USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00199 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 160:sc= -1.35 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot -60:sc= 0.96 USER MOD Single : A 27 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.081 2.919 -3.331 1.00 0.00 N ATOM 2 CA CYS A 1 4.515 1.555 -3.579 1.00 0.00 C ATOM 3 C CYS A 1 3.649 0.896 -4.639 1.00 0.00 C ATOM 4 O CYS A 1 2.558 1.374 -4.952 1.00 0.00 O ATOM 5 CB CYS A 1 4.494 0.736 -2.298 1.00 0.00 C ATOM 6 SG CYS A 1 5.975 0.955 -1.249 1.00 0.00 S ATOM 0 H3 CYS A 1 4.687 3.349 -2.603 1.00 0.00 H new ATOM 0 HA CYS A 1 5.541 1.594 -3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.610 1.006 -1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.397 -0.319 -2.555 1.00 0.00 H new ATOM 11 N ALA A 2 4.143 -0.200 -5.192 1.00 0.00 N ATOM 12 CA ALA A 2 3.422 -0.918 -6.229 1.00 0.00 C ATOM 13 C ALA A 2 2.515 -1.987 -5.639 1.00 0.00 C ATOM 14 O ALA A 2 2.484 -3.122 -6.112 1.00 0.00 O ATOM 15 CB ALA A 2 4.398 -1.529 -7.225 1.00 0.00 C ATOM 0 H ALA A 2 5.041 -0.612 -4.939 1.00 0.00 H new ATOM 0 HA ALA A 2 2.788 -0.203 -6.753 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.844 -2.064 -7.996 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.990 -0.738 -7.686 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.060 -2.223 -6.707 1.00 0.00 H new ATOM 21 N GLU A 3 1.771 -1.613 -4.611 1.00 0.00 N ATOM 22 CA GLU A 3 0.854 -2.529 -3.958 1.00 0.00 C ATOM 23 C GLU A 3 -0.365 -1.790 -3.442 1.00 0.00 C ATOM 24 O GLU A 3 -0.257 -0.694 -2.884 1.00 0.00 O ATOM 25 CB GLU A 3 1.522 -3.253 -2.783 1.00 0.00 C ATOM 26 CG GLU A 3 2.449 -4.388 -3.182 1.00 0.00 C ATOM 27 CD GLU A 3 2.911 -5.197 -1.986 1.00 0.00 C ATOM 28 OE1 GLU A 3 2.060 -5.743 -1.262 1.00 0.00 O ATOM 29 OE2 GLU A 3 4.130 -5.270 -1.751 1.00 0.00 O ATOM 0 H GLU A 3 1.786 -0.675 -4.210 1.00 0.00 H new ATOM 0 HA GLU A 3 0.554 -3.264 -4.705 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.089 -2.526 -2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.745 -3.649 -2.129 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.936 -5.044 -3.886 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.317 -3.981 -3.700 1.00 0.00 H new ATOM 36 N SER A 4 -1.515 -2.410 -3.600 1.00 0.00 N ATOM 37 CA SER A 4 -2.755 -1.851 -3.119 1.00 0.00 C ATOM 38 C SER A 4 -3.288 -2.751 -2.021 1.00 0.00 C ATOM 39 O SER A 4 -3.477 -3.949 -2.223 1.00 0.00 O ATOM 40 CB SER A 4 -3.758 -1.703 -4.259 1.00 0.00 C ATOM 41 OG SER A 4 -3.552 -2.694 -5.253 1.00 0.00 O ATOM 0 H SER A 4 -1.614 -3.313 -4.064 1.00 0.00 H new ATOM 0 HA SER A 4 -2.586 -0.852 -2.716 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.772 -1.782 -3.868 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.664 -0.712 -4.704 1.00 0.00 H new ATOM 0 HG SER A 4 -4.208 -2.578 -5.971 1.00 0.00 H new ATOM 47 N CYS A 5 -3.494 -2.183 -0.852 1.00 0.00 N ATOM 48 CA CYS A 5 -3.963 -2.956 0.287 1.00 0.00 C ATOM 49 C CYS A 5 -5.478 -3.084 0.308 1.00 0.00 C ATOM 50 O CYS A 5 -6.045 -3.592 1.277 1.00 0.00 O ATOM 51 CB CYS A 5 -3.449 -2.342 1.589 1.00 0.00 C ATOM 52 SG CYS A 5 -3.736 -0.549 1.738 1.00 0.00 S ATOM 0 H CYS A 5 -3.346 -1.192 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.562 -3.965 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.928 -2.846 2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.379 -2.535 1.670 1.00 0.00 H new ATOM 57 N VAL A 6 -6.105 -2.629 -0.779 1.00 0.00 N ATOM 58 CA VAL A 6 -7.564 -2.654 -0.958 1.00 0.00 C ATOM 59 C VAL A 6 -8.232 -3.855 -0.283 1.00 0.00 C ATOM 60 O VAL A 