USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 152 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 16 THR OG1 : rot 71:sc= 0.587 USER MOD Set 1.2: A 18 SER OG : rot -141:sc= 1.01 USER MOD Set 1.3: A 23 THR OG1 : rot -108:sc= 1.72 USER MOD Single : A 1 CYS N :NH3+ -173:sc= 0.00661 (180deg=-0.0594) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc=-0.00222 F(o=-1.7!,f=-0.0022) USER MOD Single : A 12 THR OG1 : rot 94:sc= 1.27 USER MOD Single : A 25 ASN : amide:sc= -0.783 X(o=-0.78,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.983 1.989 -5.669 1.00 0.00 N ATOM 2 CA CYS A 1 4.320 0.580 -5.541 1.00 0.00 C ATOM 3 C CYS A 1 3.909 -0.180 -6.790 1.00 0.00 C ATOM 4 O CYS A 1 4.469 -1.226 -7.102 1.00 0.00 O ATOM 5 CB CYS A 1 3.622 -0.013 -4.309 1.00 0.00 C ATOM 6 SG CYS A 1 3.757 1.044 -2.831 1.00 0.00 S ATOM 0 H1 CYS A 1 4.375 2.514 -4.862 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.384 2.363 -6.553 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.949 2.099 -5.684 1.00 0.00 H new ATOM 0 HA CYS A 1 5.399 0.487 -5.419 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.569 -0.174 -4.538 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.053 -0.990 -4.090 1.00 0.00 H new ATOM 11 N GLY A 2 2.898 0.344 -7.487 1.00 0.00 N ATOM 12 CA GLY A 2 2.397 -0.324 -8.675 1.00 0.00 C ATOM 13 C GLY A 2 1.802 -1.656 -8.290 1.00 0.00 C ATOM 14 O GLY A 2 1.867 -2.633 -9.033 1.00 0.00 O ATOM 0 H GLY A 2 2.422 1.214 -7.249 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.644 0.295 -9.163 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.205 -0.468 -9.392 1.00 0.00 H new ATOM 18 N GLU A 3 1.252 -1.675 -7.088 1.00 0.00 N ATOM 19 CA GLU A 3 0.666 -2.861 -6.509 1.00 0.00 C ATOM 20 C GLU A 3 -0.699 -2.543 -5.920 1.00 0.00 C ATOM 21 O GLU A 3 -0.940 -1.428 -5.449 1.00 0.00 O ATOM 22 CB GLU A 3 1.602 -3.386 -5.422 1.00 0.00 C ATOM 23 CG GLU A 3 1.044 -4.536 -4.614 1.00 0.00 C ATOM 24 CD GLU A 3 2.020 -5.042 -3.576 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.530 -4.227 -2.775 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.275 -6.256 -3.547 1.00 0.00 O ATOM 0 H GLU A 3 1.202 -0.855 -6.483 1.00 0.00 H new ATOM 0 HA GLU A 3 0.533 -3.620 -7.280 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.535 -3.704 -5.887 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.846 -2.568 -4.745 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.126 -4.217 -4.120 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.777 -5.352 -5.286 1.00 0.00 H new ATOM 33 N THR A 4 -1.579 -3.523 -5.945 1.00 0.00 N ATOM 34 CA THR A 4 -2.914 -3.361 -5.404 1.00 0.00 C ATOM 35 C THR A 4 -3.087 -4.177 -4.138 1.00 0.00 C ATOM 36 O THR A 4 -2.605 -5.303 -4.051 1.00 0.00 O ATOM 37 CB THR A 4 -4.001 -3.797 -6.396 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.705 -5.105 -6.902 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.133 -2.811 -7.548 1.00 0.00 C ATOM 0 H THR A 4 -1.392 -4.446 -6.337 1.00 0.00 H new ATOM 0 HA THR A 4 -3.026 -2.297 -5.194 1.00 0.00 H new ATOM 0 HB THR A 4 -4.952 -3.819 -5.864 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.404 -5.377 -7.533 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.912 -3.151 -8.231 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.397 -1.828 -7.157 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.185 -2.746 -8.082 1.00 0.00 H new ATOM 47 N CYS A 5 -3.814 -3.632 -3.182 1.00 0.00 N ATOM 48 CA CYS A 5 -4.074 -4.353 -1.949 1.00 0.00 C ATOM 49 C CYS A 5 -5.556 -4.627 -1.834 1.00 0.00 C ATOM 50 O CYS A 5 -6.172 -4.414 -0.793 1.00 0.00 O ATOM 51 CB CYS A 5 -3.551 -3.619 -0.711 1.00 0.00 C ATOM 52 SG CYS A 5 -4.366 -2.038 -0.321 1.00 0.00 S ATOM 0 H CYS A 5 -4.232 -2.703 -3.232 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.528 -5.296 -1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.653 -4.280 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.485 -3.433 -0.846 1.00 0.00 H new ATOM 57 N VAL A 6 -6.115 -5.110 -2.931 1.00 0.00 N ATOM 58 CA VAL A 6 -7.529 -5.442 -2.998 1.00 0.00 C ATOM 59 C VAL A 6 -7.874 -6.447 -1.901 1.00 0.00 C ATOM 60 O VAL A 6 -8.968 -6.424 -1.341 1.00 0.00 O ATOM 61 CB VAL A 6 -7.910 -6.019 -4.376 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.420 -6.100 -4.524 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.308 -5.184 -5.496 1.00 0.00 C ATOM 0 H VAL A 6 -5.604 -5.283 -3.797 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.099 -4.525 -2.850 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.503 -7.028 -4.446 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.668 -6.510 -5.503 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.828 -6.746 -3.746 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.849 -5.102 -4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.590 -5.610 -6.459 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.680 -4.162 -5.428 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.222 -5.181 -5.404 1.00 0.00 H new ATOM 73 N GLY A 7 -6.910 -7.305 -1.583 1.00 0.00 N ATOM 74 CA GLY A 7 -7.101 -8.285 -0.536 1.00 0.00 C ATOM 75 C GLY A 7 -6.496 -7.830 0.781 1.00 0.00 C ATOM 76 O GLY A 7 -6.196 -8.650 1.647 1.00 0.00 O ATOM 0 H GLY A 7 -5.997 -7.337 -2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.167 -8.470 -0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.649 -9.230 -0.836 1.00 0.00 H new ATOM 80 N GLY A 8 -6.314 -6.515 0.925 1.00 0.00 N ATOM 81 CA GLY A 8 -5.747 -5.955 2.141 1.00 0.00 C ATOM 82 C GLY A 8 -4.344 -6.450 2.412 1.00 0.00 C ATOM 83 O GLY A 8 -3.986 -6.727 3.554 1.00 0.00 O ATOM 0 H GLY A 8 -6.552 -5.825 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.736 -4.868 2.065 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.387 -6.209 2.986 1.00 0.00 H new ATOM 87 N THR A 9 -3.549 -6.571 1.360 1.00 0.00 N ATOM 88 CA THR A 9 -2.185 -7.051 1.494 1.00 0.00 C ATOM 89 C THR A 9 -1.272 -6.448 0.432 1.00 0.00 C ATOM 90 O THR A 9 -1.685 -6.245 -0.708 1.00 0.00 O ATOM 91 CB THR A 9 -2.140 -8.589 1.395 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.325 -9.069 0.740 1.00 0.00 O ATOM 93 CG2 THR A 9 -2.017 -9.226 2.771 1.00 0.00 C ATOM 0 H THR A 9 -3.826 -6.343 0.405 1.00 0.00 H new ATOM 0 HA THR A 9 -1.827 -6.739 2.475 1.00 0.00 H new ATOM 0 HB THR A 9 -1.262 -8.867 0.813 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.291 -10.046 0.678 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.988 -10.311 2.668 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.101 -8.882 3.251 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.874 -8.942 3.381 1.00 0.00 H new ATOM 101 N CYS A 10 -0.033 -6.173 0.820 1.00 0.00 N ATOM 102 CA CYS A 10 0.958 -5.604 -0.085 1.00 0.00 C ATOM 103 C CYS