USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 1 SER N :NH3+ -167:sc= -0.0644 (180deg=-0.287) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 147:sc= -0.0283 (180deg=-0.37) USER MOD Single : A 9 LYS NZ :NH3+ -149:sc= 1.2 (180deg=0.269) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.0077) USER MOD Single : A 15 HIS : no HD1:sc= -1.3 K(o=-1.3,f=-2) USER MOD Single : A 26 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00346) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 165:sc= -0.431 (180deg=-0.687) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0466 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.00306 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.826 -4.171 -4.215 1.00 0.00 N ATOM 2 CA SER A 1 4.234 -5.425 -3.766 1.00 0.00 C ATOM 3 C SER A 1 2.777 -5.224 -3.360 1.00 0.00 C ATOM 4 O SER A 1 1.971 -6.152 -3.420 1.00 0.00 O ATOM 5 CB SER A 1 5.028 -5.997 -2.590 1.00 0.00 C ATOM 6 OG SER A 1 6.418 -6.005 -2.869 1.00 0.00 O ATOM 0 H1 SER A 1 5.732 -4.364 -4.688 1.00 0.00 H new ATOM 0 H2 SER A 1 4.180 -3.701 -4.881 1.00 0.00 H new ATOM 0 H3 SER A 1 4.989 -3.551 -3.396 1.00 0.00 H new ATOM 0 HA SER A 1 4.268 -6.131 -4.596 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.837 -5.404 -1.695 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.690 -7.012 -2.378 1.00 0.00 H new ATOM 0 HG SER A 1 6.904 -6.373 -2.102 1.00 0.00 H new ATOM 12 N GLU A 2 2.448 -4.004 -2.947 1.00 0.00 N ATOM 13 CA GLU A 2 1.088 -3.680 -2.530 1.00 0.00 C ATOM 14 C GLU A 2 0.202 -3.397 -3.739 1.00 0.00 C ATOM 15 O GLU A 2 -0.171 -2.252 -3.994 1.00 0.00 O ATOM 16 CB GLU A 2 1.093 -2.471 -1.592 1.00 0.00 C ATOM 17 CG GLU A 2 2.019 -2.630 -0.398 1.00 0.00 C ATOM 18 CD GLU A 2 1.684 -1.675 0.731 1.00 0.00 C ATOM 19 OE1 GLU A 2 0.504 -1.627 1.136 1.00 0.00 O ATOM 20 OE2 GLU A 2 2.602 -0.975 1.208 1.00 0.00 O ATOM 0 H GLU A 2 3.103 -3.224 -2.892 1.00 0.00 H new ATOM 0 HA GLU A 2 0.683 -4.541 -1.998 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.389 -1.586 -2.155 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.079 -2.296 -1.233 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.960 -3.655 -0.031 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.048 -2.464 -0.716 1.00 0.00 H new ATOM 27 N ASP A 3 -0.132 -4.448 -4.480 1.00 0.00 N ATOM 28 CA ASP A 3 -0.975 -4.314 -5.662 1.00 0.00 C ATOM 29 C ASP A 3 -2.176 -5.251 -5.582 1.00 0.00 C ATOM 30 O ASP A 3 -2.152 -6.356 -6.124 1.00 0.00 O ATOM 31 CB ASP A 3 -0.167 -4.608 -6.927 1.00 0.00 C ATOM 32 CG ASP A 3 0.631 -5.893 -6.819 1.00 0.00 C ATOM 33 OD1 ASP A 3 1.707 -5.871 -6.186 1.00 0.00 O ATOM 34 OD2 ASP A 3 0.180 -6.920 -7.368 1.00 0.00 O ATOM 0 H ASP A 3 0.168 -5.403 -4.283 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.340 -3.288 -5.703 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.843 -4.674 -7.779 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.512 -3.778 -7.122 1.00 0.00 H new ATOM 39 N CYS A 4 -3.225 -4.802 -4.901 1.00 0.00 N ATOM 40 CA CYS A 4 -4.436 -5.599 -4.748 1.00 0.00 C ATOM 41 C CYS A 4 -5.541 -4.788 -4.077 1.00 0.00 C ATOM 42 O CYS A 4 -5.277 -3.764 -3.446 1.00 0.00 O ATOM 43 CB CYS A 4 -4.143 -6.857 -3.928 1.00 0.00 C ATOM 44 SG CYS A 4 -3.544 -6.522 -2.240 1.00 0.00 S ATOM 0 H CYS A 4 -3.261 -3.890 -4.446 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.776 -5.891 -5.742 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.050 -7.458 -3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.399 -7.455 -4.454 1.00 0.00 H new ATOM 49 N ILE A 5 -6.778 -5.252 -4.219 1.00 0.00 N ATOM 50 CA ILE A 5 -7.922 -4.571 -3.627 1.00 0.00 C ATOM 51 C ILE A 5 -8.103 -4.969 -2.166 1.00 0.00 C ATOM 52 O ILE A 5 -8.132 -6.150 -1.818 1.00 0.00 O ATOM 53 CB ILE A 5 -9.220 -4.877 -4.396 1.00 0.00 C ATOM 54 CG1 ILE A 5 -8.985 -4.763 -5.903 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.332 -3.937 -3.955 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.254 -4.547 -6.698 1.00 0.00 C ATOM 0 H ILE A 5 -7.013 -6.097 -4.739 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.718 -3.502 -3.687 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.525 -5.899 -4.171 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.301 -3.936 -6.094 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.495 -5.670 -6.256 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.243 -4.166 -4.508 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.514 -4.064 -2.888 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.037 -2.906 -4.153 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.011 -4.475 -7.758 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.932 -5.385 -6.537 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.735 -3.624 -6.373 1.00 0.00 H new ATOM 68 N PRO A 6 -8.231 -3.962 -1.289 1.00 0.00 N ATOM 69 CA PRO A 6 -8.414 -4.182 0.148 1.00 0.00 C ATOM 70 C PRO A 6 -9.783 -4.770 0.475 1.00 0.00 C ATOM 71 O PRO A 6 -10.520 -5.188 -0.419 1.00 0.00 O ATOM 72 CB PRO A 6 -8.279 -2.778 0.742 1.00 0.00 C ATOM 73 CG PRO A 6 -8.659 -1.859 -0.367 1.00 0.00 C ATOM 74 CD PRO A 6 -8.206 -2.531 -1.634 1.00 0.00 C ATOM 0 HA PRO A 6 -7.695 -4.898 0.545 