6 -9.223 -3.692 0.431 1.00 0.00 O ATOM 61 CB VAL A 6 -7.940 -2.659 -2.458 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.444 -2.518 -2.642 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.208 -1.555 -3.204 1.00 0.00 C ATOM 0 H VAL A 6 -5.608 -2.226 -1.574 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.932 -1.747 -0.479 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.633 -3.618 -2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.683 -2.524 -3.706 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.950 -3.350 -2.152 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.778 -1.579 -2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.489 -1.579 -4.257 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.477 -0.588 -2.779 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.132 -1.705 -3.112 1.00 0.00 H new ATOM 73 N TYR A 7 -7.692 -5.046 -0.505 1.00 0.00 N ATOM 74 CA TYR A 7 -8.250 -6.257 0.090 1.00 0.00 C ATOM 75 C TYR A 7 -7.186 -7.093 0.794 1.00 0.00 C ATOM 76 O TYR A 7 -7.489 -8.162 1.318 1.00 0.00 O ATOM 77 CB TYR A 7 -8.916 -7.118 -0.983 1.00 0.00 C ATOM 78 CG TYR A 7 -10.386 -6.824 -1.208 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.819 -5.557 -1.574 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.340 -7.821 -1.049 1.00 0.00 C ATOM 81 CE1 TYR A 7 -12.159 -5.290 -1.777 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.683 -7.563 -1.251 1.00 0.00 C ATOM 83 CZ TYR A 7 -13.087 -6.296 -1.614 1.00 0.00 C ATOM 84 OH TYR A 7 -14.422 -6.033 -1.813 1.00 0.00 O ATOM 0 H TYR A 7 -6.871 -5.201 -1.090 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.984 -5.936 0.829 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.383 -6.979 -1.924 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.807 -8.167 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.095 -4.766 -1.702 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.027 -8.814 -0.763 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.478 -4.298 -2.062 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.412 -8.350 -1.125 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.943 -6.849 -1.659 1.00 0.00 H new ATOM 94 N ILE A 8 -5.946 -6.617 0.795 1.00 0.00 N ATOM 95 CA ILE A 8 -4.841 -7.353 1.425 1.00 0.00 C ATOM 96 C ILE A 8 -3.713 -6.421 1.842 1.00 0.00 C ATOM 97 O ILE A 8 -3.350 -5.517 1.103 1.00 0.00 O ATOM 98 CB ILE A 8 -4.239 -8.433 0.485 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.109 -7.893 -0.944 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.061 -9.715 0.514 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.435 -8.853 -1.902 1.00 0.00 C ATOM 0 H ILE A 8 -5.675 -5.730 0.371 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.276 -7.835 2.301 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.241 -8.677 0.850 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.102 -7.653 -1.323 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.544 -6.961 -0.920 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.613 -10.450 -0.155 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.080 -10.112 1.529 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.079 -9.502 0.188 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.380 -8.400 -2.892 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.428 -9.074 -1.547 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.011 -9.777 -1.957 1.00 0.00 H new ATOM 113 N PRO A 9 -3.137 -6.638 3.032 1.00 0.00 N ATOM 114 CA PRO A 9 -2.037 -5.816 3.541 1.00 0.00 C ATOM 115 C PRO A 9 -0.784 -5.899 2.671 1.00 0.00 C ATOM 