USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (9 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 6 GME H2 : A 6 GME N : A 5 GLY C :(H bumps) USER MOD NoAdj-H: A 6 GME H : A 6 GME N : A 5 GLY C :(H bumps) USER MOD Set 1.1: A 23 LYS NZ :NH3+ -159:sc= 0.716 (180deg=-0.783) USER MOD Set 1.2: A 24 SER OG : rot -150:sc= 0.765 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.162 (180deg=-0.162) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0116 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 163:sc= 0.808 (180deg=0.665) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.738 8.447 -0.443 1.00 0.00 N ATOM 2 CA GLY A 1 5.894 9.543 -0.903 1.00 0.00 C ATOM 3 C GLY A 1 5.302 9.353 -2.296 1.00 0.00 C ATOM 4 O GLY A 1 4.778 10.303 -2.874 1.00 0.00 O ATOM 0 H2 GLY A 1 7.096 8.661 0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.079 9.678 -0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.480 10.462 -0.895 1.00 0.00 H new ATOM 8 N ILE A 2 5.354 8.137 -2.831 1.00 0.00 N ATOM 9 CA ILE A 2 4.792 7.857 -4.153 1.00 0.00 C ATOM 10 C ILE A 2 4.068 6.518 -4.124 1.00 0.00 C ATOM 11 O ILE A 2 4.424 5.640 -3.350 1.00 0.00 O ATOM 12 CB ILE A 2 5.866 7.842 -5.275 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.973 6.827 -4.966 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.452 9.232 -5.478 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.002 6.688 -6.069 1.00 0.00 C ATOM 0 H ILE A 2 5.778 7.330 -2.373 1.00 0.00 H new ATOM 0 HA ILE A 2 4.098 8.665 -4.384 1.00 0.00 H new ATOM 0 HB ILE A 2 5.379 7.536 -6.201 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.478 7.123 -4.046 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.519 5.854 -4.781 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.202 9.199 -6.268 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.658 9.924 -5.760 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.916 9.570 -4.551 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.752 5.953 -5.777 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.511 6.361 -6.986 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.485 7.650 -6.239 1.00 0.00 H new ATOM 27 N PRO A 3 3.028 6.338 -4.941 1.00 0.00 N ATOM 28 CA PRO A 3 2.268 5.088 -4.965 1.00 0.00 C ATOM 29 C PRO A 3 3.125 3.891 -5.363 1.00 0.00 C ATOM 30 O PRO A 3 4.039 4.013 -6.178 1.00 0.00 O ATOM 31 CB PRO A 3 1.172 5.340 -6.008 1.00 0.00 C ATOM 32 CG PRO A 3 1.664 6.491 -6.821 1.00 0.00 C ATOM 33 CD PRO A 3 2.502 7.327 -5.895 1.00 0.00 C ATOM 0 HA PRO A 3 1.877 4.839 -3.979 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.010 4.459 -6.630 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.220 5.573 -5.531 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.251 6.145 -7.672 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.831 7.069 -7.222 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.303 7.840 -6.428 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.909 8.094 -5.396 1.00 0.00 H new ATOM 41 N CYS A 4 2.831 2.736 -4.778 1.00 0.00 N ATOM 42 CA CYS A 4 3.595 1.528 -5.080 1.00 0.00 C ATOM 43 C CYS A 4 3.046 0.844 -6.324 1.00 0.00 C ATOM 44 O CYS A 4 3.802 0.474 -7.219 1.00 0.00 O ATOM 45 CB CYS A 4 3.563 0.555 -3.899 1.00 0.00 C ATOM 46 SG CYS A 4 4.399 1.177 -2.408 1.00 0.00 S ATOM 0 H CYS A 4 2.079 2.609 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 4 4.628 1.823 -5.264 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.525 0.330 -3.654 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.030 -0.383 -4.201 1.00 0.00 H new ATOM 51 N GLY A 5 1.732 0.684 -6.387 1.00 0.00 N ATOM 52 CA GLY A 5 1.133 0.058 -7.541 1.00 0.00 C ATOM 53 C GLY A 5 -0.195 -0.574 -7.220 1.00 0.00 