USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 215 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 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Set 1.1: A 19 SER OG : rot -21:sc= 0.993 USER MOD Set 1.2: A 21 LYS NZ :NH3+ 178:sc= 0.522 (180deg=-0.425) USER MOD Single : A 1 CYS N :NH3+ -170:sc= -0.0317 (180deg=-0.0457) USER MOD Single : A 4 SER OG : rot 39:sc= 0.0367 USER MOD Single : A 7 MET CE :methyl -108:sc= -0.624 (180deg=-0.81) USER MOD Single : A 9 SER OG : rot -58:sc= 0.328 USER MOD Single : A 13 THR OG1 : rot -102:sc= 1.1 USER MOD Single : A 22 ASN : amide:sc= -0.896 K(o=-0.9,f=-1.8) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.15) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 38:sc= 0.143 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.516 2.671 -4.351 1.00 0.00 N ATOM 2 CA CYS A 1 4.042 1.313 -4.325 1.00 0.00 C ATOM 3 C CYS A 1 3.421 0.463 -5.420 1.00 0.00 C ATOM 4 O CYS A 1 3.716 -0.725 -5.529 1.00 0.00 O ATOM 5 CB CYS A 1 3.771 0.675 -2.964 1.00 0.00 C ATOM 6 SG CYS A 1 4.721 1.414 -1.604 1.00 0.00 S ATOM 0 H3 CYS A 1 4.074 3.272 -3.711 1.00 0.00 H new ATOM 0 HA CYS A 1 5.117 1.364 -4.498 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.708 0.759 -2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.002 -0.389 -3.020 1.00 0.00 H new ATOM 11 N GLY A 2 2.552 1.075 -6.221 1.00 0.00 N ATOM 12 CA GLY A 2 1.892 0.340 -7.291 1.00 0.00 C ATOM 13 C GLY A 2 1.071 -0.806 -6.736 1.00 0.00 C ATOM 14 O GLY A 2 1.016 -1.890 -7.309 1.00 0.00 O ATOM 0 H GLY A 2 2.293 2.059 -6.151 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.248 1.014 -7.856 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.638 -0.045 -7.986 1.00 0.00 H new ATOM 18 N GLU A 3 0.452 -0.539 -5.600 1.00 0.00 N ATOM 19 CA GLU A 3 -0.368 -1.502 -4.890 1.00 0.00 C ATOM 20 C GLU A 3 -1.556 -0.757 -4.297 1.00 0.00 C ATOM 21 O GLU A 3 -1.441 0.435 -3.984 1.00 0.00 O ATOM 22 CB GLU A 3 0.486 -2.171 -3.800 1.00 0.00 C ATOM 23 CG GLU A 3 -0.291 -2.945 -2.746 1.00 0.00 C ATOM 24 CD GLU A 3 -0.891 -4.235 -3.251 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.724 -4.179 -4.178 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.536 -5.298 -2.695 1.00 0.00 O ATOM 0 H GLU A 3 0.506 0.369 -5.138 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.739 -2.284 -5.553 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.190 -2.851 -4.280 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.075 -1.402 -3.301 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.372 -3.167 -1.910 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.089 -2.312 -2.359 1.00 0.00 H new ATOM 33 N SER A 4 -2.691 -1.418 -4.162 1.00 0.00 N ATOM 34 CA SER A 4 -3.868 -0.754 -3.629 1.00 0.00 C ATOM 35 C SER A 4 -4.612 -1.611 -2.615 1.00 0.00 C ATOM 36 O SER A 4 -4.925 -2.774 -2.863 1.00 0.00 O ATOM 37 CB SER A 4 -4.804 -0.357 -4.773 1.00 0.00 C ATOM 38 OG SER A 4 -5.099 -1.468 -5.603 1.00 0.00 O ATOM 0 H SER A 4 -2.824 -2.399 -4.409 1.00 0.00 H new ATOM 0 HA SER A 4 -3.528 0.138 -3.103 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.729 0.051 -4.365 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.342 0.432 -5.367 1.00 0.00 H new ATOM 0 HG SER A 4 -5.214 -2.268 -5.049 1.00 0.00 H new ATOM 44 N CYS A 5 -4.927 -1.001 -1.485 1.00 0.00 N ATOM 45 CA CYS A 5 -5.670 -1.662 -0.425 1.00 0.00 C ATOM 46 C CYS A 5 -7.150 -1.319 -0.551 1.00 0.00 C ATOM 47 O CYS A 5 -7.851 -1.123 0.441 1.00 0.00 O ATOM 48 CB CYS A 5 -5.132 -1.235 0.944 1.00 0.00 C ATOM 49 SG CYS A 5 -4.740 0.540 1.068 1.00 0.00 S ATOM 0 H CYS A 5 -4.675 -0.035 -1.276 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.548 -2.741 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.868 -1.488 1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.233 -1.811 1.165 1.00 0.00 H new ATOM 54 N ALA A 6 -7.602 -1.231 -1.795 1.00 0.00 N ATOM 55 CA ALA A 6 -8.989 -0.892 -2.108 1.00 0.00 C ATOM 56 C ALA A 6 -9.967 -1.934 -1.583 1.00 0.00 C ATOM 57 O ALA A 6 -11.050 -1.602 -1.110 1.00 0.00 O ATOM 58 CB ALA A 6 -9.159 -0.731 -3.612 1.00 0.00 C ATOM 0 H ALA A 6 -7.020 -1.392 -2.617 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.215 0.050 -1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.195 -0.479 -3.836 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.506 0.066 -3.969 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.897 -1.665 -4.110 1.00 0.00 H new ATOM 64 N MET A 7 -9.579 -3.190 -1.689 1.00 0.00 N ATOM 65 CA MET A 7 -10.425 -4.292 -1.238 1.00 0.00 C ATOM 66 C MET A 7 -10.162 -4.597 0.223 1.00 0.00 C ATOM 67 O MET A 7 -11.052 -4.521 1.068 1.00 0.00 O ATOM 68 CB MET A 7 -10.149 -5.542 -2.072 1.00 0.00 C ATOM 69 CG MET A 7 -11.139 -6.670 -1.831 1.00 0.00 C ATOM 70 SD MET A 7 -10.762 -8.147 -2.796 1.00 0.00 S ATOM 71 CE MET A 7 -9.153 -8.586 -2.141 1.00 0.00 C ATOM 0 H MET A 7 -8.684 -3.479 -2.083 1.00 0.00 H new ATOM 0 HA MET A 7 -11.467 -3.996 -1.360 1.00 0.00 H new ATOM 0 HB2 MET A 7 -10.167 -5.274 -3.128 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.143 -5.900 -1.851 1.00 0.00 H new ATOM 0 HG2 MET A 7 -11.142 -6.925 -0.771 1.00 0.00 H new ATOM 0 HG3 MET A 7 -12.143 -6.326 -2.079 1.00 0.00 H new ATOM 0 HE1 MET A 7 -8.386 -8.370 -2.885 1.00 0.00 H new ATOM 0 HE2 MET A 7 -8.957 -8.006 -1.239 1.00 0.00 H new ATOM 0 HE3 MET A 7 -9.136 -9.649 -1.900 1.00 0.00 H new ATOM 81 N ILE A 8 -8.923 -4.934 0.506 1.00 0.00 N ATOM 82 CA ILE A 8 -8.503 -5.245 1.861 1.00 0.00 C ATOM 83 C ILE A 8 -7.479 -4.223 2.327 1.00 0.00 C ATOM 84 O ILE A 8 -6.610 -3.824 1.558 1.00 0.00 O ATOM 85 CB ILE A 8 -7.904 -6.667 1.971 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.778 -6.861 0.947 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.993 -7.713 1.782 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.070 -8.195 1.065 1.00 0.00 C ATOM 0 H ILE A 8 -8.180 -5.001 -0.189 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.387 -5.208 2.497 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.478 -6.789 2.967 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.192 -6.767 -0.057 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.048 -6.060 1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.558 -8.709 1.862 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.756 -7.587 2.551 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.446 -7.593 0.798 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.287 -8.260 0.309 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.625 -8.285 2.056 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.787 -9.002 0.915 1.00 0.00 H new ATOM 100 N SER A 9 -7.590 -3.798 3.578 1.00 0.00 N ATOM 101 CA SER A 9 -6.674 -2.811 4.144 1.00 0.00 C ATOM 102 C SER A 9 -5.327 -3.449 4.486 1.00 0.00 C ATOM 103 O SER A 