USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 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 Set 1.1: A 4 LYS NZ :NH3+ -131:sc= 0.774 (180deg=-1.06) USER MOD Set 1.2: A 30 SER OG : rot -170:sc= 0.358 USER MOD Set 1.3: A 32 GLN : amide:sc= 0.828 K(o=2,f=-8.5!) USER MOD Set 2.1: A 19 LYS NZ :NH3+ 142:sc= 0.172 (180deg=0) USER MOD Set 2.2: A 36 THR OG1 : rot -144:sc= -0.394 USER MOD Single : A 1 CYS N :NH3+ -131:sc= -0.82! (180deg=-3.95!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.203 K(o=-0.2,f=-0.86) USER MOD Single : A 10 LYS NZ :NH3+ 138:sc= 0.529 (180deg=-1.46!) USER MOD Single : A 11 ASN : amide:sc= -1.15 K(o=-1.2,f=-7.4!) USER MOD Single : A 18 MET CE :methyl 154:sc= -4.05! (180deg=-5.85!) USER MOD Single : A 22 TYR OH : rot 15:sc= 0.573 USER MOD Single : A 25 TYR OH : rot 109:sc= 1.15 USER MOD Single : A 26 ASN : amide:sc= -0.494 K(o=-0.49,f=-1.8) USER MOD Single : A 27 GLN : amide:sc= 0.895 K(o=0.89,f=-0.28) USER MOD Single : A 28 GLN : amide:sc= -2.87! C(o=-2.9!,f=-3.9!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.137 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.351 USER MOD Single : A 40 LYS NZ :NH3+ -177:sc= 0.609 (180deg=0.578) USER MOD Single : A 41 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0269) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.035 0.242 0.144 1.00 0.00 N ATOM 2 CA CYS A 1 1.706 -0.147 -1.119 1.00 0.00 C ATOM 3 C CYS A 1 0.717 -0.485 -2.248 1.00 0.00 C ATOM 4 O CYS A 1 0.224 -1.593 -2.315 1.00 0.00 O ATOM 5 CB CYS A 1 2.619 -1.358 -0.910 1.00 0.00 C ATOM 6 SG CYS A 1 3.268 -2.156 -2.403 1.00 0.00 S ATOM 0 H1 CYS A 1 1.456 1.123 0.504 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.021 0.390 -0.033 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.157 -0.513 0.849 1.00 0.00 H new ATOM 0 HA CYS A 1 2.288 0.725 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.464 -1.045 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.068 -2.104 -0.337 1.00 0.00 H new ATOM 13 N ALA A 2 0.435 0.468 -3.098 1.00 0.00 N ATOM 14 CA ALA A 2 -0.507 0.229 -4.244 1.00 0.00 C ATOM 15 C ALA A 2 0.362 0.480 -5.499 1.00 0.00 C ATOM 16 O ALA A 2 1.404 1.096 -5.367 1.00 0.00 O ATOM 17 CB ALA A 2 -1.670 1.227 -4.135 1.00 0.00 C ATOM 0 H ALA A 2 0.818 1.412 -3.051 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.950 -0.767 -4.267 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.365 1.068 -4.960 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.190 1.078 -3.189 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.282 2.245 -4.179 1.00 0.00 H new ATOM 23 N LYS A 3 -0.036 0.044 -6.676 1.00 0.00 N ATOM 24 CA LYS A 3 0.846 0.298 -7.882 1.00 0.00 C ATOM 25 C LYS A 3 0.133 1.121 -8.978 1.00 0.00 C ATOM 26 O LYS A 3 0.101 0.729 -10.134 1.00 0.00 O ATOM 27 CB LYS A 3 1.322 -1.075 -8.484 1.00 0.00 C ATOM 28 CG LYS A 3 2.310 -1.860 -7.558 1.00 0.00 C ATOM 29 CD LYS A 3 2.925 -3.037 -8.399 1.00 0.00 C ATOM 30 CE LYS A 3 4.005 -3.825 -7.594 1.00 0.00 C ATOM 31 NZ LYS A 3 4.630 -4.897 -8.447 1.00 0.00 N ATOM 0 H LYS A 3 -0.903 -0.461 -6.858 1.00 0.00 H new ATOM 0 HA LYS A 3 1.700 0.883 -7.540 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.449 -1.698 -8.680 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.805 -0.893 -9.444 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.097 -1.200 -7.192 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.787 -2.248 -6.684 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.131 -3.718 -8.705 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.371 -2.638 -9.310 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.775 -3.139 -7.242 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.551 -4.275 -6.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.345 -5.409 -7.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.895 -5.562 -8.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.082 -4.461 -9.276 1.00 0.00 H new ATOM 45 N LYS A 4 -0.400 2.240 -8.546 1.00 0.00 N ATOM 46 CA LYS A 4 -1.146 3.186 -9.459 1.00 0.00 C ATOM 47 C LYS A 4 -2.370 2.377 -10.021 1.00 0.00 C ATOM 48 O LYS A 4 -2.540 1.228 -9.659 1.00 0.00 O ATOM 49 CB LYS A 4 -0.196 3.668 -10.616 1.00 0.00 C ATOM 50 CG LYS A 4 -0.814 4.964 -11.265 1.00 0.00 C ATOM 51 CD LYS A 4 -1.327 4.742 -12.721 1.00 0.00 C ATOM 52 CE LYS A 4 -0.209 5.002 -13.756 1.00 0.00 C ATOM 53 NZ LYS A 4 0.284 6.411 -13.628 1.00 0.00 N ATOM 0 H LYS A 4 -0.351 2.550 -7.576 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.487 4.079 -8.935 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.800 3.878 -10.225 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.085 2.885 -11.366 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.640 5.313 -10.646 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.063 5.754 -11.269 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.694 3.721 -12.828 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.169 5.406 -12.917 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.613 4.304 -13.600 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.587 4.829 -14.