A 10 2.276 -6.347 0.076 1.00 0.00 C ATOM 104 O CYS A 10 2.712 -6.614 1.198 1.00 0.00 O ATOM 105 CB CYS A 10 1.180 -4.114 0.203 1.00 0.00 C ATOM 106 SG CYS A 10 -0.313 -3.077 0.056 1.00 0.00 S ATOM 0 H CYS A 10 0.312 -6.337 1.766 1.00 0.00 H new ATOM 0 HA CYS A 10 0.589 -5.708 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.581 -4.009 1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.938 -3.735 -0.482 1.00 0.00 H new ATOM 111 N ASN A 11 2.904 -6.681 -1.038 1.00 0.00 N ATOM 112 CA ASN A 11 4.174 -7.389 -1.022 1.00 0.00 C ATOM 113 C ASN A 11 5.325 -6.397 -1.006 1.00 0.00 C ATOM 114 O ASN A 11 6.388 -6.680 -0.451 1.00 0.00 O ATOM 115 CB ASN A 11 4.308 -8.327 -2.229 1.00 0.00 C ATOM 116 CG ASN A 11 3.414 -9.555 -2.140 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.568 -9.614 -1.122 1.00 0.00 O flip ATOM 118 ND2 ASN A 11 3.483 -10.448 -2.983 1.00 0.00 N flip ATOM 0 H ASN A 11 2.552 -6.472 -1.972 1.00 0.00 H new ATOM 0 HA ASN A 11 4.207 -7.996 -0.117 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.066 -7.775 -3.137 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.346 -8.648 -2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.146 -10.371 -3.754 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.877 -11.266 -2.911 1.00 0.00 H new ATOM 125 N THR A 12 5.109 -5.236 -1.620 1.00 0.00 N ATOM 126 CA THR A 12 6.134 -4.204 -1.676 1.00 0.00 C ATOM 127 C THR A 12 6.479 -3.711 -0.273 1.00 0.00 C ATOM 128 O THR A 12 5.626 -3.173 0.441 1.00 0.00 O ATOM 129 CB THR A 12 5.684 -3.001 -2.514 1.00 0.00 C ATOM 130 OG1 THR A 12 4.876 -3.438 -3.614 1.00 0.00 O ATOM 131 CG2 THR A 12 6.890 -2.242 -3.050 1.00 0.00 C ATOM 0 H THR A 12 4.235 -4.989 -2.084 1.00 0.00 H new ATOM 0 HA THR A 12 7.009 -4.656 -2.142 1.00 0.00 H new ATOM 0 HB THR A 12 5.100 -2.340 -1.873 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.930 -3.396 -3.362 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.551 -1.392 -3.642 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.495 -1.886 -2.217 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.488 -2.904 -3.676 1.00 0.00 H new ATOM 139 N PRO A 13 7.734 -3.894 0.150 1.00 0.00 N ATOM 140 CA PRO A 13 8.180 -3.478 1.473 1.00 0.00 C ATOM 141 C PRO A 13 8.124 -1.970 1.663 1.00 0.00 C ATOM 142 O PRO A 13 8.824 -1.212 0.984 1.00 0.00 O ATOM 143 CB PRO A 13 9.627 -3.960 1.550 1.00 0.00 C ATOM 144 CG PRO A 13 9.772 -4.961 0.454 1.00 0.00 C ATOM 145 CD PRO A 13 8.813 -4.533 -0.617 1.00 0.00 C ATOM 0 HA PRO A 13 7.538 -3.892 2.251 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.324 -3.132 1.420 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.841 -4.407 2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.795 -4.984 0.077 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.540 -5.966 0.808 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.275 -3.840 -1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.450 -5.381 -1.197 1.00 0.00 H new ATOM 153 N GLY A 14 7.288 -1.548 2.592 1.00 0.00 N ATOM 154 CA GLY A 14 7.142 -0.140 2.881 1.00 0.00 C ATOM 155 C GLY A 14 5.879 0.432 2.291 1.00 0.00 C ATOM 156 O GLY A 14 5.620 1.630 2.400 1.00 0.00 O ATOM 0 H GLY A 14 6.701 -2.162 3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.137 0.009 3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.003 0.401 2.488 1.00 0.00 H new ATOM 160 N CYS A 15 