9 -4.802 -3.281 5.587 1.00 0.00 O ATOM 104 CB SER A 9 -7.303 -2.169 5.386 1.00 0.00 C ATOM 105 OG SER A 9 -6.508 -1.110 5.885 1.00 0.00 O ATOM 0 H SER A 9 -8.309 -4.122 4.225 1.00 0.00 H new ATOM 0 HA SER A 9 -6.494 -2.035 3.400 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.296 -1.794 5.139 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.432 -2.925 6.161 1.00 0.00 H new ATOM 0 HG SER A 9 -5.612 -1.446 6.098 1.00 0.00 H new ATOM 111 N PHE A 10 -4.780 -4.168 3.523 1.00 0.00 N ATOM 112 CA PHE A 10 -3.497 -4.827 3.672 1.00 0.00 C ATOM 113 C PHE A 10 -2.836 -4.946 2.309 1.00 0.00 C ATOM 114 O PHE A 10 -3.382 -5.564 1.393 1.00 0.00 O ATOM 115 CB PHE A 10 -3.661 -6.214 4.302 1.00 0.00 C ATOM 116 CG PHE A 10 -2.364 -6.955 4.473 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.294 -6.367 5.131 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.214 -8.238 3.972 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.099 -7.046 5.285 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.023 -8.922 4.124 1.00 0.00 C ATOM 121 CZ PHE A 10 0.035 -8.324 4.780 1.00 0.00 C ATOM 0 H PHE A 10 -5.216 -4.311 2.612 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.870 -4.231 4.335 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.140 -6.107 5.275 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.331 -6.809 3.681 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.395 -5.368 5.528 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.038 -8.709 3.456 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.727 -6.578 5.799 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.920 -9.922 3.731 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.967 -8.856 4.898 1.00 0.00 H new ATOM 131 N CYS A 11 -1.673 -4.346 2.184 1.00 0.00 N ATOM 132 CA CYS A 11 -0.926 -4.370 0.940 1.00 0.00 C ATOM 133 C CYS A 11 0.100 -5.488 0.965 1.00 0.00 C ATOM 134 O CYS A 11 0.745 -5.719 1.989 1.00 0.00 O ATOM 135 CB CYS A 11 -0.207 -3.039 0.735 1.00 0.00 C ATOM 136 SG CYS A 11 -1.243 -1.566 1.017 1.00 0.00 S ATOM 0 H CYS A 11 -1.218 -3.829 2.936 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.626 -4.538 0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.651 -2.997 1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.182 -3.004 -0.283 1.00 0.00 H new ATOM 141 N PHE A 12 0.280 -6.165 -0.158 1.00 0.00 N ATOM 142 CA PHE A 12 1.263 -7.233 -0.238 1.00 0.00 C ATOM 143 C PHE A 12 2.659 -6.650 -0.033 1.00 0.00 C ATOM 144 O PHE A 12 3.527 -7.263 0.584 1.00 0.00 O ATOM 145 CB PHE A 12 1.174 -7.946 -1.590 1.00 0.00 C ATOM 146 CG PHE A 12 2.105 -9.121 -1.720 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.127 -10.115 -0.753 1.00 0.00 C ATOM 148 CD2 PHE A 12 2.952 -9.231 -2.810 1.00 0.00 C ATOM 149 CE1 PHE A 12 2.981 -11.195 -0.871 1.00 0.00 C ATOM 150 CE2 PHE A 12 3.807 -10.311 -2.933 1.00 0.00 C ATOM 151 CZ PHE A 12 3.822 -11.294 -1.962 1.00 0.00 C ATOM 0 H PHE A 12 -0.237 -5.996 -1.021 1.00 0.00 H new ATOM 0 HA PHE A 12 1.060 -7.966 0.543 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.150 -8.287 -1.744 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.394 -7.231 -2.383 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.470 -10.044 0.101 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.945 -8.466 -3.572 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.991 -11.961 -0.110 