USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 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 16 THR OG1 : rot 180:sc= 0.0555 USER MOD Set 1.2: A 18 SER OG : rot 180:sc= -0.0381 USER MOD Set 1.3: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 154:sc= 0.218 (180deg=0.067) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -168:sc= -0.66 USER MOD Single : A 11 ASN : amide:sc= 1.68 K(o=1.7,f=-6.7!) USER MOD Single : A 12 THR OG1 : rot -130:sc= -2.11! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.734 1.765 -3.066 1.00 0.00 N ATOM 2 CA CYS A 1 4.494 0.344 -3.271 1.00 0.00 C ATOM 3 C CYS A 1 3.735 0.103 -4.568 1.00 0.00 C ATOM 4 O CYS A 1 4.034 -0.829 -5.304 1.00 0.00 O ATOM 5 CB CYS A 1 3.719 -0.242 -2.093 1.00 0.00 C ATOM 6 SG CYS A 1 4.534 -0.003 -0.482 1.00 0.00 S ATOM 0 H3 CYS A 1 4.834 1.957 -2.049 1.00 0.00 H new ATOM 0 HA CYS A 1 5.461 -0.155 -3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.729 0.213 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.574 -1.309 -2.261 1.00 0.00 H new ATOM 11 N GLY A 2 2.745 0.950 -4.836 1.00 0.00 N ATOM 12 CA GLY A 2 1.949 0.809 -6.045 1.00 0.00 C ATOM 13 C GLY A 2 0.872 -0.253 -5.912 1.00 0.00 C ATOM 14 O GLY A 2 -0.218 -0.112 -6.467 1.00 0.00 O ATOM 0 H GLY A 2 2.479 1.732 -4.238 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.484 1.766 -6.283 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.603 0.556 -6.879 1.00 0.00 H new ATOM 18 N GLU A 3 1.195 -1.316 -5.179 1.00 0.00 N ATOM 19 CA GLU A 3 0.287 -2.432 -4.952 1.00 0.00 C ATOM 20 C GLU A 3 -1.019 -1.980 -4.308 1.00 0.00 C ATOM 21 O GLU A 3 -1.168 -0.834 -3.871 1.00 0.00 O ATOM 22 CB GLU A 3 0.949 -3.469 -4.046 1.00 0.00 C ATOM 23 CG GLU A 3 2.357 -3.846 -4.474 1.00 0.00 C ATOM 24 CD GLU A 3 2.373 -4.754 -5.685 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.904 -5.904 -5.566 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.853 -4.319 -6.749 1.00 0.00 O ATOM 0 H GLU A 3 2.101 -1.426 -4.724 1.00 0.00 H new ATOM 0 HA GLU A 3 0.060 -2.867 -5.925 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.980 -3.081 -3.028 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.332 -4.367 -4.026 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.920 -2.940 -4.696 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.864 -4.341 -3.646 1.00 0.00 H new ATOM 33 N THR A 4 -1.951 -2.902 -4.233 1.00 0.00 N ATOM 34 CA THR A 4 -3.249 -2.643 -3.639 1.00 0.00 C ATOM 35 C THR A 4 -3.569 -3.669 -2.564 1.00 0.00 C ATOM 36 O THR A 4 -3.067 -4.793 -2.593 1.00 0.00 O ATOM 37 CB THR A 4 -4.363 -2.650 -4.703 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.148 -3.726 -5.628 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.408 -1.329 -5.457 1.00 0.00 C ATOM 0 H THR A 4 -1.834 -3.854 -4.581 1.00 0.00 H new ATOM 0 HA THR A 4 -3.204 -1.653 -3.186 1.00 0.00 H new ATOM 0 HB THR A 4 -5.317 -2.789 -4.195 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.860 -3.726 -6.301 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.203 -1.362 -6.202 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.600 -0.516 -4.756 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.453 -1.161 -5.954 1.00 0.00 H new ATOM 47 N CYS A 5 -4.403 -3.277 -1.621 1.00 0.00 N ATOM 48 CA CYS A 5 -4.799 -4.158 -0.538 