5.094 -0.423 1.659 1.00 0.00 N ATOM 161 CA CYS A 15 3.850 0.019 1.052 1.00 0.00 C ATOM 162 C CYS A 15 2.658 -0.254 1.960 1.00 0.00 C ATOM 163 O CYS A 15 2.403 -1.392 2.358 1.00 0.00 O ATOM 164 CB CYS A 15 3.663 -0.635 -0.313 1.00 0.00 C ATOM 165 SG CYS A 15 4.871 -0.051 -1.542 1.00 0.00 S ATOM 0 H CYS A 15 5.293 -1.418 1.553 1.00 0.00 H new ATOM 0 HA CYS A 15 3.908 1.098 0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.751 -1.716 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.655 -0.431 -0.674 1.00 0.00 H new ATOM 170 N THR A 16 1.931 0.806 2.271 1.00 0.00 N ATOM 171 CA THR A 16 0.757 0.730 3.113 1.00 0.00 C ATOM 172 C THR A 16 -0.483 0.485 2.268 1.00 0.00 C ATOM 173 O THR A 16 -0.607 1.028 1.172 1.00 0.00 O ATOM 174 CB THR A 16 0.582 2.031 3.918 1.00 0.00 C ATOM 175 OG1 THR A 16 0.954 3.158 3.108 1.00 0.00 O ATOM 176 CG2 THR A 16 1.428 2.005 5.180 1.00 0.00 C ATOM 0 H THR A 16 2.143 1.748 1.942 1.00 0.00 H new ATOM 0 HA THR A 16 0.890 -0.100 3.807 1.00 0.00 H new ATOM 0 HB THR A 16 -0.465 2.119 4.207 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.284 3.291 2.406 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.287 2.935 5.732 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.125 1.164 5.804 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.479 1.898 4.911 1.00 0.00 H new ATOM 184 N CYS A 17 -1.398 -0.329 2.761 1.00 0.00 N ATOM 185 CA CYS A 17 -2.607 -0.611 2.012 1.00 0.00 C ATOM 186 C CYS A 17 -3.546 0.586 2.024 1.00 0.00 C ATOM 187 O CYS A 17 -3.796 1.201 3.061 1.00 0.00 O ATOM 188 CB CYS A 17 -3.331 -1.844 2.550 1.00 0.00 C ATOM 189 SG CYS A 17 -4.864 -2.253 1.641 1.00 0.00 S ATOM 0 H CYS A 17 -1.329 -0.800 3.663 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.306 -0.815 0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.655 -2.698 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.574 -1.682 3.600 1.00 0.00 H new ATOM 194 N SER A 18 -4.061 0.891 0.856 1.00 0.00 N ATOM 195 CA SER A 18 -4.991 1.979 0.651 1.00 0.00 C ATOM 196 C SER A 18 -5.925 1.546 -0.463 1.00 0.00 C ATOM 197 O SER A 18 -5.842 2.038 -1.588 1.00 0.00 O ATOM 198 CB SER A 18 -4.244 3.264 0.288 1.00 0.00 C ATOM 199 OG SER A 18 -3.256 3.563 1.264 1.00 0.00 O ATOM 0 H SER A 18 -3.841 0.379 0.002 1.00 0.00 H new ATOM 0 HA SER A 18 -5.555 2.196 1.558 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.775 3.154 -0.690 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.949 4.092 0.212 1.00 0.00 H new ATOM 0 HG SER A 18 -3.231 4.530 1.418 1.00 0.00 H new ATOM 205 N TRP A 19 -6.747 0.545 -0.125 1.00 0.00 N ATOM 206 CA TRP A 19 -7.682 -0.098 -1.048 1.00 0.00 C ATOM 207 C TRP A 19 -8.155 0.822 -2.172 1.00 0.00 C ATOM 208 O TRP A 19 -8.595 1.947 -1.934 1.00 0.00 O ATOM 209 CB TRP A 19 -8.896 -0.654 -0.295 1.00 0.00 C ATOM 210 CG TRP A 19 -9.559 -1.762 -1.052 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.354 -3.100 -0.888 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.484 -1.626 -2.134 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.098 -3.804 -1.802 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.802 -2.921 -2.578 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.075 -0.531 -2.770 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.681 -3.148 -3.633 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.941 -0.758 -3.816 