USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 180 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 157:sc= 0.693 (180deg=0.0969) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0367 USER MOD Single : A 11 ASN : amide:sc= -0.111 K(o=-0.11,f=-1.2) USER MOD Single : A 12 THR OG1 : rot 79:sc= 1.28 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0269 USER MOD Single : A 21 LYS NZ :NH3+ 172:sc= 1.6 (180deg=1.44) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.784 1.591 -2.967 1.00 0.00 N ATOM 2 CA CYS A 1 4.488 0.209 -3.312 1.00 0.00 C ATOM 3 C CYS A 1 3.545 0.165 -4.512 1.00 0.00 C ATOM 4 O CYS A 1 3.726 -0.624 -5.434 1.00 0.00 O ATOM 5 CB CYS A 1 3.859 -0.508 -2.116 1.00 0.00 C ATOM 6 SG CYS A 1 4.668 -0.133 -0.524 1.00 0.00 S ATOM 0 H3 CYS A 1 5.080 1.645 -1.971 1.00 0.00 H new ATOM 0 HA CYS A 1 5.416 -0.300 -3.574 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.806 -0.233 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.897 -1.584 -2.288 1.00 0.00 H new ATOM 11 N GLY A 2 2.538 1.037 -4.486 1.00 0.00 N ATOM 12 CA GLY A 2 1.574 1.110 -5.571 1.00 0.00 C ATOM 13 C GLY A 2 0.628 -0.075 -5.607 1.00 0.00 C ATOM 14 O GLY A 2 -0.208 -0.178 -6.509 1.00 0.00 O ATOM 0 H GLY A 2 2.373 1.698 -3.727 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.994 2.028 -5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.107 1.170 -6.520 1.00 0.00 H new ATOM 18 N GLU A 3 0.758 -0.963 -4.628 1.00 0.00 N ATOM 19 CA GLU A 3 -0.078 -2.155 -4.539 1.00 0.00 C ATOM 20 C GLU A 3 -1.539 -1.806 -4.295 1.00 0.00 C ATOM 21 O GLU A 3 -1.916 -0.635 -4.173 1.00 0.00 O ATOM 22 CB GLU A 3 0.388 -3.058 -3.397 1.00 0.00 C ATOM 23 CG GLU A 3 1.827 -3.522 -3.499 1.00 0.00 C ATOM 24 CD GLU A 3 2.206 -4.441 -2.355 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.362 -4.666 -1.463 1.00 0.00 O ATOM 26 OE2 GLU A 3 3.347 -4.937 -2.341 1.00 0.00 O ATOM 0 H GLU A 3 1.443 -0.878 -3.877 1.00 0.00 H new ATOM 0 HA GLU A 3 0.015 -2.670 -5.495 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.259 -2.524 -2.455 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.259 -3.934 -3.358 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.975 -4.041 -4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.489 -2.656 -3.503 1.00 0.00 H new ATOM 33 N THR A 4 -2.341 -2.845 -4.187 1.00 0.00 N ATOM 34 CA THR A 4 -3.757 -2.721 -3.917 1.00 0.00 C ATOM 35 C THR A 4 -4.136 -3.700 -2.824 1.00 0.00 C ATOM 36 O THR A 4 -3.486 -4.732 -2.662 1.00 0.00 O ATOM 37 CB THR A 4 -4.611 -2.995 -5.163 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.073 -4.106 -5.891 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.678 -1.773 -6.067 1.00 0.00 C ATOM 0 H THR A 4 -2.024 -3.809 -4.285 1.00 0.00 H new ATOM 0 HA THR A 4 -3.951 -1.695 -3.605 1.00 0.00 H new ATOM 0 HB THR A 4 -5.623 -3.230 -4.832 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.624 -4.276 -6.683 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.290 -1.999 -6.940 1.00 0.00 H new ATOM 0 HG22 THR A 4 -5.120 -0.940 -5.520 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.672 -1.503 -6.389 1.00 0.00 H new ATOM 47 N CYS A 5 -5.166 -3.379 -2.078 1.00 0.00 N ATOM 48 CA CYS A 5 -5.603 -4.241 -0.996 1.00 0.00 C ATOM 49 C CYS A 5 -7.095 -4.473 -1.032 1.00 0.00 C ATOM 50 O