USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 164 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 Single : A 1 GLU N :NH3+ 173:sc= -0.138 (180deg=-0.247) USER MOD Single : A 2 ASN : amide:sc= -0.0086 X(o=-0.0086,f=-0.0086) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0347 USER MOD Single : A 12 LYS NZ :NH3+ -149:sc= -0.14 (180deg=-0.79) USER MOD Single : A 14 THR OG1 : rot -74:sc= 0.0285 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.181 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.628 9.561 13.215 1.00 0.00 N ATOM 2 CA GLU A 1 10.590 8.507 12.802 1.00 0.00 C ATOM 3 C GLU A 1 10.578 7.335 13.779 1.00 0.00 C ATOM 4 O GLU A 1 11.541 6.572 13.861 1.00 0.00 O ATOM 5 CB GLU A 1 11.989 9.122 12.733 1.00 0.00 C ATOM 6 CG GLU A 1 12.155 10.131 11.610 1.00 0.00 C ATOM 7 CD GLU A 1 13.595 10.264 11.154 1.00 0.00 C ATOM 8 OE1 GLU A 1 14.500 10.153 12.007 1.00 0.00 O ATOM 9 OE2 GLU A 1 13.816 10.477 9.943 1.00 0.00 O ATOM 0 H1 GLU A 1 9.742 10.394 12.603 1.00 0.00 H new ATOM 0 H2 GLU A 1 8.657 9.198 13.129 1.00 0.00 H new ATOM 0 H3 GLU A 1 9.811 9.830 14.203 1.00 0.00 H new ATOM 0 HA GLU A 1 10.300 8.122 11.824 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.210 9.609 13.683 1.00 0.00 H new ATOM 0 HB3 GLU A 1 12.721 8.325 12.605 1.00 0.00 H new ATOM 0 HG2 GLU A 1 11.536 9.833 10.764 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.792 11.103 11.943 1.00 0.00 H new ATOM 18 N ASN A 2 9.482 7.201 14.519 1.00 0.00 N ATOM 19 CA ASN A 2 9.343 6.123 15.490 1.00 0.00 C ATOM 20 C ASN A 2 8.020 5.387 15.301 1.00 0.00 C ATOM 21 O ASN A 2 7.966 4.159 15.366 1.00 0.00 O ATOM 22 CB ASN A 2 9.433 6.675 16.914 1.00 0.00 C ATOM 23 CG ASN A 2 10.661 7.538 17.125 1.00 0.00 C ATOM 24 OD1 ASN A 2 10.563 8.761 17.236 1.00 0.00 O ATOM 25 ND2 ASN A 2 11.827 6.905 17.182 1.00 0.00 N ATOM 0 H ASN A 2 8.678 7.826 14.464 1.00 0.00 H new ATOM 0 HA ASN A 2 10.158 5.417 15.329 1.00 0.00 H new ATOM 0 HB2 ASN A 2 8.540 7.261 17.130 1.00 0.00 H new ATOM 0 HB3 ASN A 2 9.450 5.846 17.621 1.00 0.00 H new ATOM 0 HD21 ASN A 2 12.688 7.434 17.323 1.00 0.00 H new ATOM 0 HD22 ASN A 2 11.862 5.890 17.085 1.00 0.00 H new ATOM 32 N PHE A 3 6.954 6.148 15.066 1.00 0.00 N ATOM 33 CA PHE A 3 5.630 5.568 14.868 1.00 0.00 C ATOM 34 C PHE A 3 5.106 5.867 13.465 1.00 0.00 C ATOM 35 O PHE A 3 4.021 6.427 13.303 1.00 0.00 O ATOM 36 CB PHE A 3 4.655 6.101 15.920 1.00 0.00 C ATOM 37 CG PHE A 3 4.119 5.037 16.836 1.00 0.00 C ATOM 38 CD1 PHE A 3 4.961 4.377 17.719 1.00 0.00 C ATOM 39 CD2 PHE A 3 2.777 4.696 16.815 1.00 0.00 C ATOM 40 CE1 PHE A 3 4.471 3.399 18.563 1.00 0.00 C ATOM 41 CE2 PHE A 3 2.282 3.718 17.657 1.00 0.00 C ATOM 42 CZ PHE A 3 3.130 3.068 18.532 1.00 0.00 C ATOM 0 H PHE A 3 6.982 7.166 15.008 1.00 0.00 H new ATOM 0 HA PHE A 3 5.714 4.487 14.978 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.157 6.863 16.516 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.821 6.589 15.416 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.011 4.630 17.747 1.00 0.00 H new ATOM 0 HD2 PHE A 3 2.109 5.200 16.132 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.136 2.893 19.247 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.233 3.462 17.631 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.746 2.303 19.190 1.00 0.00 H new ATOM 52 N VAL A 4 5.882 5.487 12.455 1.00 0.00 N ATOM 53 CA VAL A 4 5.495 5.711 11.066 1.00 0.00 C ATOM 