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.237 -2.055 -4.238 1.00 0.00 C ATOM 0 H TRP A 19 -6.779 0.154 0.817 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.127 -0.913 -1.512 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.582 -1.019 0.683 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.614 0.147 -0.120 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.702 -3.541 -0.148 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.123 -4.820 -1.889 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.856 0.476 -2.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.915 -4.150 -3.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.399 0.081 -4.318 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.921 -2.199 -5.061 1.00 0.00 H new ATOM 229 N PRO A 20 -8.062 0.339 -3.425 1.00 0.00 N ATOM 230 CA PRO A 20 -7.549 -0.991 -3.743 1.00 0.00 C ATOM 231 C PRO A 20 -6.084 -0.986 -4.170 1.00 0.00 C ATOM 232 O PRO A 20 -5.644 -1.882 -4.882 1.00 0.00 O ATOM 233 CB PRO A 20 -8.422 -1.364 -4.936 1.00 0.00 C ATOM 234 CG PRO A 20 -8.671 -0.069 -5.651 1.00 0.00 C ATOM 235 CD PRO A 20 -8.464 1.048 -4.647 1.00 0.00 C ATOM 0 HA PRO A 20 -7.586 -1.668 -2.889 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.920 -2.083 -5.584 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.356 -1.824 -4.614 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.989 0.041 -6.494 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.684 -0.041 -6.054 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.696 1.747 -4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.376 1.625 -4.495 1.00 0.00 H new ATOM 243 N VAL A 21 -5.341 0.030 -3.771 1.00 0.00 N ATOM 244 CA VAL A 21 -3.946 0.142 -4.181 1.00 0.00 C ATOM 245 C VAL A 21 -2.985 0.395 -3.022 1.00 0.00 C ATOM 246 O VAL A 21 -3.320 1.057 -2.045 1.00 0.00 O ATOM 247 CB VAL A 21 -3.793 1.262 -5.228 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.142 0.744 -6.614 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.690 2.436 -4.869 1.00 0.00 C ATOM 0 H VAL A 21 -5.672 0.784 -3.170 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.676 -0.824 -4.608 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.755 1.596 -5.232 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.029 1.547 -7.342 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.475 -0.078 -6.874 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.173 0.390 -6.621 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.575 3.223 -5.615 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.729 2.107 -4.846 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.410 2.821 -3.889 1.00 0.00 H new ATOM 259 N CYS A 22 -1.780 -0.140 -3.150 1.00 0.00 N ATOM 260 CA CYS A 22 -0.750 0.022 -2.136 1.00 0.00 C ATOM 261 C CYS A 22 -0.043 1.365 -2.302 1.00 0.00 C ATOM 262 O CYS A 22 0.464 1.686 -3.383 1.00 0.00 O ATOM 263 CB CYS A 22 0.256 -1.130 -2.225 1.00 0.00 C ATOM 264 SG CYS A 22 -0.492 -2.770 -1.945 1.00 0.00 S ATOM 0 H CYS A 22 -1.490 -0.695 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.219 0.003 -1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.726 -1.117 -3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.046 -0.970 -1.492 1.00 0.00 H new ATOM 269 N THR A 23 -0.019 2.148 -1.235 1.00 0.00 N ATOM 270 CA THR A 23 0.616 3.451 -1.254 1.00 0.00 C ATOM 271 C THR A 23 1.988 3.403 -0.603 