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 Set 1.1: A 18 SER OG : rot 180:sc= -0.0415 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= -0.385 USER MOD Set 2.1: A 11 ASN : amide:sc= 1.08 K(o=1.6,f=-3.5) USER MOD Set 2.2: A 12 THR OG1 : rot -22:sc= 0.543 USER MOD Single : A 1 CYS N :NH3+ 160:sc= 0.493 (180deg=0.175) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -149:sc= -0.927 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -115:sc= 0.579 (180deg=-2.13!) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.690 1.731 -3.144 1.00 0.00 N ATOM 2 CA CYS A 1 4.457 0.319 -3.415 1.00 0.00 C ATOM 3 C CYS A 1 3.616 0.153 -4.673 1.00 0.00 C ATOM 4 O CYS A 1 3.877 -0.718 -5.495 1.00 0.00 O ATOM 5 CB CYS A 1 3.760 -0.338 -2.221 1.00 0.00 C ATOM 6 SG CYS A 1 4.534 0.049 -0.614 1.00 0.00 S ATOM 0 H3 CYS A 1 4.954 1.854 -2.146 1.00 0.00 H new ATOM 0 HA CYS A 1 5.418 -0.170 -3.573 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.718 -0.018 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.758 -1.419 -2.362 1.00 0.00 H new ATOM 11 N GLY A 2 2.608 1.009 -4.819 1.00 0.00 N ATOM 12 CA GLY A 2 1.747 0.954 -5.989 1.00 0.00 C ATOM 13 C GLY A 2 0.677 -0.121 -5.902 1.00 0.00 C ATOM 14 O GLY A 2 -0.361 -0.018 -6.561 1.00 0.00 O ATOM 0 H GLY A 2 2.372 1.740 -4.148 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.267 1.923 -6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.359 0.776 -6.873 1.00 0.00 H new ATOM 18 N GLU A 3 0.940 -1.156 -5.112 1.00 0.00 N ATOM 19 CA GLU A 3 0.021 -2.282 -4.946 1.00 0.00 C ATOM 20 C GLU A 3 -1.348 -1.873 -4.416 1.00 0.00 C ATOM 21 O GLU A 3 -1.631 -0.698 -4.153 1.00 0.00 O ATOM 22 CB GLU A 3 0.616 -3.315 -3.992 1.00 0.00 C ATOM 23 CG GLU A 3 1.824 -4.038 -4.546 1.00 0.00 C ATOM 24 CD GLU A 3 1.454 -4.969 -5.682 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.008 -4.473 -6.738 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.575 -6.197 -5.500 1.00 0.00 O ATOM 0 H GLU A 3 1.798 -1.240 -4.566 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.118 -2.701 -5.942 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.897 -2.818 -3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.151 -4.048 -3.742 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.554 -3.309 -4.898 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.302 -4.609 -3.750 1.00 0.00 H new ATOM 33 N THR A 4 -2.180 -2.882 -4.245 1.00 0.00 N ATOM 34 CA THR A 4 -3.528 -2.719 -3.735 1.00 0.00 C ATOM 35 C THR A 4 -3.778 -3.698 -2.602 1.00 0.00 C ATOM 36 O THR A 4 -3.166 -4.766 -2.548 1.00 0.00 O ATOM 37 CB THR A 4 -4.584 -2.954 -4.831 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.263 -4.136 -5.576 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.676 -1.769 -5.776 1.00 0.00 C ATOM 0 H THR A 4 -1.936 -3.849 -4.459 1.00 0.00 H new ATOM 0 HA THR A 4 -3.617 -1.693 -3.378 1.00 0.00 H new ATOM 0 HB THR A 4 -5.550 -3.077 -4.341 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.940 -4.279 -6.270 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.430 -1.968 -6.537 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.953 -0.877 -5.215 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.710 -1.610 -6.256 1.00 0.00 H new ATOM 47 N CYS A 5 -4.676 -3.338 -1.710 1.00 0.00 N ATOM 48 CA CYS A 5 -5.009 -4.189 -0.584 1.00 0.00 C ATOM 49 C CYS A 5 -6.365 -4.843 -0.764 1.00 0.00 C ATOM 50 O CYS A 5 -7.322 -4.211 -1.202 1.00 0.00 O ATOM 51 CB CYS A 5 -4.968 -3.397 0.717 1.00 0.00 C ATOM 52 SG CYS A 5 -5.324 -1.622 0.530 1.00 0.00 S ATOM 0 H CYS A 5 -5.191 -2.458 -1.742 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.261 -4.981 -0.536 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.688 -3.828 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.982 -3.512 1.167 1.00 0.00 H new ATOM 57 N VAL A 6 -6.439 -6.115 -0.408 1.00 0.00 N ATOM 58 CA