CYS A 5 -7.876 -3.556 -1.251 1.00 0.00 O ATOM 51 CB CYS A 5 -5.198 -3.656 0.353 1.00 0.00 C ATOM 52 SG CYS A 5 -5.084 -1.839 0.382 1.00 0.00 S ATOM 0 H CYS A 5 -5.719 -2.530 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.111 -5.204 -1.130 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.920 -3.975 1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.233 -4.073 0.641 1.00 0.00 H new ATOM 57 N VAL A 6 -7.478 -5.713 -0.797 1.00 0.00 N ATOM 58 CA VAL A 6 -8.877 -6.090 -0.781 1.00 0.00 C ATOM 59 C VAL A 6 -9.406 -5.996 0.640 1.00 0.00 C ATOM 60 O VAL A 6 -9.742 -6.998 1.270 1.00 0.00 O ATOM 61 CB VAL A 6 -9.097 -7.514 -1.333 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.577 -7.779 -1.578 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.296 -7.727 -2.609 1.00 0.00 C ATOM 0 H VAL A 6 -6.833 -6.482 -0.613 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.420 -5.402 -1.429 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.744 -8.224 -0.585 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.706 -8.789 -1.967 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.125 -7.678 -0.641 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.960 -7.060 -2.302 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.466 -8.737 -2.981 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.612 -7.005 -3.362 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.235 -7.591 -2.399 1.00 0.00 H new ATOM 73 N GLY A 7 -9.445 -4.779 1.147 1.00 0.00 N ATOM 74 CA GLY A 7 -9.913 -4.557 2.495 1.00 0.00 C ATOM 75 C GLY A 7 -8.797 -4.153 3.434 1.00 0.00 C ATOM 76 O GLY A 7 -9.052 -3.636 4.520 1.00 0.00 O ATOM 0 H GLY A 7 -9.160 -3.937 0.648 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.677 -3.780 2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.386 -5.466 2.867 1.00 0.00 H new ATOM 80 N GLY A 8 -7.552 -4.379 3.022 1.00 0.00 N ATOM 81 CA GLY A 8 -6.435 -4.005 3.871 1.00 0.00 C ATOM 82 C GLY A 8 -5.241 -4.934 3.758 1.00 0.00 C ATOM 83 O GLY A 8 -4.263 -4.779 4.485 1.00 0.00 O ATOM 0 H GLY A 8 -7.300 -4.807 2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.121 -2.993 3.617 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.770 -3.984 4.908 1.00 0.00 H new ATOM 87 N THR A 9 -5.315 -5.905 2.863 1.00 0.00 N ATOM 88 CA THR A 9 -4.227 -6.852 2.693 1.00 0.00 C ATOM 89 C THR A 9 -3.191 -6.381 1.670 1.00 0.00 C ATOM 90 O THR A 9 -3.494 -6.228 0.488 1.00 0.00 O ATOM 91 CB THR A 9 -4.777 -8.222 2.268 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.886 -8.042 1.371 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.219 -9.031 3.479 1.00 0.00 C ATOM 0 H THR A 9 -6.113 -6.058 2.246 1.00 0.00 H new ATOM 0 HA THR A 9 -3.726 -6.931 3.658 1.00 0.00 H new ATOM 0 HB THR A 9 -3.982 -8.770 1.762 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.233 -8.918 1.100 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.604 -9.996 3.151 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.369 -9.186 4.143 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.001 -8.490 4.012 1.00 0.00 H new ATOM 101 N CYS A 10 -1.968 -6.179 2.140 1.00 0.00 N ATOM 102 CA CYS A 10 -0.862 -5.755 1.285 1.00 0.00 C ATOM 103 C CYS A 10 0.132 -6.898 1.120 1.00 0.00 C ATOM 104 O CYS A 10 0.196 -7.792 1.966 1.00 0.00 O ATOM 105 CB CYS