1.00 0.00 C ATOM 272 O THR A 23 2.208 2.677 0.362 1.00 0.00 O ATOM 273 CB THR A 23 -0.234 4.510 -0.528 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.590 4.040 0.781 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.492 4.833 -1.315 1.00 0.00 C ATOM 0 H THR A 23 -0.437 1.898 -0.339 1.00 0.00 H new ATOM 0 HA THR A 23 0.716 3.730 -2.303 1.00 0.00 H new ATOM 0 HB THR A 23 0.360 5.419 -0.440 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.544 3.818 0.801 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.074 5.583 -0.780 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.218 5.219 -2.297 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.089 3.929 -1.434 1.00 0.00 H new ATOM 283 N ARG A 24 2.897 4.205 -1.109 1.00 0.00 N ATOM 284 CA ARG A 24 4.223 4.287 -0.553 1.00 0.00 C ATOM 285 C ARG A 24 4.298 5.546 0.291 1.00 0.00 C ATOM 286 O ARG A 24 4.282 6.651 -0.245 1.00 0.00 O ATOM 287 CB ARG A 24 5.278 4.309 -1.661 1.00 0.00 C ATOM 288 CG ARG A 24 6.357 3.249 -1.495 1.00 0.00 C ATOM 289 CD ARG A 24 7.201 3.487 -0.253 1.00 0.00 C ATOM 290 NE ARG A 24 8.112 2.372 0.018 1.00 0.00 N ATOM 291 CZ ARG A 24 9.075 2.398 0.940 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.281 3.496 1.662 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.827 1.323 1.149 1.00 0.00 N ATOM 0 H ARG A 24 2.737 4.814 -1.912 1.00 0.00 H new ATOM 0 HA ARG A 24 4.425 3.411 0.064 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.786 4.167 -2.623 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.747 5.293 -1.685 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.892 2.265 -1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.000 3.245 -2.375 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.778 4.403 -0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.547 3.637 0.606 1.00 0.00 H new ATOM 0 HE ARG A 24 8.003 1.521 -0.534 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.701 4.322 1.511 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.019 3.512 2.366 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.668 0.476 0.604 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.563 1.345 1.855 1.00 0.00 H new ATOM 307 N ASN A 25 4.330 5.351 1.606 1.00 0.00 N ATOM 308 CA ASN A 25 4.369 6.439 2.597 1.00 0.00 C ATOM 309 C ASN A 25 3.302 7.511 2.344 1.00 0.00 C ATOM 310 O ASN A 25 3.468 8.667 2.727 1.00 0.00 O ATOM 311 CB ASN A 25 5.782 7.066 2.716 1.00 0.00 C ATOM 312 CG ASN A 25 6.250 7.845 1.491 1.00 0.00 C ATOM 313 OD1 ASN A 25 5.712 8.893 1.152 1.00 0.00 O ATOM 314 ND2 ASN A 25 7.275 7.336 0.823 1.00 0.00 N ATOM 0 H ASN A 25 4.330 4.422 2.026 1.00 0.00 H new ATOM 0 HA ASN A 25 4.131 5.980 3.556 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.795 7.733 3.578 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.500 6.271 2.917 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.638 7.818 0.001 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.701 6.462 1.131 1.00 0.00 H new ATOM 321 N GLY A 26 2.185 7.112 1.745 1.00 0.00 N ATOM 322 CA GLY A 26 1.112 8.057 1.507 1.00 0.00 C ATOM 323 C GLY A 26 0.674 8.162 0.054 1.00 0.00 C ATOM 324 O GLY A 26 -0.485 8.472 -0.219 1.00 0.00 O ATOM 0 H GLY A 26 2.005 6.161 1.423 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.252 7.771 2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.430 9.042 1.850 1.00 0.00 H new