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.310 6.856 -14.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.356 6.948 -13.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.241 6.408 -13.220 1.00 0.00 H new ATOM 67 N ARG A 5 -3.197 2.955 -10.865 1.00 0.00 N ATOM 68 CA ARG A 5 -4.414 2.270 -11.478 1.00 0.00 C ATOM 69 C ARG A 5 -5.506 2.380 -10.415 1.00 0.00 C ATOM 70 O ARG A 5 -6.542 2.983 -10.603 1.00 0.00 O ATOM 71 CB ARG A 5 -4.173 0.742 -11.784 1.00 0.00 C ATOM 72 CG ARG A 5 -5.385 0.129 -12.541 1.00 0.00 C ATOM 73 CD ARG A 5 -5.212 0.311 -14.053 1.00 0.00 C ATOM 74 NE ARG A 5 -4.069 -0.565 -14.475 1.00 0.00 N ATOM 75 CZ ARG A 5 -2.951 -0.057 -14.899 1.00 0.00 C ATOM 76 NH1 ARG A 5 -2.971 0.561 -16.040 1.00 0.00 N ATOM 77 NH2 ARG A 5 -1.896 -0.204 -14.153 1.00 0.00 N ATOM 0 H ARG A 5 -3.081 3.920 -11.175 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.662 2.741 -12.429 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.269 0.625 -12.382 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.011 0.202 -10.851 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.474 -0.931 -12.303 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.308 0.608 -12.213 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.125 0.035 -14.581 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.007 1.354 -14.295 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.172 -1.579 -14.428 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.842 0.633 -16.566 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.116 0.975 -16.411 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.964 -0.705 -13.267 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.001 0.182 -14.454 1.00 0.00 H new ATOM 91 N ASN A 6 -5.179 1.762 -9.320 1.00 0.00 N ATOM 92 CA ASN A 6 -6.027 1.699 -8.101 1.00 0.00 C ATOM 93 C ASN A 6 -5.279 2.722 -7.282 1.00 0.00 C ATOM 94 O ASN A 6 -4.147 3.055 -7.601 1.00 0.00 O ATOM 95 CB ASN A 6 -5.935 0.308 -7.445 1.00 0.00 C ATOM 96 CG ASN A 6 -7.100 0.183 -6.457 1.00 0.00 C ATOM 97 OD1 ASN A 6 -8.234 0.472 -6.780 1.00 0.00 O ATOM 98 ND2 ASN A 6 -6.900 -0.240 -5.248 1.00 0.00 N ATOM 0 H ASN A 6 -4.295 1.264 -9.217 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.094 1.872 -8.242 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.988 -0.476 -8.201 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.982 0.190 -6.930 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.684 -0.322 -4.600 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.959 -0.491 -4.945 1.00 0.00 H new ATOM 105 N TRP A 7 -5.900 3.202 -6.253 1.00 0.00 N ATOM 106 CA TRP A 7 -5.187 4.204 -5.448 1.00 0.00 C ATOM 107 C TRP A 7 -4.974 3.904 -3.979 1.00 0.00 C ATOM 108 O TRP A 7 -5.239 2.835 -3.469 1.00 0.00 O ATOM 109 CB TRP A 7 -5.953 5.486 -5.656 1.00 0.00 C ATOM 110 CG TRP A 7 -7.390 5.484 -5.164 1.00 0.00 C ATOM 111 CD1 TRP A 7 -7.818 5.101 -3.936 1.00 0.00 C ATOM 112 CD2 TRP A 7 -8.511 5.930 -5.820 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.096 5.289 -3.786 1.00 0.00 N ATOM 114 CE2 TRP A 7 -9.550 5.786 -4.907 1.00 0.00 C ATOM 115 CE3 TRP A 7 -8.764 6.441 -7.089 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -10.843 6.154 -5.260 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.060 6.810 -7.446 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.101 6.667 -6.529 1.00 0.00 C ATOM 0 H TRP A 7 -6.840 2.953 -5.944 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.154 4.240 -5.793 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.418 6.292 -5.154 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -5.954 5.718 -6.721 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.174 4.689 -3.173 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.643 5.086 -2.949 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.956 6.552 -7.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -11.649 6.042 -4.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.258 7.206 -8.431 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.106 6.954 -6.802 1.00 0.00 H new ATOM 129 N CYS A 8 -4.478 4.947 -3.383 1.00 0.00 N ATOM 130 CA CYS A 8 -4.147 5.003 -1.936 1.00 0.00 C ATOM 131 C CYS A 8 -5.167 5.880 -1.196 1.00 0.00 C ATOM 132 O CYS A 8 -5.364 5.748 -0.006 1.00 0.00 O ATOM 133 CB CYS A 8 -2.741 5.558 -1.882 1.00 0.00 C ATOM 134 SG CYS A 8 -2.403 6.767 -3.191 1.00 0.00 S ATOM 0 H CYS A 8 -4.277 5.818 -3.875 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.193 4.032 -1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.579 6.027 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.029 4.736 -1.962 1.00 0.00 H new ATOM 139 N GLY A 9 -5.788 6.779 -1.917 1.00 0.00 N ATOM 140 CA GLY A 9 -6.806 7.692 -1.301 1.00 0.00 C ATOM 141 C GLY A 9 -6.027 8.946 -0.923 1.00 0.00 C ATOM 142 O GLY A 9 -6.246 10.041 -1.402 1.00 0.00 O ATOM 0 H GLY A 9 -5.634 6.923 -2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.608 7.921 -2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.269 7.235 -0.426 1.00 0.00 H new ATOM 146 N LYS A 10 -5.118 8.684 -0.034 1.00 0.00 N ATOM 147 CA LYS A 10 -4.168 9.662 0.558 1.00 0.00 C ATOM 148 C LYS A 10 -2.914 8.797 0.440 1.00 0.00 C ATOM 149 O LYS A 10 -3.038 7.589 0.427 1.00 0.00 O ATOM 150 CB LYS A 10 -4.534 9.936 2.052 1.00 0.00 C ATOM 151 CG LYS A 10 -3.352 10.684 2.773 1.00 0.00 C ATOM 152 CD LYS A 10 -3.437 10.839 4.340 1.00 0.00 C ATOM 153 CE LYS A 10 -4.674 11.571 4.880 1.00 0.00 C ATOM 154 NZ LYS A 10 -5.871 10.703 4.725 1.00 0.00 N ATOM 0 H LYS A 10 -4.987 7.743 0.337 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.118 10.652 0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.442 10.537 2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.743 8.995 2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.427 10.158 2.537 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.271 11.681 2.340 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.405 9.845 4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.548 11.370 4.681 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.530 11.825 5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.819 12.508 4.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.457 10.764 5.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.425 11.019 3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.569 9.718 4.581 1.00 0.00 H new ATOM 168 N ASN A 11 -1.757 9.401 0.362 1.00 0.00 N ATOM 169 CA ASN A 11 -0.491 8.590 0.249 1.00 0.00 C ATOM 170 C ASN A 11 -0.536 7.275 1.070 1.00 0.00 C ATOM 171 O ASN A 11 0.093 6.294 0.728 1.00 0.00 O ATOM 172 CB ASN A 11 0.709 9.440 0.719 1.00 0.00 C ATOM 173 CG ASN A 11 0.388 10.136 2.043 1.00 0.00 C ATOM 174 OD1 ASN A 11 -0.122 9.560 2.977 1.00 0.00 O ATOM 175 ND2 ASN A 11 0.665 11.396 2.185 1.00 0.00 N ATOM 0 H ASN A 11 -1.626 10.413 0.371 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.386 8.312 -0.800 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.587 8.805 0.839 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.954 10.184 -0.039 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.452 11.869 3.063 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.095 11.913 1.418 1.00 0.00 H new ATOM 182 N GLU A 12 -1.290 7.351 2.137 1.00 0.00 N ATOM 183 CA GLU A 12 -1.522 6.241 3.108 1.00 0.00 C ATOM 184 C GLU A 12 -0.987 4.850 2.769 1.00 0.00 C ATOM 185 O GLU A 12 -0.023 4.418 3.370 1.00 0.00 O ATOM 186 CB GLU A 12 -3.040 6.139 3.341 1.00 0.00 C ATOM 187 CG GLU A 12 -3.501 7.334 4.182 1.00 0.00 C ATOM 188 CD GLU A 12 -5.035 7.436 4.254 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.712 6.786 3.481 1.00 0.00 O ATOM 190 OE2 GLU A 12 -5.447 8.210 5.103 1.00 0.00 O ATOM 0 H GLU A 12 -1.789 8.204 2.388 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.938 6.524 3.984 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.567 6.126 2.387 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.280 5.206 3.851 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -3.097 7.244 5.190 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.097 8.253 3.757 1.00 0.00 H new ATOM 197 N ASP A 13 -1.612 4.196 1.820 1.00 0.00 N ATOM 198 CA ASP A 13 -1.143 2.821 1.454 1.00 0.00 C ATOM 199 C ASP A 13 -0.539 2.727 0.043 1.00 0.00 C ATOM 200 O ASP A 13 -0.772 1.766 -0.670 1.00 0.00 O ATOM 201 CB ASP A 13 -2.365 1.856 1.604 1.00 0.00 C ATOM 202 CG ASP A 13 -1.931 0.469 2.103 1.00 0.00 C ATOM 203 OD1 ASP A 13 -1.100 -0.145 1.450 1.00 0.00 O ATOM 204 OD2 ASP A 13 -2.456 0.080 3.131 1.00 0.00 O ATOM 0 H ASP A 13 -2.411 4.545 1.291 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.329 2.543 2.124 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.085 2.285 2.301 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.871 1.756 0.644 1.00 0.00 H new ATOM 209 N CYS A 14 0.247 3.692 -0.357 1.00 0.00 N ATOM 210 CA CYS A 14 0.829 3.580 -1.733 1.00 0.00 C ATOM 211 C CYS A 14 2.185 2.891 -1.619 1.00 0.00 C ATOM 212 O CYS A 14 2.722 2.724 -0.538 1.00 0.00 O ATOM 213 CB CYS A 14 1.005 4.960 -2.358 1.00 0.00 C ATOM 214 SG CYS A 14 1.164 4.797 -4.150 1.00 0.00 S ATOM 0 H CYS A 14 0.505 4.520 0.180 1.00 0.00 H new ATOM 0 HA CYS A 14 0.157 3.004 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.151 5.592 -2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.890 5.447 -1.947 1.00 0.00 H new ATOM 219 N CYS A 15 2.708 2.465 -2.738 1.00 0.00 N ATOM 220 CA CYS A 15 4.030 1.770 -2.782 1.00 0.00 C ATOM 221 C CYS A 15 5.059 2.728 -3.394 1.00 0.00 C ATOM 222 O CYS A 15 5.347 2.698 -4.576 1.00 0.00 O ATOM 223 CB CYS A 15 3.858 0.500 -3.628 1.00 0.00 C ATOM 224 SG CYS A 15 4.760 -0.963 -3.063 1.00 0.00 S ATOM 0 H CYS A 15 2.262 2.573 -3.649 1.00 0.00 H new ATOM 0 HA CYS A 15 4.381 1.487 -1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.797 0.255 -3.666 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.171 0.723 -4.648 1.00 0.00 H new ATOM 229 N CYS A 16 5.560 3.557 -2.524 1.00 0.00 N ATOM 230 CA CYS A 16 6.581 4.586 -2.896 1.00 0.00 C ATOM 231 C CYS A 16 7.684 4.176 -3.907 1.00 0.00 C ATOM 232 O CYS A 16 8.118 3.045 -3.964 1.00 0.00 O ATOM 233 CB CYS A 16 7.173 5.034 -1.586 