USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 19 HIS HD1 : A 19 HIS ND1 : A 26 ZNZN :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.0591 (180deg=-0.121) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -155:sc= -0.0656 (180deg=-0.413) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -5.42! C(o=-5.4!,f=-8.4!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.927 4.700 3.691 1.00 0.00 N ATOM 2 CA ALA A 1 -1.869 3.306 4.204 1.00 0.00 C ATOM 3 C ALA A 1 -2.569 2.342 3.252 1.00 0.00 C ATOM 4 O ALA A 1 -3.398 2.750 2.439 1.00 0.00 O ATOM 5 CB ALA A 1 -2.497 3.229 5.588 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.972 5.011 3.422 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.550 4.738 2.859 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.300 5.327 4.432 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.821 3.013 4.273 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.448 2.203 5.953 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.954 3.883 6.271 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.539 3.546 5.533 1.00 0.00 H new ATOM 13 N VAL A 2 -2.229 1.062 3.360 1.00 0.00 N ATOM 14 CA VAL A 2 -2.824 0.040 2.508 1.00 0.00 C ATOM 15 C VAL A 2 -4.340 -0.004 2.679 1.00 0.00 C ATOM 16 O VAL A 2 -5.069 -0.347 1.749 1.00 0.00 O ATOM 17 CB VAL A 2 -2.239 -1.355 2.812 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.544 -1.765 4.246 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.773 -2.387 1.830 1.00 0.00 C ATOM 0 H VAL A 2 -1.545 0.708 4.029 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.587 0.307 1.478 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.156 -1.304 2.696 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.123 -2.751 4.440 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.104 -1.041 4.933 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.623 -1.796 4.394 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.348 -3.364 2.062 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.859 -2.436 1.908 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.495 -2.102 0.815 1.00 0.00 H new ATOM 29 N SER A 3 -4.807 0.348 3.872 1.00 0.00 N ATOM 30 CA SER A 3 -6.235 0.351 4.163 1.00 0.00 C ATOM 31 C SER A 3 -6.961 1.394 3.320 1.00 0.00 C ATOM 32 O SER A 3 -8.127 1.219 2.965 1.00 0.00 O ATOM 33 CB SER A 3 -6.474 0.625 5.649 1.00 0.00 C ATOM 34 OG SER A 3 -7.568 -0.131 6.139 1.00 0.00 O ATOM 0 H SER A 3 -4.217 0.635 4.653 1.00 0.00 H new ATOM 0 HA SER A 3 -6.632 -0.633 3.913 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.576 0.380 6.216 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.666 1.687 5.800 1.00 0.00 H new ATOM 0 HG SER A 3 -7.698 0.061 7.091 1.00 0.00 H new ATOM 40 N ALA A 4 -6.264 2.480 3.001 1.00 0.00 N ATOM 41 CA ALA A 4 -6.844 3.551 2.199 1.00 0.00 C ATOM 42 C ALA A 4 -6.245 3.580 0.794 1.00 0.00 C ATOM 43 O ALA A 4 -6.307 4.598 0.106 1.00 0.00 O ATOM 44 CB ALA A 4 -6.641 4.893 2.887 1.00 0.00 C ATOM 0 H ALA A 4 -5.298 2.641 3.285 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.913 3.358 2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.079 5.684 2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.124 4.878 3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.575 5.080 3.013 1.00 0.00 H new ATOM 50 N CYS A 5 -5.667 2.459 0.373 1.00 0.00 N ATOM 51 CA CYS A 5 -5.060 2.363 -0.949 