USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 230 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 150:sc= 0.47 (180deg=0.167) USER MOD Single : A 8 SER OG : rot 41:sc= 0.6 USER MOD Single : A 10 THR OG1 : rot 88:sc= 0.49 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.254 K(o=-0.25,f=-1.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.0233 K(o=-0.023,f=-0.55) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.589 11.666 3.336 1.00 0.00 N ATOM 2 CA GLY A 1 7.402 10.551 4.309 1.00 0.00 C ATOM 3 C GLY A 1 6.459 9.504 3.713 1.00 0.00 C ATOM 4 O GLY A 1 5.251 9.616 3.815 1.00 0.00 O ATOM 0 H1 GLY A 1 8.230 12.377 3.742 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.998 11.293 2.455 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.669 12.106 3.131 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.364 10.096 4.546 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.992 10.935 5.243 1.00 0.00 H new ATOM 10 N CYS A 2 7.002 8.489 3.091 1.00 0.00 N ATOM 11 CA CYS A 2 6.142 7.428 2.483 1.00 0.00 C ATOM 12 C CYS A 2 5.937 6.269 3.468 1.00 0.00 C ATOM 13 O CYS A 2 6.645 6.142 4.451 1.00 0.00 O ATOM 14 CB CYS A 2 6.906 6.958 1.240 1.00 0.00 C ATOM 15 SG CYS A 2 8.347 5.978 1.734 1.00 0.00 S ATOM 0 H CYS A 2 8.006 8.349 2.977 1.00 0.00 H new ATOM 0 HA CYS A 2 5.149 7.800 2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.251 6.362 0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.225 7.818 0.652 1.00 0.00 H new ATOM 20 N LYS A 3 4.969 5.425 3.208 1.00 0.00 N ATOM 21 CA LYS A 3 4.709 4.269 4.122 1.00 0.00 C ATOM 22 C LYS A 3 5.543 3.056 3.695 1.00 0.00 C ATOM 23 O LYS A 3 5.995 2.966 2.568 1.00 0.00 O ATOM 24 CB LYS A 3 3.216 3.968 3.975 1.00 0.00 C ATOM 25 CG LYS A 3 2.395 5.065 4.661 1.00 0.00 C ATOM 26 CD LYS A 3 0.913 4.879 4.323 1.00 0.00 C ATOM 27 CE LYS A 3 0.114 6.081 4.836 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.147 5.796 6.277 1.00 0.00 N ATOM 0 H LYS A 3 4.347 5.486 2.402 1.00 0.00 H new ATOM 0 HA LYS A 3 4.979 4.495 5.154 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.950 3.908 2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.986 2.999 4.417 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.541 5.022 5.740 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.734 6.047 4.332 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.785 4.778 3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.539 3.961 4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.676 7.007 4.714 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.818 6.198 4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.208 6.691 6.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.043 5.277 6.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.629 5.221 6.663 1.00 0.00 H new ATOM 42 N GLY A 4 5.748 2.121 4.590 1.00 0.00 N ATOM 43 CA GLY A 4 6.550 0.908 4.248 1.00 0.00 C ATOM 44 C GLY A 4 5.612 -0.269 3.973 1.00 0.00 C ATOM 45 O GLY A 4 5.087 -0.414 2.884 1.00 0.00 O ATOM 0 H GLY A 4 5.393 2.147 5.546 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.169 1.104 3.373 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.225 0.664 5.068 1.00 0.00 H new ATOM 49 N PHE A 5 5.399 -1.113 4.955 1.00 0.00 N ATOM 50 CA PHE A 5 4.496 -2.288 4.762 1.00 0.00 C ATOM 51 C PHE A 5 3.485 -2.381 5.914 1.00 0.00 C ATOM 52 O PHE A 5 3.827 -2.192 7.067 1.00 0.00 O ATOM 53 CB PHE A 5 5.431 -3.503 4.758 1.00 0.00 C ATOM 54 CG PHE A 5 4.625 -4.771 4.597 1.00 0.00 C ATOM 55 CD1 PHE A 5 4.210 -5.181 3.323 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.291 -5.534 5.721 