C ATOM 54 O GLY A 5 -1.178 -0.371 -7.929 1.00 0.00 O ATOM 0 H GLY A 5 1.076 0.976 -5.663 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.999 0.801 -8.327 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.810 -0.702 -7.932 1.00 0.00 H new HETATM 58 C GME A 6 -2.183 -1.240 -4.670 1.00 0.00 C HETATM 59 N GME A 6 -0.229 -1.347 -6.148 1.00 0.00 N HETATM 60 O GME A 6 -1.599 -0.416 -3.949 1.00 0.00 O HETATM 61 CA GME A 6 -1.456 -2.013 -5.750 1.00 0.00 C HETATM 62 CB GME A 6 -1.196 -3.441 -5.271 1.00 0.00 C HETATM 63 CD GME A 6 -0.236 -4.973 -3.515 1.00 0.00 C HETATM 64 CG GME A 6 -0.477 -3.535 -3.934 1.00 0.00 C HETATM 65 CX GME A 6 -0.190 -6.477 -1.717 1.00 0.00 C HETATM 66 OE1 GME A 6 0.584 -5.650 -4.171 1.00 0.00 O HETATM 67 OE2 GME A 6 -0.975 -5.491 -2.402 1.00 0.00 O HETATM 0 HA GME A 6 -2.087 -2.054 -6.638 1.00 0.00 H new HETATM 0 H3X GME A 6 0.050 -7.291 -2.401 1.00 0.00 H new HETATM 0 H2X GME A 6 0.733 -6.022 -1.357 1.00 0.00 H new HETATM 0 H2G GME A 6 0.477 -3.012 -3.999 1.00 0.00 H new HETATM 0 H2B GME A 6 -2.149 -3.965 -5.195 1.00 0.00 H new HETATM 0 H1X GME A 6 -0.755 -6.869 -0.871 1.00 0.00 H new HETATM 0 H1G GME A 6 -1.067 -3.029 -3.169 1.00 0.00 H new HETATM 0 H1B GME A 6 -0.605 -3.962 -6.025 1.00 0.00 H new ATOM 77 N SER A 7 -3.458 -1.530 -4.560 1.00 0.00 N ATOM 78 CA SER A 7 -4.300 -0.906 -3.569 1.00 0.00 C ATOM 79 C SER A 7 -4.139 -1.619 -2.237 1.00 0.00 C ATOM 80 O SER A 7 -3.404 -2.596 -2.118 1.00 0.00 O ATOM 81 CB SER A 7 -5.757 -0.951 -4.013 1.00 0.00 C ATOM 82 OG SER A 7 -5.866 -0.764 -5.414 1.00 0.00 O ATOM 0 H SER A 7 -3.940 -2.204 -5.155 1.00 0.00 H new ATOM 0 HA SER A 7 -4.002 0.136 -3.455 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.196 -1.909 -3.735 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.323 -0.178 -3.494 1.00 0.00 H new ATOM 0 HG SER A 7 -6.810 -0.798 -5.676 1.00 0.00 H new ATOM 88 N CYS A 8 -4.837 -1.119 -1.255 1.00 0.00 N ATOM 89 CA CYS A 8 -4.812 -1.670 0.085 1.00 0.00 C ATOM 90 C CYS A 8 -6.232 -1.620 0.641 1.00 0.00 C ATOM 91 O CYS A 8 -6.469 -1.415 1.826 1.00 0.00 O ATOM 92 CB CYS A 8 -3.815 -0.861 0.936 1.00 0.00 C ATOM 93 SG CYS A 8 -3.797 -1.241 2.721 1.00 0.00 S ATOM 0 H CYS A 8 -5.448 -0.309 -1.357 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.479 -2.708 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.813 -1.024 0.540 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.038 0.199 0.812 1.00 0.00 H new ATOM 98 N VAL A 9 -7.191 -1.794 -0.264 1.00 0.00 N ATOM 99 CA VAL A 9 -8.600 -1.758 0.090 1.00 0.00 C ATOM 100 C VAL A 9 -9.009 -3.025 0.819 1.00 0.00 C ATOM 101 O VAL A 9 -9.673 -2.969 1.858 1.00 0.00 O ATOM 102 CB VAL A 9 -9.496 -1.583 -1.158 1.00 0.00 C ATOM 103 CG1 VAL A 9 -10.957 -1.437 -0.759 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.045 -0.388 -1.983 1.00 0.00 C ATOM 0 H VAL A 9 -7.012 -1.962 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.739 -0.899 0.747 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.398 -2.478 -1.772 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.568 -1.315 -1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.278 -2.328 -0.219 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.074 -0.563 -0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.690 -0.284 -2.856 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.106 0.516 -1.377 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.015 -0.538 -2.308 1.00 0.00 H new ATOM 114 N TRP A 10 -8.613 -4.155 0.261 1.00 0.00 N ATOM 115 CA TRP A 10 -8.933 -5.457 0.829 1.00 0.00 C ATOM 116 C TRP A 10 -7.860 -5.903 1.815 1.00 0.00 C ATOM 117 O TRP A 10 -8.159 -6.268 2.949 1.00 0.00 O ATOM 118 CB TRP A 10 -9.071 -6.507 -0.280 1.00 0.00 C