1.00 0.00 C ATOM 52 C CYS A 5 -6.128 2.202 -2.025 1.00 0.00 C ATOM 53 O CYS A 5 -7.086 1.447 -1.857 1.00 0.00 O ATOM 54 CB CYS A 5 -4.085 1.185 -1.000 1.00 0.00 C ATOM 55 SG CYS A 5 -3.303 0.929 -2.623 1.00 0.00 S ATOM 0 H CYS A 5 -5.607 1.605 0.928 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.513 3.286 -1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.305 1.342 -0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.617 0.276 -0.719 1.00 0.00 H new ATOM 60 N ALA A 6 -5.954 2.916 -3.133 1.00 0.00 N ATOM 61 CA ALA A 6 -6.900 2.853 -4.239 1.00 0.00 C ATOM 62 C ALA A 6 -6.469 1.819 -5.275 1.00 0.00 C ATOM 63 O ALA A 6 -7.289 1.320 -6.045 1.00 0.00 O ATOM 64 CB ALA A 6 -7.045 4.222 -4.886 1.00 0.00 C ATOM 0 H ALA A 6 -5.166 3.545 -3.288 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.867 2.546 -3.840 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.755 4.161 -5.711 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.408 4.937 -4.147 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.077 4.550 -5.264 1.00 0.00 H new ATOM 70 N LEU A 7 -5.177 1.502 -5.292 1.00 0.00 N ATOM 71 CA LEU A 7 -4.643 0.528 -6.237 1.00 0.00 C ATOM 72 C LEU A 7 -5.118 -0.884 -5.896 1.00 0.00 C ATOM 73 O LEU A 7 -5.068 -1.299 -4.738 1.00 0.00 O ATOM 74 CB LEU A 7 -3.114 0.576 -6.241 1.00 0.00 C ATOM 75 CG LEU A 7 -2.506 1.737 -7.029 1.00 0.00 C ATOM 76 CD1 LEU A 7 -1.330 2.339 -6.276 1.00 0.00 C ATOM 77 CD2 LEU A 7 -2.073 1.273 -8.412 1.00 0.00 C ATOM 0 H LEU A 7 -4.482 1.905 -4.663 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.012 0.785 -7.230 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.765 0.634 -5.210 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.737 -0.360 -6.653 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.268 2.508 -7.146 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.912 3.163 -6.854 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.669 2.709 -5.308 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.566 1.577 -6.126 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.643 2.112 -8.959 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.328 0.483 -8.314 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.938 0.891 -8.955 1.00 0.00 H new ATOM 89 N PRO A 8 -5.587 -1.645 -6.902 1.00 0.00 N ATOM 90 CA PRO A 8 -6.068 -3.013 -6.698 1.00 0.00 C ATOM 91 C PRO A 8 -4.926 -4.014 -6.560 1.00 0.00 C ATOM 92 O PRO A 8 -3.962 -3.980 -7.324 1.00 0.00 O ATOM 93 CB PRO A 8 -6.870 -3.288 -7.968 1.00 0.00 C ATOM 94 CG PRO A 8 -6.202 -2.466 -9.015 1.00 0.00 C ATOM 95 CD PRO A 8 -5.684 -1.234 -8.318 1.00 0.00 C ATOM 0 HA PRO A 8 -6.645 -3.115 -5.779 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.855 -4.347 -8.225 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.915 -3.004 -7.847 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.388 -3.019 -9.483 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.903 -2.200 -9.806 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.715 -0.928 -8.713 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.361 -0.389 -8.444 1.00 0.00 H new ATOM 103 N LYS A 9 -5.041 -4.906 -5.580 1.00 0.00 N ATOM 104 CA LYS A 9 -4.017 -5.917 -5.342 1.00 0.00 C ATOM 105 C LYS A 9 -2.661 -5.270 -5.080 1.00 0.00 C ATOM 106 O LYS A 9 -1.617 -5.848 -5.380 1.00 0.00 O ATOM 107 CB LYS A 9 -3.920 -6.865 -6.539 1.00 0.00 C ATOM 108 CG LYS