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 Set 1.1: A 3 LYS NZ :NH3+ 149:sc= 0.487 (180deg=0.191) USER MOD Set 1.2: A 8 SER OG : rot 60:sc= 0.345 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 81:sc= 0.587 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=-0.018) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 179:sc= 1.49 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 X(o=0,f=-0.035) 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 8.824 11.324 2.167 1.00 0.00 N ATOM 2 CA GLY A 1 8.298 10.447 3.252 1.00 0.00 C ATOM 3 C GLY A 1 7.127 9.615 2.722 1.00 0.00 C ATOM 4 O GLY A 1 6.202 10.136 2.128 1.00 0.00 O ATOM 0 H1 GLY A 1 9.619 11.887 2.531 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.150 10.737 1.373 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.070 11.961 1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.088 9.790 3.617 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.972 11.053 4.097 1.00 0.00 H new ATOM 10 N CYS A 2 7.162 8.322 2.935 1.00 0.00 N ATOM 11 CA CYS A 2 6.051 7.443 2.449 1.00 0.00 C ATOM 12 C CYS A 2 5.788 6.304 3.445 1.00 0.00 C ATOM 13 O CYS A 2 6.621 5.986 4.274 1.00 0.00 O ATOM 14 CB CYS A 2 6.530 6.885 1.102 1.00 0.00 C ATOM 15 SG CYS A 2 8.261 6.356 1.217 1.00 0.00 S ATOM 0 H CYS A 2 7.913 7.836 3.425 1.00 0.00 H new ATOM 0 HA CYS A 2 5.115 7.993 2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.904 6.043 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.426 7.646 0.328 1.00 0.00 H new ATOM 20 N LYS A 3 4.629 5.691 3.367 1.00 0.00 N ATOM 21 CA LYS A 3 4.294 4.571 4.306 1.00 0.00 C ATOM 22 C LYS A 3 5.241 3.382 4.086 1.00 0.00 C ATOM 23 O LYS A 3 5.780 3.198 3.010 1.00 0.00 O ATOM 24 CB LYS A 3 2.852 4.176 3.965 1.00 0.00 C ATOM 25 CG LYS A 3 1.876 5.048 4.761 1.00 0.00 C ATOM 26 CD LYS A 3 0.444 4.766 4.297 1.00 0.00 C ATOM 27 CE LYS A 3 -0.417 6.022 4.485 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.864 5.983 5.907 1.00 0.00 N ATOM 0 H LYS A 3 3.899 5.919 2.692 1.00 0.00 H new ATOM 0 HA LYS A 3 4.399 4.870 5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.675 4.297 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.688 3.124 4.198 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.972 4.840 5.827 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.115 6.102 4.619 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.443 4.466 3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.024 3.937 4.866 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.155 6.926 4.277 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.269 6.021 3.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.978 6.954 6.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.773 5.482 5.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.153 5.486 6.481 1.00 0.00 H new ATOM 42 N GLY A 4 5.449 2.581 5.103 1.00 0.00 N ATOM 43 CA GLY A 4 6.367 1.408 4.966 1.00 0.00 C ATOM 44 C GLY A 4 5.574 0.160 4.567 1.00 0.00 C ATOM 45 O GLY A 4 5.119 0.037 3.444 1.00 0.00 O ATOM 0 H GLY A 4 5.022 2.690 6.023 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.129 1.619 4.216 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.887 1.232 5.908 1.00 0.00 H new ATOM 49 N PHE A 5 5.415 -0.770 5.478 1.00 0.00 N ATOM 50 CA PHE A 5 4.661 -2.023 5.163 1.00 0.00 C ATOM 51 C PHE A 5 3.532 -2.235 6.181 1.00 0.00 C ATOM 52 O PHE A 5 3.700 -2.009 7.365 1.00 0.00 O ATOM 53 CB PHE A 5 5.702 -3.145 5.264 1.00 0.00 C ATOM 54 CG PHE A 5 5.033 -4.489 5.079 1.00 0.00 C ATOM 55 CD1 PHE A 5 4.611 -4.895 3.806 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.836 -5.329 