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.933 -2.649 1.605 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.261 -2.588 1.082 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.735 -1.687 -0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.182 -0.886 -0.249 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.871 -2.307 -2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.208 -2.206 -1.927 1.00 0.00 H new ATOM 82 N LYS A 7 -10.118 -4.798 1.760 1.00 0.00 N ATOM 83 CA LYS A 7 -11.399 -5.333 2.205 1.00 0.00 C ATOM 84 C LYS A 7 -12.518 -4.319 1.985 1.00 0.00 C ATOM 85 O LYS A 7 -12.541 -3.260 2.613 1.00 0.00 O ATOM 86 CB LYS A 7 -11.328 -5.716 3.685 1.00 0.00 C ATOM 87 CG LYS A 7 -12.371 -6.740 4.099 1.00 0.00 C ATOM 88 CD LYS A 7 -12.266 -7.078 5.576 1.00 0.00 C ATOM 89 CE LYS A 7 -12.486 -5.849 6.446 1.00 0.00 C ATOM 90 NZ LYS A 7 -11.198 -5.254 6.900 1.00 0.00 N ATOM 0 H LYS A 7 -9.520 -4.456 2.512 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.618 -6.223 1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.336 -6.112 3.902 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.452 -4.818 4.290 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.367 -6.353 3.883 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.246 -7.647 3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.002 -7.841 5.829 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.284 -7.502 5.785 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.053 -5.105 5.887 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.087 -6.121 7.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.300 -4.222 6.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.942 -5.647 7.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.451 -5.477 6.212 1.00 0.00 H new ATOM 104 N TRP A 8 -13.443 -4.651 1.093 1.00 0.00 N ATOM 105 CA TRP A 8 -14.566 -3.770 0.791 1.00 0.00 C ATOM 106 C TRP A 8 -14.086 -2.488 0.119 1.00 0.00 C ATOM 107 O TRP A 8 -14.007 -1.435 0.752 1.00 0.00 O ATOM 108 CB TRP A 8 -15.333 -3.433 2.071 1.00 0.00 C ATOM 109 CG TRP A 8 -15.594 -4.627 2.939 1.00 0.00 C ATOM 110 CD1 TRP A 8 -15.929 -5.884 2.524 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.544 -4.673 4.369 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.089 -6.710 3.611 1.00 0.00 N ATOM 113 CE2 TRP A 8 -15.858 -5.992 4.754 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.262 -3.731 5.361 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -15.898 -6.388 6.088 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.303 -4.126 6.685 1.00 0.00 C ATOM 117 CH2 TRP A 8 -15.618 -5.444 7.039 1.00 0.00 C ATOM 0 H TRP A 8 -13.438 -5.524 0.566 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.231 -4.292 0.103 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.768 -2.695 2.641 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.284 -2.971 1.805 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.050 -6.185 1.494 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.339 -7.698 3.572 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.016 -2.713 5.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.141 -7.404 6.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.088 -3.405 7.460 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -15.640 -5.721 8.083 1.00 0.00 H new ATOM 128 N LYS A 9 -13.767 -2.584 -1.167 1.00 0.00 N ATOM 129 CA LYS A 9 -13.296 -1.431 -1.927 1.00 0.00 C ATOM 130 C LYS A 9 -14.147 -1.218 -3.174 1.00 0.00 C ATOM 131 O LYS A 9 -14.173 -0.126 -3.741 1.00 0.00 O ATOM 132 CB LYS A 9 -11.830 -1.620 -2.323 1.00 0.00 C ATOM 133 CG LYS A 9 -10.982 -0.376 -2.125 1.00 0.00 C ATOM 134 CD LYS A 9 -11.267 0.669 -3.191 1.00 0.00 C ATOM 135 CE LYS A 9 -10.886 0.170 -4.576 1.00 0.00 C ATOM 136 NZ LYS A 9 -12.043 0.195 -5.513 1.00 0.00 N ATOM 0 H LYS A 9 -13.826 -3.448 -1.705 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.384 -0.548 -1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.406 -2.436 -1.737 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.781 -1.920 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.178 0.046 -1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.926 -0.646 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.326 0.928 -3.175 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.713 1.580 -2.966 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.082 0.788 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.501 -0.847 -4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.944 -0.573 -6.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.926 0.067 -4.