1.00 0.00 C ATOM 234 SG CYS A 16 7.326 3.759 -0.314 1.00 0.00 S ATOM 0 H CYS A 16 5.298 3.567 -1.538 1.00 0.00 H new ATOM 0 HA CYS A 16 6.074 5.372 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.163 5.448 -1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.560 5.844 -1.190 1.00 0.00 H new ATOM 239 N PRO A 17 8.113 5.151 -4.683 1.00 0.00 N ATOM 240 CA PRO A 17 7.854 6.613 -4.540 1.00 0.00 C ATOM 241 C PRO A 17 6.671 7.065 -5.392 1.00 0.00 C ATOM 242 O PRO A 17 6.733 7.222 -6.590 1.00 0.00 O ATOM 243 CB PRO A 17 9.169 7.234 -4.919 1.00 0.00 C ATOM 244 CG PRO A 17 9.501 6.422 -6.201 1.00 0.00 C ATOM 245 CD PRO A 17 8.986 4.978 -5.881 1.00 0.00 C ATOM 0 HA PRO A 17 7.551 6.913 -3.537 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.082 8.303 -5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.925 7.112 -4.143 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.003 6.838 -7.077 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.571 6.427 -6.410 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.430 4.559 -6.720 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.813 4.298 -5.675 1.00 0.00 H new ATOM 253 N MET A 18 5.596 7.262 -4.692 1.00 0.00 N ATOM 254 CA MET A 18 4.313 7.692 -5.283 1.00 0.00 C ATOM 255 C MET A 18 3.586 8.373 -4.157 1.00 0.00 C ATOM 256 O MET A 18 3.778 8.030 -3.006 1.00 0.00 O ATOM 257 CB MET A 18 3.702 6.418 -5.742 1.00 0.00 C ATOM 258 CG MET A 18 2.398 6.537 -6.481 1.00 0.00 C ATOM 259 SD MET A 18 2.154 5.235 -7.713 1.00 0.00 S ATOM 260 CE MET A 18 3.014 3.928 -6.802 1.00 0.00 C ATOM 0 H MET A 18 5.558 7.134 -3.681 1.00 0.00 H new ATOM 0 HA MET A 18 4.339 8.387 -6.122 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.417 5.908 -6.388 1.00 0.00 H new ATOM 0 HB3 MET A 18 3.546 5.780 -4.872 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.578 6.508 -5.764 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.355 7.508 -6.975 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.625 2.956 -7.106 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.081 3.975 -7.019 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.855 4.065 -5.732 1.00 0.00 H new ATOM 270 N LYS A 19 2.782 9.312 -4.537 1.00 0.00 N ATOM 271 CA LYS A 19 1.987 10.059 -3.501 1.00 0.00 C ATOM 272 C LYS A 19 0.546 9.900 -3.971 1.00 0.00 C ATOM 273 O LYS A 19 0.363 9.437 -5.086 1.00 0.00 O ATOM 274 CB LYS A 19 2.473 11.525 -3.498 1.00 0.00 C ATOM 275 CG LYS A 19 1.731 12.413 -2.446 1.00 0.00 C ATOM 276 CD LYS A 19 2.628 13.655 -2.195 1.00 0.00 C ATOM 277 CE LYS A 19 1.931 14.817 -1.471 1.00 0.00 C ATOM 278 NZ LYS A 19 2.905 15.957 -1.348 1.00 0.00 N ATOM 0 H LYS A 19 2.631 9.603 -5.503 1.00 0.00 H new ATOM 0 HA LYS A 19 2.092 9.701 -2.477 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.543 11.547 -3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.330 11.951 -4.491 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.750 12.713 -2.816 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.567 11.861 -1.521 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.494 13.348 -1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.003 14.015 -3.153 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.047 15.132 -2.025 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.593 14.500 -0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.404 16.858 -1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.337 15.944 -0.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.648 15.858 -2.069 1.00 0.00 H new ATOM 292 N CYS A 20 -0.453 10.258 -3.200 1.00 0.00 N ATOM 293 CA CYS A 20 -1.813 10.047 -3.777 1.00 0.00 C ATOM 294 C CYS A 20 -2.164 11.362 -4.465 1.00 0.00 C ATOM 295 O CYS A 20 -1.785 12.417 -3.989 1.00 0.00 O ATOM 296 CB CYS A 20 -2.715 9.669 -2.622 1.00 0.00 C ATOM 297 SG CYS A 20 -3.763 8.255 -3.027 1.00 0.00 S ATOM 0 H CYS A 20 -0.397 10.659 -2.264 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.903 9.250 -4.515 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.108 9.433 -1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.341 10.521 -2.355 1.00 0.00 H new ATOM 302 N ILE A 21 -2.878 11.260 -5.553 1.00 0.00 N ATOM 303 CA ILE A 21 -3.272 12.456 -6.345 1.00 0.00 C ATOM 304 C ILE A 21 -4.702 12.826 -6.482 1.00 0.00 C ATOM 305 O ILE A 21 -5.612 12.056 -6.310 1.00 0.00 O ATOM 306 CB ILE A 21 -2.622 12.256 -7.730 1.00 0.00 C ATOM 307 CG1 ILE A 21 -1.121 12.376 -7.568 1.00 0.00 C ATOM 308 CG2 ILE A 21 -3.070 13.227 -8.839 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.707 13.658 -6.879 1.00 0.00 C ATOM 0 H ILE A 21 -3.212 10.374 -5.934 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.923 13.314 -5.771 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.949 11.271 -8.064 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.753 11.525 -6.995 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.649 12.327 -8.549 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.546 12.989 -9.765 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.144 13.130 -8.995 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.837 