116 O PRO A 9 -0.519 -6.923 2.037 1.00 0.00 O ATOM 117 CB PRO A 9 -1.754 -6.391 4.930 1.00 0.00 C ATOM 118 CG PRO A 9 -2.344 -7.760 4.919 1.00 0.00 C ATOM 119 CD PRO A 9 -3.509 -7.708 3.972 1.00 0.00 C ATOM 0 HA PRO A 9 -2.308 -4.760 3.551 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.683 -6.426 5.130 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.204 -5.776 5.709 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.610 -8.497 4.593 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.667 -8.052 5.918 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.654 -8.660 3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.440 -7.481 4.492 1.00 0.00 H new ATOM 127 N CYS A 10 -0.026 -4.811 2.658 1.00 0.00 N ATOM 128 CA CYS A 10 1.210 -4.721 1.885 1.00 0.00 C ATOM 129 C CYS A 10 2.171 -5.831 2.289 1.00 0.00 C ATOM 130 O CYS A 10 2.360 -6.090 3.478 1.00 0.00 O ATOM 131 CB CYS A 10 1.859 -3.358 2.127 1.00 0.00 C ATOM 132 SG CYS A 10 0.674 -1.972 2.115 1.00 0.00 S ATOM 0 H CYS A 10 -0.249 -3.965 3.182 1.00 0.00 H new ATOM 0 HA CYS A 10 0.977 -4.833 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.374 -3.376 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.616 -3.184 1.362 1.00 0.00 H new ATOM 137 N THR A 11 2.761 -6.499 1.308 1.00 0.00 N ATOM 138 CA THR A 11 3.677 -7.588 1.596 1.00 0.00 C ATOM 139 C THR A 11 5.127 -7.225 1.255 1.00 0.00 C ATOM 140 O THR A 11 5.950 -7.025 2.150 1.00 0.00 O ATOM 141 CB THR A 11 3.265 -8.861 0.833 1.00 0.00 C ATOM 142 OG1 THR A 11 1.880 -9.142 1.072 1.00 0.00 O ATOM 143 CG2 THR A 11 4.107 -10.055 1.266 1.00 0.00 C ATOM 0 H THR A 11 2.623 -6.307 0.316 1.00 0.00 H new ATOM 0 HA THR A 11 3.622 -7.776 2.668 1.00 0.00 H new ATOM 0 HB THR A 11 3.429 -8.689 -0.231 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.621 -9.951 0.584 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.795 -10.940 0.712 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.158 -9.851 1.063 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.971 -10.229 2.333 1.00 0.00 H new ATOM 151 N VAL A 12 5.436 -7.125 -0.032 1.00 0.00 N ATOM 152 CA VAL A 12 6.790 -6.788 -0.465 1.00 0.00 C ATOM 153 C VAL A 12 7.153 -5.397 0.017 1.00 0.00 C ATOM 154 O VAL A 12 8.194 -5.168 0.636 1.00 0.00 O ATOM 155 CB VAL A 12 6.926 -6.812 -2.003 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.389 -6.816 -2.417 1.00 0.00 C ATOM 157 CG2 VAL A 12 6.188 -7.999 -2.603 1.00 0.00 C ATOM 0 H VAL A 12 4.772 -7.271 -0.792 1.00 0.00 H new ATOM 0 HA VAL A 12 7.458 -7.536 -0.039 1.00 0.00 H new ATOM 0 HB VAL A 12 6.466 -5.904 -2.393 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.459 -6.833 -3.505 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.877 -5.919 -2.036 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.881 -7.699 -2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.302 -7.988 -3.687 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.602 -8.925 -2.203 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.130 -7.936 -2.349 1.00 0.00 H new ATOM 167 N THR A 13 6.260 -4.482 -0.278 1.00 0.00 N ATOM 168 CA THR A 13 6.409 -3.095 0.083 1.00 0.00 C ATOM 169 C THR A 13 6.371 -2.895 1.595 1.00 0.00 C ATOM 170 O THR A 13 6.733 -1.829 2.094 1.00 0.00 O ATOM 171 CB THR A 13 5.320 -2.266 -0.605 1.00 0.00 C ATOM 172 OG1 THR A 13 4.025 -2.754 -0.237 1.00 0.00 O ATOM 173 CG2 THR A 13 5.481 -2.352 -2.117 1.00 0.00 C ATOM 0 H THR A 13 5.397 -4.685 -0.783 1.00 0.00 H new ATOM 0 HA THR A 13 7.388 -2.756 -0.257 1.00 0.00 H new ATOM 0 HB THR A 13 5.417 -1.228 -0.288 