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.068 1.109 -6.009 1.00 0.00 H new ATOM 150 N GLY A 10 -14.845 -2.268 -3.597 1.00 0.00 N ATOM 151 CA GLY A 10 -15.689 -2.173 -4.774 1.00 0.00 C ATOM 152 C GLY A 10 -15.026 -2.748 -6.010 1.00 0.00 C ATOM 153 O GLY A 10 -14.198 -2.092 -6.642 1.00 0.00 O ATOM 0 H GLY A 10 -14.841 -3.183 -3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.625 -2.699 -4.589 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.941 -1.128 -4.953 1.00 0.00 H new ATOM 157 N CYS A 11 -15.389 -3.979 -6.356 1.00 0.00 N ATOM 158 CA CYS A 11 -14.823 -4.644 -7.523 1.00 0.00 C ATOM 159 C CYS A 11 -15.910 -4.974 -8.542 1.00 0.00 C ATOM 160 O CYS A 11 -16.176 -6.141 -8.827 1.00 0.00 O ATOM 161 CB CYS A 11 -14.096 -5.923 -7.105 1.00 0.00 C ATOM 162 SG CYS A 11 -15.017 -6.944 -5.909 1.00 0.00 S ATOM 0 H CYS A 11 -16.073 -4.536 -5.844 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.109 -3.963 -7.987 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -13.892 -6.519 -7.994 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.132 -5.656 -6.672 1.00 0.00 H new ATOM 167 N VAL A 12 -16.537 -3.936 -9.088 1.00 0.00 N ATOM 168 CA VAL A 12 -17.594 -4.114 -10.076 1.00 0.00 C ATOM 169 C VAL A 12 -17.034 -4.650 -11.389 1.00 0.00 C ATOM 170 O VAL A 12 -17.784 -5.064 -12.272 1.00 0.00 O ATOM 171 CB VAL A 12 -18.336 -2.792 -10.348 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.203 -2.411 -9.157 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.347 -1.684 -10.675 1.00 0.00 C ATOM 0 H VAL A 12 -16.331 -2.963 -8.862 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.296 -4.837 -9.662 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.988 -2.932 -11.211 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.719 -1.474 -9.368 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.936 -3.197 -8.975 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.575 -2.289 -8.274 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.888 -0.757 -10.864 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.668 -1.542 -9.834 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.774 -1.957 -11.561 1.00 0.00 H new ATOM 183 N ASN A 13 -15.711 -4.638 -11.510 1.00 0.00 N ATOM 184 CA ASN A 13 -15.050 -5.123 -12.716 1.00 0.00 C ATOM 185 C ASN A 13 -13.811 -5.943 -12.366 1.00 0.00 C ATOM 186 O ASN A 13 -13.555 -6.987 -12.966 1.00 0.00 O ATOM 187 CB ASN A 13 -14.660 -3.949 -13.616 1.00 0.00 C ATOM 188 CG ASN A 13 -15.765 -3.570 -14.583 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.116 -4.342 -15.476 1.00 0.00 O ATOM 190 ND2 ASN A 13 -16.320 -2.376 -14.410 1.00 0.00 N ATOM 0 H ASN A 13 -15.076 -4.298 -10.788 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.750 -5.765 -13.250 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.411 -3.087 -12.997 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -13.762 -4.208 -14.178 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -17.068 -2.067 -15.030 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -15.998 -1.768 -13.657 1.00 0.00 H new ATOM 197 N ARG A 14 -13.047 -5.462 -11.390 1.00 0.00 N ATOM 198 CA ARG A 14 -11.836 -6.150 -10.960 1.00 0.00 C ATOM 199 C ARG A 14 -12.147 -7.168 -9.867 1.00 0.00 C ATOM 200 O ARG A 14 -11.792 -6.975 -8.704 1.00 0.00 O ATOM 201 CB ARG A 14 -10.804 -5.140 -10.452 1.00 0.00 C ATOM 202 CG ARG A 14 -10.031 -4.449 -11.562 1.00 0.00 C ATOM 203 CD ARG A 14 -8.532 -4.499 -11.312 1.00 0.00 C ATOM 204 NE ARG A 14 -7.831 -3.396 -11.964 1.00 0.00 N ATOM 205 CZ ARG A 14 -6.529 -3.170 -11.827 1.00 0.00 C ATOM 206 NH1 ARG A 14 -5.791 -3.965 -11.066 1.00 0.00 N ATOM 207 NH2 ARG A 14 -5.963 -2.145 -12.453 1.00 0.00 N ATOM 0 H ARG A 14 -13.245 -4.599 -10.883 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.425 -6.680 -11.819 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.312 -4.386 -9.851 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.101 -5.651 -9.795 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.258 -4.925 -12.516 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.354 -3.411 -11.640 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.342 -4.465 -10.239 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.135 -5.447 -11.676 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.370 -2.765 -12.557 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.222 -4.753 -10.583 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -4.792 -3.789 -10.963 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.528 -1.531 -13.039 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.963 -1.972 -12.347 1.00 0.00 H new ATOM 221 N HIS A 15 -12.813 -8.253 -10.250 1.00 0.00 N ATOM 222 CA HIS A 15 -13.173 -9.303 -9.303 1.00 0.00 C ATOM 223 C HIS A 15 -11.945 -10.114 -8.898 1.00 0.00 C ATOM 224 O HIS A 15 -11.678 -10.304 -7.713 1.00 0.00 O ATOM 225 CB HIS A 15 -14.231 -10.225 -9.909 1.00 0.00 C ATOM 226 CG HIS A 15 -15.548 -9.552 -10.145 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.674 -8.368 -10.841 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.801 -9.905 -9.776 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.947 -8.021 -10.887 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.653 -8.937 -10.249 1.00 0.00 N ATOM 0 H HIS A 15 -13.114 -8.428 -11.209 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.583 -8.829 -8.411 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.859 -10.619 -10.855 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.381 -11.077 -9.246 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -17.079 -10.784 -9.214 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.344 -7.138 -11.365 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.666 -8.927 -10.127 1.00 