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.463 -10.386 -3.788 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.490 -12.138 -2.056 1.00 0.00 H new ATOM 161 N THR A 13 2.861 -5.452 -0.565 1.00 0.00 N ATOM 162 CA THR A 13 4.141 -4.767 -0.464 1.00 0.00 C ATOM 163 C THR A 13 4.290 -3.989 0.856 1.00 0.00 C ATOM 164 O THR A 13 5.321 -3.362 1.100 1.00 0.00 O ATOM 165 CB THR A 13 4.343 -3.817 -1.668 1.00 0.00 C ATOM 166 OG1 THR A 13 5.645 -3.221 -1.635 1.00 0.00 O ATOM 167 CG2 THR A 13 3.282 -2.727 -1.683 1.00 0.00 C ATOM 0 H THR A 13 2.147 -4.931 -1.075 1.00 0.00 H new ATOM 0 HA THR A 13 4.914 -5.536 -0.476 1.00 0.00 H new ATOM 0 HB THR A 13 4.250 -4.412 -2.576 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.575 -2.299 -1.309 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.445 -2.072 -2.539 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.294 -3.182 -1.758 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.345 -2.145 -0.763 1.00 0.00 H new ATOM 175 N GLU A 14 3.274 -4.034 1.714 1.00 0.00 N ATOM 176 CA GLU A 14 3.345 -3.327 2.999 1.00 0.00 C ATOM 177 C GLU A 14 4.448 -3.886 3.872 1.00 0.00 C ATOM 178 O GLU A 14 5.237 -3.146 4.449 1.00 0.00 O ATOM 179 CB GLU A 14 2.022 -3.394 3.748 1.00 0.00 C ATOM 180 CG GLU A 14 1.184 -2.162 3.524 1.00 0.00 C ATOM 181 CD GLU A 14 -0.052 -2.112 4.390 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.848 -3.066 4.339 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.239 -1.098 5.095 1.00 0.00 O ATOM 0 H GLU A 14 2.404 -4.542 1.552 1.00 0.00 H new ATOM 0 HA GLU A 14 3.565 -2.284 2.773 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.466 -4.274 3.425 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.215 -3.513 4.814 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.791 -1.278 3.719 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.887 -2.119 2.476 1.00 0.00 H new ATOM 190 N VAL A 15 4.489 -5.200 3.948 1.00 0.00 N ATOM 191 CA VAL A 15 5.495 -5.906 4.741 1.00 0.00 C ATOM 192 C VAL A 15 6.916 -5.509 4.316 1.00 0.00 C ATOM 193 O VAL A 15 7.855 -5.571 5.108 1.00 0.00 O ATOM 194 CB VAL A 15 5.313 -7.441 4.634 1.00 0.00 C ATOM 195 CG1 VAL A 15 5.526 -7.925 3.207 1.00 0.00 C ATOM 196 CG2 VAL A 15 6.240 -8.170 5.596 1.00 0.00 C ATOM 0 H VAL A 15 3.832 -5.814 3.467 1.00 0.00 H new ATOM 0 HA VAL A 15 5.354 -5.614 5.782 1.00 0.00 H new ATOM 0 HB VAL A 15 4.285 -7.671 4.915 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.391 -9.006 3.165 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.803 -7.444 2.548 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.536 -7.673 2.884 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.091 -9.246 5.500 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.275 -7.924 5.360 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.018 -7.863 6.618 1.00 0.00 H new ATOM 206 N ILE A 16 7.057 -5.094 3.059 1.00 0.00 N ATOM 207 CA ILE A 16 8.347 -4.679 2.520 1.00 0.00 C ATOM 208 C ILE A 16 8.743 -3.299 3.043 1.00 0.00 C ATOM 209 O ILE A 16 9.924 -2.991 3.200 1.00 0.00 O ATOM 210 CB ILE A 16 8.322 -4.661 0.973 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.864 -6.019 0.426 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.688 -4.296 0.407 1.00 0.00 C ATOM 213 CD1 ILE A 16 8.756 -7.177 0.832 1.00 0.00 C ATOM 0 H ILE A 16 6.287 -5.037 2.392 1.00 0.00 H new ATOM 0 HA ILE A 16 9.088 -5.406 2.852 1.00 0.00 H