A 9 -5.044 -7.886 -6.600 1.00 0.00 C ATOM 109 CD LYS A 9 -4.560 -9.213 -7.163 1.00 0.00 C ATOM 110 CE LYS A 9 -5.210 -10.389 -6.453 1.00 0.00 C ATOM 111 NZ LYS A 9 -4.788 -10.481 -5.028 1.00 0.00 N ATOM 0 H LYS A 9 -5.833 -4.949 -4.939 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.303 -6.486 -4.458 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.923 -6.278 -7.458 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.966 -7.390 -6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.452 -8.040 -5.601 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.854 -7.501 -7.219 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.784 -9.261 -8.229 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.477 -9.279 -7.062 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.294 -10.290 -6.505 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.950 -11.313 -6.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.883 -11.464 -4.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.796 -10.181 -4.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.390 -9.863 -4.447 1.00 0.00 H new ATOM 125 N CYS A 10 -2.685 -4.066 -4.517 1.00 0.00 N ATOM 126 CA CYS A 10 -1.458 -3.339 -4.213 1.00 0.00 C ATOM 127 C CYS A 10 -0.629 -4.082 -3.170 1.00 0.00 C ATOM 128 O CYS A 10 0.581 -4.249 -3.326 1.00 0.00 O ATOM 129 CB CYS A 10 -1.788 -1.932 -3.711 1.00 0.00 C ATOM 130 SG CYS A 10 -0.390 -0.767 -3.780 1.00 0.00 S ATOM 0 H CYS A 10 -3.541 -3.573 -4.262 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.872 -3.264 -5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.610 -1.531 -4.303 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.140 -1.999 -2.682 1.00 0.00 H new ATOM 135 N ALA A 11 -1.290 -4.528 -2.106 1.00 0.00 N ATOM 136 CA ALA A 11 -0.615 -5.254 -1.037 1.00 0.00 C ATOM 137 C ALA A 11 -0.002 -6.550 -1.557 1.00 0.00 C ATOM 138 O ALA A 11 -0.505 -7.151 -2.506 1.00 0.00 O ATOM 139 CB ALA A 11 -1.586 -5.545 0.096 1.00 0.00 C ATOM 0 H ALA A 11 -2.292 -4.399 -1.962 1.00 0.00 H new ATOM 0 HA ALA A 11 0.192 -4.627 -0.658 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.069 -6.087 0.888 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.974 -4.607 0.493 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.412 -6.150 -0.279 1.00 0.00 H new ATOM 145 N ALA A 12 1.088 -6.976 -0.927 1.00 0.00 N ATOM 146 CA ALA A 12 1.772 -8.202 -1.325 1.00 0.00 C ATOM 147 C ALA A 12 1.591 -9.299 -0.281 1.00 0.00 C ATOM 148 O ALA A 12 1.653 -10.487 -0.599 1.00 0.00 O ATOM 149 CB ALA A 12 3.251 -7.929 -1.555 1.00 0.00 C ATOM 0 H ALA A 12 1.517 -6.491 -0.139 1.00 0.00 H new ATOM 0 HA ALA A 12 1.327 -8.549 -2.257 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.750 -8.852 -1.851 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.365 -7.185 -2.344 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.699 -7.554 -0.635 1.00 0.00 H new ATOM 155 N ALA A 13 1.368 -8.895 0.965 1.00 0.00 N ATOM 156 CA ALA A 13 1.179 -9.845 2.053 1.00 0.00 C ATOM 157 C ALA A 13 0.714 -9.141 3.323 1.00 0.00 C ATOM 158 O ALA A 13 1.083 -9.529 4.432 1.00 0.00 O ATOM 159 CB ALA A 13 2.467 -10.613 2.314 1.00 0.00 C ATOM 0 H ALA A 13 1.314 -7.916 1.246 1.00 0.00 H new ATOM 0 HA ALA A 13 0.403 -10.550 1.755 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.311 -11.319 3.130 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.756 -11.156 