0.00 H new ATOM 238 N GLY A 16 -11.203 -10.590 -9.893 1.00 0.00 N ATOM 239 CA GLY A 16 -10.013 -11.375 -9.620 1.00 0.00 C ATOM 240 C GLY A 16 -8.777 -10.515 -9.448 1.00 0.00 C ATOM 241 O GLY A 16 -7.766 -10.728 -10.118 1.00 0.00 O ATOM 0 H GLY A 16 -11.404 -10.446 -10.883 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.170 -11.965 -8.717 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.851 -12.079 -10.436 1.00 0.00 H new ATOM 245 N ASP A 17 -8.858 -9.539 -8.551 1.00 0.00 N ATOM 246 CA ASP A 17 -7.737 -8.642 -8.293 1.00 0.00 C ATOM 247 C ASP A 17 -7.686 -8.246 -6.821 1.00 0.00 C ATOM 248 O ASP A 17 -6.968 -7.320 -6.441 1.00 0.00 O ATOM 249 CB ASP A 17 -7.845 -7.392 -9.168 1.00 0.00 C ATOM 250 CG ASP A 17 -7.389 -7.641 -10.592 1.00 0.00 C ATOM 251 OD1 ASP A 17 -6.163 -7.644 -10.830 1.00 0.00 O ATOM 252 OD2 ASP A 17 -8.258 -7.830 -11.469 1.00 0.00 O ATOM 0 H ASP A 17 -9.688 -9.348 -7.990 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.816 -9.170 -8.540 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.879 -7.046 -9.176 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.245 -6.594 -8.732 1.00 0.00 H new ATOM 257 N CYS A 18 -8.452 -8.951 -5.996 1.00 0.00 N ATOM 258 CA CYS A 18 -8.496 -8.673 -4.566 1.00 0.00 C ATOM 259 C CYS A 18 -7.257 -9.224 -3.866 1.00 0.00 C ATOM 260 O CYS A 18 -6.614 -10.152 -4.358 1.00 0.00 O ATOM 261 CB CYS A 18 -9.757 -9.277 -3.946 1.00 0.00 C ATOM 262 SG CYS A 18 -11.275 -8.979 -4.908 1.00 0.00 S ATOM 0 H CYS A 18 -9.052 -9.720 -6.294 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.516 -7.591 -4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.615 -10.352 -3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.888 -8.868 -2.944 1.00 0.00 H new ATOM 267 N CYS A 19 -6.928 -8.646 -2.716 1.00 0.00 N ATOM 268 CA CYS A 19 -5.767 -9.079 -1.947 1.00 0.00 C ATOM 269 C CYS A 19 -5.882 -10.553 -1.571 1.00 0.00 C ATOM 270 O CYS A 19 -6.981 -11.100 -1.494 1.00 0.00 O ATOM 271 CB CYS A 19 -5.620 -8.228 -0.684 1.00 0.00 C ATOM 272 SG CYS A 19 -5.109 -6.508 -1.001 1.00 0.00 S ATOM 0 H CYS A 19 -7.449 -7.876 -2.296 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.881 -8.950 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.571 -8.221 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.889 -8.697 -0.026 1.00 0.00 H new ATOM 277 N GLU A 20 -4.738 -11.189 -1.336 1.00 0.00 N ATOM 278 CA GLU A 20 -4.711 -12.600 -0.968 1.00 0.00 C ATOM 279 C GLU A 20 -5.651 -12.875 0.203 1.00 0.00 C ATOM 280 O GLU A 20 -5.446 -12.373 1.307 1.00 0.00 O ATOM 281 CB GLU A 20 -3.288 -13.028 -0.606 1.00 0.00 C ATOM 282 CG GLU A 20 -3.184 -14.475 -0.153 1.00 0.00 C ATOM 283 CD GLU A 20 -1.759 -14.993 -0.178 1.00 0.00 C ATOM 284 OE1 GLU A 20 -0.920 -14.386 -0.876 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.484 -16.005 0.501 1.00 0.00 O ATOM 0 H GLU A 20 -3.819 -10.750 -1.394 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.049 -13.180 -1.827 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.642 -12.880 -1.471 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.913 -12.380 0.186 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.582 -14.565 0.858 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.805 -15.099 -0.796 1.00 0.00 H new ATOM 292 N GLY A 21 -6.682 -13.676 -0.049 1.00 0.00 N ATOM 293 CA GLY A 21 -7.638 -14.003 0.993 1.00 0.00 C ATOM 294 C GLY A 21 -8.939 -13.240 0.846 1.00 0.00 C ATOM 295 O GLY A 21 -9.753 -13.201 1.770 1.00 0.00 O ATOM 0 H GLY A 21 -6.872 -14.104 -0.955 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.843 -15.073 0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.199 -13.783 1.966 1.00 0.00 H new ATOM 299 N LEU A 22 -9.138 -12.631 -0.317 1.00 0.00 N ATOM 300 CA LEU A 22 -10.350 -11.863 -0.582 1.00 0.00 C ATOM 301 C LEU A 22 -11.107 -12.436 -1.776 1.00 0.00 C ATOM 302 O LEU A 22 -10.503 -12.952 -2.716 1.00 0.00 O ATOM 303 CB LEU A 22 -10.002 -10.396 -0.840 1.00 0.00 C ATOM 304 CG LEU A 22 -9.386 -9.636 0.335 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.313 -8.148 0.029 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.184 -9.882 1.607 1.00 0.00 C ATOM 0 H LEU A 22 -8.476 -12.654 -1.092 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.992 -11.928 0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.309 -10.350 -1.680 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.910 -9.877 -1.147 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.372 -10.005 0.489 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.872 -7.623 0.877 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.698 -7.988 -0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.317 -7.764 -0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.731 -9.333 2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.210 -9.542 1.465 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.184 -10.948 1.836 1.00 0.00 H new ATOM 318 N GLU A 23 -12.432 -12.338 -1.732 1.00 0.00 N ATOM 319 CA GLU A 23 -13.271 -12.845 -2.812 1.00 0.00 C ATOM 320 C GLU A 23 -14.367 -11.845 -3.165 1.00 0.00 C ATOM 321 O GLU A 23 -15.210 -11.509 -2.332 1.00 0.00 O ATOM 322 CB GLU A 23 -13.895 -14.185 -2.416 