new ATOM 0 HB ILE A 16 7.609 -3.899 0.658 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.849 -6.216 0.772 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.825 -5.967 -0.662 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.641 -4.291 -0.682 1.00 0.00 H new ATOM 0 HG22 ILE A 16 9.977 -3.307 0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.425 -5.029 0.735 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.367 -8.102 0.407 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.767 -7.005 0.462 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.776 -7.257 1.919 1.00 0.00 H new ATOM 225 N GLY A 17 7.743 -2.480 3.314 1.00 0.00 N ATOM 226 CA GLY A 17 7.990 -1.141 3.819 1.00 0.00 C ATOM 227 C GLY A 17 6.837 -0.196 3.543 1.00 0.00 C ATOM 228 O GLY A 17 6.696 0.837 4.197 1.00 0.00 O ATOM 0 H GLY A 17 6.758 -2.716 3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.168 -1.188 4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.897 -0.745 3.363 1.00 0.00 H new ATOM 232 N CYS A 18 6.021 -0.543 2.556 1.00 0.00 N ATOM 233 CA CYS A 18 4.877 0.277 2.167 1.00 0.00 C ATOM 234 C CYS A 18 3.804 0.306 3.252 1.00 0.00 C ATOM 235 O CYS A 18 3.851 -0.461 4.208 1.00 0.00 O ATOM 236 CB CYS A 18 4.273 -0.256 0.870 1.00 0.00 C ATOM 237 SG CYS A 18 5.398 -0.185 -0.556 1.00 0.00 S ATOM 0 H CYS A 18 6.131 -1.394 2.005 1.00 0.00 H new ATOM 0 HA CYS A 18 5.237 1.295 2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.963 -1.290 1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.374 0.315 0.639 1.00 0.00 H new ATOM 242 N SER A 19 2.831 1.191 3.085 1.00 0.00 N ATOM 243 CA SER A 19 1.741 1.315 4.037 1.00 0.00 C ATOM 244 C SER A 19 0.462 1.749 3.327 1.00 0.00 C ATOM 245 O SER A 19 0.484 2.675 2.505 1.00 0.00 O ATOM 246 CB SER A 19 2.104 2.329 5.127 1.00 0.00 C ATOM 247 OG SER A 19 2.440 3.593 4.562 1.00 0.00 O ATOM 0 H SER A 19 2.776 1.835 2.296 1.00 0.00 H new ATOM 0 HA SER A 19 1.573 0.342 4.500 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.265 2.446 5.813 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.944 1.954 5.711 1.00 0.00 H new ATOM 0 HG SER A 19 2.698 3.474 3.624 1.00 0.00 H new ATOM 253 N CYS A 20 -0.641 1.085 3.646 1.00 0.00 N ATOM 254 CA CYS A 20 -1.932 1.402 3.053 1.00 0.00 C ATOM 255 C CYS A 20 -2.310 2.839 3.393 1.00 0.00 C ATOM 256 O CYS A 20 -2.126 3.289 4.531 1.00 0.00 O ATOM 257 CB CYS A 20 -3.009 0.433 3.559 1.00 0.00 C ATOM 258 SG CYS A 20 -4.707 0.882 3.066 1.00 0.00 S ATOM 0 H CYS A 20 -0.666 0.318 4.318 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.861 1.297 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.787 -0.567 3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.958 0.387 4.647 1.00 0.00 H new ATOM 263 N LYS A 21 -2.796 3.582 2.411 1.00 0.00 N ATOM 264 CA LYS A 21 -3.151 4.963 2.644 1.00 0.00 C ATOM 265 C LYS A 21 -4.258 5.383 1.693 1.00 0.00 C ATOM 266 O LYS A 21 -4.062 5.406 0.483 1.00 0.00 O ATOM 267 CB LYS A 21 -1.909 5.828 2.449 1.00 0.00 C ATOM 268 CG LYS A 21 -1.857 7.045 3.351 1.00 0.00 C ATOM 269 CD LYS A 21 -0.440 7.597 3.448 1.00 0.00 C ATOM 270 CE LYS A 21 0.602 6.485 3.587 1.00 0.00 C ATOM 271 NZ LYS A 21 0.301 5.541 4.706 1.00 0.00 N ATOM 0 H LYS A 21 -2.950 3.253 1.458 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.519 5.088 3.662 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.023 5.219 2.627 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.867 6.156 1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.525 7.815 2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.216 6.780 4.345 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.221 8.190 2.560 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.370 8.268 4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.657 5.927 2.652 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.583 6.932 3.