A 10 -0.173 -4.521 1.872 1.00 0.00 C ATOM 106 SG CYS A 10 -1.231 -3.041 1.877 1.00 0.00 S ATOM 0 H CYS A 10 -1.713 -6.303 3.120 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.256 -5.488 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.140 -4.739 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.731 -4.311 1.300 1.00 0.00 H new ATOM 111 N ASN A 11 0.887 -6.883 0.028 1.00 0.00 N ATOM 112 CA ASN A 11 1.858 -7.938 -0.239 1.00 0.00 C ATOM 113 C ASN A 11 3.207 -7.621 0.399 1.00 0.00 C ATOM 114 O ASN A 11 3.692 -8.374 1.245 1.00 0.00 O ATOM 115 CB ASN A 11 2.022 -8.136 -1.751 1.00 0.00 C ATOM 116 CG ASN A 11 2.833 -9.375 -2.104 1.00 0.00 C ATOM 117 OD1 ASN A 11 4.011 -9.489 -1.777 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.198 -10.317 -2.787 1.00 0.00 N ATOM 0 H ASN A 11 0.846 -6.155 -0.685 1.00 0.00 H new ATOM 0 HA ASN A 11 1.483 -8.861 0.204 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.037 -8.210 -2.211 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.507 -7.258 -2.176 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.689 -11.169 -3.057 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.219 -10.189 -3.042 1.00 0.00 H new ATOM 125 N THR A 12 3.812 -6.514 -0.013 1.00 0.00 N ATOM 126 CA THR A 12 5.109 -6.121 0.516 1.00 0.00 C ATOM 127 C THR A 12 5.000 -5.629 1.960 1.00 0.00 C ATOM 128 O THR A 12 4.323 -4.633 2.255 1.00 0.00 O ATOM 129 CB THR A 12 5.758 -5.026 -0.355 1.00 0.00 C ATOM 130 OG1 THR A 12 5.801 -5.451 -1.720 1.00 0.00 O ATOM 131 CG2 THR A 12 7.171 -4.716 0.119 1.00 0.00 C ATOM 0 H THR A 12 3.426 -5.876 -0.709 1.00 0.00 H new ATOM 0 HA THR A 12 5.741 -7.009 0.498 1.00 0.00 H new ATOM 0 HB THR A 12 5.154 -4.123 -0.267 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.920 -5.325 -2.130 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.605 -3.941 -0.513 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.140 -4.368 1.151 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.781 -5.617 0.058 1.00 0.00 H new ATOM 139 N PRO A 13 5.682 -6.321 2.887 1.00 0.00 N ATOM 140 CA PRO A 13 5.676 -5.956 4.298 1.00 0.00 C ATOM 141 C PRO A 13 6.213 -4.551 4.498 1.00 0.00 C ATOM 142 O PRO A 13 7.341 -4.237 4.109 1.00 0.00 O ATOM 143 CB PRO A 13 6.594 -6.991 4.958 1.00 0.00 C ATOM 144 CG PRO A 13 6.673 -8.119 3.987 1.00 0.00 C ATOM 145 CD PRO A 13 6.513 -7.507 2.624 1.00 0.00 C ATOM 0 HA PRO A 13 4.672 -5.956 4.723 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.581 -6.572 5.156 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.190 -7.322 5.915 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.627 -8.640 4.071 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.891 -8.854 4.179 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.475 -7.237 2.188 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.029 -8.192 1.928 1.00 0.00 H new ATOM 153 N GLY A 14 5.386 -3.705 5.080 1.00 0.00 N ATOM 154 CA GLY A 14 5.764 -2.332 5.301 1.00 0.00 C ATOM 155 C GLY A 14 4.857 -1.397 4.546 1.00 0.00 C ATOM 156 O GLY A 14 4.833 -0.193 4.799 1.00 0.00 O ATOM 0 H GLY A 14 4.451 -3.948 5.406 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.721 -2.106 6.366 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.796 -2.179 4.984 1.00 0.00 H new ATOM 160 N CYS A 15 4.096 -1.959 