ATOM 119 CG TRP A 10 -10.258 -6.306 -1.182 1.00 0.00 C ATOM 120 CD1 TRP A 10 -10.735 -5.124 -1.674 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.110 -7.332 -1.707 1.00 0.00 C ATOM 122 NE1 TRP A 10 -11.834 -5.353 -2.467 1.00 0.00 N ATOM 123 CE2 TRP A 10 -12.083 -6.698 -2.503 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.146 -8.723 -1.580 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -13.080 -7.409 -3.168 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.134 -9.427 -2.240 1.00 0.00 C ATOM 127 CH2 TRP A 10 -13.089 -8.770 -3.026 1.00 0.00 C ATOM 0 H TRP A 10 -8.062 -4.199 -0.596 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.881 -5.362 1.359 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.165 -6.500 -0.885 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.141 -7.494 0.177 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.311 -4.152 -1.470 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.376 -4.637 -2.950 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.414 -9.239 -0.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.819 -6.904 -3.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.171 -10.502 -2.148 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.848 -9.349 -3.530 1.00 0.00 H new ATOM 138 N ILE A 11 -6.611 -5.875 1.369 1.00 0.00 N ATOM 139 CA ILE A 11 -5.491 -6.288 2.204 1.00 0.00 C ATOM 140 C ILE A 11 -4.333 -5.302 2.100 1.00 0.00 C ATOM 141 O ILE A 11 -4.067 -4.751 1.031 1.00 0.00 O ATOM 142 CB ILE A 11 -4.982 -7.700 1.827 1.00 0.00 C ATOM 143 CG1 ILE A 11 -4.685 -7.786 0.325 1.00 0.00 C ATOM 144 CG2 ILE A 11 -5.994 -8.763 2.239 1.00 0.00 C ATOM 145 CD1 ILE A 11 -4.077 -9.104 -0.104 1.00 0.00 C ATOM 0 H ILE A 11 -6.348 -5.570 0.432 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.861 -6.309 3.229 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.054 -7.885 2.368 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.610 -7.626 -0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.007 -6.978 0.052 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.618 -9.749 1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.148 -8.720 3.317 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.940 -8.581 1.729 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.896 -9.088 -1.179 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.134 -9.258 0.421 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.763 -9.916 0.136 1.00 0.00 H new ATOM 157 N PRO A 12 -3.642 -5.059 3.221 1.00 0.00 N ATOM 158 CA PRO A 12 -2.513 -4.137 3.276 1.00 0.00 C ATOM 159 C PRO A 12 -1.212 -4.765 2.774 1.00 0.00 C ATOM 160 O PRO A 12 -1.069 -5.989 2.741 1.00 0.00 O ATOM 161 CB PRO A 12 -2.409 -3.810 4.763 1.00 0.00 C ATOM 162 CG PRO A 12 -2.902 -5.036 5.454 1.00 0.00 C ATOM 163 CD PRO A 12 -3.919 -5.668 4.538 1.00 0.00 C ATOM 0 HA PRO A 12 -2.665 -3.267 2.637 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.382 -3.581 5.047 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.013 -2.940 5.021 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.081 -5.724 5.655 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.350 -4.785 6.416 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.809 -6.752 4.507 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.937 -5.460 4.868 1.00 0.00 H new ATOM 171 N CYS A 13 -0.261 -3.920 2.402 1.00 0.00 N ATOM 172 CA CYS A 13 1.032 -4.388 1.919 1.00 0.00 C ATOM 173 C CYS A 13 1.972 -4.625 3.091 1.00 0.00 C ATOM 174 O CYS A 13 2.986 -3.950 3.246 1.00 0.00 O ATOM 175 CB CYS A 13 1.643 -3.371 0.950 1.00 0.00 C ATOM 176 SG CYS A 13 0.729 -3.180 -0.614 1.00 0.00 S ATOM 0 H CYS A 13 -0.360 -2.905 2.425 1.00 0.00 H new ATOM 0 HA CYS A 13 0.885 -5.328 1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.697 -2.402 1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.666 -3.671 0.725 1.00 0.00 H new ATOM 181 N ILE A 14 1.609 -5.590 3.920 1.00 0.00 N ATOM 182 CA ILE A 14 2.391 -5.937 5.096 1.00 0.00 C ATOM 183 C ILE A 14 3.446 -6.997 4.768 1.00 0.00 C ATOM 184 O ILE A 14 4.376 -6.739 3.997 1.00 0.00 O ATOM 185 CB ILE A 14 1.482 -6.418 6.253 1.00 0.00 C ATOM 186 CG1 ILE A 14 0.401 -7.380 5.738 1.00 0.00 C ATOM 187 CG2 ILE A 14 0.848 -5.221 6.950 1.00 0.00 C ATOM 188 CD1 ILE A 14 -0.468 -7.967 6.832 1.00 0.00 C ATOM 0 H ILE A 14 0.767 -6.153 3.798 1.00 0.00 H new ATOM 0 HA ILE A 14 2.906 -5.033 5.422 1.00 0.00 H new ATOM 0 HB ILE A 14 2.096 -6.960 6.973 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.234 -6.851 5.027 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.881 -8.193 5.193 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.210 -5.569 7.763 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.631 -4.578 7.353 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.249 -4.658 6.234 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.207 -8.636 6.390 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.155 -8.525 7.531 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.978 -7.163 7.363 1.00 0.00 H new ATOM 200 N SER A 15 3.304 -8.185 5.352 1.00 0.00 N ATOM 201 CA SER A 15 4.239 -9.292 5.144 1.00 0.00 C ATOM 202 C SER A 15 4.154 -9.873 3.727 1.00 0.00 C ATOM 203 O SER A 15 4.349 -11.069 3.518 1.00 0.00 O ATOM 204 CB SER A 15 3.954 -10.384 6.171 1.00 0.00 C ATOM 205 OG SER A 15 3.830 -9.831 7.470 1.00 0.00 O ATOM 0 H SER A 15 2.536 -8.409 5.985 1.00 0.00 H new ATOM 0 HA SER A 15 5.250 -8.904 5.269 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.037 -10.909 5.905 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.758 -11.120 6.159 1.00 0.00 H new ATOM 0 HG SER A 15 3.646 -10.546 8.114 1.00 0.00 H new ATOM 211 N SER A 16 3.874 -9.018 2.760 1.00 0.00 N ATOM 212 CA SER A 16 3.776 -9.422 1.369 1.00 0.00 C ATOM 213 C SER A 16 4.265 -8.292 0.462 1.00 0.00 C ATOM 214 O SER A 16 4.157 -8.375 -0.759 1.00 0.00 O ATOM 215 CB SER A 16 2.329 -9.789 1.029 1.00 0.00 C ATOM 216 OG SER A 16 1.827 -10.757 1.936 1.00 0.00 O ATOM 0 H SER A 16 3.708 -8.024 2.917 1.00 0.00 H new ATOM 0 HA SER A 16 4.404 -10.298 1.208 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.705 -8.896 1.062 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.277 -10.176 0.012 1.00 0.00 H new ATOM 0 HG SER A 16 0.901 -10.976 1.701 1.00 0.00 H new ATOM 222 N ALA A 17 4.813 -7.243 1.081 1.00 0.00 N ATOM 223 CA ALA A 17 5.331 -6.088 0.357 1.00 0.00 C ATOM 224 C ALA A 17 6.013 -5.139 1.331 1.00 0.00 C ATOM 225 O ALA A 17 5.687 -3.952 1.396 1.00 0.00 O ATOM 226 CB ALA A 17 4.221 -5.370 -0.399 1.00 0.00 C ATOM 0 H ALA A 17 4.908 -7.174 2.094 1.00 0.00 H new ATOM 0 HA ALA A 17 6.059 -6.435 -0.376 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.637 -4.513 -0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.767 -6.055 -1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.463 -5.027 0.306 1.00 0.00 H new ATOM 232 N ILE A 18 6.951 -5.687 2.100 1.00 0.00 N ATOM 233 CA ILE A 18 7.686 -4.919 3.092 1.00 0.00 C ATOM 234 C ILE A 18 8.407 -3.744 2.442 1.00 0.00 C ATOM 235 O ILE A 18 9.379 -3.903 1.702 1.00 0.00 O ATOM 236 CB ILE A 18 8.687 -5.810 3.875 1.00 0.00 C ATOM 237 CG1 ILE A 18 9.552 -4.954 4.810 1.00 0.00 C ATOM 238 CG2 ILE A 18 9.553 -6.632 2.927 1.00 0.00 C ATOM 239 CD1 ILE A 18 10.494 -5.761 5.678 1.00 0.00 C ATOM 0 H ILE A 18 7.219 -6.670 2.051 1.00 0.00 H new ATOM 0 HA ILE A 18 6.962 -4.527 3.806 1.00 0.00 H new ATOM 0 HB ILE A 18 8.113 -6.508 4.484 