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.021 4.791 4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.309 6.058 5.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.637 5.116 4.559 1.00 0.00 H new ATOM 285 N ASN A 22 -5.419 5.703 2.256 1.00 0.00 N ATOM 286 CA ASN A 22 -6.595 6.117 1.481 1.00 0.00 C ATOM 287 C ASN A 22 -6.805 5.237 0.243 1.00 0.00 C ATOM 288 O ASN A 22 -7.013 5.743 -0.865 1.00 0.00 O ATOM 289 CB ASN A 22 -6.561 7.618 1.101 1.00 0.00 C ATOM 290 CG ASN A 22 -5.273 8.086 0.437 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.254 8.285 1.097 1.00 0.00 O ATOM 292 ND2 ASN A 22 -5.311 8.264 -0.875 1.00 0.00 N ATOM 0 H ASN A 22 -5.576 5.684 3.264 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.453 5.975 2.138 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.394 7.826 0.430 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.723 8.209 2.002 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.477 8.576 -1.372 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.175 8.089 -1.389 1.00 0.00 H new ATOM 299 N LYS A 23 -6.761 3.912 0.466 1.00 0.00 N ATOM 300 CA LYS A 23 -6.962 2.897 -0.584 1.00 0.00 C ATOM 301 C LYS A 23 -5.700 2.632 -1.424 1.00 0.00 C ATOM 302 O LYS A 23 -5.594 1.592 -2.073 1.00 0.00 O ATOM 303 CB LYS A 23 -8.163 3.271 -1.477 1.00 0.00 C ATOM 304 CG LYS A 23 -8.230 2.541 -2.809 1.00 0.00 C ATOM 305 CD LYS A 23 -9.396 3.028 -3.656 1.00 0.00 C ATOM 306 CE LYS A 23 -9.254 4.502 -4.007 1.00 0.00 C ATOM 307 NZ LYS A 23 -10.391 4.983 -4.839 1.00 0.00 N ATOM 0 H LYS A 23 -6.584 3.512 1.387 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.182 1.959 -0.074 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.082 3.072 -0.925 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.132 4.343 -1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.297 2.689 -3.353 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.330 1.470 -2.633 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.453 2.439 -4.571 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.330 2.870 -3.117 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.199 5.090 -3.091 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.318 4.660 -4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.259 5.991 -5.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.428 4.438 -5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.281 4.856 -4.317 1.00 0.00 H new ATOM 321 N VAL A 24 -4.741 3.543 -1.415 1.00 0.00 N ATOM 322 CA VAL A 24 -3.521 3.338 -2.190 1.00 0.00 C ATOM 323 C VAL A 24 -2.316 3.113 -1.277 1.00 0.00 C ATOM 324 O VAL A 24 -2.135 3.804 -0.281 1.00 0.00 O ATOM 325 CB VAL A 24 -3.238 4.527 -3.135 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.110 4.192 -4.101 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.496 4.923 -3.896 1.00 0.00 C ATOM 0 H VAL A 24 -4.777 4.417 -0.891 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.680 