6.181 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.993 -6.140 3.638 1.00 0.00 C ATOM 58 CE2 PHE A 5 4.218 -6.574 6.012 1.00 0.00 C ATOM 59 CZ PHE A 5 3.797 -6.978 4.740 1.00 0.00 C ATOM 0 H PHE A 5 5.777 -0.714 6.430 1.00 0.00 H new ATOM 0 HA PHE A 5 4.193 -1.990 4.179 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.473 -3.006 4.506 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.197 -3.107 6.234 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.762 -4.248 2.955 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.161 -5.017 7.162 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.668 -6.453 2.657 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.066 -7.222 6.863 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.320 -7.938 4.609 1.00 0.00 H new ATOM 69 N GLY A 6 2.383 -2.667 5.721 1.00 0.00 N ATOM 70 CA GLY A 6 1.233 -2.894 6.649 1.00 0.00 C ATOM 71 C GLY A 6 0.671 -1.550 7.128 1.00 0.00 C ATOM 72 O GLY A 6 0.008 -1.477 8.145 1.00 0.00 O ATOM 0 H GLY A 6 2.192 -2.872 4.740 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.454 -3.463 6.143 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.557 -3.487 7.504 1.00 0.00 H new ATOM 76 N ASP A 7 0.924 -0.486 6.402 1.00 0.00 N ATOM 77 CA ASP A 7 0.400 0.853 6.811 1.00 0.00 C ATOM 78 C ASP A 7 -0.977 1.086 6.183 1.00 0.00 C ATOM 79 O ASP A 7 -1.298 0.518 5.155 1.00 0.00 O ATOM 80 CB ASP A 7 1.416 1.863 6.269 1.00 0.00 C ATOM 81 CG ASP A 7 2.623 1.938 7.208 1.00 0.00 C ATOM 82 OD1 ASP A 7 3.434 1.023 7.175 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.718 2.910 7.941 1.00 0.00 O ATOM 0 H ASP A 7 1.472 -0.489 5.542 1.00 0.00 H new ATOM 0 HA ASP A 7 0.281 0.941 7.891 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.738 1.568 5.270 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.953 2.845 6.178 1.00 0.00 H new ATOM 88 N SER A 8 -1.788 1.919 6.784 1.00 0.00 N ATOM 89 CA SER A 8 -3.143 2.189 6.210 1.00 0.00 C ATOM 90 C SER A 8 -3.017 3.131 5.005 1.00 0.00 C ATOM 91 O SER A 8 -3.185 4.331 5.119 1.00 0.00 O ATOM 92 CB SER A 8 -3.945 2.844 7.341 1.00 0.00 C ATOM 93 OG SER A 8 -3.215 3.944 7.873 1.00 0.00 O ATOM 0 H SER A 8 -1.573 2.423 7.644 1.00 0.00 H new ATOM 0 HA SER A 8 -3.633 1.282 5.856 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.910 3.183 6.966 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.147 2.115 8.126 1.00 0.00 H new ATOM 0 HG SER A 8 -3.047 4.599 7.164 1.00 0.00 H new ATOM 99 N CYS A 9 -2.712 2.590 3.851 1.00 0.00 N ATOM 100 CA CYS A 9 -2.562 3.447 2.634 1.00 0.00 C ATOM 101 C CYS A 9 -3.844 3.431 1.795 1.00 0.00 C ATOM 102 O CYS A 9 -4.712 2.597 1.982 1.00 0.00 O ATOM 103 CB CYS A 9 -1.400 2.834 1.844 1.00 0.00 C ATOM 104 SG CYS A 9 -1.844 1.168 1.283 1.00 0.00 S ATOM 0 H CYS A 9 -2.561 1.593 3.699 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.373 4.487 2.898 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.160 3.463 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.507 2.791 2.468 1.00 0.00 H new ATOM 109 N THR A 10 -3.959 4.345 0.863 1.00 0.00 N ATOM 110 CA THR A 10 -5.170 4.392 -0.010 1.00 0.00 C ATOM 111 C THR A 10 -4.793 3.958 -1.431 1.00 0.00 C ATOM 112 O THR A 10 -3.868 4.496 -2.011 1.00 0.00 O ATOM 113 CB THR A 10 -5.620 5.858 0.001 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.815 6.286 1.343 1.00 0.00 O ATOM 115 CG2 THR A 10 -6.932 6.002 -0.777 1.00 0.00 C ATOM 0 H THR A 10 -3.262 5.064 0.670 1.00 0.00 H new ATOM 0 HA THR A 10 -5.961 3.727 0.338 1.00 0.00 H new ATOM 0 HB THR A 10 -4.853 6.473 -0.469 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.950 6.517 