VAL A 6 -7.677 -6.870 -0.509 1.00 0.00 C ATOM 59 C VAL A 6 -8.527 -6.603 0.723 1.00 0.00 C ATOM 60 O VAL A 6 -8.750 -7.479 1.560 1.00 0.00 O ATOM 61 CB VAL A 6 -7.421 -8.385 -0.662 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.699 -9.114 -1.056 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.318 -8.646 -1.676 1.00 0.00 C ATOM 0 H VAL A 6 -5.650 -6.649 -0.044 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.203 -6.542 -1.405 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.094 -8.772 0.303 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.493 -10.180 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.456 -8.962 -0.287 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.063 -8.722 -2.006 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.155 -9.720 -1.768 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.610 -8.240 -2.644 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.397 -8.166 -1.344 1.00 0.00 H new ATOM 73 N GLY A 7 -8.957 -5.364 0.837 1.00 0.00 N ATOM 74 CA GLY A 7 -9.747 -4.946 1.970 1.00 0.00 C ATOM 75 C GLY A 7 -8.872 -4.608 3.154 1.00 0.00 C ATOM 76 O GLY A 7 -9.294 -4.707 4.303 1.00 0.00 O ATOM 0 H GLY A 7 -8.771 -4.629 0.155 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.346 -4.077 1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.443 -5.739 2.244 1.00 0.00 H new ATOM 80 N GLY A 8 -7.643 -4.194 2.863 1.00 0.00 N ATOM 81 CA GLY A 8 -6.720 -3.829 3.922 1.00 0.00 C ATOM 82 C GLY A 8 -5.454 -4.662 3.927 1.00 0.00 C ATOM 83 O GLY A 8 -4.479 -4.317 4.590 1.00 0.00 O ATOM 0 H GLY A 8 -7.271 -4.105 1.917 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.454 -2.777 3.816 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.221 -3.936 4.884 1.00 0.00 H new ATOM 87 N THR A 9 -5.471 -5.768 3.203 1.00 0.00 N ATOM 88 CA THR A 9 -4.322 -6.659 3.149 1.00 0.00 C ATOM 89 C THR A 9 -3.347 -6.304 2.029 1.00 0.00 C ATOM 90 O THR A 9 -3.683 -6.382 0.848 1.00 0.00 O ATOM 91 CB THR A 9 -4.784 -8.109 2.962 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.924 -8.140 2.094 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.129 -8.753 4.296 1.00 0.00 C ATOM 0 H THR A 9 -6.268 -6.072 2.644 1.00 0.00 H new ATOM 0 HA THR A 9 -3.798 -6.542 4.097 1.00 0.00 H new ATOM 0 HB THR A 9 -3.967 -8.676 2.516 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.501 -8.893 2.339 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.453 -9.780 4.131 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.250 -8.749 4.940 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.932 -8.192 4.774 1.00 0.00 H new ATOM 101 N CYS A 10 -2.131 -5.943 2.410 1.00 0.00 N ATOM 102 CA CYS A 10 -1.086 -5.609 1.448 1.00 0.00 C ATOM 103 C CYS A 10 -0.029 -6.706 1.432 1.00 0.00 C ATOM 104 O CYS A 10 0.430 -7.144 2.487 1.00 0.00 O ATOM 105 CB CYS A 10 -0.461 -4.254 1.790 1.00 0.00 C ATOM 106 SG CYS A 10 -1.566 -2.853 1.446 1.00 0.00 S ATOM 0 H CYS A 10 -1.840 -5.873 3.385 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.526 -5.536 0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.187 -4.243 2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.460 -4.131 1.220 1.00 0.00 H new ATOM 111 N ASN A 11 0.330 -7.171 0.238 1.00 0.00 N ATOM 112 CA ASN A 11 1.314 -8.243 0.103 1.00 0.00 C ATOM 113 C ASN A 11 2.723 -7.763 0.443 1.00 0.00 C ATOM 114 O ASN A 11 3.513 -8.508 1.018 1.00 0.00 O ATOM 115 CB ASN A 11 1.274 -8.870 -1.307 1.00 0.00 C ATOM 116 CG ASN A 11 1.768 -7.952 -2.422 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.931 -7.550 -2.450 1.00 0.00 O ATOM 118 ND2 ASN A 11 0.888 -7.632 -3.357 1.00 0.00 N ATOM 0 H ASN A 11 -0.043 -6.825 -0.646 1.00 0.00 H new ATOM 0 HA ASN A 11 1.045 -9.016 0.823 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.879 -9.777 -1.305 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.250 -9.171 -1.528 