2.445 -2.795 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.926 5.376 -2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.928 5.043 -4.757 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.204 3.967 -3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.390 3.326 -4.700 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.273 5.762 -4.555 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.844 4.077 -4.490 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.273 5.213 -3.189 1.00 0.00 H new ATOM 337 N CYS A 25 -1.502 2.131 -1.607 1.00 0.00 N ATOM 338 CA CYS A 25 -0.330 1.815 -0.806 1.00 0.00 C ATOM 339 C CYS A 25 0.852 2.714 -1.177 1.00 0.00 C ATOM 340 O CYS A 25 1.263 2.778 -2.343 1.00 0.00 O ATOM 341 CB CYS A 25 0.016 0.347 -0.996 1.00 0.00 C ATOM 342 SG CYS A 25 -1.436 -0.742 -0.822 1.00 0.00 S ATOM 0 H CYS A 25 -1.628 1.535 -2.425 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.552 1.999 0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.456 0.206 -1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.772 0.058 -0.266 1.00 0.00 H new ATOM 347 N TYR A 26 1.392 3.408 -0.177 1.00 0.00 N ATOM 348 CA TYR A 26 2.518 4.310 -0.390 1.00 0.00 C ATOM 349 C TYR A 26 3.674 4.003 0.554 1.00 0.00 C ATOM 350 O TYR A 26 3.472 3.584 1.697 1.00 0.00 O ATOM 351 CB TYR A 26 2.110 5.772 -0.176 1.00 0.00 C ATOM 352 CG TYR A 26 1.128 6.318 -1.187 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.567 6.841 -2.395 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.236 6.318 -0.929 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.676 7.349 -3.319 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.134 6.827 -1.846 1.00 0.00 C ATOM 357 CZ TYR A 26 -0.673 7.340 -3.039 1.00 0.00 C ATOM 358 OH TYR A 26 -1.564 7.846 -3.957 1.00 0.00 O ATOM 0 H TYR A 26 1.067 3.362 0.789 1.00 0.00 H new ATOM 0 HA TYR A 26 2.837 4.158 -1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.676 5.870 0.819 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.008 6.390 -0.194 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.624 6.851 -2.616 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.601 5.913 0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 26 1.034 7.751 -4.255 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.192 6.823 -1.629 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.476 7.764 -3.607 1.00 0.00 H new ATOM 368 N LEU A 27 4.876 4.266 0.073 1.00 0.00 N ATOM 369 CA LEU A 27 6.095 4.088 0.839 1.00 0.00 C ATOM 370 C LEU A 27 6.841 5.409 0.791 1.00 0.00 C ATOM 371 O LEU A 27 7.393 5.774 -0.244 1.00 0.00 O ATOM 372 CB LEU A 27 6.957 2.960 0.247 1.00 0.00 C ATOM 373 CG LEU A 27 8.004 2.337 1.186 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.614 1.101 0.543 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.102 3.329 1.539 1.00 0.00 C ATOM 0 H LEU A 27 5.034 4.614 -0.873 1.00 0.00 H new ATOM 0 HA LEU A 27 5.865 3.806 1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.293 2.168 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.473 3.349 -0.631 1.00 0.00 H new ATOM 0 HG LEU A 27 7.495 2.056 2.108 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.354 0.668 1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.831 0.369 0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.095 1.379 -0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.823 2.853 