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.134 -4.253 4.211 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.900 -4.360 5.451 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.244 -7.246 3.505 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.917 -7.276 2.319 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.118 -5.963 2.278 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.072 -5.088 6.311 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.918 -6.443 6.304 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.171 -6.334 5.045 1.00 0.00 H new ATOM 251 N GLY A 19 7.889 -2.564 2.708 1.00 0.00 N ATOM 252 CA GLY A 19 8.442 -1.355 2.148 1.00 0.00 C ATOM 253 C GLY A 19 7.361 -0.331 1.896 1.00 0.00 C ATOM 254 O GLY A 19 7.588 0.873 2.012 1.00 0.00 O ATOM 0 H GLY A 19 7.081 -2.419 3.313 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.187 -0.943 2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.955 -1.584 1.214 1.00 0.00 H new ATOM 258 N CYS A 20 6.179 -0.818 1.553 1.00 0.00 N ATOM 259 CA CYS A 20 5.048 0.045 1.289 1.00 0.00 C ATOM 260 C CYS A 20 4.176 0.193 2.524 1.00 0.00 C ATOM 261 O CYS A 20 4.119 -0.687 3.382 1.00 0.00 O ATOM 262 CB CYS A 20 4.213 -0.484 0.125 1.00 0.00 C ATOM 263 SG CYS A 20 5.085 -0.493 -1.478 1.00 0.00 S ATOM 0 H CYS A 20 5.981 -1.814 1.452 1.00 0.00 H new ATOM 0 HA CYS A 20 5.441 1.025 1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.890 -1.499 0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.313 0.124 0.033 1.00 0.00 H new ATOM 268 N SER A 21 3.501 1.316 2.591 1.00 0.00 N ATOM 269 CA SER A 21 2.611 1.635 3.691 1.00 0.00 C ATOM 270 C SER A 21 1.204 1.876 3.157 1.00 0.00 C ATOM 271 O SER A 21 1.036 2.368 2.039 1.00 0.00 O ATOM 272 CB SER A 21 3.121 2.872 4.429 1.00 0.00 C ATOM 273 OG SER A 21 4.473 2.705 4.818 1.00 0.00 O ATOM 0 H SER A 21 3.552 2.044 1.878 1.00 0.00 H new ATOM 0 HA SER A 21 2.584 0.799 4.390 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.028 3.748 3.787 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.505 3.055 5.309 1.00 0.00 H new ATOM 0 HG SER A 21 4.780 3.509 5.287 1.00 0.00 H new ATOM 279 N CYS A 22 0.199 1.512 3.937 1.00 0.00 N ATOM 280 CA CYS A 22 -1.183 1.686 3.516 1.00 0.00 C ATOM 281 C CYS A 22 -1.632 3.133 3.719 1.00 0.00 C ATOM 282 O CYS A 22 -1.535 3.679 4.816 1.00 0.00 O ATOM 283 CB CYS A 22 -2.097 0.731 4.290 1.00 0.00 C ATOM 284 SG CYS A 22 -3.784 0.587 3.612 1.00 0.00 S ATOM 0 H CYS A 22 0.313 1.096 4.861 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.251 1.453 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.639 -0.258 4.305 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.162 1.068 5.324 1.00 0.00 H new ATOM 289 N LYS A 23 -2.123 3.736 2.649 1.00 0.00 N ATOM 290 CA LYS A 23 -2.597 5.111 2.672 1.00 0.00 C ATOM 291 C LYS A 23 -3.802 5.248 1.751 1.00 0.00 C ATOM 292 O LYS A 23 -3.721 4.912 0.572 1.00 0.00 O ATOM 293 CB LYS A 23 -1.498 6.070 2.210 1.00 0.00 C ATOM 294 CG LYS A 23 -2.012 7.474 1.930 1.00 0.00 C ATOM 295 CD LYS A 23 -1.102 8.229 0.978 1.00 0.00 C ATOM 296 CE LYS A 23 -1.822 9.417 0.361 1.00 0.00 C ATOM 297 NZ LYS A 23 -3.023 8.993 -0.417 1.00 0.00 N ATOM 0 H LYS A 23 -2.205 3.285 1.738 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.877 5.364 3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.722 6.119 2.974 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.033 5.673 1.308 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.014 7.416 1.505 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.094 8.024 2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.217 8.574 1.512 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.758 7.559 0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.124 10.108 1.148 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.138 9.958 -0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.277 9.738 -1.