14.250 -8.543 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.379 13.689 -6.790 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.048 14.512 -7.464 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.153 13.698 -5.885 1.00 0.00 H new ATOM 321 N TYR A 22 -4.797 14.068 -6.839 1.00 0.00 N ATOM 322 CA TYR A 22 -6.100 14.732 -7.028 1.00 0.00 C ATOM 323 C TYR A 22 -6.237 15.324 -8.429 1.00 0.00 C ATOM 324 O TYR A 22 -7.094 14.911 -9.180 1.00 0.00 O ATOM 325 CB TYR A 22 -6.086 15.722 -5.837 1.00 0.00 C ATOM 326 CG TYR A 22 -5.787 14.813 -4.622 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.721 13.949 -4.082 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.507 14.815 -4.105 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.365 13.107 -3.053 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.157 13.975 -3.083 1.00 0.00 C ATOM 331 CZ TYR A 22 -5.082 13.116 -2.544 1.00 0.00 C ATOM 332 OH TYR A 22 -4.710 12.287 -1.506 1.00 0.00 O ATOM 0 H TYR A 22 -3.992 14.670 -7.013 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.985 14.096 -7.006 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.323 16.491 -5.962 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.041 16.236 -5.730 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.730 13.935 -4.467 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.770 15.490 -4.514 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.098 12.431 -2.639 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.148 13.988 -2.699 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.385 11.586 -1.390 1.00 0.00 H new ATOM 342 N ALA A 23 -5.385 16.274 -8.727 1.00 0.00 N ATOM 343 CA ALA A 23 -5.349 16.989 -10.049 1.00 0.00 C ATOM 344 C ALA A 23 -6.623 17.834 -10.132 1.00 0.00 C ATOM 345 O ALA A 23 -6.589 19.043 -10.029 1.00 0.00 O ATOM 346 CB ALA A 23 -5.301 15.963 -11.228 1.00 0.00 C ATOM 0 H ALA A 23 -4.674 16.601 -8.073 1.00 0.00 H new ATOM 0 HA ALA A 23 -4.459 17.614 -10.126 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.275 16.500 -12.176 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -4.408 15.345 -11.136 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.186 15.328 -11.194 1.00 0.00 H new ATOM 352 N TRP A 24 -7.702 17.129 -10.316 1.00 0.00 N ATOM 353 CA TRP A 24 -9.060 17.710 -10.421 1.00 0.00 C ATOM 354 C TRP A 24 -10.031 16.580 -10.040 1.00 0.00 C ATOM 355 O TRP A 24 -9.801 15.449 -10.412 1.00 0.00 O ATOM 356 CB TRP A 24 -9.330 18.194 -11.874 1.00 0.00 C ATOM 357 CG TRP A 24 -10.849 18.252 -12.031 1.00 0.00 C ATOM 358 CD1 TRP A 24 -11.631 17.270 -12.572 1.00 0.00 C ATOM 359 CD2 TRP A 24 -11.715 19.237 -11.628 1.00 0.00 C ATOM 360 NE1 TRP A 24 -12.893 17.583 -12.524 1.00 0.00 N ATOM 361 CE2 TRP A 24 -12.984 18.762 -11.961 1.00 0.00 C ATOM 362 CE3 TRP A 24 -11.569 20.474 -11.009 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -14.108 19.530 -11.673 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -12.695 21.242 -10.721 1.00 0.00 C ATOM 365 CH2 TRP A 24 -13.964 20.770 -11.052 1.00 0.00 C ATOM 0 H TRP A 24 -7.690 16.113 -10.402 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.179 18.575 -9.768 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -8.883 19.173 -12.047 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -8.890 17.510 -12.600 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -11.249 16.349 -12.987 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -13.669 17.014 -12.863 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.585 20.838 -10.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.092 19.166 -11.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.585 22.203 -10.241 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -14.837 21.365 -10.827 1.00 0.00 H new ATOM 376 N TYR A 25 -11.058 16.973 -9.331 1.00 0.00 N ATOM 377 CA TYR A 25 -12.200 16.144 -8.792 1.00 0.00 C ATOM 378 C TYR A 25 -11.971 15.978 -7.290 1.00 0.00 C ATOM 379 O TYR A 25 -10.911 16.316 -6.800 1.00 0.00 O ATOM 380 CB TYR A 25 -12.296 14.711 -9.491 1.00 0.00 C ATOM 381 CG TYR A 25 -11.491 13.529 -8.879 1.00 0.00 C ATOM 382 CD1 TYR A 25 -10.261 13.654 -8.246 1.00 0.00 C ATOM 383 CD2 TYR A 25 -12.034 12.262 -8.990 1.00 0.00 C ATOM 384 CE1 TYR A 25 -9.608 12.537 -7.747 1.00 0.00 C ATOM 385 CE2 TYR A 25 -11.381 11.153 -8.494 1.00 0.00 C ATOM 386 CZ TYR A 25 -10.163 11.281 -7.869 1.00 0.00 C ATOM 387 OH TYR A 25 -9.517 10.163 -7.384 1.00 0.00 O ATOM 0 H TYR A 25 -11.162 17.954 -9.074 1.00 0.00 H new ATOM 0 HA TYR A 25 -13.141 16.652 -9.002 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -13.347 14.421 -9.510 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.979 14.826 -10.527 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -9.809 14.629 -8.142 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.991 12.138 -9.476 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.653 12.653 -7.257 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.830 10.176 -8.597 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.988 9.831 -6.591 1.00 0.00 H new ATOM 397 