1.00 0.00 C ATOM 49 C CYS A 5 -6.163 -4.761 -0.795 1.00 0.00 C ATOM 50 O CYS A 5 -7.061 -4.095 -1.289 1.00 0.00 O ATOM 51 CB CYS A 5 -4.787 -3.420 0.802 1.00 0.00 C ATOM 52 SG CYS A 5 -5.077 -1.625 0.690 1.00 0.00 S ATOM 0 H CYS A 5 -4.822 -2.348 -1.583 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.071 -4.968 -0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.548 -3.857 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.824 -3.589 1.285 1.00 0.00 H new ATOM 57 N VAL A 6 -6.311 -6.028 -0.442 1.00 0.00 N ATOM 58 CA VAL A 6 -7.571 -6.728 -0.617 1.00 0.00 C ATOM 59 C VAL A 6 -8.506 -6.365 0.525 1.00 0.00 C ATOM 60 O VAL A 6 -8.841 -7.192 1.376 1.00 0.00 O ATOM 61 CB VAL A 6 -7.379 -8.259 -0.679 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.652 -8.948 -1.151 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.206 -8.618 -1.581 1.00 0.00 C ATOM 0 H VAL A 6 -5.569 -6.594 -0.030 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.002 -6.418 -1.569 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.157 -8.613 0.328 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.491 -10.025 -1.186 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.464 -8.725 -0.459 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.913 -8.588 -2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.088 -9.701 -1.611 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.394 -8.246 -2.588 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.295 -8.164 -1.191 1.00 0.00 H new ATOM 73 N GLY A 7 -8.885 -5.104 0.549 1.00 0.00 N ATOM 74 CA GLY A 7 -9.747 -4.598 1.590 1.00 0.00 C ATOM 75 C GLY A 7 -8.982 -4.335 2.866 1.00 0.00 C ATOM 76 O GLY A 7 -9.555 -4.331 3.956 1.00 0.00 O ATOM 0 H GLY A 7 -8.607 -4.410 -0.145 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.223 -3.677 1.254 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.544 -5.316 1.784 1.00 0.00 H new ATOM 80 N GLY A 8 -7.681 -4.100 2.735 1.00 0.00 N ATOM 81 CA GLY A 8 -6.868 -3.820 3.903 1.00 0.00 C ATOM 82 C GLY A 8 -5.597 -4.643 3.973 1.00 0.00 C ATOM 83 O GLY A 8 -4.659 -4.289 4.686 1.00 0.00 O ATOM 0 H GLY A 8 -7.178 -4.098 1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.606 -2.762 3.907 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.460 -4.005 4.799 1.00 0.00 H new ATOM 87 N THR A 9 -5.567 -5.747 3.252 1.00 0.00 N ATOM 88 CA THR A 9 -4.409 -6.628 3.260 1.00 0.00 C ATOM 89 C THR A 9 -3.400 -6.282 2.169 1.00 0.00 C ATOM 90 O THR A 9 -3.702 -6.374 0.981 1.00 0.00 O ATOM 91 CB THR A 9 -4.847 -8.088 3.085 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.005 -8.143 2.241 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.151 -8.734 4.427 1.00 0.00 C ATOM 0 H THR A 9 -6.331 -6.058 2.652 1.00 0.00 H new ATOM 0 HA THR A 9 -3.923 -6.490 4.226 1.00 0.00 H new ATOM 0 HB THR A 9 -4.029 -8.641 2.623 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.396 -9.041 2.281 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.459 -9.768 4.272 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.259 -8.711 5.052 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.954 -8.187 4.921 1.00 0.00 H new ATOM 101 N CYS A 10 -2.197 -5.909 2.580 1.00 0.00 N ATOM 102 CA CYS A 10 -1.137 -5.572 1.639 1.00 0.00 C ATOM 103 C CYS A 10 -0.157 -6.727 1.497 1.00 0.00 