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.463 -6.356 3.177 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.544 -6.708 5.574 1.00 0.00 C ATOM 59 CZ PHE A 5 3.130 -7.118 4.302 1.00 0.00 C ATOM 0 H PHE A 5 5.814 -1.037 5.884 1.00 0.00 H new ATOM 0 HA PHE A 5 3.914 -2.218 3.843 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.153 -3.415 3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.000 -3.539 5.687 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.466 -4.591 2.455 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.610 -5.217 6.703 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.144 -6.674 2.196 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.287 -7.297 6.442 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.553 -8.024 4.188 1.00 0.00 H new ATOM 69 N GLY A 6 2.244 -2.671 5.604 1.00 0.00 N ATOM 70 CA GLY A 6 1.198 -2.781 6.668 1.00 0.00 C ATOM 71 C GLY A 6 0.692 -1.387 7.075 1.00 0.00 C ATOM 72 O GLY A 6 -0.029 -1.249 8.046 1.00 0.00 O ATOM 0 H GLY A 6 1.910 -2.837 4.655 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.366 -3.385 6.306 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.609 -3.293 7.538 1.00 0.00 H new ATOM 76 N ASP A 7 1.058 -0.356 6.349 1.00 0.00 N ATOM 77 CA ASP A 7 0.593 1.022 6.706 1.00 0.00 C ATOM 78 C ASP A 7 -0.721 1.344 5.982 1.00 0.00 C ATOM 79 O ASP A 7 -0.811 1.239 4.775 1.00 0.00 O ATOM 80 CB ASP A 7 1.712 1.956 6.233 1.00 0.00 C ATOM 81 CG ASP A 7 2.970 1.724 7.076 1.00 0.00 C ATOM 82 OD1 ASP A 7 3.089 2.354 8.113 1.00 0.00 O ATOM 83 OD2 ASP A 7 3.793 0.920 6.667 1.00 0.00 O ATOM 0 H ASP A 7 1.658 -0.410 5.526 1.00 0.00 H new ATOM 0 HA ASP A 7 0.400 1.128 7.774 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.929 1.775 5.180 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.392 2.995 6.318 1.00 0.00 H new ATOM 88 N SER A 8 -1.737 1.737 6.715 1.00 0.00 N ATOM 89 CA SER A 8 -3.049 2.069 6.072 1.00 0.00 C ATOM 90 C SER A 8 -2.885 3.245 5.098 1.00 0.00 C ATOM 91 O SER A 8 -2.611 4.362 5.497 1.00 0.00 O ATOM 92 CB SER A 8 -3.986 2.449 7.226 1.00 0.00 C ATOM 93 OG SER A 8 -3.387 3.477 8.008 1.00 0.00 O ATOM 0 H SER A 8 -1.714 1.842 7.729 1.00 0.00 H new ATOM 0 HA SER A 8 -3.442 1.232 5.494 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.944 2.789 6.833 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.187 1.576 7.847 1.00 0.00 H new ATOM 0 HG SER A 8 -2.955 4.128 7.417 1.00 0.00 H new ATOM 99 N CYS A 9 -3.044 2.996 3.822 1.00 0.00 N ATOM 100 CA CYS A 9 -2.894 4.089 2.813 1.00 0.00 C ATOM 101 C CYS A 9 -4.142 4.165 1.923 1.00 0.00 C ATOM 102 O CYS A 9 -4.909 3.224 1.829 1.00 0.00 O ATOM 103 CB CYS A 9 -1.644 3.705 2.003 1.00 0.00 C ATOM 104 SG CYS A 9 -2.068 3.437 0.260 1.00 0.00 S ATOM 0 H CYS A 9 -3.272 2.080 3.435 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.787 5.073 3.269 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.896 4.494 2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.199 2.800 2.418 1.00 0.00 H new ATOM 109 N THR A 10 -4.347 5.283 1.269 1.00 0.00 N ATOM 110 CA THR A 10 -5.544 5.428 0.381 1.00 0.00 C ATOM 111 C THR A 10 -5.345 4.627 -0.913 1.00 0.00 C ATOM 112 O THR A 10 -4.367 4.820 -1.611 1.00 0.00 O ATOM 113 CB THR A 10 -5.639 6.927 0.064 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.584 7.674 1.272 1.00 0.00 O ATOM 115 CG2 THR A 10 -6.958 7.219 -0.655 1.00 0.00 C ATOM 0 H THR A 10 -3.738 6.100 1.311 1.00 0.00 H new ATOM 0 HA THR A 10 -6.450 5.054 0.858 1.00 0.00 H new ATOM 0 HB THR A 10 -4.806 7.212 -0.578 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.649 7.857 1.501 