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.354 -2.059 -0.402 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.703 -1.760 -2.600 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.460 -1.966 -2.401 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.395 -3.391 -2.434 1.00 0.00 H new ATOM 181 N ALA A 14 5.972 -3.935 2.327 1.00 0.00 N ATOM 182 CA ALA A 14 5.938 -3.863 3.780 1.00 0.00 C ATOM 183 C ALA A 14 7.361 -3.771 4.294 1.00 0.00 C ATOM 184 O ALA A 14 7.642 -3.079 5.270 1.00 0.00 O ATOM 185 CB ALA A 14 5.224 -5.062 4.381 1.00 0.00 C ATOM 0 H ALA A 14 5.671 -4.829 1.938 1.00 0.00 H new ATOM 0 HA ALA A 14 5.378 -2.978 4.080 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.218 -4.975 5.467 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.198 -5.096 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.743 -5.976 4.094 1.00 0.00 H new ATOM 191 N LEU A 15 8.263 -4.454 3.592 1.00 0.00 N ATOM 192 CA LEU A 15 9.676 -4.440 3.936 1.00 0.00 C ATOM 193 C LEU A 15 10.245 -3.050 3.678 1.00 0.00 C ATOM 194 O LEU A 15 11.207 -2.623 4.311 1.00 0.00 O ATOM 195 CB LEU A 15 10.435 -5.490 3.118 1.00 0.00 C ATOM 196 CG LEU A 15 11.924 -5.629 3.446 1.00 0.00 C ATOM 197 CD1 LEU A 15 12.115 -6.109 4.877 1.00 0.00 C ATOM 198 CD2 LEU A 15 12.595 -6.581 2.467 1.00 0.00 C ATOM 0 H LEU A 15 8.035 -5.025 2.778 1.00 0.00 H new ATOM 0 HA LEU A 15 9.792 -4.684 4.992 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.956 -6.458 3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.335 -5.244 2.061 1.00 0.00 H new ATOM 0 HG LEU A 15 12.392 -4.649 3.350 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.180 -6.201 5.091 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.668 -5.391 5.564 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.634 -7.079 5.003 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.653 -6.670 2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.124 -7.562 2.532 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.489 -6.195 1.453 1.00 0.00 H new ATOM 210 N LEU A 16 9.617 -2.347 2.744 1.00 0.00 N ATOM 211 CA LEU A 16 10.030 -0.992 2.392 1.00 0.00 C ATOM 212 C LEU A 16 9.493 -0.001 3.417 1.00 0.00 C ATOM 213 O LEU A 16 9.983 1.121 3.532 1.00 0.00 O ATOM 214 CB LEU A 16 9.529 -0.612 0.997 1.00 0.00 C ATOM 215 CG LEU A 16 9.898 -1.590 -0.121 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.308 -1.131 -1.446 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.409 -1.733 -0.233 1.00 0.00 C ATOM 0 H LEU A 16 8.817 -2.693 2.214 1.00 0.00 H new ATOM 0 HA LEU A 16 11.119 -0.959 2.389 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.444 -0.519 1.032 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.925 0.371 0.742 1.00 0.00 H new ATOM 0 HG LEU A 16 9.479 -2.565 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.580 -1.838 -2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.222 -1.081 -1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.698 -0.144 -1.696 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.650 -2.433 -1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.851 -0.762 -0.455 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.810 -2.107 0.709 1.00 0.00 H new ATOM 229 N GLY A 17 8.476 -0.431 4.152 1.00 0.00 N ATOM 230 CA GLY A 17 7.872 0.413 5.160 1.00 0.00 C ATOM 231 C GLY A 17 6.565 1.023 4.697 1.00 0.00 C ATOM 232 O GLY A 17 5.962 1.824 5.411 1.00 0.00 O ATOM 0 H GLY A 17 8.057 -1.357 4.066 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.697 -0.173 6.062 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.567 1.209 5.427 1.00 0.00 H