USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 205 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 13 THR OG1 : rot -58:sc= 0.781 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 9.920 -2.387 -0.550 1.00 0.00 N ATOM 11 CA CYS A 2 9.619 -3.806 -0.669 1.00 0.00 C ATOM 12 C CYS A 2 8.630 -4.069 -1.805 1.00 0.00 C ATOM 13 O CYS A 2 8.287 -5.214 -2.094 1.00 0.00 O ATOM 14 CB CYS A 2 9.054 -4.322 0.654 1.00 0.00 C ATOM 15 SG CYS A 2 10.125 -4.020 2.105 1.00 0.00 S ATOM 0 HA CYS A 2 10.542 -4.337 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.086 -3.853 0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.877 -5.394 0.566 1.00 0.00 H new ATOM 20 N ALA A 3 8.157 -3.003 -2.441 1.00 0.00 N ATOM 21 CA ALA A 3 7.201 -3.130 -3.531 1.00 0.00 C ATOM 22 C ALA A 3 7.878 -3.480 -4.846 1.00 0.00 C ATOM 23 O ALA A 3 8.852 -2.846 -5.241 1.00 0.00 O ATOM 24 CB ALA A 3 6.414 -1.846 -3.703 1.00 0.00 C ATOM 0 H ALA A 3 8.421 -2.043 -2.220 1.00 0.00 H new ATOM 0 HA ALA A 3 6.527 -3.944 -3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.705 -1.961 -4.523 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.873 -1.625 -2.783 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.098 -1.027 -3.927 1.00 0.00 H new ATOM 30 N GLY A 4 7.330 -4.476 -5.529 1.00 0.00 N ATOM 31 CA GLY A 4 7.865 -4.878 -6.814 1.00 0.00 C ATOM 32 C GLY A 4 7.533 -3.862 -7.889 1.00 0.00 C ATOM 33 O GLY A 4 8.278 -3.692 -8.851 1.00 0.00 O ATOM 0 H GLY A 4 6.522 -5.014 -5.215 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.946 -4.993 -6.741 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.459 -5.851 -7.092 1.00 0.00 H new ATOM 37 N LYS A 5 6.400 -3.180 -7.711 1.00 0.00 N ATOM 38 CA LYS A 5 5.942 -2.159 -8.649 1.00 0.00 C ATOM 39 C LYS A 5 4.729 -1.422 -8.086 1.00 0.00 C ATOM 40 O LYS A 5 4.654 -0.198 -8.138 1.00 0.00 O ATOM 41 CB LYS A 5 5.602 -2.773 -10.017 1.00 0.00 C ATOM 42 CG LYS A 5 4.650 -3.959 -9.958 1.00 0.00 C ATOM 43 CD LYS A 5 4.375 -4.518 -11.345 1.00 0.00 C ATOM 44 CE LYS A 5 3.424 -5.702 -11.292 1.00 0.00 C ATOM 45 NZ LYS A 5 3.156 -6.261 -12.646 1.00 0.00 N ATOM 0 H LYS A 5 5.778 -3.321 -6.915 1.00 0.00 H new ATOM 0 HA LYS A 5 6.754 -1.446 -8.789 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.162 -2.001 -10.648 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.527 -3.090 -10.499 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.077 -4.739 -9.327 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.712 -3.652 -9.495 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.950 -3.737 -11.975 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.313 -4.825 -11.807 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.847 -6.479 -10.656 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.484 -5.392 -10.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.503 -7.067 -12.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.728 -5.527 -13.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.049 -6.580 -13.073 1.00 0.00 H new ATOM 59 N ALA A 6 3.782 -2.179 -7.546 1.00 0.00 N ATOM 60 CA ALA A 6 2.567 -1.612 -6.974 1.00 0.00 C ATOM 61 C ALA A 6 1.980 -2.563 -5.938 1.00 0.00 C ATOM 62 O ALA A 6 2.347 -3.738 -5.897 1.00 0.00 O ATOM 63 CB ALA A 6 1.546 -1.324 -8.066 1.00 0.00 C ATOM 0 H ALA A 6 3.833 -3.196 -7.492 1.00 0.00 H new ATOM 0 HA ALA A 6 2.821 -0.672 -6.484 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.646 -0.901 -7.620 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.966 -0.614 -8.779 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.294 -2.250 -8.582 1.00 0.00 H new ATOM 69 N CYS A 7 1.084 -2.054 -5.102 1.00 0.00 N ATOM 70 CA CYS A 7 0.455 -2.865 -4.067 1.00 0.00 C ATOM 71 C CYS A 7 -0.934 -2.335 -3.736 1.00 0.00 C ATOM 72 O CYS A 7 -1.117 -1.137 -3.554 1.00 0.00 O ATOM 73 CB CYS A 7 1.317 -2.879 -2.799 1.00 0.00 C ATOM 74 SG CYS A 7 0.586 -3.805 -1.408 1.00 0.00 S ATOM 0 H CYS A 7 0.776 -1.082 -5.120 1.00 0.00 H new ATOM 0 HA CYS A 7 0.362 -3.882 -4.447 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.288 -3.312 -3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.495 -1.851 -2.483 1.00 0.00 H new ATOM 79 N ASN A 8 -1.904 -3.228 -3.639 1.00 0.00 N ATOM 80 CA ASN A 8 -3.264 -2.836 -3.302 1.00 0.00 C ATOM 81 C ASN A 8 -3.505 -3.051 -1.816 1.00 0.00 C ATOM 82 O ASN A 8 -3.137 -4.095 -1.271 1.00 0.00 O ATOM 83 CB ASN A 8 -4.284 -3.633 -4.120 1.00 0.00 C ATOM 84 CG ASN A 8 -4.415 -3.135 -5.547 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.437 -3.059 -6.285 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.633 -2.803 -5.948 1.00 0.00 N ATOM 0 H ASN A 8 -1.776 -4.229 -3.788 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.389 -1.780 -3.542 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.992 -4.683 -4.132 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.257 -3.579 -3.631 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.783 -2.470 -6.900 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.421 -2.880 -5.304 1.00 0.00 H new ATOM 93 N LEU A 9 -4.118 -2.068 -1.167 1.00 0.00 N ATOM 94 CA LEU A 9 -4.413 -2.138 0.263 1.00 0.00 C ATOM 95 C LEU A 9 -5.575 -3.101 0.530 1.00 0.00 C ATOM 96 O LEU A 9 -6.576 -2.744 1.149 1.00 0.00 O ATOM 97 CB LEU A 9 -4.732 -0.738 0.805 1.00 0.00 C ATOM 98 CG LEU A 9 -4.850 -0.634 2.330 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.541 -1.022 3.001 1.00 0.00 C ATOM 100 CD2 LEU A 9 -5.260 0.774 2.734 1.00 0.00 C ATOM 0 H LEU A 9 -4.424 -1.203 -1.613 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.534 -2.520 0.782 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.954 -0.051 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.668 -0.400 0.361 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.621 -1.329 2.662 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.648 -0.941 4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.288 -2.049 2.738 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.748 -0.355 2.664 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.340 0.832 3.820 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.511 1.485 2.386 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.224 1.015 2.286 1.00 0.00 H new ATOM 112 N LEU A 10 -5.423 -4.323 0.046 1.00 0.00 N ATOM 113 CA LEU A 10 -6.427 -5.364 0.204 1.00 0.00 C ATOM 114 C LEU A 10 -5.731 -6.683 0.507 1.00 0.00 C ATOM 115 O LEU A 10 -6.219 -7.758 0.162 1.00 0.00 O ATOM 116 CB LEU A 10 -7.264 -5.496 -1.075 1.00 0.00 C ATOM 117 CG LEU A 10 -8.122 -4.279 -1.434 1.00 0.00 C ATOM 118 CD1 LEU A 10 -8.752 -4.458 -2.807 1.00 0.00 C ATOM 119 CD2 LEU A 10 -9.200 -4.056 -0.384 1.00 0.00 C ATOM 0 H LEU A 10 -4.596 -4.623 -0.470 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.093 -5.102 1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.592 -5.702 -1.908 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.918 -6.362 -0.972 1.00 0.00 H new ATOM 0 HG LEU A 10 -7.477 -3.401 -1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.358 -3.584 -3.046 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.968 -4.571 -3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.382 -5.347 -2.805 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -9.799 -3.187 -0.656 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.841 -4.936 -0.328 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.733 -3.885 0.586 1.00 0.00 H new ATOM 131 N GLY A 11 -4.577 -6.580 1.145 1.00 0.00 N ATOM 132 CA GLY A 11 -3.799 -7.750 1.488 1.00 0.00 C ATOM 133 C GLY A 11 -2.347 -7.395 1.721 1.00 0.00 C ATOM 134 O GLY A 11 -2.048 -6.434 2.430 1.00 0.00 O ATOM 0 H GLY A 11 -4.161 -5.695 1.435 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.211 -8.213 2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.872 -8.486 0.687 1.00 0.00 H new ATOM 138 N LEU A 12 -1.448 -8.155 1.113 1.00 0.00 N ATOM 139 CA LEU A 12 -0.018 -7.912 1.246 1.00 0.00 C ATOM 140 C LEU A 12 0.727 -8.584 0.100 1.00 0.00 C ATOM 141 O LEU A 12 0.401 -9.706 -0.285 1.00 0.00 O ATOM 142 CB LEU A 12 0.497 -8.442 2.592 1.00 0.00 C ATOM 143 CG LEU A 12 1.972 -8.154 2.887 