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.811 8.114 -0.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.818 8.831 0.233 1.00 0.00 H new ATOM 311 N SER A 24 -4.913 5.738 2.296 1.00 0.00 N ATOM 312 CA SER A 24 -6.145 5.918 1.526 1.00 0.00 C ATOM 313 C SER A 24 -6.545 4.608 0.857 1.00 0.00 C ATOM 314 O SER A 24 -6.985 4.578 -0.288 1.00 0.00 O ATOM 315 CB SER A 24 -5.964 7.027 0.479 1.00 0.00 C ATOM 316 OG SER A 24 -5.377 8.189 1.055 1.00 0.00 O ATOM 0 H SER A 24 -4.987 6.019 3.274 1.00 0.00 H new ATOM 0 HA SER A 24 -6.943 6.216 2.206 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.335 6.664 -0.334 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.931 7.282 0.045 1.00 0.00 H new ATOM 0 HG SER A 24 -5.688 8.985 0.575 1.00 0.00 H new ATOM 322 N LYS A 25 -6.361 3.533 1.609 1.00 0.00 N ATOM 323 CA LYS A 25 -6.657 2.174 1.160 1.00 0.00 C ATOM 324 C LYS A 25 -5.885 1.829 -0.121 1.00 0.00 C ATOM 325 O LYS A 25 -6.368 1.083 -0.973 1.00 0.00 O ATOM 326 CB LYS A 25 -8.166 1.962 0.955 1.00 0.00 C ATOM 327 CG LYS A 25 -9.016 2.257 2.191 1.00 0.00 C ATOM 328 CD LYS A 25 -8.492 1.556 3.444 1.00 0.00 C ATOM 329 CE LYS A 25 -8.531 0.038 3.329 1.00 0.00 C ATOM 330 NZ LYS A 25 -9.916 -0.497 3.217 1.00 0.00 N ATOM 0 H LYS A 25 -5.997 3.577 2.561 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.328 1.497 1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.503 2.598 0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.338 0.930 0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.039 3.333 2.364 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.043 1.942 2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.467 1.876 3.632 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.086 1.866 4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.956 -0.271 2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.047 -0.400 4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.883 -1.473 2.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.369 -0.487 4.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.465 0.095 2.561 1.00 0.00 H new ATOM 344 N VAL A 26 -4.674 2.363 -0.231 1.00 0.00 N ATOM 345 CA VAL A 26 -3.786 2.123 -1.370 1.00 0.00 C ATOM 346 C VAL A 26 -2.358 2.050 -0.836 1.00 0.00 C ATOM 347 O VAL A 26 -2.051 2.697 0.158 1.00 0.00 O ATOM 348 CB VAL A 26 -3.876 3.247 -2.439 1.00 0.00 C ATOM 349 CG1 VAL A 26 -2.964 2.952 -3.621 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.308 3.440 -2.919 1.00 0.00 C ATOM 0 H VAL A 26 -4.274 2.982 0.474 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.086 1.195 -1.856 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.545 4.172 -1.966 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.047 3.755 -4.354 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.933 2.881 -3.276 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.258 2.009 -4.081 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.338 4.233 -3.666 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.672 2.512 -3.360 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.941 3.713 -2.075 1.00 0.00 H new ATOM 360 N CYS A 27 -1.484 1.264 -1.446 1.00 0.00 N ATOM 361 CA CYS A 27 -0.127 1.173 -0.930 1.00 0.00 C ATOM 362 C CYS A 27 0.765 2.249 -1.523 1.00 0.00 C ATOM 363 O CYS A 27 0.758 2.504 -2.732 1.00 0.00 O ATOM 364 CB CYS A 27 0.472 -0.202 -1.163 1.00 0.00 C ATOM 365 SG CYS A 27 -0.430 -1.541 -0.318 1.00 0.00 S ATOM 0 H CYS A 27 -1.679 0.697 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.186 1.334 