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.165 -7.033 -4.135 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.067 -7.984 -3.300 1.00 0.00 H new ATOM 125 N THR A 12 3.039 -6.530 0.072 1.00 0.00 N ATOM 126 CA THR A 12 4.357 -5.979 0.327 1.00 0.00 C ATOM 127 C THR A 12 4.491 -5.526 1.781 1.00 0.00 C ATOM 128 O THR A 12 3.804 -4.597 2.225 1.00 0.00 O ATOM 129 CB THR A 12 4.636 -4.793 -0.607 1.00 0.00 C ATOM 130 OG1 THR A 12 3.974 -4.996 -1.863 1.00 0.00 O ATOM 131 CG2 THR A 12 6.131 -4.628 -0.842 1.00 0.00 C ATOM 0 H THR A 12 2.400 -5.895 -0.406 1.00 0.00 H new ATOM 0 HA THR A 12 5.087 -6.766 0.136 1.00 0.00 H new ATOM 0 HB THR A 12 4.256 -3.888 -0.133 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.796 -5.952 -1.989 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.304 -3.782 -1.507 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.631 -4.450 0.110 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.530 -5.534 -1.298 1.00 0.00 H new ATOM 139 N PRO A 13 5.380 -6.178 2.544 1.00 0.00 N ATOM 140 CA PRO A 13 5.603 -5.847 3.948 1.00 0.00 C ATOM 141 C PRO A 13 6.083 -4.415 4.122 1.00 0.00 C ATOM 142 O PRO A 13 7.065 -3.991 3.507 1.00 0.00 O ATOM 143 CB PRO A 13 6.683 -6.838 4.399 1.00 0.00 C ATOM 144 CG PRO A 13 6.661 -7.930 3.386 1.00 0.00 C ATOM 145 CD PRO A 13 6.231 -7.291 2.096 1.00 0.00 C ATOM 0 HA PRO A 13 4.686 -5.920 4.533 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.662 -6.361 4.442 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.472 -7.223 5.397 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.645 -8.388 3.285 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.970 -8.720 3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.084 -6.938 1.516 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.682 -7.989 1.463 1.00 0.00 H new ATOM 153 N GLY A 14 5.372 -3.674 4.953 1.00 0.00 N ATOM 154 CA GLY A 14 5.715 -2.294 5.191 1.00 0.00 C ATOM 155 C GLY A 14 4.792 -1.355 4.457 1.00 0.00 C ATOM 156 O GLY A 14 4.757 -0.158 4.735 1.00 0.00 O ATOM 0 H GLY A 14 4.558 -4.008 5.470 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.670 -2.087 6.260 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.743 -2.115 4.875 1.00 0.00 H new ATOM 160 N CYS A 15 4.029 -1.905 3.529 1.00 0.00 N ATOM 161 CA CYS A 15 3.083 -1.103 2.771 1.00 0.00 C ATOM 162 C CYS A 15 1.746 -1.087 3.490 1.00 0.00 C ATOM 163 O CYS A 15 1.104 -2.123 3.651 1.00 0.00 O ATOM 164 CB CYS A 15 2.921 -1.636 1.343 1.00 0.00 C ATOM 165 SG CYS A 15 4.478 -1.709 0.397 1.00 0.00 S ATOM 0 H CYS A 15 4.044 -2.895 3.283 1.00 0.00 H new ATOM 0 HA CYS A 15 3.467 -0.085 2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.487 -2.635 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.212 -1.003 0.808 1.00 0.00 H new ATOM 170 N THR A 16 1.339 0.088 3.931 1.00 0.00 N ATOM 171 CA THR A 16 0.082 0.235 4.643 1.00 0.00 C ATOM 172 C THR A 16 -1.054 0.518 3.671 1.00 0.00 C ATOM 173 O THR A 16 -0.896 1.253 2.697 1.00 0.00 O ATOM 174 CB THR A 16 0.158 1.332 5.732 1.00 0.00 C ATOM 175 OG1 THR A 16 -1.100 1.452 6.405 1.00 0.00 O ATOM 176 CG2 THR A 16 0.558 2.677 5.146 1.00 0.00 C ATOM 0 H THR A 16 1.861 0.956 3.809 1.00 0.00 H new ATOM 0 HA THR A 16 -0.118 -0.709 5.149 1.00 0.00 H new ATOM 0 HB THR A 16 0.925 1.033 6.446 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.038 2.148 7.092 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.601 3.422 5.941 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.537 2.592 4.675 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.177 2.983 4.401 1.00 0.00 H new ATOM 184 N CYS A 17 -2.187 -0.100 3.933 1.00 0.00 N ATOM 185 CA CYS A 17 -3.351 0.045 3.085 1.00 0.00 C ATOM 186 C CYS A 17 -4.057 1.378 3.314 1.00 0.00 C ATOM 187 O CYS A 17 -4.413 1.731 4.439 1.00 0.00 O ATOM 188 CB CYS A 17 -4.305 -1.117 3.343 1.00 0.00 C ATOM 189 SG CYS A 17 -5.861 -1.037 2.395 1.00 0.00 S ATOM 0 H CYS A 17 -2.326 -0.714 4.736 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.025 0.031 2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.795 -2.050 3.104 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.542 -1.147 4.406 1.00 0.00 H new ATOM 194 N SER A 18 -4.255 2.110 2.229 1.00 0.00 N ATOM 195 CA SER A 18 -4.921 3.399 2.262 1.00 0.00 C ATOM 196 C SER A 18 -5.610 3.638 0.922 1.00 0.00 C ATOM 197 O SER A 18 -4.954 3.640 -0.117 1.00 0.00 O ATOM 198 CB SER A 18 -3.908 4.512 2.547 1.00 0.00 C ATOM 199 OG SER A 18 -3.192 4.253 3.744 1.00 0.00 O ATOM 0 H SER A 18 -3.956 1.824 1.297 1.00 0.00 H new ATOM 0 HA SER A 18 -5.665 3.404 3.058 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.211 4.597 1.713 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.426 5.468 2.628 1.00 0.00 H new ATOM 0 HG SER A 18 -2.550 4.976 3.904 1.00 0.00 H new ATOM 205 N TRP A 19 -6.932 3.812 0.952 1.00 0.00 N ATOM 206 CA TRP A 19 -7.718 4.028 -0.267 1.00 0.00 C ATOM 207 C TRP A 19 -7.512 2.857 -1.235 1.00 0.00 C ATOM 208 O TRP A 19 -7.329 3.043 -2.439 1.00 0.00 O ATOM 209 CB TRP A 19 -7.335 5.365 -0.921 1.00 0.00 C ATOM 210 CG TRP A 19 -8.284 5.811 -1.995 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.648 5.808 -1.936 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.937 6.321 -3.287 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.171 6.288 -3.113 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.141 6.608 -3.959 1.00 0.00 C ATOM 215 CE3 TRP A 19 -6.726 6.564 -3.941 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.167 7.125 -5.251 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -6.754 7.076 -5.225 1.00 0.00 C ATOM 218 CH2 TRP A 19 -7.967 7.353 -5.867 1.00 0.00 C ATOM 0 H TRP A 19 -7.484 3.808 1.810 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.776 4.075 -0.008 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.286 6.134 -0.150 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.335 5.277 -1.347 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -10.231 5.477 -1.089 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -11.164 6.390 -3.323 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -5.786 6.356 -3.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.101 7.339 -5.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.825 7.265 -5.741 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -7.955 7.755 -6.869 1.00 0.00 H new ATOM 229 N ASP A 20 -7.533 1.649 -0.670 1.00 0.00 N ATOM 230 CA ASP A 20 -7.349 0.401 -1.419 1.00 0.00 C ATOM 231 C ASP A 20 -5.996 0.346 -2.129 1.00 0.00 C ATOM 232 O ASP A 20 -5.771 -0.485 -3.012 1.00 0.00 O ATOM 233 CB ASP A 20 -8.494 0.179 -2.413 1.00 0.00 C ATOM 234 CG ASP A 20 -9.784 -0.211 -1.716 1.00 0.00 C ATOM 235 OD1 ASP A 20 -9.782 -1.233 -0.994 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.794 0.506 -1.882 1.00 0.00 O ATOM 0 H ASP A 20 -7.679 1.506 0.329 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.364 -0.409 -0.690 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.655 1.090 -2.990 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.214 -0.601 -3.120 1.00 0.00 H new ATOM 241 N LYS A 21 -5.079 1.210 -1.714 1.00 0.00 N ATOM 242 CA LYS A 21 -3.741 1.245 -2.278 1.00 0.00 C ATOM 243 C LYS A 21 -2.728 1.119 -1.157 1.00 0.00 C ATOM 244 O LYS A 21 -2.924 1.659 -0.074 1.00 0.00 O ATOM 245 CB LYS A 21 -3.489 2.547 -3.041 1.00 0.00 C ATOM 246 CG LYS A 21 -4.493 2.828 -4.151 1.00 0.00 C ATOM 247 CD LYS A 21 -4.396 1.802 -5.268 1.00 0.00 C ATOM 248 CE LYS A 21 -3.033 1.837 -5.942 1.00 0.00 C ATOM 249 NZ LYS A 21 -2.876 0.746 -6.940 1.00 0.00 N ATOM 0 H LYS A 21 -5.242 1.901 -0.982 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.643 0.416 -2.979 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.504 3.377 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.488 