54 C VAL A 4 5.394 4.392 10.307 1.00 0.00 C ATOM 55 O VAL A 4 6.260 3.524 10.431 1.00 0.00 O ATOM 56 CB VAL A 4 6.492 6.638 10.343 1.00 0.00 C ATOM 57 CG1 VAL A 4 6.506 8.015 10.987 1.00 0.00 C ATOM 58 CG2 VAL A 4 7.888 6.030 10.341 1.00 0.00 C ATOM 0 H VAL A 4 6.783 5.023 12.572 1.00 0.00 H new ATOM 0 HA VAL A 4 4.517 6.193 11.083 1.00 0.00 H new ATOM 0 HB VAL A 4 6.168 6.748 9.308 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.216 8.655 10.463 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.510 8.454 10.929 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.802 7.925 12.032 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.576 6.700 9.826 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.223 5.885 11.368 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.865 5.069 9.828 1.00 0.00 H new ATOM 68 N GLY A 5 4.330 4.245 9.524 1.00 0.00 N ATOM 69 CA GLY A 5 4.135 3.026 8.760 1.00 0.00 C ATOM 70 C GLY A 5 3.173 3.211 7.603 1.00 0.00 C ATOM 71 O GLY A 5 2.627 4.297 7.406 1.00 0.00 O ATOM 0 H GLY A 5 3.600 4.947 9.405 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.096 2.684 8.377 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.758 2.244 9.420 1.00 0.00 H new ATOM 75 N GLY A 6 2.964 2.144 6.839 1.00 0.00 N ATOM 76 CA GLY A 6 2.061 2.207 5.704 1.00 0.00 C ATOM 77 C GLY A 6 1.328 0.899 5.477 1.00 0.00 C ATOM 78 O GLY A 6 0.784 0.315 6.413 1.00 0.00 O ATOM 0 H GLY A 6 3.404 1.236 6.986 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.335 3.004 5.864 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.625 2.465 4.808 1.00 0.00 H new ATOM 82 N CYS A 7 1.316 0.440 4.230 1.00 0.00 N ATOM 83 CA CYS A 7 0.645 -0.807 3.885 1.00 0.00 C ATOM 84 C CYS A 7 1.622 -1.979 3.928 1.00 0.00 C ATOM 85 O CYS A 7 2.817 -1.815 3.682 1.00 0.00 O ATOM 86 CB CYS A 7 0.011 -0.701 2.496 1.00 0.00 C ATOM 87 SG CYS A 7 -0.277 1.010 1.937 1.00 0.00 S ATOM 0 H CYS A 7 1.762 0.912 3.443 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.140 -0.987 4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.656 -1.204 1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.939 -1.235 2.501 1.00 0.00 H new ATOM 92 N ALA A 8 1.103 -3.162 4.249 1.00 0.00 N ATOM 93 CA ALA A 8 1.923 -4.365 4.332 1.00 0.00 C ATOM 94 C ALA A 8 2.054 -5.045 2.976 1.00 0.00 C ATOM 95 O ALA A 8 1.550 -4.553 1.968 1.00 0.00 O ATOM 96 CB ALA A 8 1.338 -5.330 5.352 1.00 0.00 C ATOM 0 H ALA A 8 0.116 -3.312 4.456 1.00 0.00 H new ATOM 0 HA ALA A 8 2.921 -4.068 4.653 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.959 -6.224 5.405 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.308 -4.851 6.331 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.327 -5.607 5.053 1.00 0.00 H new ATOM 102 N THR A 9 2.743 -6.181 2.966 1.00 0.00 N ATOM 103 CA THR A 9 2.957 -6.949 1.743 1.00 0.00 C ATOM 104 C THR A 9 1.648 -7.190 0.999 1.00 0.00 C ATOM 105 O THR A 9 1.542 -6.914 -0.196 1.00 0.00 O ATOM 106 CB THR A 9 3.613 -8.309 2.043 1.00 0.00 C ATOM 107 OG1 THR A 9 4.540 -8.177 3.127 1.00 0.00 O ATOM 108 CG2 THR A 9 4.334 -8.846 0.816 1.00 0.00 C ATOM 0 H THR A 9 3.166 -6.593 3.797 1.00 0.00 H new ATOM 0 HA THR A 9 3.623 -6.356 1.116 1.00 0.00 H new ATOM 0 HB THR A 9 2.828 -9.012 2.320 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.952 -9.047 3.313 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.789 -9.808 1.053 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.621 -8.973 0.002 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.109 -8.143 0.513 1.00 0.00 H new ATOM 116 N GLY A 10 0.653 -7.709 1.714 1.00 0.00 N ATOM 117 CA GLY A 10 -0.635 -7.982 1.105 1.00 0.00 C ATOM 118 C GLY A 10 -1.515 -6.750 1.017 1.00 0.00 C ATOM 119 O GLY A 10 -2.630 -6.813 0.500 1.00 0.00 O ATOM 0 H GLY A 10 0.717 -7.945 2.704 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.481 -8.385 0.104 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.149 -8.750 1.682 1.00 0.00 H new ATOM 123 N PHE A 11 -1.015 -5.629 1.524 1.00 0.00 N ATOM 124 CA PHE A 11 -1.765 -4.378 1.501 1.00 0.00 C ATOM 125 C PHE A 11 -1.154 -3.391 0.510 1.00 0.00 C ATOM 126 O PHE A 11 0.034 -3.079 0.581 1.00 0.00 O ATOM 127 CB PHE A 11 -1.808 -3.758 2.900 1.00 0.00 C ATOM 128 CG PHE A 11 -2.915 -4.297 3.762 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.957 -5.639 4.101 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.913 -3.458 4.232 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.974 -6.136 4.894 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.933 -3.949 5.025 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.964 -5.289 5.356 1.00 0.00 C ATOM 0 H PHE A 11 -0.094 -5.560 1.956 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.782 -4.601 1.179 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.854 -3.934 3.396 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.924 -2.678 2.807 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.186 -6.305 3.742 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.893 -2.409 3.976 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.995 -7.184 5.152 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.705 -3.285 5.385 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.760 -5.675 5.975 1.00 0.00 H new ATOM 143 N LYS A 12 -1.974 -2.904 -0.413 1.00 0.00 N ATOM 144 CA LYS A 12 -1.515 -1.954 -1.418 1.00 0.00 C ATOM 145 C LYS A 12 -2.162 -0.589 -1.212 1.00 0.00 C ATOM 146 O LYS A 12 -3.288 -0.492 -0.725 1.00 0.00 O ATOM 147 CB LYS A 12 -1.830 -2.474 -2.822 1.00 0.00 C ATOM 148 CG LYS A 12 -0.977 -1.846 -3.911 1.00 0.00 C ATOM 149 CD LYS A 12 -0.014 -2.857 -4.514 1.00 0.00 C ATOM 150 CE LYS A 12 0.130 -2.662 -6.015 1.00 0.00 C ATOM 151 NZ LYS A 12 -1.168 -2.832 -6.725 1.00 0.00 N ATOM 0 H LYS A 12 -2.961 -3.152 -0.486 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.436 -1.844 -1.312 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.689 -3.555 -2.840 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.881 -2.286 -3.042 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.621 -1.443 -4.693 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.416 -1.008 -3.498 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.962 -2.760 -4.038 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.370 -3.867 -4.310 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.525 -1.666 -6.215 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.854 -3.377 -6.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.995 -3.210 -7.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.770 -3.493 -6.