new ATOM 236 N CYS A 18 6.116 0.640 3.506 1.00 0.00 N ATOM 237 CA CYS A 18 4.864 1.163 2.974 1.00 0.00 C ATOM 238 C CYS A 18 3.678 0.699 3.798 1.00 0.00 C ATOM 239 O CYS A 18 3.414 -0.497 3.929 1.00 0.00 O ATOM 240 CB CYS A 18 4.676 0.789 1.507 1.00 0.00 C ATOM 241 SG CYS A 18 5.335 2.030 0.345 1.00 0.00 S ATOM 0 H CYS A 18 6.595 -0.023 2.897 1.00 0.00 H new ATOM 0 HA CYS A 18 4.919 2.250 3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.164 -0.167 1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.613 0.648 1.310 1.00 0.00 H new ATOM 246 N SER A 19 2.973 1.666 4.348 1.00 0.00 N ATOM 247 CA SER A 19 1.808 1.403 5.166 1.00 0.00 C ATOM 248 C SER A 19 0.537 1.559 4.345 1.00 0.00 C ATOM 249 O SER A 19 0.516 2.283 3.347 1.00 0.00 O ATOM 250 CB SER A 19 1.795 2.351 6.364 1.00 0.00 C ATOM 251 OG SER A 19 2.999 2.244 7.105 1.00 0.00 O ATOM 0 H SER A 19 3.192 2.656 4.240 1.00 0.00 H new ATOM 0 HA SER A 19 1.853 0.376 5.530 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.665 3.377 6.020 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.946 2.120 7.007 1.00 0.00 H new ATOM 0 HG SER A 19 2.970 2.860 7.866 1.00 0.00 H new ATOM 257 N CYS A 20 -0.514 0.873 4.763 1.00 0.00 N ATOM 258 CA CYS A 20 -1.788 0.933 4.066 1.00 0.00 C ATOM 259 C CYS A 20 -2.447 2.293 4.278 1.00 0.00 C ATOM 260 O CYS A 20 -2.725 2.690 5.409 1.00 0.00 O ATOM 261 CB CYS A 20 -2.712 -0.182 4.563 1.00 0.00 C ATOM 262 SG CYS A 20 -4.296 -0.297 3.671 1.00 0.00 S ATOM 0 H CYS A 20 -0.510 0.267 5.583 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.608 0.795 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.190 -1.135 4.477 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.916 -0.024 5.622 1.00 0.00 H new ATOM 267 N SER A 21 -2.687 3.002 3.189 1.00 0.00 N ATOM 268 CA SER A 21 -3.311 4.312 3.244 1.00 0.00 C ATOM 269 C SER A 21 -4.209 4.496 2.028 1.00 0.00 C ATOM 270 O SER A 21 -3.742 4.449 0.893 1.00 0.00 O ATOM 271 CB SER A 21 -2.242 5.407 3.291 1.00 0.00 C ATOM 272 OG SER A 21 -1.386 5.232 4.408 1.00 0.00 O ATOM 0 H SER A 21 -2.456 2.688 2.246 1.00 0.00 H new ATOM 0 HA SER A 21 -3.915 4.386 4.148 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.656 5.388 2.372 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.720 6.385 3.344 1.00 0.00 H new ATOM 0 HG SER A 21 -0.710 5.942 4.417 1.00 0.00 H new ATOM 278 N ASN A 22 -5.504 4.679 2.276 1.00 0.00 N ATOM 279 CA ASN A 22 -6.488 4.846 1.203 1.00 0.00 C ATOM 280 C ASN A 22 -6.493 3.621 0.296 1.00 0.00 C ATOM 281 O ASN A 22 -6.667 3.724 -0.916 1.00 0.00 O ATOM 282 CB ASN A 22 -6.206 6.103 0.377 1.00 0.00 C ATOM 283 CG ASN A 22 -6.291 7.375 1.196 1.00 0.00 C ATOM 284 OD1 ASN A 22 -7.308 7.658 1.822 1.00 0.00 O ATOM 285 ND2 ASN A 22 -5.219 8.152 1.195 1.00 0.00 N ATOM 0 H ASN A 22 -5.900 4.716 3.215 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.469 4.957 1.666 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.213 6.027 -0.065 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.918 6.158 -0.447 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.219 9.022 1.728 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.393 7.881 0.661 1.00 0.00 H new ATOM 292 N ARG A 23 -6.289 2.460 0.918 1.00 0.00 N ATOM 293 CA ARG A 23 -6.248 1.170 0.225 1.00 0.00 C ATOM 294 C ARG A 23 -5.031 1.058 -0.699 1.00 0.00 C ATOM 295 O ARG A 23 -4.974 0.185 -1.566 1.00 0.00 O ATOM 296 CB ARG A 23 -7.541 0.929 -0.564 1.00 0.00 C ATOM 297 CG ARG A 23 -8.782 0.833 0.311 1.00 0.00 C ATOM 298 CD ARG A 23 -10.037 0.625 -0.524 1.00 0.00 C ATOM 299 NE ARG A 23 -11.254 0.584 0.293 