2.514 -3.472 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.502 2.823 -3.739 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.319 3.825 -4.556 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.578 0.806 -4.865 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.174 1.993 -6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.896 2.800 -6.434 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.253 1.752 -5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.130 0.093 -6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.773 0.228 -7.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.615 1.153 -7.861 1.00 0.00 H new ATOM 263 N CYS A 22 -1.651 0.411 -1.406 1.00 0.00 N ATOM 264 CA CYS A 22 -0.632 0.239 -0.387 1.00 0.00 C ATOM 265 C CYS A 22 0.420 1.335 -0.500 1.00 0.00 C ATOM 266 O CYS A 22 1.104 1.460 -1.520 1.00 0.00 O ATOM 267 CB CYS A 22 -0.004 -1.148 -0.488 1.00 0.00 C ATOM 268 SG CYS A 22 -1.234 -2.486 -0.521 1.00 0.00 S ATOM 0 H CYS A 22 -1.455 -0.052 -2.294 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.098 0.322 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.605 -1.200 -1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.666 -1.299 0.358 1.00 0.00 H new ATOM 273 N THR A 23 0.530 2.136 0.547 1.00 0.00 N ATOM 274 CA THR A 23 1.474 3.232 0.581 1.00 0.00 C ATOM 275 C THR A 23 2.720 2.873 1.384 1.00 0.00 C ATOM 276 O THR A 23 2.705 1.972 2.227 1.00 0.00 O ATOM 277 CB THR A 23 0.833 4.507 1.164 1.00 0.00 C ATOM 278 OG1 THR A 23 0.242 4.223 2.437 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.226 5.062 0.223 1.00 0.00 C ATOM 0 H THR A 23 -0.032 2.042 1.393 1.00 0.00 H new ATOM 0 HA THR A 23 1.768 3.426 -0.450 1.00 0.00 H new ATOM 0 HB THR A 23 1.617 5.254 1.286 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.161 5.039 2.800 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.663 5.961 0.657 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.231 5.307 -0.735 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.006 4.316 0.072 1.00 0.00 H new ATOM 287 N ARG A 24 3.789 3.597 1.113 1.00 0.00 N ATOM 288 CA ARG A 24 5.059 3.409 1.783 1.00 0.00 C ATOM 289 C ARG A 24 5.518 4.746 2.343 1.00 0.00 C ATOM 290 O ARG A 24 5.671 5.708 1.595 1.00 0.00 O ATOM 291 CB ARG A 24 6.096 2.869 0.791 1.00 0.00 C ATOM 292 CG ARG A 24 7.508 2.770 1.350 1.00 0.00 C ATOM 293 CD ARG A 24 7.649 1.628 2.344 1.00 0.00 C ATOM 294 NE ARG A 24 7.336 0.334 1.736 1.00 0.00 N ATOM 295 CZ ARG A 24 7.587 -0.839 2.312 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.205 -0.891 3.487 1.00 0.00 N ATOM 297 NH2 ARG A 24 7.228 -1.965 1.708 1.00 0.00 N ATOM 0 H ARG A 24 3.799 4.340 0.414 1.00 0.00 H new ATOM 0 HA ARG A 24 4.948 2.690 2.595 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.781 1.881 0.456 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.110 3.514 -0.088 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.213 2.627 0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.772 3.709 1.837 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.667 1.609 2.734 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.986 1.801 3.192 1.00 0.00 H new ATOM 0 HE ARG A 24 6.899 0.331 0.814 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.490 -0.029 3.952 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.395 -1.793 3.924 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.760 -1.931 0.802 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.420 -2.864 2.149 1.00 0.00 H new ATOM 311 N ASN A 25 5.721 4.796 3.653 1.00 0.00 N ATOM 312 CA ASN A 25 6.162 6.015 4.336 1.00 0.00 C ATOM 313 C ASN A 25 5.218 7.194 4.083 1.00 0.00 C ATOM 314 O ASN A 25 5.632 8.349 4.129 1.00 0.00 O ATOM 315 CB ASN A 25 7.590 6.388 3.914 1.00 0.00 C ATOM 316 CG ASN A 25 8.633 5.430 4.462 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.581 