1.742 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.248 7.045 -0.767 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.782 5.678 -1.807 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.701 5.385 -0.311 1.00 0.00 H new ATOM 123 N PRO A 11 -5.522 2.999 -1.952 1.00 0.00 N ATOM 124 CA PRO A 11 -5.249 2.504 -3.322 1.00 0.00 C ATOM 125 C PRO A 11 -5.631 3.569 -4.352 1.00 0.00 C ATOM 126 O PRO A 11 -6.733 4.086 -4.348 1.00 0.00 O ATOM 127 CB PRO A 11 -6.128 1.264 -3.446 1.00 0.00 C ATOM 128 CG PRO A 11 -7.229 1.471 -2.455 1.00 0.00 C ATOM 129 CD PRO A 11 -6.654 2.295 -1.330 1.00 0.00 C ATOM 0 HA PRO A 11 -4.197 2.278 -3.499 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.521 1.158 -4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.565 0.357 -3.227 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.073 1.983 -2.917 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.600 0.516 -2.084 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.389 2.994 -0.930 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.328 1.667 -0.501 1.00 0.00 H new ATOM 137 N GLY A 12 -4.711 3.915 -5.214 1.00 0.00 N ATOM 138 CA GLY A 12 -4.989 4.967 -6.234 1.00 0.00 C ATOM 139 C GLY A 12 -4.318 6.278 -5.803 1.00 0.00 C ATOM 140 O GLY A 12 -4.035 7.133 -6.620 1.00 0.00 O ATOM 0 H GLY A 12 -3.775 3.512 -5.255 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.612 4.655 -7.208 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.064 5.113 -6.340 1.00 0.00 H new ATOM 144 N LYS A 13 -4.059 6.439 -4.523 1.00 0.00 N ATOM 145 CA LYS A 13 -3.406 7.693 -4.037 1.00 0.00 C ATOM 146 C LYS A 13 -1.881 7.518 -3.940 1.00 0.00 C ATOM 147 O LYS A 13 -1.148 8.489 -3.924 1.00 0.00 O ATOM 148 CB LYS A 13 -4.004 7.940 -2.649 1.00 0.00 C ATOM 149 CG LYS A 13 -4.116 9.446 -2.400 1.00 0.00 C ATOM 150 CD LYS A 13 -5.590 9.864 -2.425 1.00 0.00 C ATOM 151 CE LYS A 13 -5.714 11.270 -3.023 1.00 0.00 C ATOM 152 NZ LYS A 13 -6.978 11.826 -2.459 1.00 0.00 N ATOM 0 H LYS A 13 -4.273 5.755 -3.798 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.579 8.527 -4.717 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.987 7.475 -2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.377 7.480 -1.885 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.672 9.699 -1.437 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.560 9.993 -3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.170 9.154 -3.015 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.000 9.850 -1.415 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.858 11.889 -2.755 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.752 11.233 -4.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.128 12.788 -2.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.777 11.221 -2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.911 11.857 -1.422 1.00 0.00 H new ATOM 166 N ASN A 14 -1.402 6.292 -3.870 1.00 0.00 N ATOM 167 CA ASN A 14 0.074 6.045 -3.768 1.00 0.00 C ATOM 168 C ASN A 14 0.641 6.712 -2.504 1.00 0.00 C ATOM 169 O ASN A 14 1.397 7.665 -2.575 1.00 0.00 O ATOM 170 CB ASN A 14 0.684 6.657 -5.039 1.00 0.00 C ATOM 171 CG ASN A 14 1.922 5.856 -5.452 1.00 0.00 C ATOM 172 OD1 ASN A 14 2.897 5.807 -4.729 1.00 0.00 O ATOM 173 ND2 ASN A 14 1.924 5.223 -6.594 1.00 0.00 N ATOM 0 H ASN A 14 -1.976 5.449 -3.879 1.00 0.00 H new ATOM 0 HA ASN A 14 0.307 4.983 -3.690 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.050 6.653 -5.845 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.955 7.698 -4.860 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.744 4.688 -6.879 