1.00 0.00 N ATOM 300 CZ ARG A 23 -11.584 -0.418 1.117 1.00 0.00 C ATOM 301 NH1 ARG A 23 -10.814 -1.498 1.209 1.00 0.00 N ATOM 302 NH2 ARG A 23 -12.698 -0.344 1.838 1.00 0.00 N ATOM 0 H ARG A 23 -6.146 2.386 1.925 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.157 0.398 0.990 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.675 1.739 -1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.440 0.008 -1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.670 0.007 1.014 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.883 1.743 0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.121 1.429 -1.255 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.947 -0.306 -1.084 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.895 1.375 0.229 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.964 -1.568 0.649 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.073 -2.257 1.839 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.300 0.476 1.763 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.951 -1.107 2.466 1.00 0.00 H new ATOM 316 N VAL A 24 -4.050 1.926 -0.490 1.00 0.00 N ATOM 317 CA VAL A 24 -2.825 1.921 -1.280 1.00 0.00 C ATOM 318 C VAL A 24 -1.613 1.984 -0.353 1.00 0.00 C ATOM 319 O VAL A 24 -1.630 2.695 0.649 1.00 0.00 O ATOM 320 CB VAL A 24 -2.775 3.114 -2.267 1.00 0.00 C ATOM 321 CG1 VAL A 24 -1.515 3.064 -3.121 1.00 0.00 C ATOM 322 CG2 VAL A 24 -4.014 3.140 -3.152 1.00 0.00 C ATOM 0 H VAL A 24 -4.080 2.650 0.228 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.809 0.998 -1.860 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.753 4.031 -1.678 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.505 3.913 -3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.637 3.107 -2.477 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.500 2.137 -3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.955 3.987 -3.836 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.072 2.214 -3.725 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.904 3.238 -2.530 1.00 0.00 H new ATOM 332 N CYS A 25 -0.571 1.236 -0.674 1.00 0.00 N ATOM 333 CA CYS A 25 0.631 1.225 0.145 1.00 0.00 C ATOM 334 C CYS A 25 1.479 2.464 -0.142 1.00 0.00 C ATOM 335 O CYS A 25 1.877 2.708 -1.286 1.00 0.00 O ATOM 336 CB CYS A 25 1.417 -0.058 -0.118 1.00 0.00 C ATOM 337 SG CYS A 25 0.431 -1.567 0.143 1.00 0.00 S ATOM 0 H CYS A 25 -0.532 0.630 -1.493 1.00 0.00 H new ATOM 0 HA CYS A 25 0.354 1.250 1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.788 -0.046 -1.143 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.289 -0.083 0.536 1.00 0.00 H new ATOM 342 N TYR A 26 1.728 3.260 0.893 1.00 0.00 N ATOM 343 CA TYR A 26 2.491 4.493 0.746 1.00 0.00 C ATOM 344 C TYR A 26 3.448 4.702 1.914 1.00 0.00 C ATOM 345 O TYR A 26 3.122 4.398 3.062 1.00 0.00 O ATOM 346 CB TYR A 26 1.521 5.674 0.648 1.00 0.00 C ATOM 347 CG TYR A 26 2.178 7.010 0.375 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.797 7.264 -0.841 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.177 8.015 1.334 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.395 8.482 -1.096 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.773 9.237 1.087 1.00 0.00 C ATOM 352 CZ TYR A 26 3.381 9.465 -0.129 1.00 0.00 C ATOM 353 OH TYR A 26 3.980 10.677 -0.378 1.00 0.00 O ATOM 0 H TYR A 26 1.411 3.072 1.844 1.00 0.00 H new ATOM 0 HA TYR A 26 3.089 4.423 -0.162 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.800 5.470 -0.144 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.960 5.744 1.580 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.811 