C ATOM 104 O CYS A 10 0.301 -7.290 2.491 1.00 0.00 O ATOM 105 CB CYS A 10 -0.410 -4.299 2.078 1.00 0.00 C ATOM 106 SG CYS A 10 -1.411 -2.799 1.856 1.00 0.00 S ATOM 0 H CYS A 10 -1.929 -5.832 3.561 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.591 -5.388 0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.130 -4.390 3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.514 -4.200 1.509 1.00 0.00 H new ATOM 111 N ASN A 11 0.147 -7.076 0.255 1.00 0.00 N ATOM 112 CA ASN A 11 1.064 -8.168 -0.042 1.00 0.00 C ATOM 113 C ASN A 11 2.509 -7.775 0.251 1.00 0.00 C ATOM 114 O ASN A 11 3.274 -8.569 0.799 1.00 0.00 O ATOM 115 CB ASN A 11 0.912 -8.613 -1.505 1.00 0.00 C ATOM 116 CG ASN A 11 1.015 -7.466 -2.499 1.00 0.00 C ATOM 117 OD1 ASN A 11 0.322 -6.455 -2.370 1.00 0.00 O ATOM 118 ND2 ASN A 11 1.866 -7.621 -3.501 1.00 0.00 N ATOM 0 H ASN A 11 -0.232 -6.613 -0.571 1.00 0.00 H new ATOM 0 HA ASN A 11 0.809 -9.006 0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.680 -9.352 -1.734 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.052 -9.106 -1.629 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.966 -6.888 -4.203 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.421 -8.474 -3.571 1.00 0.00 H new ATOM 125 N THR A 12 2.883 -6.558 -0.118 1.00 0.00 N ATOM 126 CA THR A 12 4.237 -6.079 0.108 1.00 0.00 C ATOM 127 C THR A 12 4.438 -5.669 1.569 1.00 0.00 C ATOM 128 O THR A 12 3.798 -4.731 2.068 1.00 0.00 O ATOM 129 CB THR A 12 4.552 -4.890 -0.814 1.00 0.00 C ATOM 130 OG1 THR A 12 3.991 -5.131 -2.108 1.00 0.00 O ATOM 131 CG2 THR A 12 6.054 -4.680 -0.939 1.00 0.00 C ATOM 0 H THR A 12 2.267 -5.885 -0.575 1.00 0.00 H new ATOM 0 HA THR A 12 4.920 -6.897 -0.121 1.00 0.00 H new ATOM 0 HB THR A 12 4.115 -3.990 -0.381 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.674 -4.978 -2.794 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.249 -3.833 -1.597 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.477 -4.480 0.046 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.513 -5.576 -1.356 1.00 0.00 H new ATOM 139 N PRO A 13 5.333 -6.372 2.278 1.00 0.00 N ATOM 140 CA PRO A 13 5.620 -6.092 3.683 1.00 0.00 C ATOM 141 C PRO A 13 6.142 -4.681 3.889 1.00 0.00 C ATOM 142 O PRO A 13 7.118 -4.261 3.260 1.00 0.00 O ATOM 143 CB PRO A 13 6.690 -7.124 4.058 1.00 0.00 C ATOM 144 CG PRO A 13 6.588 -8.187 3.019 1.00 0.00 C ATOM 145 CD PRO A 13 6.127 -7.500 1.767 1.00 0.00 C ATOM 0 HA PRO A 13 4.724 -6.160 4.299 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.684 -6.676 4.067 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.514 -7.529 5.055 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.550 -8.675 2.864 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.883 -8.961 3.321 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.967 -7.160 1.161 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.530 -8.162 1.140 1.00 0.00 H new ATOM 153 N GLY A 14 5.477 -3.952 4.769 1.00 0.00 N ATOM 154 CA GLY A 14 5.864 -2.592 5.049 1.00 0.00 C ATOM 155 C GLY A 14 4.956 -1.598 4.369 1.00 0.00 C ATOM 156 O GLY A 14 5.054 -0.395 4.606 1.00 0.00 O ATOM 0 H GLY A 14 4.670 -4.283 5.297 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.845 -2.423 6.126 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.890 -2.431 4.719 1.00 