1.414 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.258 -9.914 2.586 1.00 0.00 H new ATOM 165 N ALA A 14 -0.098 -8.101 3.154 1.00 0.00 N ATOM 166 CA ALA A 14 -0.615 -7.340 4.286 1.00 0.00 C ATOM 167 C ALA A 14 0.506 -6.593 5.001 1.00 0.00 C ATOM 168 O ALA A 14 0.731 -6.782 6.197 1.00 0.00 O ATOM 169 CB ALA A 14 -1.346 -8.258 5.256 1.00 0.00 C ATOM 0 H ALA A 14 -0.412 -7.766 2.243 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.322 -6.604 3.903 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.725 -7.674 6.094 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.179 -8.740 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.658 -9.019 5.625 1.00 0.00 H new ATOM 175 N ASN A 15 1.207 -5.742 4.259 1.00 0.00 N ATOM 176 CA ASN A 15 2.305 -4.962 4.820 1.00 0.00 C ATOM 177 C ASN A 15 2.290 -3.542 4.288 1.00 0.00 C ATOM 178 O ASN A 15 2.759 -3.263 3.184 1.00 0.00 O ATOM 179 CB ASN A 15 3.648 -5.627 4.510 1.00 0.00 C ATOM 180 CG ASN A 15 4.698 -5.324 5.561 1.00 0.00 C ATOM 181 OD1 ASN A 15 4.573 -4.365 6.322 1.00 0.00 O ATOM 182 ND2 ASN A 15 5.742 -6.144 5.607 1.00 0.00 N ATOM 0 H ASN A 15 1.035 -5.575 3.268 1.00 0.00 H new ATOM 0 HA ASN A 15 2.172 -4.924 5.901 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.509 -6.706 4.440 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.003 -5.287 3.537 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.481 -5.991 6.293 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.805 -6.927 4.956 1.00 0.00 H new ATOM 189 N VAL A 16 1.747 -2.651 5.101 1.00 0.00 N ATOM 190 CA VAL A 16 1.652 -1.240 4.771 1.00 0.00 C ATOM 191 C VAL A 16 2.957 -0.720 4.166 1.00 0.00 C ATOM 192 O VAL A 16 2.942 0.073 3.224 1.00 0.00 O ATOM 193 CB VAL A 16 1.297 -0.445 6.042 1.00 0.00 C ATOM 194 CG1 VAL A 16 1.872 0.968 6.007 1.00 0.00 C ATOM 195 CG2 VAL A 16 -0.210 -0.405 6.238 1.00 0.00 C ATOM 0 H VAL A 16 1.358 -2.888 6.013 1.00 0.00 H new ATOM 0 HA VAL A 16 0.869 -1.108 4.024 1.00 0.00 H new ATOM 0 HB VAL A 16 1.750 -0.959 6.890 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.599 1.495 6.921 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.958 0.917 5.928 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.471 1.503 5.146 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.445 0.160 7.140 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.676 0.075 5.378 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.591 -1.421 6.337 1.00 0.00 H new ATOM 205 N ALA A 17 4.082 -1.171 4.711 1.00 0.00 N ATOM 206 CA ALA A 17 5.388 -0.750 4.221 1.00 0.00 C ATOM 207 C ALA A 17 5.526 -1.033 2.730 1.00 0.00 C ATOM 208 O ALA A 17 5.885 -0.151 1.951 1.00 0.00 O ATOM 209 CB ALA A 17 6.496 -1.446 4.999 1.00 0.00 C ATOM 0 H ALA A 17 4.115 -1.827 5.491 1.00 0.00 H new ATOM 0 HA ALA A 17 5.478 0.326 4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.465 -1.121 4.621 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.414 -1.191 6.056 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.403 -2.525 4.878 1.00 0.00 H new ATOM 215 N ALA A 18 5.226 -2.267 2.338 1.00 0.00 N ATOM 216 CA ALA A 18 5.305 -2.661 0.937 1.00 0.00 C ATOM 217 C ALA A 18 4.367 -1.814 0.083 1.00 0.00 C ATOM 218 O ALA A 18 4.562 -1.681 -1.125 1.00 0.00 O ATOM 219 CB ALA A 18 4.973 -4.138 0.785 1.00 0.00 C ATOM 0 H ALA A 18 4.927 -3.010 2.970 1.00 0.00 H new ATOM 0 HA ALA A 18 6.325 -2.494 0.591 