N ASN A 26 -12.949 15.474 -6.585 1.00 0.00 N ATOM 398 CA ASN A 26 -12.787 15.285 -5.104 1.00 0.00 C ATOM 399 C ASN A 26 -13.323 13.911 -4.707 1.00 0.00 C ATOM 400 O ASN A 26 -14.279 13.815 -3.964 1.00 0.00 O ATOM 401 CB ASN A 26 -13.567 16.398 -4.358 1.00 0.00 C ATOM 402 CG ASN A 26 -13.159 17.771 -4.894 1.00 0.00 C ATOM 403 OD1 ASN A 26 -13.505 18.142 -5.996 1.00 0.00 O ATOM 404 ND2 ASN A 26 -12.430 18.569 -4.174 1.00 0.00 N ATOM 0 H ASN A 26 -13.851 15.185 -6.964 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.732 15.346 -4.835 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.639 16.252 -4.488 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.365 16.341 -3.288 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.162 19.483 -4.539 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -12.126 18.282 -3.244 1.00 0.00 H new ATOM 411 N GLN A 27 -12.708 12.874 -5.203 1.00 0.00 N ATOM 412 CA GLN A 27 -13.176 11.492 -4.865 1.00 0.00 C ATOM 413 C GLN A 27 -11.925 10.696 -4.587 1.00 0.00 C ATOM 414 O GLN A 27 -11.381 10.085 -5.486 1.00 0.00 O ATOM 415 CB GLN A 27 -13.962 10.902 -6.062 1.00 0.00 C ATOM 416 CG GLN A 27 -15.302 11.663 -6.241 1.00 0.00 C ATOM 417 CD GLN A 27 -16.259 11.320 -5.091 1.00 0.00 C ATOM 418 OE1 GLN A 27 -16.887 10.284 -5.076 1.00 0.00 O ATOM 419 NE2 GLN A 27 -16.410 12.144 -4.100 1.00 0.00 N ATOM 0 H GLN A 27 -11.903 12.919 -5.827 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.846 11.477 -4.005 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.367 10.978 -6.972 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.155 9.842 -5.895 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -15.119 12.737 -6.265 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -15.757 11.396 -7.195 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.894 13.024 -4.085 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -17.044 11.912 -3.336 1.00 0.00 H new ATOM 428 N GLN A 28 -11.504 10.736 -3.348 1.00 0.00 N ATOM 429 CA GLN A 28 -10.273 9.996 -2.940 1.00 0.00 C ATOM 430 C GLN A 28 -9.119 10.594 -3.769 1.00 0.00 C ATOM 431 O GLN A 28 -9.239 11.696 -4.274 1.00 0.00 O ATOM 432 CB GLN A 28 -10.476 8.467 -3.225 1.00 0.00 C ATOM 433 CG GLN A 28 -11.615 7.866 -2.338 1.00 0.00 C ATOM 434 CD GLN A 28 -12.978 8.493 -2.665 1.00 0.00 C ATOM 435 OE1 GLN A 28 -13.458 8.444 -3.778 1.00 0.00 O ATOM 436 NE2 GLN A 28 -13.657 9.104 -1.738 1.00 0.00 N ATOM 0 H GLN A 28 -11.963 11.253 -2.598 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.053 10.094 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.718 8.321 -4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -9.545 7.933 -3.035 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.664 6.788 -2.490 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.382 8.029 -1.286 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.285 9.165 -0.790 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.561 9.522 -1.959 1.00 0.00 H new ATOM 445 N GLY A 29 -8.036 9.879 -3.889 1.00 0.00 N ATOM 446 CA GLY A 29 -6.879 10.400 -4.676 1.00 0.00 C ATOM 447 C GLY A 29 -6.165 9.232 -5.325 1.00 0.00 C ATOM 448 O GLY A 29 -6.456 8.135 -4.894 1.00 0.00 O ATOM 0 H GLY A 29 -7.900 8.956 -3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.224 11.101 -5.436 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.196 10.946 -4.026 1.00 0.00 H new ATOM 452 N SER A 30 -5.278 9.439 -6.284 1.00 0.00 N ATOM 453 CA SER A 30 -4.591 8.258 -6.913 1.00 0.00 C ATOM 454 C SER A 30 -3.088 8.095 -6.722 1.00 0.00 C ATOM 455 O SER A 30 -2.356 9.060 -6.690 1.00 0.00 O ATOM 456 CB SER A 30 -4.854 8.261 -8.445 1.00 0.00 C ATOM 457 OG SER A 30 -4.157 9.396 -8.966 1.00 0.00 O ATOM 0 H SER A 30 -5.007 10.352 -6.649 1.00 0.00 H new ATOM 0 HA SER A 30 -5.034 7.423 -6.370 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.495 7.339 -8.904 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.921 8.328 -8.657 1.00 0.00 H new ATOM 0 HG SER A 30 -4.415 9.538 -9.901 1.00 0.00 H new ATOM 463 N CYS A 31 -2.649 6.866 -6.604 1.00 0.00 N ATOM 464 CA CYS A 31 -1.191 6.612 -6.426 1.00 0.00 C ATOM 465 C CYS A 31 -0.593 7.179 -7.713 1.00 0.00 C ATOM 466 O CYS A 31 -0.751 6.560 -8.752 1.00 0.00 O ATOM 467 CB CYS A 31 -0.929 5.104 -6.337 1.00 0.00 C ATOM 468 SG CYS A 31 -0.723 4.345 -4.714 1.00 0.00 S ATOM 0 H CYS A 31 -3.237 6.033 -6.623 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.775 7.055 -5.521 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.756 4.597 -6.835 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.030 4.892 -6.916 1.00 0.00 H new ATOM 473 N GLN A 32 0.060 8.306 -7.643 1.00 0.00 N ATOM 474 CA GLN A 32 0.624 8.847 -8.891 1.00 0.00 C ATOM 475 C GLN A 32 2.059 9.096 -8.567 1.00 0.00 C ATOM 476 O GLN A 32 2.421 9.643 -7.534 1.00 0.00 O ATOM 477 CB GLN A 32 -0.126 10.115 -9.221 1.00 0.00 C ATOM 478 CG GLN A 32 -0.260 10.330 -10.716 1.00 0.00 C ATOM 479 CD GLN A 32 -1.006 9.133 -11.349 1.00 0.00 C ATOM 480 OE1 GLN A 32 -0.570 8.525 -12.312 1.00 0.00 O ATOM 481 NE2 GLN A 32 -2.145 8.743 -10.846 1.00 0.00 N ATOM 0 H