1.00 0.00 C ATOM 323 CG GLU A 23 -14.505 -14.184 -1.024 1.00 0.00 C ATOM 324 CD GLU A 23 -15.672 -15.144 -0.897 1.00 0.00 C ATOM 325 OE1 GLU A 23 -15.470 -16.356 -1.118 1.00 0.00 O ATOM 326 OE2 GLU A 23 -16.787 -14.682 -0.578 1.00 0.00 O ATOM 0 H GLU A 23 -12.947 -11.913 -0.961 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.641 -12.991 -3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.666 -14.446 -3.141 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -13.132 -14.961 -2.469 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.739 -14.451 -0.296 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.840 -13.176 -0.779 1.00 0.00 H new ATOM 333 N CYS A 24 -14.350 -11.371 -4.406 1.00 0.00 N ATOM 334 CA CYS A 24 -15.341 -10.408 -4.872 1.00 0.00 C ATOM 335 C CYS A 24 -16.752 -10.974 -4.743 1.00 0.00 C ATOM 336 O CYS A 24 -17.116 -11.924 -5.437 1.00 0.00 O ATOM 337 CB CYS A 24 -15.065 -10.022 -6.326 1.00 0.00 C ATOM 338 SG CYS A 24 -15.864 -8.471 -6.849 1.00 0.00 S ATOM 0 H CYS A 24 -13.660 -11.638 -5.108 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.267 -9.518 -4.247 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.988 -9.929 -6.468 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.403 -10.829 -6.975 1.00 0.00 H new ATOM 343 N TRP A 25 -17.541 -10.385 -3.852 1.00 0.00 N ATOM 344 CA TRP A 25 -18.913 -10.830 -3.633 1.00 0.00 C ATOM 345 C TRP A 25 -19.908 -9.843 -4.233 1.00 0.00 C ATOM 346 O TRP A 25 -19.752 -8.629 -4.100 1.00 0.00 O ATOM 347 CB TRP A 25 -19.182 -11.000 -2.137 1.00 0.00 C ATOM 348 CG TRP A 25 -20.539 -11.563 -1.838 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.577 -10.920 -1.227 1.00 0.00 C ATOM 350 CD2 TRP A 25 -21.002 -12.884 -2.136 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.658 -11.762 -1.127 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.332 -12.973 -1.678 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.425 -14.001 -2.747 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.089 -14.133 -1.812 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.178 -15.152 -2.879 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.499 -15.211 -2.414 1.00 0.00 C ATOM 0 H TRP A 25 -17.255 -9.598 -3.269 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.041 -11.792 -4.130 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.423 -11.655 -1.711 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -19.081 -10.033 -1.645 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.552 -9.900 -0.874 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.558 -11.524 -0.710 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.408 -13.965 -3.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.107 -14.181 -1.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.741 -16.021 -3.348 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -23.062 -16.125 -2.533 1.00 0.00 H new ATOM 367 N LYS A 26 -20.932 -10.371 -4.895 1.00 0.00 N ATOM 368 CA LYS A 26 -21.955 -9.537 -5.515 1.00 0.00 C ATOM 369 C LYS A 26 -23.079 -9.232 -4.529 1.00 0.00 C ATOM 370 O LYS A 26 -23.225 -9.908 -3.511 1.00 0.00 O ATOM 371 CB LYS A 26 -22.524 -10.230 -6.755 1.00 0.00 C ATOM 372 CG LYS A 26 -23.295 -11.501 -6.443 1.00 0.00 C ATOM 373 CD LYS A 26 -23.870 -12.128 -7.702 1.00 0.00 C ATOM 374 CE LYS A 26 -25.074 -11.351 -8.211 1.00 0.00 C ATOM 375 NZ LYS A 26 -26.300 -11.646 -7.419 1.00 0.00 N ATOM 0 H LYS A 26 -21.076 -11.374 -5.016 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.491 -8.597 -5.813 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.181 -9.536 -7.279 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -21.706 -10.469 -7.435 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -22.636 -12.215 -5.948 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -24.102 -11.276 -5.746 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -23.103 -12.161 -8.476 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -24.161 -13.158 -7.497 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -24.862 -10.283 -8.167 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -25.250 -11.598 -9.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -27.109 -11.136 -7.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -26.489 -12.669 -7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -26.160 -11.339 -6.435 1.00 0.00 H new ATOM 389 N ARG A 27 -23.871 -8.211 -4.840 1.00 0.00 N ATOM 390 CA ARG A 27 -24.982 -7.817 -3.982 1.00 0.00 C ATOM 391 C ARG A 27 -25.983 -6.958 -4.748 1.00 0.00 C ATOM 392 O ARG A 27 -25.633 -6.310 -5.735 1.00 0.00 O ATOM 393 CB ARG A 27 -24.465 -7.052 -2.762 1.00 0.00 C ATOM 394 CG ARG A 27 -25.428 -7.058 -1.586 1.00 0.00 C ATOM 395 CD ARG A 27 -25.428 -8.402 -0.874 1.00 0.00 C ATOM 396 NE ARG A 27 -26.413 -9.321 -1.439 1.00 0.00 N ATOM 397 CZ ARG A 27 -26.713 -10.498 -0.901 1.00 0.00 C ATOM 398 NH1 ARG A 27 -26.108 -10.896 0.209 1.00 0.00 N ATOM 399 NH2 ARG A 27 -27.620 -11.278 -1.474 1.00 0.00 N ATOM 0 H ARG A 27 -23.764 -7.642 -5.680 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.489 -8.722 -3.647 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.517 -7.487 -2.446 