4.225 4.217 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.592 5.962 5.206 1.00 0.00 N ATOM 0 H ASN A 25 5.586 3.998 4.274 1.00 0.00 H new ATOM 0 HA ASN A 25 6.147 5.802 5.405 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.651 6.401 2.826 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.814 7.398 4.258 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.322 5.368 5.598 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.600 6.966 5.386 1.00 0.00 H new ATOM 325 N GLY A 26 3.944 6.896 3.848 1.00 0.00 N ATOM 326 CA GLY A 26 2.962 7.943 3.626 1.00 0.00 C ATOM 327 C GLY A 26 2.758 8.317 2.164 1.00 0.00 C ATOM 328 O GLY A 26 1.998 9.235 1.865 1.00 0.00 O ATOM 0 H GLY A 26 3.573 5.947 3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.007 7.622 4.043 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.267 8.833 4.176 1.00 0.00 H new ATOM 332 N LEU A 27 3.408 7.612 1.245 1.00 0.00 N ATOM 333 CA LEU A 27 3.245 7.909 -0.176 1.00 0.00 C ATOM 334 C LEU A 27 3.171 6.618 -0.987 1.00 0.00 C ATOM 335 O LEU A 27 3.803 5.626 -0.639 1.00 0.00 O ATOM 336 CB LEU A 27 4.358 8.837 -0.706 1.00 0.00 C ATOM 337 CG LEU A 27 5.805 8.376 -0.496 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.709 9.005 -1.544 1.00 0.00 C ATOM 339 CD2 LEU A 27 6.296 8.749 0.895 1.00 0.00 C ATOM 0 H LEU A 27 4.044 6.842 1.452 1.00 0.00 H new ATOM 0 HA LEU A 27 2.304 8.446 -0.294 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.200 8.980 -1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.241 9.812 -0.233 1.00 0.00 H new ATOM 0 HG LEU A 27 5.835 7.291 -0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.735 8.672 -1.387 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.378 8.704 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.663 10.091 -1.460 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.325 8.412 1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.251 9.831 1.019 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.664 8.272 1.644 1.00 0.00 H new ATOM 351 N PRO A 28 2.356 6.603 -2.056 1.00 0.00 N ATOM 352 CA PRO A 28 2.151 5.419 -2.910 1.00 0.00 C ATOM 353 C PRO A 28 3.400 4.969 -3.669 1.00 0.00 C ATOM 354 O PRO A 28 3.478 5.095 -4.888 1.00 0.00 O ATOM 355 CB PRO A 28 1.057 5.857 -3.893 1.00 0.00 C ATOM 356 CG PRO A 28 0.436 7.064 -3.278 1.00 0.00 C ATOM 357 CD PRO A 28 1.530 7.735 -2.502 1.00 0.00 C ATOM 0 HA PRO A 28 1.886 4.554 -2.302 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.477 6.087 -4.872 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.320 5.067 -4.039 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.034 7.729 -4.042 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.393 6.788 -2.627 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.097 8.430 -3.121 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.137 8.305 -1.660 1.00 0.00 H new ATOM 365 N VAL A 29 4.361 4.430 -2.938 1.00 0.00 N ATOM 366 CA VAL A 29 5.602 3.941 -3.529 1.00 0.00 C ATOM 367 C VAL A 29 5.445 2.481 -3.941 1.00 0.00 C ATOM 368 O VAL A 29 5.992 2.045 -4.950 1.00 0.00 O ATOM 369 CB VAL A 29 6.789 4.063 -2.547 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.084 3.591 -3.192 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.934 5.492 -2.055 1.00 0.00 C ATOM 0 H VAL A 29 4.307 4.318 -1.926 1.00 0.00 H new ATOM 0 HA VAL A 29 5.812 4.557 -4.403 1.00 0.00 H new ATOM 0 HB VAL A 29 6.581 3.420 -1.691 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.902 3.688 -2.478 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.983 2.547 -3.489 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.295 4.199 -4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.775 5.556 -1.365 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.110 6.153 -2.904 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.021 5.795 -1.543 1.00 0.00 H new