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.105 5.264 -7.201 1.00 0.00 H new ATOM 180 N GLU A 15 0.277 6.212 -1.349 1.00 0.00 N ATOM 181 CA GLU A 15 0.787 6.807 -0.071 1.00 0.00 C ATOM 182 C GLU A 15 2.100 6.137 0.354 1.00 0.00 C ATOM 183 O GLU A 15 2.935 6.749 0.995 1.00 0.00 O ATOM 184 CB GLU A 15 -0.311 6.534 0.962 1.00 0.00 C ATOM 185 CG GLU A 15 -1.494 7.478 0.721 1.00 0.00 C ATOM 186 CD GLU A 15 -2.249 7.696 2.033 1.00 0.00 C ATOM 187 OE1 GLU A 15 -3.100 6.880 2.348 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.965 8.675 2.702 1.00 0.00 O ATOM 0 H GLU A 15 -0.352 5.417 -1.234 1.00 0.00 H new ATOM 0 HA GLU A 15 0.998 7.871 -0.175 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.640 5.497 0.891 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.081 6.676 1.969 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.138 8.432 0.331 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.162 7.056 -0.030 1.00 0.00 H new ATOM 195 N CYS A 16 2.287 4.887 0.008 1.00 0.00 N ATOM 196 CA CYS A 16 3.545 4.173 0.395 1.00 0.00 C ATOM 197 C CYS A 16 4.700 4.558 -0.535 1.00 0.00 C ATOM 198 O CYS A 16 4.546 5.351 -1.445 1.00 0.00 O ATOM 199 CB CYS A 16 3.228 2.687 0.239 1.00 0.00 C ATOM 200 SG CYS A 16 2.103 2.161 1.552 1.00 0.00 S ATOM 0 H CYS A 16 1.622 4.329 -0.527 1.00 0.00 H new ATOM 0 HA CYS A 16 3.853 4.429 1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.776 2.502 -0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.148 2.103 0.280 1.00 0.00 H new ATOM 205 N CYS A 17 5.858 3.986 -0.311 1.00 0.00 N ATOM 206 CA CYS A 17 7.037 4.295 -1.179 1.00 0.00 C ATOM 207 C CYS A 17 6.891 3.554 -2.519 1.00 0.00 C ATOM 208 O CYS A 17 5.968 2.777 -2.690 1.00 0.00 O ATOM 209 CB CYS A 17 8.257 3.784 -0.400 1.00 0.00 C ATOM 210 SG CYS A 17 8.167 4.340 1.324 1.00 0.00 S ATOM 0 H CYS A 17 6.038 3.317 0.437 1.00 0.00 H new ATOM 0 HA CYS A 17 7.129 5.358 -1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.294 2.695 -0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.174 4.151 -0.862 1.00 0.00 H new ATOM 215 N PRO A 18 7.796 3.817 -3.435 1.00 0.00 N ATOM 216 CA PRO A 18 7.735 3.157 -4.765 1.00 0.00 C ATOM 217 C PRO A 18 8.250 1.711 -4.704 1.00 0.00 C ATOM 218 O PRO A 18 9.051 1.283 -5.516 1.00 0.00 O ATOM 219 CB PRO A 18 8.630 4.034 -5.638 1.00 0.00 C ATOM 220 CG PRO A 18 9.586 4.695 -4.692 1.00 0.00 C ATOM 221 CD PRO A 18 8.936 4.738 -3.329 1.00 0.00 C ATOM 0 HA PRO A 18 6.718 3.076 -5.149 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.161 3.437 -6.380 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.043 4.773 -6.184 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.524 4.142 -4.650 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.825 5.702 -5.033 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.629 4.423 -2.549 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.609 5.747 -3.077 1.00 0.00 H new ATOM 229 N ASN A 19 7.768 0.956 -3.756 1.00 0.00 N ATOM 230 CA ASN A 19 8.176 -0.474 -3.624 1.00 0.00 C ATOM 231 C ASN A 19 7.036 -1.283 -2.987 1.00 0.00 C ATOM 232 O ASN A 19 7.245 -2.382 -2.506 1.00 0.00 O ATOM 233 CB ASN A 19 9.400 -0.459 -2.703 1.00 0.00 C ATOM 234 CG ASN A 19 10.502 -1.335 -3.304 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.652 -2.482 -2.931 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.285 -0.842 -4.225 1.00 0.00 N ATOM 0 H ASN A 19 7.098 1.273 -3.055 1.00 0.00 H new ATOM 0 HA ASN A 19 8.401 -0.932 -4.587 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.761 0.562 -2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.128 -0.826 -1.713 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.022 -1.419 -4.631 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.160 0.120 -4.539 1.00 0.00 H new ATOM 243 N TYR A 20 5.833 -0.745 -2.973 1.00 0.00 N ATOM 244 CA TYR A 20 4.688 -1.483 -2.355 1.00 0.00 C ATOM 245 C TYR A 20 3.384 -1.191 -3.105 1.00 0.00 C ATOM 246 O TYR A 20 3.187 -0.112 -3.632 1.00 0.00 O ATOM 247 CB TYR A 20 4.589 -0.945 -0.921 1.00 0.00 C ATOM 248 CG TYR A 20 5.796 -1.369 -0.117 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.909 -2.688 0.339 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.802 -0.440 0.176 1.00 0.00 C ATOM 251 CE1 TYR A 20 7.026 -3.079 1.085 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.919 -0.830 0.923 1.00 0.00 C ATOM 253 CZ TYR A 20 8.032 -2.148 1.378 1.00 0.00 C ATOM 254 OH TYR A 20 9.134 -2.533 2.115 1.00 0.00 O ATOM 0 H TYR A 20 5.600 0.169 -3.362 1.00 0.00 H new ATOM 0 HA TYR A 20 4.844 -2.561 -2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.518 0.143 -0.938 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.680 -1.316 -0.448 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.133 -3.405 0.115 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.716 0.578 -0.175 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.113 -4.097 1.435 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.695 -0.113 1.148 1.00 0.00 H new ATOM 0 HH TYR A 20 9.736 -1.768 2.227 1.00 0.00 H new ATOM 264 N ALA A 21 2.486 -2.142 -3.130 1.00 0.00 N ATOM 265 CA ALA A 21 1.177 -1.933 -3.815 1.00 0.00 C ATOM 266 C ALA A 21 0.072 -1.809 -2.762 1.00 0.00 C ATOM 267 O ALA A 21 -0.236 -2.757 -2.062 1.00 0.00 O ATOM 268 CB ALA A 21 0.966 -3.179 -4.676 1.00 0.00 C ATOM 0 H ALA A 21 2.605 -3.060 -2.702 1.00 0.00 H new ATOM 0 HA ALA A 21 1.159 -1.027 -4.420 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.020 -3.096 -5.211 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.782 -3.268 -5.393 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.946 -4.063 -4.038 1.00 0.00 H new ATOM 274 N CYS A 22 -0.517 -0.647 -2.637 1.00 0.00 N ATOM 275 CA CYS A 22 -1.598 -0.456 -1.622 1.00 0.00 C ATOM 276 C CYS A 22 -2.786 -1.375 -1.931 1.00 0.00 C ATOM 277 O CYS A 22 -3.370 -1.313 -2.997 1.00 0.00 O ATOM 278 CB CYS A 22 -2.007 1.014 -1.740 1.00 0.00 C ATOM 279 SG CYS A 22 -3.034 1.472 -0.322 1.00 0.00 S ATOM 0 H CYS A 22 -0.296 0.178 -3.194 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.262 -0.702 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.120 1.647 -1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.556 1.176 -2.667 1.00 0.00 H new ATOM 284 N SER A 23 -3.140 -2.228 -1.003 1.00 0.00 N ATOM 285 CA SER A 23 -4.285 -3.163 -1.230 1.00 0.00 C ATOM 286 C SER A 23 -5.620 -2.437 -1.021 1.00 0.00 C ATOM 287 O SER A 23 -5.700 -1.458 -0.299 1.00 0.00 O ATOM 288 CB SER A 23 -4.107 -4.271 -0.189 1.00 0.00 C ATOM 289 OG SER A 23 -4.611 -5.491 -0.715 1.00 0.00 O ATOM 0 H SER A 23 -2.684 -2.318 -0.095 1.00 0.00 H new ATOM 0 HA SER A 23 -4.297 -3.556 -2.246 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.053 -4.379 0.068 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.634 -4.012 0.729 1.00 0.00 H new ATOM 0 HG SER A 23 -4.488 -6.207 -0.057 1.00 0.00 H new ATOM 295 N SER A 24 -6.668 -2.911 -1.649 1.00 0.00 N ATOM 296 CA SER A 24 -8.005 -2.254 -1.497 1.00 0.00 C ATOM 297 C SER A 24 -8.939 -3.092 -0.604 1.00 0.00 C ATOM 298 O SER A 24 -10.034 -2.668 -0.284 1.00 0.00 O ATOM 299 CB SER A 24 -8.566 -2.168 -2.917 1.00 0.00 C ATOM 300 OG SER A 24 -9.505 -1.103 -2.986 1.00 0.00 O ATOM 0 H SER A 24 -6.656 -3.726 -2.262 1.00 0.00 H new ATOM 0 HA SER A 24 -7.920 -1.277 -1.022 