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.263 -6.020 -3.050 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -25.151 -6.272 -0.883 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -26.435 -6.831 -1.937 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -24.436 -8.848 -0.941 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -25.638 -8.251 0.185 1.00 0.00 H new ATOM 0 HE ARG A 27 -26.897 -9.044 -2.293 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -25.410 -10.298 0.652 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -26.340 -11.800 0.620 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -28.087 -10.974 -2.328 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -27.850 -12.182 -1.061 1.00 0.00 H new ATOM 413 N ARG A 28 -27.229 -6.958 -4.288 1.00 0.00 N ATOM 414 CA ARG A 28 -28.281 -6.180 -4.931 1.00 0.00 C ATOM 415 C ARG A 28 -28.390 -4.792 -4.306 1.00 0.00 C ATOM 416 O ARG A 28 -28.261 -3.779 -4.995 1.00 0.00 O ATOM 417 CB ARG A 28 -29.623 -6.907 -4.820 1.00 0.00 C ATOM 418 CG ARG A 28 -30.791 -6.120 -5.391 1.00 0.00 C ATOM 419 CD ARG A 28 -30.582 -5.802 -6.863 1.00 0.00 C ATOM 420 NE ARG A 28 -31.739 -5.129 -7.447 1.00 0.00 N ATOM 421 CZ ARG A 28 -32.044 -3.857 -7.215 1.00 0.00 C ATOM 422 NH1 ARG A 28 -31.281 -3.125 -6.416 1.00 0.00 N ATOM 423 NH2 ARG A 28 -33.113 -3.316 -7.784 1.00 0.00 N ATOM 0 H ARG A 28 -27.535 -7.488 -3.472 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.022 -6.067 -5.984 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.552 -7.863 -5.338 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.822 -7.127 -3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.711 -6.692 -5.268 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.915 -5.193 -4.831 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -29.700 -5.171 -6.976 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -30.386 -6.725 -7.409 1.00 0.00 H new ATOM 0 HE ARG A 28 -32.346 -5.665 -8.067 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -30.458 -3.538 -5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -31.517 -2.149 -6.239 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -33.702 -3.877 -8.400 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -33.347 -2.339 -7.605 1.00 0.00 H new ATOM 437 N ARG A 29 -28.628 -4.753 -3.000 1.00 0.00 N ATOM 438 CA ARG A 29 -28.756 -3.490 -2.283 1.00 0.00 C ATOM 439 C ARG A 29 -27.463 -2.684 -2.367 1.00 0.00 C ATOM 440 O ARG A 29 -27.475 -1.458 -2.259 1.00 0.00 O ATOM 441 CB ARG A 29 -29.116 -3.744 -0.818 1.00 0.00 C ATOM 442 CG ARG A 29 -30.593 -4.027 -0.595 1.00 0.00 C ATOM 443 CD ARG A 29 -31.371 -2.749 -0.324 1.00 0.00 C ATOM 444 NE ARG A 29 -31.026 -2.162 0.968 1.00 0.00 N ATOM 445 CZ ARG A 29 -31.649 -1.110 1.487 1.00 0.00 C ATOM 446 NH1 ARG A 29 -32.643 -0.532 0.827 1.00 0.00 N ATOM 447 NH2 ARG A 29 -31.278 -0.633 2.668 1.00 0.00 N ATOM 0 H ARG A 29 -28.736 -5.582 -2.416 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.554 -2.915 -2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -28.533 -4.589 -0.450 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -28.827 -2.876 -0.226 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -31.005 -4.526 -1.472 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -30.711 -4.711 0.246 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -31.170 -2.027 -1.116 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -32.440 -2.962 -0.352 1.00 0.00 H new ATOM 0 HE ARG A 29 -30.265 -2.583 1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -32.931 -0.895 -0.082 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -33.120 0.276 1.228 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -30.513 -1.074 3.179 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -31.757 0.175 3.065 1.00 0.00 H new ATOM 461 N SER A 30 -26.348 -3.382 -2.561 1.00 0.00 N ATOM 462 CA SER A 30 -25.046 -2.732 -2.655 1.00 0.00 C ATOM 463 C SER A 30 -24.324 -3.145 -3.934 1.00 0.00 C ATOM 464 O SER A 30 -24.891 -3.828 -4.788 1.00 0.00 O ATOM 465 CB SER A 30 -24.189 -3.081 -1.437 1.00 0.00 C ATOM 466 OG SER A 30 -24.812 -2.658 -0.236 1.00 0.00 O ATOM 0 H SER A 30 -26.320 -4.397 -2.656 1.00 0.00 H new ATOM 0 HA SER A 30 -25.206 -1.654 -2.681 1.00 0.00 H new ATOM 0 HB2 SER A 30 -24.021 -4.157 -1.403 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.211 -2.608 -1.529 1.00 0.00 H new ATOM 0 HG SER A 30 -24.245 -2.894 0.528 1.00 0.00 H new ATOM 472 N PHE A 31 -23.069 -2.727 -4.059 1.00 0.00 N ATOM 473 CA PHE A 31 -22.268 -3.052 -5.233 1.00 0.00 C ATOM 474 C PHE A 31 -21.244 -4.137 -4.911 1.00 0.00 C ATOM 475 O PHE A 31 -20.910 -4.362 -3.748 1.00 0.00 O ATOM 476 CB PHE A 31 -21.556 -1.802 -5.753 1.00 0.00 C ATOM 477 CG PHE A 31 -20.841 -1.030 -4.681 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.527 -1.325 -4.355 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.483 -0.008 -3.999 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.866 -0.616 -3.370 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.827 0.704 -3.013 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.518 0.399 -2.697 1.00 0.00 C ATOM 0 H PHE A 31 -22.585 -2.162 -3.361 