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.646 -1.912 -6.799 1.00 0.00 H new ATOM 165 N ARG A 13 -1.441 0.465 -1.583 1.00 0.00 N ATOM 166 CA ARG A 13 -1.943 1.826 -1.437 1.00 0.00 C ATOM 167 C ARG A 13 -2.850 2.200 -2.603 1.00 0.00 C ATOM 168 O ARG A 13 -2.428 2.188 -3.759 1.00 0.00 O ATOM 169 CB ARG A 13 -0.781 2.815 -1.345 1.00 0.00 C ATOM 170 CG ARG A 13 -1.206 4.217 -0.937 1.00 0.00 C ATOM 171 CD ARG A 13 -1.268 5.151 -2.135 1.00 0.00 C ATOM 172 NE ARG A 13 -0.564 6.407 -1.888 1.00 0.00 N ATOM 173 CZ ARG A 13 -1.086 7.426 -1.211 1.00 0.00 C ATOM 174 NH1 ARG A 13 -2.313 7.340 -0.712 1.00 0.00 N ATOM 175 NH2 ARG A 13 -0.379 8.534 -1.031 1.00 0.00 N ATOM 0 H ARG A 13 -0.507 0.402 -1.987 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.525 1.873 -0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.053 2.441 -0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.279 2.863 -2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.183 4.176 -0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.504 4.612 -0.202 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.833 4.656 -3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.310 5.361 -2.377 1.00 0.00 H new ATOM 0 HE ARG A 13 0.382 6.508 -2.256 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.860 6.490 -0.847 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.709 8.124 -0.194 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.565 8.604 -1.412 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.779 9.316 -0.512 1.00 0.00 H new ATOM 189 N THR A 14 -4.099 2.537 -2.293 1.00 0.00 N ATOM 190 CA THR A 14 -5.061 2.919 -3.318 1.00 0.00 C ATOM 191 C THR A 14 -4.971 4.409 -3.623 1.00 0.00 C ATOM 192 O THR A 14 -4.991 5.242 -2.715 1.00 0.00 O ATOM 193 CB THR A 14 -6.503 2.583 -2.895 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.677 2.828 -1.496 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.831 1.131 -3.200 1.00 0.00 C ATOM 0 H THR A 14 -4.466 2.553 -1.342 1.00 0.00 H new ATOM 0 HA THR A 14 -4.812 2.347 -4.212 1.00 0.00 H new ATOM 0 HB THR A 14 -7.179 3.222 -3.462 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.225 2.126 -0.982 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.855 0.917 -2.893 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.729 0.952 -4.270 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.145 0.481 -2.656 1.00 0.00 H new ATOM 203 N ALA A 15 -4.879 4.739 -4.907 1.00 0.00 N ATOM 204 CA ALA A 15 -4.789 6.130 -5.336 1.00 0.00 C ATOM 205 C ALA A 15 -6.109 6.861 -5.115 1.00 0.00 C ATOM 206 O ALA A 15 -6.281 7.995 -5.564 1.00 0.00 O ATOM 207 CB ALA A 15 -4.383 6.204 -6.799 1.00 0.00 C ATOM 0 H ALA A 15 -4.865 4.061 -5.669 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.027 6.622 -4.732 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.319 7.248 -7.107 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.412 5.727 -6.932 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.126 5.691 -7.409 1.00 0.00 H new ATOM 213 N ASP A 16 -7.038 6.210 -4.423 1.00 0.00 N ATOM 214 CA ASP A 16 -8.338 6.804 -4.147 1.00 0.00 C ATOM 215 C ASP A 16 -8.771 6.532 -2.710 1.00 0.00 C ATOM 216 O ASP A 16 -9.738 7.119 -2.223 1.00 0.00 O ATOM 217 CB ASP A 16 -9.385 6.264 -5.121 1.00 0.00 C ATOM 218 CG ASP A 16 -10.232 7.367 -5.725 1.00 0.00 C ATOM 219 OD1 ASP A 16 -9.666 8.422 -6.082 1.00 0.00 O ATOM 220 OD2 ASP A 16 -11.461 7.177 -5.842 1.00 0.00 O ATOM 0 H ASP A 16 -6.914 5.271 -4.044 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.251 7.882 -4.279 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.886 5.714 -5.919 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.031 5.556 -4.601 1.00 0.00 H