0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.489 -0.405 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.507 -0.201 -0.822 1.00 0.00 H new ATOM 370 N TYR A 28 1.519 2.884 -0.643 1.00 0.00 N ATOM 371 CA TYR A 28 2.424 3.963 -1.011 1.00 0.00 C ATOM 372 C TYR A 28 3.800 3.757 -0.420 1.00 0.00 C ATOM 373 O TYR A 28 3.959 3.075 0.588 1.00 0.00 O ATOM 374 CB TYR A 28 1.888 5.300 -0.525 1.00 0.00 C ATOM 375 CG TYR A 28 1.004 5.998 -1.514 1.00 0.00 C ATOM 376 CD1 TYR A 28 -0.176 5.424 -1.953 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.363 7.233 -2.018 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.978 6.064 -2.866 1.00 0.00 C ATOM 379 CE2 TYR A 28 0.570 7.883 -2.932 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.603 7.296 -3.357 1.00 0.00 C ATOM 381 OH TYR A 28 -1.405 7.946 -4.263 1.00 0.00 O ATOM 0 H TYR A 28 1.522 2.666 0.353 1.00 0.00 H new ATOM 0 HA TYR A 28 2.496 3.961 -2.099 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.330 5.142 0.398 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.728 5.950 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.471 4.458 -1.572 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.282 7.695 -1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.897 5.604 -3.197 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.864 8.849 -3.316 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.996 8.802 -4.507 1.00 0.00 H new ATOM 391 N ARG A 29 4.791 4.348 -1.057 1.00 0.00 N ATOM 392 CA ARG A 29 6.157 4.235 -0.610 1.00 0.00 C ATOM 393 C ARG A 29 6.957 5.440 -1.030 1.00 0.00 C ATOM 394 O ARG A 29 6.827 5.923 -2.143 1.00 0.00 O ATOM 395 CB ARG A 29 6.779 3.000 -1.199 1.00 0.00 C ATOM 396 CG ARG A 29 8.172 2.677 -0.683 1.00 0.00 C ATOM 397 CD ARG A 29 8.795 1.537 -1.474 1.00 0.00 C ATOM 398 NE ARG A 29 8.797 1.808 -2.917 1.00 0.00 N ATOM 399 CZ ARG A 29 9.550 2.740 -3.513 1.00 0.00 C ATOM 400 NH1 ARG A 29 10.455 3.423 -2.815 1.00 0.00 N ATOM 401 NH2 ARG A 29 9.411 2.970 -4.815 1.00 0.00 N ATOM 0 H ARG A 29 4.669 4.917 -1.895 1.00 0.00 H new ATOM 0 HA ARG A 29 6.160 4.172 0.478 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.127 2.151 -0.997 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.826 3.116 -2.282 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.804 3.562 -0.754 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.120 2.407 0.372 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.818 1.376 -1.134 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.245 0.616 -1.278 1.00 0.00 H new ATOM 0 HE ARG A 29 8.182 1.247 -3.506 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.578 3.237 -1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.026 4.132 -3.276 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.732 2.437 -5.357 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.984 3.680 -5.271 1.00 0.00 H new ATOM 415 N ASN A 30 7.798 5.882 -0.133 1.00 0.00 N ATOM 416 CA ASN A 30 8.682 7.030 -0.363 1.00 0.00 C ATOM 417 C ASN A 30 7.921 8.207 -0.980 1.00 0.00 C ATOM 418 O ASN A 30 8.398 8.877 -1.890 1.00 0.00 O ATOM 419 CB ASN A 30 9.862 6.609 -1.254 1.00 0.00 C ATOM 420 CG ASN A 30 11.061 7.551 -1.197 1.00 0.00 C ATOM 421 OD1 ASN A 30 12.081 7.290 -1.831 1.00 0.00 O ATOM 422 ND2 ASN A 30 10.960 8.639 -0.445 1.00 0.00 N ATOM 0 H ASN A 30 7.902 5.462 0.791 1.00 0.00 H new ATOM 0 HA ASN A 30 9.069 7.365 0.599 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.185 5.610 -0.960 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.517 6.542 -2.286 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.744 9.289 -0.380 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.099 8.826 0.069 1.00 0.00 H new TER 429 ASN A 30