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.939 -3.428 -6.006 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.838 -2.095 -6.519 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.286 -1.151 -6.233 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.013 -2.119 -4.877 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.507 0.234 -4.241 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.841 -0.855 -3.127 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.338 1.499 -2.490 1.00 0.00 H new ATOM 0 HZ PHE A 31 -19.005 0.953 -1.925 1.00 0.00 H new ATOM 492 N GLU A 32 -20.752 -4.805 -5.949 1.00 0.00 N ATOM 493 CA GLU A 32 -19.767 -5.867 -5.776 1.00 0.00 C ATOM 494 C GLU A 32 -18.522 -5.344 -5.066 1.00 0.00 C ATOM 495 O GLU A 32 -17.945 -4.332 -5.465 1.00 0.00 O ATOM 496 CB GLU A 32 -19.383 -6.462 -7.132 1.00 0.00 C ATOM 497 CG GLU A 32 -20.576 -6.788 -8.014 1.00 0.00 C ATOM 498 CD GLU A 32 -20.878 -5.692 -9.016 1.00 0.00 C ATOM 499 OE1 GLU A 32 -21.513 -4.690 -8.626 1.00 0.00 O ATOM 500 OE2 GLU A 32 -20.479 -5.835 -10.191 1.00 0.00 O ATOM 0 H GLU A 32 -21.019 -4.630 -6.918 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.215 -6.646 -5.159 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.735 -5.760 -7.657 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.803 -7.371 -6.969 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -20.385 -7.720 -8.547 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -21.452 -6.953 -7.387 1.00 0.00 H new ATOM 507 N VAL A 33 -18.113 -6.041 -4.010 1.00 0.00 N ATOM 508 CA VAL A 33 -16.936 -5.648 -3.244 1.00 0.00 C ATOM 509 C VAL A 33 -16.126 -6.867 -2.817 1.00 0.00 C ATOM 510 O VAL A 33 -16.666 -7.965 -2.671 1.00 0.00 O ATOM 511 CB VAL A 33 -17.325 -4.840 -1.993 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.988 -3.529 -2.388 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.239 -5.658 -1.093 1.00 0.00 C ATOM 0 H VAL A 33 -18.579 -6.880 -3.666 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.328 -5.022 -3.897 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.417 -4.607 -1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.256 -2.972 -1.490 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.297 -2.938 -2.989 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.887 -3.736 -2.968 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.504 -5.071 -0.214 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.145 -5.923 -1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -17.724 -6.567 -0.781 1.00 0.00 H new ATOM 523 N CYS A 34 -14.828 -6.668 -2.618 1.00 0.00 N ATOM 524 CA CYS A 34 -13.942 -7.751 -2.207 1.00 0.00 C ATOM 525 C CYS A 34 -14.093 -8.042 -0.717 1.00 0.00 C ATOM 526 O CYS A 34 -13.578 -7.307 0.126 1.00 0.00 O ATOM 527 CB CYS A 34 -12.488 -7.395 -2.523 1.00 0.00 C ATOM 528 SG CYS A 34 -12.121 -7.280 -4.304 1.00 0.00 S ATOM 0 H CYS A 34 -14.366 -5.766 -2.735 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.220 -8.646 -2.764 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.248 -6.442 -2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.836 -8.146 -2.076 1.00 0.00 H new ATOM 533 N VAL A 35 -14.804 -9.120 -0.400 1.00 0.00 N ATOM 534 CA VAL A 35 -15.023 -9.510 0.988 1.00 0.00 C ATOM 535 C VAL A 35 -14.061 -10.616 1.406 1.00 0.00 C ATOM 536 O VAL A 35 -13.576 -11.394 0.585 1.00 0.00 O ATOM 537 CB VAL A 35 -16.469 -9.988 1.215 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.442 -8.825 1.097 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.825 -11.093 0.232 1.00 0.00 C ATOM 0 H VAL A 35 -15.238 -9.738 -1.085 1.00 0.00 H new ATOM 0 HA VAL A 35 -14.841 -8.625 1.598 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.545 -10.392 2.225 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.458 -9.183 1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.199 -8.070 1.844 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.367 -8.388 0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.850 -11.419 0.407 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.732 -10.717 -0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.148 -11.936 0.371 1.00 0.00 H new ATOM 549 N PRO A 36 -13.778 -10.691 2.715 1.00 0.00 N ATOM 550 CA PRO A 36 -12.872 -11.700 3.273 1.00 0.00 C ATOM 551 C PRO A 36 -13.467 -13.103 3.222 1.00 0.00 C ATOM 552 O PRO A 36 -14.600 -13.325 3.649 1.00 0.00 O ATOM 553 CB PRO A 36 -12.690 -11.249 4.724 1.00 0.00 C ATOM 554 CG PRO A 36 -13.920 -10.468 5.036 1.00 0.00 C ATOM 555 CD PRO A 36 -14.320 -9.796 3.751 1.00 0.00 C ATOM 0 HA PRO A 36 -11.939 -11.766 2.713 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.583 -12.103 5.393 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.794 -10.639 4.839 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.715 -11.120 5.400 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.728 -9.733 5.818 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.402 -9.696 3.670 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.901 -8.793 3.675 1.00 0.00 H new ATOM 563 N LYS A 37 -12.695 -14.049 2.696 1.00 0.00 N ATOM 564 CA LYS A 37 -13.143 -15.432 2.590 1.00 0.00 C ATOM 565 C LYS A 37 -13.625 -15.953 3.941 1.00 