 -7.528 -3.449 -2.831 1.00 0.00 C ATOM 606 CG PRO A 47 -8.864 -2.724 -2.860 1.00 0.00 C ATOM 607 CD PRO A 47 -9.964 -3.772 -2.851 1.00 0.00 C ATOM 0 HA PRO A 47 -7.224 -5.579 -3.023 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -6.852 -2.993 -2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.036 -3.400 -3.802 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.959 -2.064 -1.998 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.940 -2.099 -3.750 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.653 -3.615 -2.021 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.554 -3.735 -3.767 1.00 0.00 H new ATOM 612 N ALA A 48 -6.323 -4.830 -0.583 1.00 0.00 N ATOM 613 CA ALA A 48 -5.888 -5.066 0.784 1.00 0.00 C ATOM 614 C ALA A 48 -4.514 -5.740 0.767 1.00 0.00 C ATOM 615 O ALA A 48 -4.420 -6.963 0.679 1.00 0.00 O ATOM 616 CB ALA A 48 -6.938 -5.901 1.517 1.00 0.00 C ATOM 0 H ALA A 48 -5.635 -4.367 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.787 -4.124 1.323 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.612 -6.078 2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.887 -5.366 1.526 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.065 -6.856 1.007 1.00 0.00 H new ATOM 622 N THR A 49 -3.483 -4.912 0.851 1.00 0.00 N ATOM 623 CA THR A 49 -2.120 -5.413 0.848 1.00 0.00 C ATOM 624 C THR A 49 -1.365 -4.916 2.083 1.00 0.00 C ATOM 625 O THR A 49 -1.857 -5.032 3.203 1.00 0.00 O ATOM 626 CB THR A 49 -1.466 -4.995 -0.471 1.00 0.00 C ATOM 627 OG1 THR A 49 -2.208 -5.700 -1.464 1.00 0.00 O ATOM 628 CG2 THR A 49 -0.042 -5.535 -0.617 1.00 0.00 C ATOM 0 H THR A 49 -3.565 -3.898 0.922 1.00 0.00 H new ATOM 0 HA THR A 49 -2.099 -6.501 0.909 1.00 0.00 H new ATOM 0 HB THR A 49 -1.450 -3.907 -0.539 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.229 -5.175 -2.291 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.375 -5.209 -1.570 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.576 -5.157 0.198 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.061 -6.624 -0.583 1.00 0.00 H new TER 636 THR A 49