6.496 -1.600 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.703 7.838 2.288 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.871 8.664 -2.048 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.763 10.009 1.842 1.00 0.00 H new ATOM 0 HH TYR A 26 4.931 10.539 -0.568 1.00 0.00 H new ATOM 363 N ASN A 27 4.626 5.231 1.602 1.00 0.00 N ATOM 364 CA ASN A 27 5.653 5.512 2.610 1.00 0.00 C ATOM 365 C ASN A 27 6.641 6.511 2.037 1.00 0.00 C ATOM 366 O ASN A 27 7.751 6.164 1.642 1.00 0.00 O ATOM 367 CB ASN A 27 6.358 4.225 3.052 1.00 0.00 C ATOM 368 CG ASN A 27 7.560 4.466 3.946 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.486 5.208 4.925 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.670 3.820 3.622 1.00 0.00 N ATOM 0 H ASN A 27 4.899 5.477 0.651 1.00 0.00 H new ATOM 0 HA ASN A 27 5.184 5.938 3.497 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.644 3.593 3.580 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.678 3.674 2.168 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.508 3.928 4.193 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.687 3.215 2.801 1.00 0.00 H new ATOM 377 N GLY A 28 6.194 7.752 1.924 1.00 0.00 N ATOM 378 CA GLY A 28 7.016 8.788 1.327 1.00 0.00 C ATOM 379 C GLY A 28 6.892 8.720 -0.175 1.00 0.00 C ATOM 380 O GLY A 28 6.573 9.705 -0.838 1.00 0.00 O ATOM 0 H GLY A 28 5.274 8.063 2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.702 9.769 1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.057 8.658 1.624 1.00 0.00 H new ATOM 384 N ILE A 29 7.083 7.520 -0.693 1.00 0.00 N ATOM 385 CA ILE A 29 6.941 7.248 -2.104 1.00 0.00 C ATOM 386 C ILE A 29 5.819 6.228 -2.275 1.00 0.00 C ATOM 387 O ILE A 29 5.539 5.446 -1.351 1.00 0.00 O ATOM 388 CB ILE A 29 8.246 6.715 -2.765 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.514 5.238 -2.416 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.436 7.582 -2.368 1.00 0.00 C ATOM 391 CD1 ILE A 29 8.939 4.986 -0.984 1.00 0.00 C ATOM 0 H ILE A 29 7.343 6.704 -0.139 1.00 0.00 H new ATOM 0 HA ILE A 29 6.711 8.187 -2.607 1.00 0.00 H new ATOM 0 HB ILE A 29 8.108 6.771 -3.845 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.610 4.663 -2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.289 4.858 -3.082 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.340 7.196 -2.838 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.265 8.607 -2.697 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.554 7.564 -1.285 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.104 3.919 -0.836 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.862 5.528 -0.778 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.157 5.330 -0.307 1.00 0.00 H new ATOM 403 N PRO A 30 5.138 6.236 -3.426 1.00 0.00 N ATOM 404 CA PRO A 30 4.042 5.314 -3.696 1.00 0.00 C ATOM 405 C PRO A 30 4.567 3.925 -4.037 1.00 0.00 C ATOM 406 O PRO A 30 5.402 3.772 -4.928 1.00 0.00 O ATOM 407 CB PRO A 30 3.322 5.931 -4.907 1.00 0.00 C ATOM 408 CG PRO A 30 3.992 7.246 -5.158 1.00 0.00 C ATOM 409 CD PRO A 30 5.362 7.143 -4.553 1.00 0.00 C ATOM 0 HA PRO A 30 3.386 5.187 -2.835 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.398 5.281 -5.779 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.260 6.067 -4.702 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.053 7.453 -6.226 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.428 8.062 -4.707 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.089 6.742 -5.259 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.736 8.113 -4.226 1.00 0.00 H new