GLN A 32 0.220 8.855 -6.799 1.00 0.00 H new ATOM 0 HA GLN A 32 0.540 8.192 -9.758 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.118 10.076 -8.771 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.391 10.966 -8.778 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.803 11.255 -10.913 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.726 10.437 -11.168 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.540 9.228 -10.040 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.641 7.953 -11.258 1.00 0.00 H new ATOM 490 N THR A 33 2.857 8.696 -9.498 1.00 0.00 N ATOM 491 CA THR A 33 4.302 8.845 -9.328 1.00 0.00 C ATOM 492 C THR A 33 4.859 10.216 -9.598 1.00 0.00 C ATOM 493 O THR A 33 5.836 10.398 -10.304 1.00 0.00 O ATOM 494 CB THR A 33 4.965 7.823 -10.254 1.00 0.00 C ATOM 495 OG1 THR A 33 3.928 7.106 -10.933 1.00 0.00 O ATOM 496 CG2 THR A 33 5.642 6.862 -9.365 1.00 0.00 C ATOM 0 H THR A 33 2.563 8.269 -10.376 1.00 0.00 H new ATOM 0 HA THR A 33 4.518 8.679 -8.273 1.00 0.00 H new ATOM 0 HB THR A 33 5.643 8.294 -10.966 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.328 6.444 -11.535 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.139 6.100 -9.965 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.381 7.386 -8.758 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.907 6.389 -8.714 1.00 0.00 H new ATOM 504 N THR A 34 4.214 11.182 -9.022 1.00 0.00 N ATOM 505 CA THR A 34 4.734 12.537 -9.252 1.00 0.00 C ATOM 506 C THR A 34 4.438 13.406 -8.081 1.00 0.00 C ATOM 507 O THR A 34 3.731 12.963 -7.203 1.00 0.00 O ATOM 508 CB THR A 34 4.117 13.065 -10.564 1.00 0.00 C ATOM 509 OG1 THR A 34 4.544 14.419 -10.679 1.00 0.00 O ATOM 510 CG2 THR A 34 2.596 13.088 -10.440 1.00 0.00 C ATOM 0 H THR A 34 3.388 11.097 -8.430 1.00 0.00 H new ATOM 0 HA THR A 34 5.819 12.532 -9.358 1.00 0.00 H new ATOM 0 HB THR A 34 4.412 12.445 -11.410 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.180 14.808 -11.502 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.161 13.461 -11.367 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.231 12.079 -10.248 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.308 13.741 -9.616 1.00 0.00 H new ATOM 518 N ILE A 35 5.003 14.583 -8.138 1.00 0.00 N ATOM 519 CA ILE A 35 4.910 15.672 -7.118 1.00 0.00 C ATOM 520 C ILE A 35 5.815 15.220 -5.971 1.00 0.00 C ATOM 521 O ILE A 35 6.634 15.956 -5.460 1.00 0.00 O ATOM 522 CB ILE A 35 3.402 15.877 -6.652 1.00 0.00 C ATOM 523 CG1 ILE A 35 3.220 17.358 -6.187 1.00 0.00 C ATOM 524 CG2 ILE A 35 3.011 15.043 -5.408 1.00 0.00 C ATOM 525 CD1 ILE A 35 3.450 18.358 -7.341 1.00 0.00 C ATOM 0 H ILE A 35 5.582 14.854 -8.933 1.00 0.00 H new ATOM 0 HA ILE A 35 5.227 16.639 -7.508 1.00 0.00 H new ATOM 0 HB ILE A 35 2.791 15.581 -7.505 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.215 17.491 -5.786 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.917 17.572 -5.377 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.969 15.237 -5.153 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.140 13.983 -5.626 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.648 15.321 -4.569 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.313 19.375 -6.974 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.464 18.244 -7.725 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.735 18.162 -8.140 1.00 0.00 H new ATOM 537 N THR A 36 5.640 14.000 -5.557 1.00 0.00 N ATOM 538 CA THR A 36 6.467 13.431 -4.454 1.00 0.00 C ATOM 539 C THR A 36 6.579 11.925 -4.779 1.00 0.00 C ATOM 540 O THR A 36 6.639 11.085 -3.903 1.00 0.00 O ATOM 541 CB THR A 36 5.742 13.685 -3.096 1.00 0.00 C ATOM 542 OG1 THR A 36 5.399 15.074 -3.023 1.00 0.00 O ATOM 543 CG2 THR A 36 6.721 13.522 -1.933 1.00 0.00 C ATOM 0 H THR A 36 4.946 13.359 -5.942 1.00 0.00 H new ATOM 0 HA THR A 36 7.456 13.881 -4.371 1.00 0.00 H new ATOM 0 HB THR A 36 4.896 13.000 -3.039 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.490 15.385 -2.098 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.201 13.702 -0.992 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.125 12.510 -1.936 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.536 14.238 -2.040 1.00 0.00 H new ATOM 551 N GLY A 37 6.614 11.639 -6.057 1.00 0.00 N ATOM 552 CA GLY A 37 6.716 10.224 -6.536 1.00 0.00 C ATOM 553 C GLY A 37 7.991 9.986 -7.318 1.00 0.00 C ATOM 554 O GLY A 37 8.050 9.176 -8.219 1.00 0.00 O ATOM 0 H GLY A 37 6.576 12.336 -6.800 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.682 9.548 -5.682 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.856 9.989 -7.163 1.00 0.00 H new ATOM 558 N LEU A 38 8.988 10.726 -6.935 1.00 0.00 N ATOM 559 CA LEU A 38 10.319 10.608 -7.605 1.00 0.00 C ATOM 560 C LEU A 38 11.454 10.889 -6.622 1.00 0.00 C ATOM 561 O LEU A 38 12.200 10.015 -6.232 1.00 0.00 O ATOM 562 CB LEU A 38 10.323 11.602 -8.785 1.00 0.00 C ATOM 563 CG LEU A 38 11.750 11.775 -9.401 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.250 10.441 -10.015 1.00 0.00 C ATOM 565 CD2 LEU A 38 11.680 12.839 -10.505 1.00 0.00 C ATOM 0 H LEU A 38 8.943 