new ATOM 225 N GLY A 17 -8.052 5.638 -2.033 1.00 0.00 N ATOM 226 CA GLY A 17 -8.387 5.311 -0.658 1.00 0.00 C ATOM 227 C GLY A 17 -7.179 5.321 0.260 1.00 0.00 C ATOM 228 O GLY A 17 -6.569 6.367 0.484 1.00 0.00 O ATOM 0 H GLY A 17 -7.248 5.137 -2.411 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.124 6.024 -0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.853 4.326 -0.627 1.00 0.00 H new ATOM 232 N ARG A 18 -6.838 4.152 0.794 1.00 0.00 N ATOM 233 CA ARG A 18 -5.699 4.018 1.696 1.00 0.00 C ATOM 234 C ARG A 18 -5.068 2.633 1.560 1.00 0.00 C ATOM 235 O ARG A 18 -5.150 2.010 0.500 1.00 0.00 O ATOM 236 CB ARG A 18 -6.142 4.265 3.140 1.00 0.00 C ATOM 237 CG ARG A 18 -6.270 5.738 3.491 1.00 0.00 C ATOM 238 CD ARG A 18 -6.557 5.934 4.970 1.00 0.00 C ATOM 239 NE ARG A 18 -5.495 6.679 5.639 1.00 0.00 N ATOM 240 CZ ARG A 18 -5.315 6.686 6.955 1.00 0.00 C ATOM 241 NH1 ARG A 18 -6.127 5.992 7.743 1.00 0.00 N ATOM 242 NH2 ARG A 18 -4.322 7.384 7.485 1.00 0.00 N ATOM 0 H ARG A 18 -7.337 3.280 0.616 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.950 4.763 1.427 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.102 3.775 3.306 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.425 3.799 3.816 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.349 6.258 3.226 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.070 6.186 2.901 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.502 6.464 5.089 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.675 4.962 5.448 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.855 7.225 5.063 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.892 5.452 7.338 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.986 5.999 8.753 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.695 7.917 6.882 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.185 7.389 8.496 1.00 0.00 H new ATOM 256 N CYS A 19 -4.440 2.151 2.629 1.00 0.00 N ATOM 257 CA CYS A 19 -3.805 0.838 2.607 1.00 0.00 C ATOM 258 C CYS A 19 -4.841 -0.265 2.786 1.00 0.00 C ATOM 259 O CYS A 19 -5.234 -0.589 3.907 1.00 0.00 O ATOM 260 CB CYS A 19 -2.739 0.739 3.701 1.00 0.00 C ATOM 261 SG CYS A 19 -1.319 1.857 3.462 1.00 0.00 S ATOM 0 H CYS A 19 -4.358 2.647 3.516 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.325 0.710 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.201 0.957 4.664 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.375 -0.288 3.747 1.00 0.00 H new ATOM 266 N LYS A 20 -5.281 -0.836 1.669 1.00 0.00 N ATOM 267 CA LYS A 20 -6.274 -1.902 1.692 1.00 0.00 C ATOM 268 C LYS A 20 -5.698 -3.187 1.099 1.00 0.00 C ATOM 269 O LYS A 20 -4.771 -3.140 0.292 1.00 0.00 O ATOM 270 CB LYS A 20 -7.523 -1.477 0.912 1.00 0.00 C ATOM 271 CG LYS A 20 -7.813 0.014 0.994 1.00 0.00 C ATOM 272 CD LYS A 20 -9.231 0.281 1.472 1.00 0.00 C ATOM 273 CE LYS A 20 -10.109 0.799 0.346 1.00 0.00 C ATOM 274 NZ LYS A 20 -10.798 -0.308 -0.372 1.00 0.00 N ATOM 0 H LYS A 20 -4.964 -0.577 0.735 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.551 -2.093 2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.401 -1.758 -0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.384 -2.028 1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.104 0.487 1.674 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.667 0.468 0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.659 -0.637 1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.212 1.008 2.284 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.851 1.487 0.751 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.500 1.366 -0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.387 0.086 -1.