3.623 1.00 0.00 N ATOM 161 CA CYS A 15 3.163 -1.174 2.837 1.00 0.00 C ATOM 162 C CYS A 15 1.824 -1.105 3.557 1.00 0.00 C ATOM 163 O CYS A 15 1.193 -2.127 3.823 1.00 0.00 O ATOM 164 CB CYS A 15 3.002 -1.765 1.432 1.00 0.00 C ATOM 165 SG CYS A 15 4.568 -1.881 0.503 1.00 0.00 S ATOM 0 H CYS A 15 4.106 -2.954 3.400 1.00 0.00 H new ATOM 0 HA CYS A 15 3.555 -0.163 2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.563 -2.760 1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.299 -1.152 0.868 1.00 0.00 H new ATOM 170 N THR A 16 1.413 0.105 3.889 1.00 0.00 N ATOM 171 CA THR A 16 0.162 0.329 4.594 1.00 0.00 C ATOM 172 C THR A 16 -0.982 0.521 3.617 1.00 0.00 C ATOM 173 O THR A 16 -0.875 1.273 2.651 1.00 0.00 O ATOM 174 CB THR A 16 0.263 1.559 5.512 1.00 0.00 C ATOM 175 OG1 THR A 16 1.611 1.698 5.984 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.678 1.424 6.701 1.00 0.00 C ATOM 0 H THR A 16 1.933 0.957 3.679 1.00 0.00 H new ATOM 0 HA THR A 16 -0.035 -0.554 5.203 1.00 0.00 H new ATOM 0 HB THR A 16 -0.022 2.442 4.940 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.674 2.483 6.567 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.590 2.305 7.337 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.704 1.335 6.345 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.415 0.535 7.274 1.00 0.00 H new ATOM 184 N CYS A 17 -2.067 -0.182 3.866 1.00 0.00 N ATOM 185 CA CYS A 17 -3.229 -0.117 3.011 1.00 0.00 C ATOM 186 C CYS A 17 -4.063 1.133 3.274 1.00 0.00 C ATOM 187 O CYS A 17 -4.446 1.420 4.409 1.00 0.00 O ATOM 188 CB CYS A 17 -4.070 -1.373 3.200 1.00 0.00 C ATOM 189 SG CYS A 17 -5.636 -1.353 2.269 1.00 0.00 S ATOM 0 H CYS A 17 -2.166 -0.811 4.663 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.887 -0.059 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.486 -2.240 2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.290 -1.496 4.261 1.00 0.00 H new ATOM 194 N SER A 18 -4.337 1.865 2.207 1.00 0.00 N ATOM 195 CA SER A 18 -5.127 3.082 2.262 1.00 0.00 C ATOM 196 C SER A 18 -5.827 3.281 0.920 1.00 0.00 C ATOM 197 O SER A 18 -5.178 3.257 -0.124 1.00 0.00 O ATOM 198 CB SER A 18 -4.231 4.283 2.576 1.00 0.00 C ATOM 199 OG SER A 18 -3.535 4.094 3.797 1.00 0.00 O ATOM 0 H SER A 18 -4.014 1.628 1.269 1.00 0.00 H new ATOM 0 HA SER A 18 -5.872 2.997 3.053 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.517 4.430 1.766 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.837 5.187 2.635 1.00 0.00 H new ATOM 0 HG SER A 18 -2.968 4.874 3.975 1.00 0.00 H new ATOM 205 N TRP A 19 -7.147 3.456 0.951 1.00 0.00 N ATOM 206 CA TRP A 19 -7.937 3.642 -0.270 1.00 0.00 C ATOM 207 C TRP A 19 -7.713 2.480 -1.241 1.00 0.00 C ATOM 208 O TRP A 19 -7.542 2.681 -2.445 1.00 0.00 O ATOM 209 CB TRP A 19 -7.599 4.977 -0.948 1.00 0.00 C ATOM 210 CG TRP A 19 -8.014 6.184 -0.156 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.628 6.514 1.113 1.00 0.00 C ATOM 212 CD2 TRP A 19 -8.905 7.222 -0.584 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.223 7.691 1.496 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.011 8.145 0.472 1.00 0.00 C ATOM 215 CE3 TRP A 19 -9.623 7.459 -1.761 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.804 9.287 0.387 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -10.409 8.592 -1.844 1.00 0.00 C ATOM 218 CH2 TRP A 19 -10.494 9.494 -0.776 1.00 0.00 C ATOM 0 H TRP A 19 -7.696 3.473 1.811 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.990 3.661 0.013 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.524 5.022 -1.124 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -8.084 5.011 -1.924 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.953 5.934 1.725 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.098 8.152 2.397 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.564 6.769 -2.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -9.872 9.984 1.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -10.967 8.786 -2.748 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -11.117 10.371 -0.873 1.00 0.00 H new ATOM 229 N ASP A 20 -7.713 1.270 -0.683 1.00 0.00 N ATOM 230 CA ASP A 20 -7.516 0.030 -1.438 1.00 0.00 C ATOM 231 C ASP A 20 -6.171 -0.006 -2.163 1.00 0.00 C ATOM 232 O ASP A 20 -5.982 -0.774 -3.109 1.00 0.00 O ATOM 233 CB ASP A 20 -8.669 -0.210 -2.419 1.00 0.00 C ATOM 234 CG ASP A 20 -9.911 -0.740 -1.723 1.00 0.00 C ATOM 235 OD1 ASP A 20 -9.859 -0.946 -0.487 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.931 -0.955 -2.409 1.00 0.00 O ATOM 0 H ASP A 20 -7.851 1.120 0.316 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.508 -0.781 -0.709 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.910 0.722 -2.929 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.352 -0.919 -3.184 1.00 0.00 H new ATOM 241 N LYS A 21 -5.219 0.789 -1.690 1.00 0.00 N ATOM 242 CA LYS A 21 -3.881 0.811 -2.266 1.00 0.00 C ATOM 243 C LYS A 21 -2.853 0.876 -1.155 1.00 0.00 C ATOM 244 O LYS A 21 -3.072 1.511 -0.133 1.00 0.00 O ATOM 245 CB LYS A 21 -3.682 1.985 -3.222 1.00 0.00 C ATOM 246 CG LYS A 21 -4.626 1.974 -4.415 1.00 0.00 C ATOM 247 CD LYS A 21 -4.117 2.856 -5.545 1.00 0.00 C ATOM 248 CE LYS A 21 -2.739 2.415 -6.021 1.00 0.00 C ATOM 249 NZ LYS A 21 -2.703 0.968 -6.376 1.00 0.00 N ATOM 0 H LYS A 21 -5.350 1.429 -0.906 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.755 -0.105 -2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.818 2.916 -2.672 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.654 1.976 -3.584 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.744 0.952 -4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.612 2.317 -4.102 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.819 2.822 -6.378 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.072 3.891 -5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.449 3.008 -6.889 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.006 2.614 -5.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.790 0.742 -6.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.820 0.396 -5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.474 0.754 -7.041 1.00 0.00 H new ATOM 263 N CYS A 22 -1.743 0.203 -1.340 1.00 0.00 N ATOM 264 CA CYS A 22 -0.711 0.182 -0.316 1.00 0.00 C ATOM 265 C CYS A 22 0.341 1.260 -0.547 1.00 0.00 C ATOM 266 O CYS A 22 0.992 1.311 -1.597 1.00 0.00 O ATOM 267 CB CYS A 22 -0.078 -1.203 -0.233 1.00 0.00 C ATOM 268 SG CYS A 22 -1.310 -2.534 -0.085 1.00 0.00 S ATOM 0 H CYS A 22 -1.526 -0.334 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.183 0.404 