11.413 -6.183 1.00 0.00 H new ATOM 0 HA LEU A 38 10.481 9.594 -7.970 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.636 11.253 -9.555 1.00 0.00 H new ATOM 0 HB3 LEU A 38 9.955 12.570 -8.445 1.00 0.00 H new ATOM 0 HG LEU A 38 12.443 12.077 -8.615 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.244 10.585 -10.438 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.293 9.677 -9.239 1.00 0.00 H new ATOM 0 HD13 LEU A 38 11.565 10.123 -10.800 1.00 0.00 H new ATOM 0 HD21 LEU A 38 12.668 12.972 -10.945 1.00 0.00 H new ATOM 0 HD22 LEU A 38 10.979 12.518 -11.276 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.343 13.784 -10.079 1.00 0.00 H new ATOM 577 N PHE A 39 11.553 12.124 -6.217 1.00 0.00 N ATOM 578 CA PHE A 39 12.623 12.549 -5.258 1.00 0.00 C ATOM 579 C PHE A 39 12.087 12.374 -3.837 1.00 0.00 C ATOM 580 O PHE A 39 12.135 13.264 -3.011 1.00 0.00 O ATOM 581 CB PHE A 39 12.984 14.044 -5.553 1.00 0.00 C ATOM 582 CG PHE A 39 11.703 14.802 -5.960 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.889 15.402 -5.019 1.00 0.00 C ATOM 584 CD2 PHE A 39 11.340 14.862 -7.293 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.733 16.048 -5.406 1.00 0.00 C ATOM 586 CE2 PHE A 39 10.186 15.507 -7.683 1.00 0.00 C ATOM 587 CZ PHE A 39 9.381 16.100 -6.738 1.00 0.00 C ATOM 0 H PHE A 39 10.928 12.874 -6.513 1.00 0.00 H new ATOM 0 HA PHE A 39 13.525 11.947 -5.367 1.00 0.00 H new ATOM 0 HB2 PHE A 39 13.429 14.504 -4.671 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.725 14.102 -6.351 1.00 0.00 H new ATOM 0 HD1 PHE A 39 11.159 15.365 -3.974 1.00 0.00 H new ATOM 0 HD2 PHE A 39 11.969 14.397 -8.038 1.00 0.00 H new ATOM 0 HE1 PHE A 39 9.102 16.514 -4.664 1.00 0.00 H new ATOM 0 HE2 PHE A 39 9.914 15.547 -8.728 1.00 0.00 H new ATOM 0 HZ PHE A 39 8.475 16.605 -7.039 1.00 0.00 H new ATOM 597 N LYS A 40 11.595 11.189 -3.603 1.00 0.00 N ATOM 598 CA LYS A 40 11.020 10.829 -2.273 1.00 0.00 C ATOM 599 C LYS A 40 11.886 9.680 -1.748 1.00 0.00 C ATOM 600 O LYS A 40 12.328 8.854 -2.520 1.00 0.00 O ATOM 601 CB LYS A 40 9.509 10.416 -2.516 1.00 0.00 C ATOM 602 CG LYS A 40 8.709 9.962 -1.241 1.00 0.00 C ATOM 603 CD LYS A 40 9.110 8.512 -0.808 1.00 0.00 C ATOM 604 CE LYS A 40 8.297 7.994 0.404 1.00 0.00 C ATOM 605 NZ LYS A 40 8.376 8.932 1.558 1.00 0.00 N ATOM 0 H LYS A 40 11.566 10.438 -4.292 1.00 0.00 H new ATOM 0 HA LYS A 40 11.023 11.635 -1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.989 11.262 -2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.487 9.605 -3.244 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.901 10.655 -0.422 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.639 10.000 -1.447 1.00 0.00 H new ATOM 0 HD2 LYS A 40 8.967 7.835 -1.650 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.171 8.493 -0.561 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.255 7.860 0.114 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.672 7.015 0.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.863 8.530 2.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.372 9.080 1.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.948 9.843 1.295 1.00 0.00 H new ATOM 619 N LYS A 41 12.106 9.655 -0.461 1.00 0.00 N ATOM 620 CA LYS A 41 12.932 8.568 0.141 1.00 0.00 C ATOM 621 C LYS A 41 11.922 7.731 0.934 1.00 0.00 C ATOM 622 O LYS A 41 11.155 8.264 1.724 1.00 0.00 O ATOM 623 CB LYS A 41 14.020 9.167 1.095 1.00 0.00 C ATOM 624 CG LYS A 41 15.083 9.960 0.265 1.00 0.00 C ATOM 625 CD LYS A 41 16.142 10.672 1.176 1.00 0.00 C ATOM 626 CE LYS A 41 16.919 9.690 2.091 1.00 0.00 C ATOM 627 NZ LYS A 41 17.635 8.651 1.284 1.00 0.00 N ATOM 0 H LYS A 41 11.748 10.343 0.202 1.00 0.00 H new ATOM 0 HA LYS A 41 13.468 7.984 -0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 41 13.551 9.826 1.825 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.506 8.367 1.653 1.00 0.00 H new ATOM 0 HG2 LYS A 41 15.593 9.277 -0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.578 10.704 -0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 41 16.851 11.210 0.546 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.639 11.415 1.795 1.00 0.00 H new ATOM 0 HE2 LYS A 41 17.637 10.243 2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.227 9.206 2.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 18.200 8.049 1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.941 8.065 0.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.262 9.116 0.597 1.00 0.00 H new ATOM 641 N CYS A 42 11.932 6.456 0.666 1.00 0.00 N ATOM 642 CA CYS A 42 11.032 5.493 1.343 1.00 0.00 C ATOM 643 C CYS A 42 11.983 4.346 1.692 1.00 0.00 C ATOM 644 O CYS A 42 11.896 3.888 2.814 1.00 0.00 O ATOM 645 CB CYS A 42 9.914 5.008 0.382 1.00 0.00 C ATOM 646 SG CYS A 42 8.289 4.771 1.142 1.00 0.00 S ATOM 647 OXT CYS A 42 12.745 4.002 0.798 1.00 0.00 O ATOM 0 H CYS A 42 12.553 6.030 -0.022 1.00 0.00 H new ATOM 0 HA CYS A 42 10.515 5.912 2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.816 5.730 -0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.228 4.066 -0.067 1.00 0.00 H new