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.022 8.284 -0.879 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.000 6.650 -1.584 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.792 6.931 -0.015 1.00 0.00 H new ATOM 123 N PRO A 11 -6.286 3.755 -1.198 1.00 0.00 N ATOM 124 CA PRO A 11 -6.206 2.929 -2.429 1.00 0.00 C ATOM 125 C PRO A 11 -6.452 3.802 -3.662 1.00 0.00 C ATOM 126 O PRO A 11 -7.408 4.553 -3.726 1.00 0.00 O ATOM 127 CB PRO A 11 -7.314 1.896 -2.246 1.00 0.00 C ATOM 128 CG PRO A 11 -8.287 2.536 -1.308 1.00 0.00 C ATOM 129 CD PRO A 11 -7.497 3.459 -0.417 1.00 0.00 C ATOM 0 HA PRO A 11 -5.232 2.463 -2.578 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.786 1.650 -3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.922 0.966 -1.835 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.047 3.089 -1.859 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.807 1.782 -0.718 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.055 4.366 -0.187 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.253 2.985 0.534 1.00 0.00 H new ATOM 137 N GLY A 12 -5.577 3.724 -4.630 1.00 0.00 N ATOM 138 CA GLY A 12 -5.728 4.562 -5.854 1.00 0.00 C ATOM 139 C GLY A 12 -4.737 5.729 -5.784 1.00 0.00 C ATOM 140 O GLY A 12 -4.287 6.230 -6.796 1.00 0.00 O ATOM 0 H GLY A 12 -4.761 3.113 -4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.542 3.963 -6.746 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.748 4.938 -5.929 1.00 0.00 H new ATOM 144 N LYS A 13 -4.387 6.155 -4.591 1.00 0.00 N ATOM 145 CA LYS A 13 -3.416 7.283 -4.445 1.00 0.00 C ATOM 146 C LYS A 13 -2.001 6.743 -4.177 1.00 0.00 C ATOM 147 O LYS A 13 -1.021 7.422 -4.417 1.00 0.00 O ATOM 148 CB LYS A 13 -3.918 8.092 -3.244 1.00 0.00 C ATOM 149 CG LYS A 13 -3.859 9.588 -3.571 1.00 0.00 C ATOM 150 CD LYS A 13 -5.276 10.171 -3.578 1.00 0.00 C ATOM 151 CE LYS A 13 -5.485 11.005 -4.847 1.00 0.00 C ATOM 152 NZ LYS A 13 -6.262 12.200 -4.409 1.00 0.00 N ATOM 0 H LYS A 13 -4.734 5.768 -3.713 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.356 7.890 -5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.940 7.803 -3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.308 7.877 -2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.245 10.107 -2.835 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.388 9.740 -4.542 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.011 9.367 -3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.429 10.791 -2.695 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.532 11.296 -5.288 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.027 10.439 -5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.442 12.816 -5.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.168 11.894 -4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.719 12.724 -3.694 1.00 0.00 H new ATOM 166 N ASN A 14 -1.894 5.526 -3.681 1.00 0.00 N ATOM 167 CA ASN A 14 -0.554 4.923 -3.388 1.00 0.00 C ATOM 168 C ASN A 14 0.239 5.805 -2.413 1.00 0.00 C ATOM 169 O ASN A 14 1.277 6.346 -2.745 1.00 0.00 O ATOM 170 CB ASN A 14 0.161 4.819 -4.742 1.00 0.00 C ATOM 171 CG ASN A 14 1.195 3.691 -4.684 1.00 0.00 C ATOM 172 OD1 ASN A 14 2.366 3.937 -4.471 1.00 0.00 O ATOM 173 ND2 ASN A 14 0.811 2.455 -4.863 1.00 0.00 N ATOM 0 H ASN A 14 -2.688 4.923 -3.466 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.649 3.947 -2.913 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.562 4.624 -5.534 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.650 5.763 -4.982 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.494 1.698 -4.824 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.171 