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.529 -1.374 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.594 -1.239 0.624 1.00 0.00 H new ATOM 273 N THR A 23 0.498 2.112 0.453 1.00 0.00 N ATOM 274 CA THR A 23 1.458 3.197 0.417 1.00 0.00 C ATOM 275 C THR A 23 2.602 2.909 1.377 1.00 0.00 C ATOM 276 O THR A 23 2.540 1.969 2.170 1.00 0.00 O ATOM 277 CB THR A 23 0.800 4.540 0.796 1.00 0.00 C ATOM 278 OG1 THR A 23 0.144 4.423 2.064 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.205 4.971 -0.263 1.00 0.00 C ATOM 0 H THR A 23 -0.042 2.068 1.317 1.00 0.00 H new ATOM 0 HA THR A 23 1.838 3.273 -0.602 1.00 0.00 H new ATOM 0 HB THR A 23 1.582 5.297 0.859 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.270 5.280 2.298 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.655 5.920 0.027 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.303 5.088 -1.220 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.983 4.214 -0.355 1.00 0.00 H new ATOM 287 N ARG A 24 3.644 3.712 1.302 1.00 0.00 N ATOM 288 CA ARG A 24 4.794 3.543 2.166 1.00 0.00 C ATOM 289 C ARG A 24 5.458 4.891 2.399 1.00 0.00 C ATOM 290 O ARG A 24 5.574 5.691 1.475 1.00 0.00 O ATOM 291 CB ARG A 24 5.777 2.552 1.546 1.00 0.00 C ATOM 292 CG ARG A 24 6.796 2.003 2.529 1.00 0.00 C ATOM 293 CD ARG A 24 7.282 0.633 2.096 1.00 0.00 C ATOM 294 NE ARG A 24 8.146 0.010 3.095 1.00 0.00 N ATOM 295 CZ ARG A 24 8.422 -1.293 3.121 1.00 0.00 C ATOM 296 NH1 ARG A 24 7.875 -2.106 2.223 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.235 -1.787 4.050 1.00 0.00 N ATOM 0 H ARG A 24 3.718 4.491 0.648 1.00 0.00 H new ATOM 0 HA ARG A 24 4.470 3.142 3.127 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.218 1.722 1.115 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.304 3.041 0.727 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.642 2.687 2.602 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.351 1.938 3.522 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.424 -0.012 1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.825 0.723 1.155 1.00 0.00 H new ATOM 0 HE ARG A 24 8.561 0.605 3.812 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.244 -1.732 1.514 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.086 -3.104 2.243 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.650 -1.168 4.746 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.444 -2.785 4.066 1.00 0.00 H new ATOM 311 N ASN A 25 5.864 5.138 3.640 1.00 0.00 N ATOM 312 CA ASN A 25 6.510 6.398 4.029 1.00 0.00 C ATOM 313 C ASN A 25 5.591 7.590 3.770 1.00 0.00 C ATOM 314 O ASN A 25 6.049 8.721 3.632 1.00 0.00 O ATOM 315 CB ASN A 25 7.835 6.598 3.281 1.00 0.00 C ATOM 316 CG ASN A 25 8.767 5.405 3.392 1.00 0.00 C ATOM 317 OD1 ASN A 25 9.033 4.903 4.481 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.274 4.946 2.257 1.00 0.00 N ATOM 0 H ASN A 25 5.757 4.475 4.408 1.00 0.00 H new ATOM 0 HA ASN A 25 6.717 6.337 5.097 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.626 6.792 2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.337 7.482 3.674 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.910 4.148 2.268 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.029 5.390 1.372 1.00 0.00 H new ATOM 325 N GLY A 26 4.293 7.325 3.720 1.00 0.00 N ATOM 326 CA GLY A 26 3.320 8.374 