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.036 -4.419 -0.266 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.682 -4.732 1.362 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.963 -4.323 1.150 1.00 0.00 H new ATOM 225 N HIS A 19 3.350 -1.240 0.720 1.00 0.00 N ATOM 226 CA HIS A 19 2.383 -0.403 0.023 1.00 0.00 C ATOM 227 C HIS A 19 2.824 1.063 0.005 1.00 0.00 C ATOM 228 O HIS A 19 3.064 1.633 -1.055 1.00 0.00 O ATOM 229 CB HIS A 19 0.996 -0.545 0.673 1.00 0.00 C ATOM 230 CG HIS A 19 0.162 0.698 0.598 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.445 1.108 -0.568 1.00 0.00 N ATOM 232 CD2 HIS A 19 -0.087 1.611 1.568 1.00 0.00 C ATOM 233 CE1 HIS A 19 -1.030 2.251 -0.283 1.00 0.00 C ATOM 234 NE2 HIS A 19 -0.847 2.598 0.998 1.00 0.00 N ATOM 0 H HIS A 19 3.176 -1.341 1.720 1.00 0.00 H new ATOM 0 HA HIS A 19 2.324 -0.741 -1.012 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.460 -1.361 0.188 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.122 -0.824 1.719 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.249 1.569 2.593 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.590 2.839 -0.995 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.204 3.435 1.459 1.00 0.00 H new ATOM 242 N MET A 20 2.917 1.674 1.181 1.00 0.00 N ATOM 243 CA MET A 20 3.315 3.078 1.283 1.00 0.00 C ATOM 244 C MET A 20 4.584 3.370 0.479 1.00 0.00 C ATOM 245 O MET A 20 4.831 4.512 0.092 1.00 0.00 O ATOM 246 CB MET A 20 3.529 3.459 2.748 1.00 0.00 C ATOM 247 CG MET A 20 3.120 4.887 3.072 1.00 0.00 C ATOM 248 SD MET A 20 3.199 5.249 4.836 1.00 0.00 S ATOM 249 CE MET A 20 2.411 6.857 4.887 1.00 0.00 C ATOM 0 H MET A 20 2.724 1.223 2.075 1.00 0.00 H new ATOM 0 HA MET A 20 2.509 3.679 0.863 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.961 2.775 3.379 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.581 3.325 2.999 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.769 5.578 2.534 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.105 5.060 2.715 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.384 7.216 5.916 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.975 7.558 4.272 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.394 6.776 4.504 1.00 0.00 H new ATOM 259 N THR A 21 5.389 2.338 0.238 1.00 0.00 N ATOM 260 CA THR A 21 6.634 2.492 -0.510 1.00 0.00 C ATOM 261 C THR A 21 6.410 3.184 -1.857 1.00 0.00 C ATOM 262 O THR A 21 7.332 3.781 -2.412 1.00 0.00 O ATOM 263 CB THR A 21 7.287 1.126 -0.733 1.00 0.00 C ATOM 264 OG1 THR A 21 8.567 1.272 -1.322 1.00 0.00 O ATOM 265 CG2 THR A 21 6.474 0.211 -1.623 1.00 0.00 C ATOM 0 H THR A 21 5.201 1.385 0.550 1.00 0.00 H new ATOM 0 HA THR A 21 7.295 3.123 0.084 1.00 0.00 H new ATOM 0 HB THR A 21 7.357 0.675 0.257 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.969 0.388 -1.455 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.994 -0.740 -1.739 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.497 0.037 -1.171 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.344 0.675 -2.600 1.00 0.00 H new ATOM 273 N HIS A 22 5.190 3.101 -2.379 1.00 0.00 N ATOM 274 CA HIS A 22 4.867 3.723 -3.663 1.00 0.00 C ATOM 275 C HIS A 22 3.657 4.631 -3.539 1.00 0.00 C ATOM 276 O HIS A 22 3.557 5.657 -4.212 1.00 0.00 O ATOM 277 CB HIS A 22 4.583 2.656 -4.724 1.00 0.00 C ATOM 278 CG HIS A 22 3.849 1.455 -4.202 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.351 