0.00 H new ATOM 160 N CYS A 15 4.067 -2.098 3.527 1.00 0.00 N ATOM 161 CA CYS A 15 3.136 -1.233 2.826 1.00 0.00 C ATOM 162 C CYS A 15 1.829 -1.118 3.592 1.00 0.00 C ATOM 163 O CYS A 15 1.181 -2.118 3.906 1.00 0.00 O ATOM 164 CB CYS A 15 2.892 -1.732 1.400 1.00 0.00 C ATOM 165 SG CYS A 15 4.412 -1.827 0.399 1.00 0.00 S ATOM 0 H CYS A 15 3.971 -3.091 3.314 1.00 0.00 H new ATOM 0 HA CYS A 15 3.580 -0.240 2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.431 -2.719 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.182 -1.069 0.907 1.00 0.00 H new ATOM 170 N THR A 16 1.467 0.110 3.895 1.00 0.00 N ATOM 171 CA THR A 16 0.254 0.410 4.629 1.00 0.00 C ATOM 172 C THR A 16 -0.922 0.604 3.686 1.00 0.00 C ATOM 173 O THR A 16 -0.811 1.280 2.664 1.00 0.00 O ATOM 174 CB THR A 16 0.442 1.671 5.489 1.00 0.00 C ATOM 175 OG1 THR A 16 1.155 2.669 4.742 1.00 0.00 O ATOM 176 CG2 THR A 16 1.201 1.348 6.768 1.00 0.00 C ATOM 0 H THR A 16 2.009 0.935 3.638 1.00 0.00 H new ATOM 0 HA THR A 16 0.041 -0.438 5.279 1.00 0.00 H new ATOM 0 HB THR A 16 -0.543 2.052 5.759 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.271 3.470 5.294 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.321 2.256 7.359 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.644 0.610 7.345 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.183 0.946 6.517 1.00 0.00 H new ATOM 184 N CYS A 17 -2.040 -0.004 4.029 1.00 0.00 N ATOM 185 CA CYS A 17 -3.235 0.086 3.215 1.00 0.00 C ATOM 186 C CYS A 17 -3.948 1.420 3.418 1.00 0.00 C ATOM 187 O CYS A 17 -4.234 1.827 4.546 1.00 0.00 O ATOM 188 CB CYS A 17 -4.165 -1.078 3.541 1.00 0.00 C ATOM 189 SG CYS A 17 -5.697 -1.109 2.552 1.00 0.00 S ATOM 0 H CYS A 17 -2.146 -0.569 4.872 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.944 0.030 2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.627 -2.013 3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.429 -1.033 4.598 1.00 0.00 H new ATOM 194 N SER A 18 -4.224 2.093 2.314 1.00 0.00 N ATOM 195 CA SER A 18 -4.900 3.377 2.320 1.00 0.00 C ATOM 196 C SER A 18 -5.688 3.537 1.023 1.00 0.00 C ATOM 197 O SER A 18 -5.117 3.467 -0.067 1.00 0.00 O ATOM 198 CB SER A 18 -3.881 4.512 2.464 1.00 0.00 C ATOM 199 OG SER A 18 -3.057 4.317 3.601 1.00 0.00 O ATOM 0 H SER A 18 -3.983 1.760 1.381 1.00 0.00 H new ATOM 0 HA SER A 18 -5.585 3.421 3.167 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.263 4.566 1.568 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.403 5.465 2.549 1.00 0.00 H new ATOM 0 HG SER A 18 -2.414 5.054 3.670 1.00 0.00 H new ATOM 205 N TRP A 19 -6.998 3.732 1.147 1.00 0.00 N ATOM 206 CA TRP A 19 -7.880 3.883 -0.012 1.00 0.00 C ATOM 207 C TRP A 19 -7.752 2.668 -0.937 1.00 0.00 C ATOM 208 O TRP A 19 -7.681 2.803 -2.160 1.00 0.00 O ATOM 209 CB TRP A 19 -7.567 5.181 -0.769 1.00 0.00 C ATOM 210 CG TRP A 19 -8.701 5.662 -1.628 1.00 0.00 C ATOM 211 CD1 TRP A 19 -8.675 5.885 -2.975 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.026 5.990 -1.192 1.00 0.00 C ATOM 213 NE1 TRP A 19 -9.904 6.323 -3.404 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.750 6.397 -2.328 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.674 5.976 0.048 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -12.086 6.786 -2.262 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.999 