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.758 -2.003 -3.630 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.045 -3.109 -3.189 1.00 0.00 H new ATOM 0 HG SER A 24 -9.866 -1.043 -3.895 1.00 0.00 H new ATOM 306 N LYS A 25 -8.520 -4.268 -0.197 1.00 0.00 N ATOM 307 CA LYS A 25 -9.391 -5.118 0.676 1.00 0.00 C ATOM 308 C LYS A 25 -9.476 -4.512 2.080 1.00 0.00 C ATOM 309 O LYS A 25 -10.552 -4.267 2.594 1.00 0.00 O ATOM 310 CB LYS A 25 -8.708 -6.488 0.717 1.00 0.00 C ATOM 311 CG LYS A 25 -9.451 -7.461 -0.204 1.00 0.00 C ATOM 312 CD LYS A 25 -10.696 -7.995 0.510 1.00 0.00 C ATOM 313 CE LYS A 25 -10.282 -9.045 1.546 1.00 0.00 C ATOM 314 NZ LYS A 25 -11.484 -9.908 1.731 1.00 0.00 N ATOM 0 H LYS A 25 -7.614 -4.675 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.411 -5.190 0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.668 -6.397 0.403 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.700 -6.871 1.737 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.737 -6.957 -1.127 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.796 -8.287 -0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.227 -7.177 0.998 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.383 -8.434 -0.214 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.429 -9.627 1.197 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.986 -8.577 2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.274 -10.651 2.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.278 -9.329 2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.739 -10.347 0.823 1.00 0.00 H new ATOM 328 N HIS A 26 -8.350 -4.260 2.690 1.00 0.00 N ATOM 329 CA HIS A 26 -8.348 -3.655 4.059 1.00 0.00 C ATOM 330 C HIS A 26 -7.587 -2.318 4.056 1.00 0.00 C ATOM 331 O HIS A 26 -7.270 -1.779 5.102 1.00 0.00 O ATOM 332 CB HIS A 26 -7.646 -4.681 4.953 1.00 0.00 C ATOM 333 CG HIS A 26 -8.438 -4.874 6.218 1.00 0.00 C ATOM 334 ND1 HIS A 26 -8.797 -3.813 7.037 1.00 0.00 N ATOM 335 CD2 HIS A 26 -8.948 -5.998 6.817 1.00 0.00 C ATOM 336 CE1 HIS A 26 -9.492 -4.319 8.073 1.00 0.00 C ATOM 337 NE2 HIS A 26 -9.613 -5.646 7.988 1.00 0.00 N ATOM 0 H HIS A 26 -7.426 -4.447 2.300 1.00 0.00 H new ATOM 0 HA HIS A 26 -9.356 -3.438 4.412 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.546 -5.630 4.426 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.638 -4.341 5.191 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -8.848 -7.004 6.437 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -9.902 -3.724 8.876 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -10.090 -6.268 8.641 1.00 0.00 H new ATOM 345 N LYS A 27 -7.301 -1.776 2.888 1.00 0.00 N ATOM 346 CA LYS A 27 -6.571 -0.469 2.799 1.00 0.00 C ATOM 347 C LYS A 27 -5.177 -0.560 3.443 1.00 0.00 C ATOM 348 O LYS A 27 -4.684 0.403 4.000 1.00 0.00 O ATOM 349 CB LYS A 27 -7.455 0.538 3.549 1.00 0.00 C ATOM 350 CG LYS A 27 -7.610 1.810 2.712 1.00 0.00 C ATOM 351 CD LYS A 27 -8.948 2.478 3.038 1.00 0.00 C ATOM 352 CE LYS A 27 -8.738 3.984 3.228 1.00 0.00 C ATOM 353 NZ LYS A 27 -9.862 4.427 4.102 1.00 0.00 N ATOM 0 H LYS A 27 -7.546 -2.189 1.988 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.404 -0.174 1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.433 0.100 3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.011 0.778 4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.789 2.496 2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.562 1.567 1.650 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.661 2.299 2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.372 2.043 3.943 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.773 4.192 3.691 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.752 4.508 2.