0.176 -4.308 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.652 1.334 -3.564 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.504 -0.675 -3.764 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.467 -0.002 -3.303 1.00 0.00 N ATOM 0 H HIS A 22 4.411 2.612 -1.937 1.00 0.00 H new ATOM 0 HA HIS A 22 5.730 4.316 -3.965 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.999 3.104 -5.528 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.528 2.331 -5.159 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.976 2.137 -3.311 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.637 -1.745 -3.705 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.660 -0.408 -2.830 1.00 0.00 H new ATOM 291 N CYS A 23 2.733 4.231 -2.684 1.00 0.00 N ATOM 292 CA CYS A 23 1.512 4.973 -2.465 1.00 0.00 C ATOM 293 C CYS A 23 1.716 6.080 -1.435 1.00 0.00 C ATOM 294 O CYS A 23 1.913 5.811 -0.250 1.00 0.00 O ATOM 295 CB CYS A 23 0.437 4.003 -1.996 1.00 0.00 C ATOM 296 SG CYS A 23 -0.431 3.129 -3.343 1.00 0.00 S ATOM 0 H CYS A 23 2.811 3.382 -2.124 1.00 0.00 H new ATOM 0 HA CYS A 23 1.207 5.449 -3.397 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.894 3.265 -1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.296 4.551 -1.403 1.00 0.00 H new ATOM 301 N ALA A 24 1.666 7.326 -1.896 1.00 0.00 N ATOM 302 CA ALA A 24 1.845 8.473 -1.016 1.00 0.00 C ATOM 303 C ALA A 24 1.209 9.725 -1.610 1.00 0.00 C ATOM 304 O ALA A 24 1.691 10.838 -1.399 1.00 0.00 O ATOM 305 CB ALA A 24 3.325 8.707 -0.748 1.00 0.00 C ATOM 0 H ALA A 24 1.503 7.566 -2.874 1.00 0.00 H new ATOM 0 HA ALA A 24 1.346 8.256 -0.072 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.444 9.567 -0.089 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.753 7.824 -0.273 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.840 8.898 -1.690 1.00 0.00 H new ATOM 311 N LYS A 25 0.124 9.535 -2.354 1.00 0.00 N ATOM 312 CA LYS A 25 -0.579 10.649 -2.979 1.00 0.00 C ATOM 313 C LYS A 25 -1.789 11.065 -2.149 1.00 0.00 C ATOM 314 O LYS A 25 -2.321 12.168 -2.390 1.00 0.00 O ATOM 315 CB LYS A 25 -1.022 10.271 -4.393 1.00 0.00 C ATOM 316 CG LYS A 25 0.033 10.543 -5.454 1.00 0.00 C ATOM 317 CD LYS A 25 -0.024 9.514 -6.572 1.00 0.00 C ATOM 318 CE LYS A 25 0.418 10.108 -7.899 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.739 10.556 -8.721 1.00 0.00 N ATOM 320 OXT LYS A 25 -2.194 10.282 -1.264 1.00 1.00 O ATOM 0 H LYS A 25 -0.287 8.620 -2.539 1.00 0.00 H new ATOM 0 HA LYS A 25 0.108 11.493 -3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.281 9.212 -4.413 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.927 10.825 -4.642 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.114 11.540 -5.868 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.022 10.531 -4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.614 8.667 -6.321 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.040 9.131 -6.664 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.081 10.953 -7.715 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.993 9.367 -8.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.394 10.955 -9.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.359 9.745 -8.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.273 11.282 -8.202 1.00 0.00 H new TER 334 LYS A 25 HETATM 335 ZN ZN A 26 -1.006 1.047 -2.505 1.00 1.00 ZN