6.362 0.113 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.692 6.763 -1.036 1.00 0.00 C ATOM 0 H TRP A 19 -7.478 3.790 2.045 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.910 3.941 0.341 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.311 5.959 -0.050 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.689 5.024 -1.395 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.814 5.738 -3.610 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.148 6.555 -4.367 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.147 5.669 0.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -12.624 7.094 -3.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.509 6.354 1.065 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.727 7.060 -0.952 1.00 0.00 H new ATOM 229 N ASP A 20 -7.715 1.491 -0.312 1.00 0.00 N ATOM 230 CA ASP A 20 -7.595 0.197 -1.002 1.00 0.00 C ATOM 231 C ASP A 20 -6.303 0.094 -1.822 1.00 0.00 C ATOM 232 O ASP A 20 -6.181 -0.734 -2.721 1.00 0.00 O ATOM 233 CB ASP A 20 -8.821 -0.064 -1.883 1.00 0.00 C ATOM 234 CG ASP A 20 -9.158 -1.541 -1.974 1.00 0.00 C ATOM 235 OD1 ASP A 20 -9.325 -2.177 -0.905 1.00 0.00 O ATOM 236 OD2 ASP A 20 -9.280 -2.059 -3.103 1.00 0.00 O ATOM 0 H ASP A 20 -7.768 1.403 0.703 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.548 -0.574 -0.233 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.677 0.478 -1.481 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.637 0.327 -2.884 1.00 0.00 H new ATOM 241 N LYS A 21 -5.318 0.916 -1.477 1.00 0.00 N ATOM 242 CA LYS A 21 -4.024 0.899 -2.149 1.00 0.00 C ATOM 243 C LYS A 21 -2.931 0.898 -1.097 1.00 0.00 C ATOM 244 O LYS A 21 -3.104 1.469 -0.028 1.00 0.00 O ATOM 245 CB LYS A 21 -3.862 2.112 -3.061 1.00 0.00 C ATOM 246 CG LYS A 21 -4.952 2.236 -4.115 1.00 0.00 C ATOM 247 CD LYS A 21 -4.946 3.609 -4.765 1.00 0.00 C ATOM 248 CE LYS A 21 -5.259 4.699 -3.753 1.00 0.00 C ATOM 249 NZ LYS A 21 -5.309 6.044 -4.382 1.00 0.00 N ATOM 0 H LYS A 21 -5.392 1.607 -0.730 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.957 0.004 -2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.855 3.015 -2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.894 2.055 -3.558 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.810 1.471 -4.878 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.924 2.053 -3.657 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.971 3.797 -5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.680 3.636 -5.571 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.215 4.486 -3.275 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.502 4.693 -2.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.525 6.758 -3.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.389 6.259 -4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.048 6.058 -5.113 1.00 0.00 H new ATOM 263 N CYS A 22 -1.822 0.249 -1.371 1.00 0.00 N ATOM 264 CA CYS A 22 -0.752 0.191 -0.391 1.00 0.00 C ATOM 265 C CYS A 22 0.300 1.265 -0.624 1.00 0.00 C ATOM 266 O CYS A 22 0.905 1.359 -1.695 1.00 0.00 O ATOM 267 CB CYS A 22 -0.127 -1.199 -0.363 1.00 0.00 C ATOM 268 SG CYS A 22 -1.353 -2.524 -0.153 1.00 0.00 S ATOM 0 H CYS A 22 -1.635 -0.239 -2.247 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.192 0.391 