2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.607 3.652 0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.664 4.194 2.038 1.00 0.00 H new ATOM 387 N ASN A 28 6.811 6.139 1.898 1.00 0.00 N ATOM 388 CA ASN A 28 7.453 7.450 1.981 1.00 0.00 C ATOM 389 C ASN A 28 6.857 8.378 0.920 1.00 0.00 C ATOM 390 O ASN A 28 7.572 9.084 0.209 1.00 0.00 O ATOM 391 CB ASN A 28 8.976 7.330 1.811 1.00 0.00 C ATOM 392 CG ASN A 28 9.708 8.610 2.170 1.00 0.00 C ATOM 393 OD1 ASN A 28 9.609 9.102 3.292 1.00 0.00 O ATOM 394 ND2 ASN A 28 10.450 9.158 1.220 1.00 0.00 N ATOM 0 H ASN A 28 6.347 5.846 2.757 1.00 0.00 H new ATOM 0 HA ASN A 28 7.267 7.873 2.968 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.344 6.518 2.437 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.202 7.064 0.778 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.965 10.019 1.407 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.507 8.720 0.301 1.00 0.00 H new ATOM 401 N SER A 29 5.524 8.339 0.823 1.00 0.00 N ATOM 402 CA SER A 29 4.756 9.143 -0.134 1.00 0.00 C ATOM 403 C SER A 29 4.922 8.651 -1.578 1.00 0.00 C ATOM 404 O SER A 29 4.294 9.179 -2.494 1.00 0.00 O ATOM 405 CB SER A 29 5.133 10.624 -0.023 1.00 0.00 C ATOM 406 OG SER A 29 4.983 11.082 1.312 1.00 0.00 O ATOM 0 H SER A 29 4.942 7.743 1.412 1.00 0.00 H new ATOM 0 HA SER A 29 3.704 9.026 0.125 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.163 10.767 -0.348 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.504 11.215 -0.688 1.00 0.00 H new ATOM 0 HG SER A 29 5.230 12.029 1.363 1.00 0.00 H new ATOM 412 N ILE A 30 5.753 7.635 -1.779 1.00 0.00 N ATOM 413 CA ILE A 30 5.975 7.087 -3.110 1.00 0.00 C ATOM 414 C ILE A 30 4.972 5.973 -3.402 1.00 0.00 C ATOM 415 O ILE A 30 4.720 5.118 -2.553 1.00 0.00 O ATOM 416 CB ILE A 30 7.413 6.541 -3.261 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.432 7.634 -2.918 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.646 6.018 -4.673 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.867 7.151 -2.912 1.00 0.00 C ATOM 0 H ILE A 30 6.283 7.175 -1.038 1.00 0.00 H new ATOM 0 HA ILE A 30 5.836 7.897 -3.826 1.00 0.00 H new ATOM 0 HB ILE A 30 7.543 5.711 -2.566 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.335 8.447 -3.638 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.193 8.046 -1.938 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.664 5.639 -4.757 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.941 5.214 -4.884 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.500 6.827 -5.389 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.529 7.980 -2.661 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.981 6.359 -2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.125 6.766 -3.898 1.00 0.00 H new ATOM 431 N SER A 31 4.400 5.993 -4.602 1.00 0.00 N ATOM 432 CA SER A 31 3.430 4.991 -5.016 1.00 0.00 C ATOM 433 C SER A 31 4.075 3.615 -5.090 1.00 0.00 C ATOM 434 O SER A 31 5.060 3.419 -5.800 1.00 0.00 O ATOM 435 CB SER A 31 2.850 5.379 -6.375 1.00 0.00 C ATOM 436 OG SER A 31 3.884 5.706 -7.288 1.00 0.00 O ATOM 0 H SER A 31 4.596 6.701 -5.310 1.00 0.00 H new ATOM 0 HA SER A 31 2.628 4.948 -4.279 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.256 4.555 -6.771 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.178 6.229 -6.259 1.00 0.00 H new ATOM 0 HG SER A 31 4.643 5.101 -7.153 1.00 0.00 H new