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.090 -0.951 -0.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.399 -0.833 0.295 1.00 0.00 H new ATOM 288 N PRO A 21 -6.236 -4.358 1.496 1.00 0.00 N ATOM 289 CA PRO A 21 -5.761 -5.654 0.999 1.00 0.00 C ATOM 290 C PRO A 21 -5.718 -5.714 -0.524 1.00 0.00 C ATOM 291 O PRO A 21 -6.718 -6.029 -1.170 1.00 0.00 O ATOM 292 CB PRO A 21 -6.794 -6.644 1.540 1.00 0.00 C ATOM 293 CG PRO A 21 -7.347 -5.986 2.754 1.00 0.00 C ATOM 294 CD PRO A 21 -7.342 -4.510 2.463 1.00 0.00 C ATOM 0 HA PRO A 21 -4.740 -5.861 1.321 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.575 -6.842 0.806 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.335 -7.602 1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.357 -6.339 2.964 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.741 -6.213 3.631 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.292 -4.180 2.043 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.171 -3.923 3.365 1.00 0.00 H new ATOM 302 N THR A 22 -4.551 -5.414 -1.088 1.00 0.00 N ATOM 303 CA THR A 22 -4.368 -5.433 -2.534 1.00 0.00 C ATOM 304 C THR A 22 -5.445 -4.615 -3.239 1.00 0.00 C ATOM 305 O THR A 22 -6.420 -5.165 -3.750 1.00 0.00 O ATOM 306 CB THR A 22 -4.387 -6.875 -3.082 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.343 -7.811 -1.999 1.00 0.00 O ATOM 308 CG2 THR A 22 -3.208 -7.117 -4.012 1.00 0.00 C ATOM 0 H THR A 22 -3.716 -5.154 -0.562 1.00 0.00 H new ATOM 0 HA THR A 22 -3.394 -4.988 -2.736 1.00 0.00 H new ATOM 0 HB THR A 22 -5.310 -7.013 -3.646 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.357 -8.724 -2.355 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.243 -8.140 -4.385 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.258 -6.423 -4.851 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.277 -6.962 -3.467 1.00 0.00 H new ATOM 316 N PHE A 23 -5.259 -3.297 -3.259 1.00 0.00 N ATOM 317 CA PHE A 23 -6.213 -2.392 -3.898 1.00 0.00 C ATOM 318 C PHE A 23 -7.600 -2.530 -3.273 1.00 0.00 C ATOM 319 O PHE A 23 -7.914 -1.744 -2.353 1.00 0.00 O ATOM 320 CB PHE A 23 -6.283 -2.668 -5.403 1.00 0.00 C ATOM 321 CG PHE A 23 -7.274 -1.803 -6.129 1.00 0.00 C ATOM 322 CD1 PHE A 23 -7.044 -0.445 -6.287 1.00 0.00 C ATOM 323 CD2 PHE A 23 -8.435 -2.348 -6.653 1.00 0.00 C ATOM 324 CE1 PHE A 23 -7.954 0.353 -6.954 1.00 0.00 C ATOM 325 CE2 PHE A 23 -9.349 -1.555 -7.321 1.00 0.00 C ATOM 326 CZ PHE A 23 -9.109 -0.203 -7.472 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.364 -3.417 -3.710 1.00 0.00 O ATOM 0 H PHE A 23 -4.455 -2.831 -2.839 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.867 -1.370 -3.741 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.295 -2.517 -5.838 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.544 -3.715 -5.560 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.143 -0.006 -5.884 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.628 -3.404 -6.538 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.763 1.410 -7.070 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -10.250 -1.992 -7.725 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.822 0.418 -7.994 1.00 0.00 H new TER 337 PHE A 23