0.00 C ATOM 566 O LYS A 37 -13.084 -15.591 4.987 1.00 0.00 O ATOM 567 CB LYS A 37 -12.011 -16.318 2.065 1.00 0.00 C ATOM 568 CG LYS A 37 -11.435 -15.847 0.741 1.00 0.00 C ATOM 569 CD LYS A 37 -10.403 -16.823 0.202 1.00 0.00 C ATOM 570 CE LYS A 37 -9.339 -17.140 1.242 1.00 0.00 C ATOM 571 NZ LYS A 37 -8.045 -17.524 0.613 1.00 0.00 N ATOM 0 H LYS A 37 -11.755 -13.882 2.336 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.977 -15.464 1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.213 -16.352 2.807 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -12.382 -17.336 1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.239 -15.729 0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.977 -14.867 0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.898 -17.744 -0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.931 -16.402 -0.686 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.188 -16.271 1.883 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.687 -17.951 1.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.288 -17.485 1.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.116 -18.491 0.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.826 -16.865 -0.161 1.00 0.00 H new ATOM 585 N THR A 38 -14.644 -16.805 3.912 1.00 0.00 N ATOM 586 CA THR A 38 -15.198 -17.376 5.133 1.00 0.00 C ATOM 587 C THR A 38 -14.134 -18.134 5.918 1.00 0.00 C ATOM 588 O THR A 38 -13.102 -18.538 5.381 1.00 0.00 O ATOM 589 CB THR A 38 -16.370 -18.328 4.827 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.172 -18.956 3.555 1.00 0.00 O ATOM 591 CG2 THR A 38 -17.692 -17.576 4.826 1.00 0.00 C ATOM 0 H THR A 38 -15.103 -17.115 3.056 1.00 0.00 H new ATOM 0 HA THR A 38 -15.564 -16.543 5.733 1.00 0.00 H new ATOM 0 HB THR A 38 -16.404 -19.089 5.606 1.00 0.00 H new ATOM 0 HG1 THR A 38 -16.920 -19.561 3.369 1.00 0.00 H new ATOM 0 HG21 THR A 38 -18.505 -18.269 4.608 1.00 0.00 H new ATOM 0 HG22 THR A 38 -17.854 -17.124 5.804 1.00 0.00 H new ATOM 0 HG23 THR A 38 -17.666 -16.796 4.065 1.00 0.00 H new ATOM 599 N PRO A 39 -14.388 -18.335 7.219 1.00 0.00 N ATOM 600 CA PRO A 39 -13.463 -19.048 8.105 1.00 0.00 C ATOM 601 C PRO A 39 -13.390 -20.538 7.789 1.00 0.00 C ATOM 602 O PRO A 39 -14.076 -21.350 8.411 1.00 0.00 O ATOM 603 CB PRO A 39 -14.062 -18.825 9.496 1.00 0.00 C ATOM 604 CG PRO A 39 -15.512 -18.588 9.251 1.00 0.00 C ATOM 605 CD PRO A 39 -15.598 -17.882 7.926 1.00 0.00 C ATOM 0 HA PRO A 39 -12.440 -18.686 8.003 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -13.906 -19.692 10.138 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -13.600 -17.972 9.994 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -16.063 -19.528 9.229 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -15.948 -17.982 10.045 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -16.505 -18.152 7.385 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -15.611 -16.799 8.048 1.00 0.00 H new ATOM 613 N LYS A 40 -12.553 -20.892 6.820 1.00 0.00 N ATOM 614 CA LYS A 40 -12.389 -22.285 6.421 1.00 0.00 C ATOM 615 C LYS A 40 -10.962 -22.759 6.680 1.00 0.00 C ATOM 616 O LYS A 40 -10.001 -22.174 6.179 1.00 0.00 O ATOM 617 CB LYS A 40 -12.735 -22.458 4.941 1.00 0.00 C ATOM 618 CG LYS A 40 -12.626 -23.892 4.454 1.00 0.00 C ATOM 619 CD LYS A 40 -13.739 -24.759 5.020 1.00 0.00 C ATOM 620 CE LYS A 40 -13.983 -25.987 4.157 1.00 0.00 C ATOM 621 NZ LYS A 40 -15.310 -26.603 4.431 1.00 0.00 N ATOM 0 H LYS A 40 -11.977 -20.233 6.296 1.00 0.00 H new ATOM 0 HA LYS A 40 -13.070 -22.891 7.019 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -13.751 -22.101 4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -12.072 -21.830 4.346 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -12.666 -23.911 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -11.659 -24.304 4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -13.480 -25.070 6.032 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -14.656 -24.175 5.091 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -13.922 -25.709 3.105 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -13.198 -26.721 4.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -15.438 -27.437 3.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -15.359 -26.891 5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -16.061 -25.912 4.233 1.00 0.00 H new ATOM 635 N THR A 41 -10.830 -23.825 7.463 1.00 0.00 N ATOM 636 CA THR A 41 -9.521 -24.378 7.787 1.00 0.00 C ATOM 637 C THR A 41 -9.329 -25.747 7.145 1.00 0.00 C ATOM 638 O THR A 41 -10.216 -26.251 6.456 1.00 0.00 O ATOM 639 CB THR A 41 -9.327 -24.506 9.310 1.00 0.00 C ATOM 640 OG1 THR A 41 -10.561 -24.881 9.932 1.00 0.00 O ATOM 641 CG2 THR A 41 -8.831 -23.196 9.904 1.00 0.00 C ATOM 0 H THR A 41 -11.614 -24.323 7.885 1.00 0.00 H new ATOM 0 HA THR A 41 -8.778 -23.686 7.390 1.00 0.00 H new ATOM 0 HB THR A 41 -8.579 -25.277 9.495 1.00 0.00 H new ATOM 0 HG1 THR A 41 -10.428 -24.962 10.900 1.00 0.00 H new ATOM 0 HG21 THR A 41 -8.701 -23.310 10.980 1.00 0.00 H new ATOM 0 HG22 THR A 41 -7.877 -22.929 9.450 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.559 -22.409 9.708 1.00 0.00 H new TER 649 THR A 41