2.247 -5.042 1.00 0.00 H new ATOM 180 N GLU A 15 -0.244 5.941 -1.201 1.00 0.00 N ATOM 181 CA GLU A 15 0.477 6.772 -0.186 1.00 0.00 C ATOM 182 C GLU A 15 1.772 6.073 0.271 1.00 0.00 C ATOM 183 O GLU A 15 2.582 6.656 0.968 1.00 0.00 O ATOM 184 CB GLU A 15 -0.499 6.908 0.987 1.00 0.00 C ATOM 185 CG GLU A 15 -0.649 8.384 1.364 1.00 0.00 C ATOM 186 CD GLU A 15 -1.665 8.519 2.501 1.00 0.00 C ATOM 187 OE1 GLU A 15 -2.848 8.394 2.231 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.241 8.744 3.623 1.00 0.00 O ATOM 0 H GLU A 15 -1.108 5.511 -0.871 1.00 0.00 H new ATOM 0 HA GLU A 15 0.770 7.741 -0.591 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.469 6.491 0.716 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.136 6.339 1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.314 8.791 1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.977 8.960 0.499 1.00 0.00 H new ATOM 195 N CYS A 16 1.972 4.832 -0.115 1.00 0.00 N ATOM 196 CA CYS A 16 3.212 4.102 0.295 1.00 0.00 C ATOM 197 C CYS A 16 4.373 4.460 -0.640 1.00 0.00 C ATOM 198 O CYS A 16 4.184 5.089 -1.666 1.00 0.00 O ATOM 199 CB CYS A 16 2.875 2.610 0.166 1.00 0.00 C ATOM 200 SG CYS A 16 1.183 2.295 0.736 1.00 0.00 S ATOM 0 H CYS A 16 1.328 4.295 -0.696 1.00 0.00 H new ATOM 0 HA CYS A 16 3.517 4.364 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.981 2.295 -0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.579 2.019 0.752 1.00 0.00 H new ATOM 205 N CYS A 17 5.571 4.051 -0.297 1.00 0.00 N ATOM 206 CA CYS A 17 6.752 4.349 -1.169 1.00 0.00 C ATOM 207 C CYS A 17 6.617 3.594 -2.502 1.00 0.00 C ATOM 208 O CYS A 17 5.729 2.774 -2.652 1.00 0.00 O ATOM 209 CB CYS A 17 7.968 3.847 -0.383 1.00 0.00 C ATOM 210 SG CYS A 17 9.063 5.239 -0.004 1.00 0.00 S ATOM 0 H CYS A 17 5.782 3.523 0.550 1.00 0.00 H new ATOM 0 HA CYS A 17 6.838 5.409 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.644 3.365 0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.505 3.097 -0.964 1.00 0.00 H new ATOM 215 N PRO A 18 7.497 3.891 -3.435 1.00 0.00 N ATOM 216 CA PRO A 18 7.450 3.218 -4.759 1.00 0.00 C ATOM 217 C PRO A 18 8.021 1.792 -4.680 1.00 0.00 C ATOM 218 O PRO A 18 8.835 1.385 -5.489 1.00 0.00 O ATOM 219 CB PRO A 18 8.308 4.117 -5.647 1.00 0.00 C ATOM 220 CG PRO A 18 9.246 4.819 -4.711 1.00 0.00 C ATOM 221 CD PRO A 18 8.593 4.865 -3.351 1.00 0.00 C ATOM 0 HA PRO A 18 6.435 3.098 -5.139 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.855 3.532 -6.387 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.693 4.830 -6.196 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.199 4.293 -4.659 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.458 5.827 -5.067 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.299 4.601 -2.563 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.220 5.864 -3.124 1.00 0.00 H new ATOM 229 N ASN A 19 7.576 1.034 -3.715 1.00 0.00 N ATOM 230 CA ASN A 19 8.045 -0.374 -3.557 1.00 0.00 C ATOM 231 C ASN A 19 6.897 -1.253 -3.028 1.00 0.00 C ATOM 232 O ASN A 19 7.113 -2.382 -2.622 1.00 0.00 O ATOM 233 CB ASN A 19 9.183 -0.298 -2.530 1.00 0.00 C ATOM 234 CG ASN A 19 10.473 -0.867 -3.133 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.670 -0.834 -4.333 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.371 -1.390 -2.342 1.00 0.00 N ATOM 0 H ASN A 19 6.896 1.336 -3.017 1.00 0.00 H new ATOM 0 HA ASN A 19 8.376 -0.812 -4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.340 0.737 -2.225 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.913 -0.857 -1.634 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.234 -1.769 -2.731 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.209 -1.419 -1.335 1.00 0.00 H new ATOM 243 N TYR A 20 5.680 -0.745 -3.030 1.00 0.00 N ATOM 244 CA TYR A 20 4.519 -1.544 -2.525 1.00 0.00 C ATOM 245 C TYR A 20 3.247 -1.174 -3.301 1.00 0.00 C ATOM 246 O TYR A 20 3.195 -0.165 -3.982 1.00 0.00 O ATOM 247 CB TYR A 20 4.353 -1.148 -1.050 1.00 0.00 C ATOM 248 CG TYR A 20 5.573 -1.547 -0.253 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.731 -2.871 0.176 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.545 -0.588 0.062 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.861 -3.235 0.917 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.675 -0.953 0.802 1.00 0.00 C ATOM 253 CZ TYR A 20 7.833 -2.277 1.229 1.00 0.00 C ATOM 254 OH TYR A 20 8.947 -2.637 1.958 1.00 0.00 O ATOM 0 H TYR A 20 5.446 0.191 -3.361 1.00 0.00 H new ATOM 0 HA TYR A 20 4.686 -2.614 -2.647 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.197 -0.072 -0.972 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.467 -1.630 -0.636 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.981 -3.610 -0.065 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.422 0.433 -0.267 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.983 -4.256 1.248 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.425 -0.214 1.044 1.00 0.00 H new ATOM 0 HH TYR A 20 9.522 -1.853 2.086 1.00 0.00 H new ATOM 264 N ALA A 21 2.219 -1.976 -3.187 1.00 0.00 N ATOM 265 CA ALA A 21 0.940 -1.675 -3.898 1.00 0.00 C ATOM 266 C ALA A 21 -0.217 -1.666 -2.895 1.00 0.00 C ATOM 267 O ALA A 21 -0.565 -2.686 -2.329 1.00 0.00 O ATOM 268 CB ALA A 21 0.766 -2.806 -4.912 1.00 0.00 C ATOM 0 H ALA A 21 2.211 -2.830 -2.629 1.00 0.00 H new ATOM 0 HA ALA A 21 0.954 -0.700 -4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.155 -2.652 -5.474 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.613 -2.813 -5.598 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.717 -3.760 -4.388 1.00 0.00 H new ATOM 274 N CYS A 22 -0.811 -0.521 -2.665 1.00 0.00 N ATOM 275 CA CYS A 22 -1.944 -0.441 -1.691 1.00 0.00 C ATOM 276 C CYS A 22 -3.151 -1.232 -2.215 1.00 0.00 C ATOM 277 O CYS A 22 -3.609 -1.021 -3.323 1.00 0.00 O ATOM 278 CB CYS A 22 -2.283 1.049 -1.580 1.00 0.00 C ATOM 279 SG CYS A 22 -2.552 1.479 0.157 1.00 0.00 S ATOM 0 H CYS A 22 -0.560 0.362 -3.110 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.681 -0.866 -0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.472 1.649 -1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.175 1.274 -2.164 1.00 0.00 H new ATOM 284 N SER A 23 -3.665 -2.144 -1.426 1.00 0.00 N ATOM 285 CA SER A 23 -4.840 -2.956 -1.875 1.00 0.00 C ATOM 286 C SER A 23 -6.153 -2.281 -1.457 1.00 0.00 C ATOM 287 O SER A 23 -6.158 -1.321 -0.710 1.00 0.00 O ATOM 288 CB SER A 23 -4.685 -4.304 -1.171 1.00 0.00 C ATOM 289 OG SER A 23 -5.106 -5.342 -2.047 1.00 0.00 O ATOM 0 H SER A 23 -3.322 -2.361 -0.490 1.00 0.00 H new ATOM 0 HA SER A 23 -4.872 -3.061 -2.959 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.646 -4.458 -0.879 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.279 -4.320 -0.257 1.00 0.00 H new ATOM 0 HG SER A 23 -5.006 -6.208 -1.600 1.00 0.00 H new ATOM 295 N SER A 24 -7.267 -2.784 -1.931 1.00 0.00 N ATOM 296 CA SER A 24 -8.585 -2.182 -1.560 1.00 0.00 C ATOM 297 C SER A 24 -9.151 -2.885 -0.323 1.00 0.00 C ATOM 298 O SER A 24 -9.536 -2.248 0.640 1.00 0.00 O ATOM 299 CB SER A 24 -9.489 -2.408 -2.773 1.00 0.00 C ATOM 300 OG SER A 24 -9.173 -1.455 -3.779 1.00 0.00 O ATOM 0 H SER A 24 -7.320 -3.586 -2.559 1.00 0.00 H new ATOM 0 HA SER A 24 -8.502 -1.123 -1.315 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.354 -3.419 -3.158 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.536 -2.314 -2.483 1.00 0.00 H new ATOM 0 HG SER A 24 -9.750 -1.599 -4.558 1.00 0.00 H new ATOM 306 N LYS A 25 -9.188 -4.194 -0.341 1.00 0.00 N ATOM 307 CA LYS A 25 -9.713 -4.958 0.837 1.00 0.00 C ATOM 308 C LYS A 25 -8.776 -4.773 2.035 1.00 0.00 C ATOM 309 O LYS A 25 -9.213 -4.629 3.160 1.00 0.00 O ATOM 310 CB LYS A 25 -9.734 -6.426 0.393 1.00 0.00 C ATOM 311 CG LYS A 25 -11.179 -6.871 0.149 1.00 0.00 C ATOM 312 CD LYS A 25 -11.829 -7.266 1.480 1.00 0.00 C ATOM 313 CE LYS A 25 -12.420 -8.676 1.365 1.00 0.00 C ATOM 314 NZ LYS A 25 -13.683 -8.636 2.158 1.00 0.00 N ATOM 0 H LYS A 25 -8.876 -4.770 -1.123 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.702 -4.617 1.143 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.147 -6.549 -0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.274 -7.053 1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.744 -6.064 -0.318 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.198 -7.715 -0.541 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.090 -7.235 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.611 -6.553 1.740 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.616 -8.937 0.325 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.732 -9.425 1.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.143 -9.568 2.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.465 -8.392 3.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -14.322 -7.920 1.757 1.00 0.00 H new ATOM 328 N HIS A 26 -7.491 -4.765 1.790 1.00 0.00 N ATOM 329 CA HIS A 26 -6.505 -4.577 2.898 1.00 0.00 C ATOM 330 C HIS A 26 -6.351 -3.084 3.208 1.00 0.00 C ATOM 331 O HIS A 26 -6.215 -2.689 4.351 1.00 0.00 O ATOM 332 CB HIS A 26 -5.191 -5.159 2.368 1.00 0.00 C ATOM 333 CG HIS A 26 -5.356 -6.633 2.103 1.00 0.00 C ATOM 334 ND1 HIS A 26 -5.985 -7.484 3.000 1.00 0.00 N ATOM 335 CD2 HIS A 26 -4.983 -7.420 1.042 1.00 0.00 C ATOM 336 CE1 HIS A 26 -5.971 -8.719 2.467 1.00 0.00 C ATOM 337 NE2 HIS A 26 -5.371 -8.736 1.274 1.00 0.00 N ATOM 0 H HIS A 26 -7.079 -4.881 0.864 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.817 -5.066 3.821 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -4.899 -4.646 1.452 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.393 -4.997 3.092 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.466 -7.071 0.160 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.393 -9.590 2.945 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.228 -9.541 0.664 1.00 0.00 H new ATOM 345 N LYS A 27 -6.380 -2.259 2.187 1.00 0.00 N ATOM 346 CA LYS A 27 -6.252 -0.776 2.372 1.00 0.00 C ATOM 347 C LYS A 27 -4.891 -0.386 2.979 1.00 0.00 C ATOM 348 O LYS A 27 -4.732 0.711 3.479 1.00 0.00 O ATOM 349 CB LYS A 27 -7.397 -0.383 3.313 1.00 0.00 C ATOM 350 CG LYS A 27 -8.027 0.930 2.837 1.00 0.00 C ATOM 351 CD LYS A 27 -8.135 1.905 4.013 1.00 0.00 C ATOM 352 CE LYS A 27 -7.211 3.102 3.773 1.00 0.00 C ATOM 353 NZ LYS A 27 -7.550 4.081 4.846 1.00 0.00 N ATOM 0 H LYS A 27 -6.489 -2.556 1.217 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.308 -0.257 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.149 -1.172 3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.022 -0.270 4.330 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.422 1.368 2.043 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.015 0.740 2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.165 2.244 4.124 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.863 1.403 4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.163 2.807 3.826 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.372 3.531 2.