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.784 5.449 4.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.768 4.223 3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.819 3.918 5.008 1.00 0.00 H new ATOM 367 N TRP A 28 -4.529 -1.700 3.359 1.00 0.00 N ATOM 368 CA TRP A 28 -3.163 -1.825 3.957 1.00 0.00 C ATOM 369 C TRP A 28 -2.109 -1.869 2.841 1.00 0.00 C ATOM 370 O TRP A 28 -2.435 -2.020 1.679 1.00 0.00 O ATOM 371 CB TRP A 28 -3.190 -3.124 4.785 1.00 0.00 C ATOM 372 CG TRP A 28 -2.820 -4.312 3.947 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.555 -4.736 3.716 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.694 -5.242 3.245 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.600 -5.862 2.916 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.895 -6.214 2.599 1.00 0.00 C ATOM 377 CE3 TRP A 28 -5.088 -5.337 3.106 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.458 -7.241 1.843 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -5.660 -6.370 2.347 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.846 -7.321 1.717 1.00 0.00 C ATOM 0 H TRP A 28 -4.885 -2.542 2.906 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.901 -0.977 4.590 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -2.499 -3.038 5.623 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.185 -3.269 5.206 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.657 -4.270 4.095 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.775 -6.371 2.598 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.725 -4.610 3.587 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.825 -7.969 1.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.734 -6.432 2.248 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.292 -8.114 1.135 1.00 0.00 H new ATOM 391 N CYS A 29 -0.852 -1.720 3.180 1.00 0.00 N ATOM 392 CA CYS A 29 0.208 -1.732 2.126 1.00 0.00 C ATOM 393 C CYS A 29 1.015 -3.034 2.148 1.00 0.00 C ATOM 394 O CYS A 29 1.303 -3.589 3.191 1.00 0.00 O ATOM 395 CB CYS A 29 1.107 -0.541 2.450 1.00 0.00 C ATOM 396 SG CYS A 29 1.458 0.359 0.924 1.00 0.00 S ATOM 0 H CYS A 29 -0.516 -1.591 4.134 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.227 -1.666 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.619 0.115 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.035 -0.883 2.908 1.00 0.00 H new ATOM 401 N LYS A 30 1.387 -3.508 0.987 1.00 0.00 N ATOM 402 CA LYS A 30 2.190 -4.767 0.888 1.00 0.00 C ATOM 403 C LYS A 30 3.123 -4.689 -0.328 1.00 0.00 C ATOM 404 O LYS A 30 3.080 -3.741 -1.086 1.00 0.00 O ATOM 405 CB LYS A 30 1.165 -5.898 0.719 1.00 0.00 C ATOM 406 CG LYS A 30 0.105 -5.507 -0.318 1.00 0.00 C ATOM 407 CD LYS A 30 -0.136 -6.677 -1.273 1.00 0.00 C ATOM 408 CE LYS A 30 -1.620 -6.732 -1.652 1.00 0.00 C ATOM 409 NZ LYS A 30 -1.658 -7.412 -2.979 1.00 0.00 N ATOM 0 H LYS A 30 1.167 -3.072 0.092 1.00 0.00 H new ATOM 0 HA LYS A 30 2.816 -4.930 1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.670 -6.812 0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.687 -6.110 1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.825 -5.236 0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.434 -4.631 -0.876 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.475 -6.561 -2.168 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.165 -7.613 -0.801 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.196 -7.284 -0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.049 -5.732 -1.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.643 -7.486 -3.