3.490 1.00 0.00 C ATOM 327 C GLY A 26 3.120 8.709 2.020 1.00 0.00 C ATOM 328 O GLY A 26 2.600 9.775 1.695 1.00 0.00 O ATOM 0 H GLY A 26 3.894 6.394 3.836 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.364 8.072 3.918 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.636 9.273 4.019 1.00 0.00 H new ATOM 332 N LEU A 27 3.504 7.801 1.126 1.00 0.00 N ATOM 333 CA LEU A 27 3.330 8.031 -0.306 1.00 0.00 C ATOM 334 C LEU A 27 3.245 6.701 -1.053 1.00 0.00 C ATOM 335 O LEU A 27 3.747 5.684 -0.577 1.00 0.00 O ATOM 336 CB LEU A 27 4.453 8.910 -0.890 1.00 0.00 C ATOM 337 CG LEU A 27 5.864 8.313 -0.878 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.679 8.874 -2.033 1.00 0.00 C ATOM 339 CD2 LEU A 27 6.563 8.613 0.438 1.00 0.00 C ATOM 0 H LEU A 27 3.934 6.907 1.364 1.00 0.00 H new ATOM 0 HA LEU A 27 2.393 8.572 -0.439 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.194 9.154 -1.920 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.475 9.848 -0.336 1.00 0.00 H new ATOM 0 HG LEU A 27 5.779 7.232 -0.989 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.680 8.443 -2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.193 8.624 -2.976 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.749 9.958 -1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.563 8.180 0.426 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.636 9.692 0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.991 8.182 1.260 1.00 0.00 H new ATOM 351 N PRO A 28 2.571 6.678 -2.214 1.00 0.00 N ATOM 352 CA PRO A 28 2.393 5.459 -3.014 1.00 0.00 C ATOM 353 C PRO A 28 3.696 4.934 -3.619 1.00 0.00 C ATOM 354 O PRO A 28 3.936 5.070 -4.815 1.00 0.00 O ATOM 355 CB PRO A 28 1.421 5.882 -4.126 1.00 0.00 C ATOM 356 CG PRO A 28 0.844 7.182 -3.675 1.00 0.00 C ATOM 357 CD PRO A 28 1.902 7.830 -2.832 1.00 0.00 C ATOM 0 HA PRO A 28 2.027 4.639 -2.396 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.938 5.991 -5.079 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.641 5.135 -4.271 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.584 7.810 -4.527 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.070 7.026 -3.103 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.591 8.424 -3.432 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.472 8.498 -2.085 1.00 0.00 H new ATOM 365 N VAL A 29 4.525 4.326 -2.782 1.00 0.00 N ATOM 366 CA VAL A 29 5.793 3.767 -3.232 1.00 0.00 C ATOM 367 C VAL A 29 5.584 2.339 -3.714 1.00 0.00 C ATOM 368 O VAL A 29 6.125 1.929 -4.737 1.00 0.00 O ATOM 369 CB VAL A 29 6.853 3.769 -2.104 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.173 3.195 -2.597 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.056 5.170 -1.556 1.00 0.00 C ATOM 0 H VAL A 29 4.342 4.207 -1.786 1.00 0.00 H new ATOM 0 HA VAL A 29 6.158 4.393 -4.047 1.00 0.00 H new ATOM 0 HB VAL A 29 6.484 3.135 -1.298 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.901 3.208 -1.786 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.021 2.169 -2.932 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.544 3.797 -3.427 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.805 5.146 -0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.394 5.828 -2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.114 5.543 -1.153 1.00 0.00 H new