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.955 4.928 4.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.551 4.350 4.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.380 3.649 5.777 1.00 0.00 H new ATOM 367 N TRP A 28 -3.903 -1.253 2.927 1.00 0.00 N ATOM 368 CA TRP A 28 -2.567 -0.886 3.492 1.00 0.00 C ATOM 369 C TRP A 28 -1.456 -1.156 2.468 1.00 0.00 C ATOM 370 O TRP A 28 -1.702 -1.662 1.388 1.00 0.00 O ATOM 371 CB TRP A 28 -2.387 -1.723 4.773 1.00 0.00 C ATOM 372 CG TRP A 28 -2.290 -3.195 4.475 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.385 -3.776 3.650 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.099 -4.280 5.014 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.598 -5.142 3.641 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.642 -5.502 4.467 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.179 -4.320 5.914 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.234 -6.720 4.801 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -4.777 -5.544 6.251 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.307 -6.742 5.696 1.00 0.00 C ATOM 0 H TRP A 28 -3.965 -2.187 2.522 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.509 0.177 3.727 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.487 -1.399 5.295 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.227 -1.543 5.444 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.621 -3.256 3.090 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.050 -5.803 3.091 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.550 -3.403 6.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.866 -7.640 4.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.606 -5.563 6.943 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.773 -7.680 5.959 1.00 0.00 H new ATOM 391 N CYS A 29 -0.238 -0.807 2.799 1.00 0.00 N ATOM 392 CA CYS A 29 0.898 -1.023 1.847 1.00 0.00 C ATOM 393 C CYS A 29 1.348 -2.488 1.864 1.00 0.00 C ATOM 394 O CYS A 29 1.776 -3.002 2.880 1.00 0.00 O ATOM 395 CB CYS A 29 2.029 -0.120 2.354 1.00 0.00 C ATOM 396 SG CYS A 29 1.412 1.565 2.604 1.00 0.00 S ATOM 0 H CYS A 29 0.021 -0.381 3.689 1.00 0.00 H new ATOM 0 HA CYS A 29 0.612 -0.789 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.427 -0.513 3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.849 -0.113 1.636 1.00 0.00 H new ATOM 401 N LYS A 30 1.261 -3.158 0.745 1.00 0.00 N ATOM 402 CA LYS A 30 1.694 -4.588 0.687 1.00 0.00 C ATOM 403 C LYS A 30 2.536 -4.834 -0.572 1.00 0.00 C ATOM 404 O LYS A 30 2.316 -4.227 -1.603 1.00 0.00 O ATOM 405 CB LYS A 30 0.398 -5.409 0.658 1.00 0.00 C ATOM 406 CG LYS A 30 -0.410 -5.091 -0.606 1.00 0.00 C ATOM 407 CD LYS A 30 -1.598 -6.051 -0.709 1.00 0.00 C ATOM 408 CE LYS A 30 -1.090 -7.462 -1.028 1.00 0.00 C ATOM 409 NZ LYS A 30 -2.266 -8.182 -1.595 1.00 0.00 N ATOM 0 H LYS A 30 0.908 -2.777 -0.133 1.00 0.00 H new ATOM 0 HA LYS A 30 2.316 -4.865 1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.634 -6.473 0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.199 -5.189 1.543 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.764 -4.060 -0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.224 -5.184 -1.488 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.156 -6.057 0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.284 -5.715 -1.487 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.266 -7.432 -1.740 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.719 -7.959 -0.