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.107 -6.860 -3.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.250 -8.365 -2.893 1.00 0.00 H new ATOM 423 N VAL A 31 3.969 -5.672 -0.517 1.00 0.00 N ATOM 424 CA VAL A 31 4.908 -5.637 -1.686 1.00 0.00 C ATOM 425 C VAL A 31 4.130 -5.674 -3.010 1.00 0.00 C ATOM 426 O VAL A 31 3.017 -6.167 -3.076 1.00 0.00 O ATOM 427 CB VAL A 31 5.800 -6.880 -1.548 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.629 -6.779 -0.264 1.00 0.00 C ATOM 429 CG2 VAL A 31 4.939 -8.148 -1.502 1.00 0.00 C ATOM 0 H VAL A 31 4.051 -6.493 0.082 1.00 0.00 H new ATOM 0 HA VAL A 31 5.498 -4.721 -1.694 1.00 0.00 H new ATOM 0 HB VAL A 31 6.465 -6.933 -2.410 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.261 -7.662 -0.168 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.255 -5.888 -0.304 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.962 -6.716 0.596 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.583 -9.022 -1.404 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.263 -8.098 -0.648 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.358 -8.227 -2.421 1.00 0.00 H new ATOM 439 N TYR A 32 4.711 -5.153 -4.063 1.00 0.00 N ATOM 440 CA TYR A 32 4.018 -5.149 -5.389 1.00 0.00 C ATOM 441 C TYR A 32 4.119 -6.528 -6.046 1.00 0.00 C ATOM 442 O TYR A 32 3.129 -7.100 -6.462 1.00 0.00 O ATOM 443 CB TYR A 32 4.751 -4.096 -6.227 1.00 0.00 C ATOM 444 CG TYR A 32 3.744 -3.209 -6.920 1.00 0.00 C ATOM 445 CD1 TYR A 32 2.983 -3.712 -7.983 1.00 0.00 C ATOM 446 CD2 TYR A 32 3.570 -1.885 -6.501 1.00 0.00 C ATOM 447 CE1 TYR A 32 2.048 -2.891 -8.624 1.00 0.00 C ATOM 448 CE2 TYR A 32 2.635 -1.063 -7.143 1.00 0.00 C ATOM 449 CZ TYR A 32 1.874 -1.567 -8.205 1.00 0.00 C ATOM 450 OH TYR A 32 0.952 -0.759 -8.838 1.00 0.00 O ATOM 0 H TYR A 32 5.639 -4.729 -4.061 1.00 0.00 H new ATOM 0 HA TYR A 32 2.956 -4.921 -5.294 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.400 -3.497 -5.589 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.390 -4.583 -6.964 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.118 -4.733 -8.308 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.157 -1.497 -5.682 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.460 -3.280 -9.443 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.501 -0.041 -6.819 1.00 0.00 H new ATOM 0 HH TYR A 32 0.956 0.129 -8.424 1.00 0.00 H new ATOM 460 N LEU A 33 5.307 -7.065 -6.139 1.00 0.00 N ATOM 461 CA LEU A 33 5.483 -8.412 -6.766 1.00 0.00 C ATOM 462 C LEU A 33 5.497 -9.501 -5.685 1.00 0.00 C ATOM 463 O LEU A 33 6.206 -9.332 -4.705 1.00 0.00 O ATOM 464 CB LEU A 33 6.833 -8.350 -7.488 1.00 0.00 C ATOM 465 CG LEU A 33 6.632 -7.816 -8.910 1.00 0.00 C ATOM 466 CD1 LEU A 33 6.865 -6.303 -8.929 1.00 0.00 C ATOM 467 CD2 LEU A 33 7.629 -8.494 -9.854 1.00 0.00 C ATOM 468 OXT LEU A 33 4.796 -10.484 -5.857 1.00 0.00 O ATOM 0 H LEU A 33 6.167 -6.629 -5.807 1.00 0.00 H new ATOM 0 HA LEU A 33 4.671 -8.655 -7.452 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.520 -7.705 -6.940 1.00 0.00 H new ATOM 0 HB3 LEU A 33 7.285 -9.341 -7.522 1.00 0.00 H new ATOM 0 HG LEU A 33 5.614 -8.031 -9.236 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.722 -5.925 -9.941 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.157 -5.817 -8.257 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.882 -6.087 -8.602 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.487 -8.115 -10.866 1.00 0.00 H new ATOM 0 HD22 LEU A 33 8.646 -8.279 -9.525 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.465 -9.572 -9.844 1.00 0.00 H new TER 480 LEU A 33