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.422 -1.363 -1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.597 -1.249 0.450 1.00 0.00 H new ATOM 273 N THR A 23 0.513 2.065 0.406 1.00 0.00 N ATOM 274 CA THR A 23 1.482 3.138 0.381 1.00 0.00 C ATOM 275 C THR A 23 2.610 2.832 1.348 1.00 0.00 C ATOM 276 O THR A 23 2.577 1.832 2.063 1.00 0.00 O ATOM 277 CB THR A 23 0.832 4.480 0.775 1.00 0.00 C ATOM 278 OG1 THR A 23 0.187 4.352 2.049 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.180 4.925 -0.271 1.00 0.00 C ATOM 0 H THR A 23 0.011 1.984 1.290 1.00 0.00 H new ATOM 0 HA THR A 23 1.870 3.220 -0.634 1.00 0.00 H new ATOM 0 HB THR A 23 1.616 5.234 0.836 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.223 5.207 2.296 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.623 5.874 0.032 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.320 5.048 -1.232 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.963 4.172 -0.363 1.00 0.00 H new ATOM 287 N ARG A 24 3.596 3.698 1.373 1.00 0.00 N ATOM 288 CA ARG A 24 4.728 3.541 2.260 1.00 0.00 C ATOM 289 C ARG A 24 5.267 4.913 2.618 1.00 0.00 C ATOM 290 O ARG A 24 5.526 5.728 1.733 1.00 0.00 O ATOM 291 CB ARG A 24 5.806 2.682 1.604 1.00 0.00 C ATOM 292 CG ARG A 24 6.879 2.216 2.569 1.00 0.00 C ATOM 293 CD ARG A 24 7.427 0.862 2.161 1.00 0.00 C ATOM 294 NE ARG A 24 8.374 0.334 3.138 1.00 0.00 N ATOM 295 CZ ARG A 24 8.745 -0.944 3.192 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.215 -1.822 2.345 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.632 -1.346 4.096 1.00 0.00 N ATOM 0 H ARG A 24 3.638 4.528 0.782 1.00 0.00 H new ATOM 0 HA ARG A 24 4.413 3.033 3.171 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.337 1.811 1.147 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.274 3.251 0.800 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.688 2.946 2.599 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.466 2.157 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.602 0.159 2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.917 0.947 1.191 1.00 0.00 H new ATOM 0 HE ARG A 24 8.774 0.980 3.818 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.527 -1.516 1.657 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.497 -2.802 2.383 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.032 -0.675 4.752 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.913 -2.326 4.134 1.00 0.00 H new ATOM 311 N ASN A 25 5.394 5.167 3.918 1.00 0.00 N ATOM 312 CA ASN A 25 5.873 6.455 4.423 1.00 0.00 C ATOM 313 C ASN A 25 4.953 7.586 3.966 1.00 0.00 C ATOM 314 O ASN A 25 5.384 8.723 3.799 1.00 0.00 O ATOM 315 CB ASN A 25 7.315 6.729 3.973 1.00 0.00 C ATOM 316 CG ASN A 25 8.325 5.808 4.634 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.256 4.585 4.502 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.276 6.390 5.350 1.00 0.00 N ATOM 0 H ASN A 25 5.170 4.492 4.649 1.00 0.00 H new ATOM 0 HA ASN A 25 5.861 6.410 5.512 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.381 6.615 2.891 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.571 7.764 4.201 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.984 5.822 5.815 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.300 7.406 5.436 1.00 0.00 H new ATOM 325 N GLY A 26 3.679 7.252 3.776 1.00 0.00 