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.993 -9.156 -1.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.033 -8.202 -0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.594 -7.691 -2.451 1.00 0.00 H new ATOM 423 N VAL A 31 3.502 -5.715 -0.490 1.00 0.00 N ATOM 424 CA VAL A 31 4.368 -5.997 -1.680 1.00 0.00 C ATOM 425 C VAL A 31 3.530 -6.568 -2.833 1.00 0.00 C ATOM 426 O VAL A 31 2.541 -7.246 -2.623 1.00 0.00 O ATOM 427 CB VAL A 31 5.414 -7.021 -1.209 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.334 -6.380 -0.166 1.00 0.00 C ATOM 429 CG2 VAL A 31 4.721 -8.246 -0.595 1.00 0.00 C ATOM 0 H VAL A 31 3.729 -6.251 0.347 1.00 0.00 H new ATOM 0 HA VAL A 31 4.842 -5.089 -2.053 1.00 0.00 H new ATOM 0 HB VAL A 31 6.003 -7.339 -2.069 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.073 -7.110 0.165 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.842 -5.523 -0.607 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.742 -6.051 0.688 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.473 -8.963 -0.266 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.119 -7.934 0.259 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.078 -8.712 -1.341 1.00 0.00 H new ATOM 439 N TYR A 32 3.923 -6.288 -4.050 1.00 0.00 N ATOM 440 CA TYR A 32 3.159 -6.801 -5.233 1.00 0.00 C ATOM 441 C TYR A 32 4.102 -7.451 -6.259 1.00 0.00 C ATOM 442 O TYR A 32 3.747 -8.417 -6.907 1.00 0.00 O ATOM 443 CB TYR A 32 2.454 -5.570 -5.831 1.00 0.00 C ATOM 444 CG TYR A 32 3.468 -4.567 -6.346 1.00 0.00 C ATOM 445 CD1 TYR A 32 4.055 -3.644 -5.470 1.00 0.00 C ATOM 446 CD2 TYR A 32 3.818 -4.559 -7.703 1.00 0.00 C ATOM 447 CE1 TYR A 32 4.991 -2.719 -5.948 1.00 0.00 C ATOM 448 CE2 TYR A 32 4.754 -3.634 -8.181 1.00 0.00 C ATOM 449 CZ TYR A 32 5.340 -2.714 -7.303 1.00 0.00 C ATOM 450 OH TYR A 32 6.264 -1.802 -7.774 1.00 0.00 O ATOM 0 H TYR A 32 4.742 -5.725 -4.278 1.00 0.00 H new ATOM 0 HA TYR A 32 2.445 -7.573 -4.947 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.797 -5.880 -6.644 1.00 0.00 H new ATOM 0 HB3 TYR A 32 1.825 -5.102 -5.074 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.785 -3.646 -4.424 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.365 -5.267 -8.381 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.444 -2.010 -5.271 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.024 -3.630 -9.227 1.00 0.00 H new ATOM 0 HH TYR A 32 6.393 -1.935 -8.736 1.00 0.00 H new ATOM 460 N LEU A 33 5.295 -6.931 -6.410 1.00 0.00 N ATOM 461 CA LEU A 33 6.257 -7.518 -7.393 1.00 0.00 C ATOM 462 C LEU A 33 7.018 -8.691 -6.761 1.00 0.00 C ATOM 463 O LEU A 33 7.127 -9.718 -7.412 1.00 0.00 O ATOM 464 CB LEU A 33 7.213 -6.375 -7.744 1.00 0.00 C ATOM 465 CG LEU A 33 7.671 -6.515 -9.198 1.00 0.00 C ATOM 466 CD1 LEU A 33 6.714 -5.745 -10.112 1.00 0.00 C ATOM 467 CD2 LEU A 33 9.084 -5.948 -9.345 1.00 0.00 C ATOM 468 OXT LEU A 33 7.479 -8.545 -5.638 1.00 0.00 O ATOM 0 H LEU A 33 5.645 -6.124 -5.894 1.00 0.00 H new ATOM 0 HA LEU A 33 5.755 -7.912 -8.277 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.717 -5.415 -7.600 1.00 0.00 H new ATOM 0 HB3 LEU A 33 8.075 -6.391 -7.078 1.00 0.00 H new ATOM 0 HG LEU A 33 7.672 -7.568 -9.478 1.00 0.00 H new ATOM 0 HD11 LEU A 33 7.040 -5.845 -11.147 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.707 -6.150 -10.008 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.712 -4.692 -9.832 1.00 0.00 H new ATOM 0 HD21 LEU A 33 9.410 -6.048 -10.380 1.00 0.00 H new ATOM 0 HD22 LEU A 33 9.084 -4.895 -9.064 1.00 0.00 H new ATOM 0 HD23 LEU A 33 9.766 -6.497 -8.695 1.00 0.00 H new TER 480 LEU A 33