N ATOM 326 CA GLY A 26 2.694 8.229 3.344 1.00 0.00 C ATOM 327 C GLY A 26 2.795 8.558 1.864 1.00 0.00 C ATOM 328 O GLY A 26 2.243 9.558 1.408 1.00 0.00 O ATOM 0 H GLY A 26 3.309 6.312 3.915 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.695 7.849 3.559 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.819 9.144 3.923 1.00 0.00 H new ATOM 332 N LEU A 27 3.489 7.713 1.110 1.00 0.00 N ATOM 333 CA LEU A 27 3.652 7.920 -0.326 1.00 0.00 C ATOM 334 C LEU A 27 3.345 6.634 -1.086 1.00 0.00 C ATOM 335 O LEU A 27 3.684 5.541 -0.629 1.00 0.00 O ATOM 336 CB LEU A 27 5.081 8.381 -0.666 1.00 0.00 C ATOM 337 CG LEU A 27 5.377 9.880 -0.500 1.00 0.00 C ATOM 338 CD1 LEU A 27 4.285 10.723 -1.141 1.00 0.00 C ATOM 339 CD2 LEU A 27 5.558 10.249 0.965 1.00 0.00 C ATOM 0 H LEU A 27 3.949 6.876 1.469 1.00 0.00 H new ATOM 0 HA LEU A 27 2.952 8.700 -0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.777 7.825 -0.038 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.292 8.104 -1.699 1.00 0.00 H new ATOM 0 HG LEU A 27 6.315 10.092 -1.014 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.517 11.780 -1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.226 10.494 -2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.329 10.500 -0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.766 11.316 1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.647 10.013 1.515 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.391 9.683 1.383 1.00 0.00 H new ATOM 351 N PRO A 28 2.697 6.738 -2.256 1.00 0.00 N ATOM 352 CA PRO A 28 2.354 5.574 -3.079 1.00 0.00 C ATOM 353 C PRO A 28 3.577 4.998 -3.790 1.00 0.00 C ATOM 354 O PRO A 28 3.681 5.030 -5.013 1.00 0.00 O ATOM 355 CB PRO A 28 1.346 6.133 -4.082 1.00 0.00 C ATOM 356 CG PRO A 28 1.701 7.576 -4.211 1.00 0.00 C ATOM 357 CD PRO A 28 2.250 8.001 -2.874 1.00 0.00 C ATOM 0 HA PRO A 28 1.958 4.748 -2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.416 5.621 -5.041 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.323 6.007 -3.727 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.439 7.725 -4.999 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.826 8.169 -4.478 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.075 8.705 -2.986 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.490 8.495 -2.269 1.00 0.00 H new ATOM 365 N VAL A 29 4.505 4.493 -2.996 1.00 0.00 N ATOM 366 CA VAL A 29 5.743 3.924 -3.514 1.00 0.00 C ATOM 367 C VAL A 29 5.575 2.443 -3.836 1.00 0.00 C ATOM 368 O VAL A 29 6.196 1.924 -4.761 1.00 0.00 O ATOM 369 CB VAL A 29 6.901 4.098 -2.503 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.217 3.604 -3.086 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.021 5.552 -2.071 1.00 0.00 C ATOM 0 H VAL A 29 4.425 4.464 -1.980 1.00 0.00 H new ATOM 0 HA VAL A 29 5.985 4.462 -4.430 1.00 0.00 H new ATOM 0 HB VAL A 29 6.673 3.493 -1.625 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.013 3.739 -2.353 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.130 2.547 -3.337 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.452 4.172 -3.986 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.841 5.654 -1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.217 6.176 -2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.091 5.870 -1.600 1.00 0.00 H new