1.00 0.00 C ATOM 144 CD1 LEU A 12 2.211 -6.657 3.014 1.00 0.00 C ATOM 145 CD2 LEU A 12 2.412 -8.876 4.151 1.00 0.00 C ATOM 0 H LEU A 12 -1.685 -8.950 0.519 1.00 0.00 H new ATOM 0 HA LEU A 12 0.159 -6.837 1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.107 -8.009 3.389 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.341 -9.520 2.623 1.00 0.00 H new ATOM 0 HG LEU A 12 2.568 -8.525 2.053 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.265 -6.473 3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.935 -6.164 2.082 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.605 -6.259 3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.463 -8.661 4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.809 -8.536 4.993 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.280 -9.950 4.021 1.00 0.00 H new ATOM 157 N THR A 13 1.716 -7.892 -0.444 1.00 0.00 N ATOM 158 CA THR A 13 2.499 -8.420 -1.550 1.00 0.00 C ATOM 159 C THR A 13 3.920 -7.856 -1.507 1.00 0.00 C ATOM 160 O THR A 13 4.483 -7.430 -2.520 1.00 0.00 O ATOM 161 CB THR A 13 1.824 -8.120 -2.915 1.00 0.00 C ATOM 162 OG1 THR A 13 2.625 -8.614 -3.995 1.00 0.00 O ATOM 163 CG2 THR A 13 1.582 -6.628 -3.098 1.00 0.00 C ATOM 0 H THR A 13 1.996 -6.961 -0.136 1.00 0.00 H new ATOM 0 HA THR A 13 2.551 -9.504 -1.444 1.00 0.00 H new ATOM 0 HB THR A 13 0.861 -8.630 -2.921 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.516 -8.209 -3.953 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.108 -6.452 -4.064 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.931 -6.265 -2.303 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.533 -6.098 -3.059 1.00 0.00 H new ATOM 171 N CYS A 14 4.499 -7.871 -0.316 1.00 0.00 N ATOM 172 CA CYS A 14 5.853 -7.383 -0.110 1.00 0.00 C ATOM 173 C CYS A 14 6.430 -7.942 1.178 1.00 0.00 C ATOM 174 O CYS A 14 5.759 -8.685 1.898 1.00 0.00 O ATOM 175 CB CYS A 14 5.902 -5.851 -0.092 1.00 0.00 C ATOM 176 SG CYS A 14 4.386 -5.033 0.511 1.00 0.00 S ATOM 0 H CYS A 14 4.047 -8.219 0.529 1.00 0.00 H new ATOM 0 HA CYS A 14 6.459 -7.728 -0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.738 -5.537 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.109 -5.498 -1.102 1.00 0.00 H new ATOM 181 N ASP A 15 7.681 -7.593 1.440 1.00 0.00 N ATOM 182 CA ASP A 15 8.398 -8.056 2.627 1.00 0.00 C ATOM 183 C ASP A 15 7.675 -7.671 3.909 1.00 0.00 C ATOM 184 O ASP A 15 7.005 -6.636 3.976 1.00 0.00 O ATOM 185 CB ASP A 15 9.815 -7.485 2.652 1.00 0.00 C ATOM 186 CG ASP A 15 10.645 -7.952 1.476 1.00 0.00 C ATOM 187 OD1 ASP A 15 10.916 -9.166 1.388 1.00 0.00 O ATOM 188 OD2 ASP A 15 11.004 -7.104 0.633 1.00 0.00 O ATOM 0 H ASP A 15 8.231 -6.981 0.838 1.00 0.00 H new ATOM 0 HA ASP A 15 8.442 -9.144 2.573 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.765 -6.396 2.649 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.306 -7.779 3.580 1.00 0.00 H new ATOM 193 N ALA A 16 7.817 -8.519 4.924 1.00 0.00 N ATOM 194 CA ALA A 16 7.191 -8.302 6.224 1.00 0.00 C ATOM 195 C ALA A 16 7.873 -7.169 6.990 1.00 0.00 C ATOM 196 O ALA A 16 8.497 -7.383 8.028 1.00 0.00 O ATOM 197 CB ALA A 16 7.208 -9.589 7.038 1.00 0.00 C ATOM 0 H ALA A 16 8.369 -9.375 4.868 1.00 0.00 H new ATOM 0 HA ALA A 16 6.155 -8.007 6.055 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.738 -9.414 8.006 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.660 -10.365 6.504 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.238 -9.911 7.188 1.00 0.00 H new ATOM 203 N GLY A 17 7.746 -5.967 6.457 1.00 0.00 N ATOM 204 CA GLY A 17 8.337 -4.796 7.065 1.00 0.00 C ATOM 205 C GLY A 17 7.794 -3.537 6.429 1.00 0.00 C ATOM 206 O GLY A 17 7.511 -2.552 7.109 1.00 0.00 O ATOM 0 H GLY A 17 7.233 -5.779 5.596 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.127 -4.790 8.135 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.421 -4.829 6.953 1.00 0.00 H new ATOM 210 N CYS A 18 7.624 -3.591 5.119 1.00 0.00 N ATOM 211 CA CYS A 18 7.086 -2.479 4.372 1.00 0.00 C ATOM 212 C CYS A 18 5.573 -2.599 4.310 1.00 0.00 C ATOM 213 O CYS A 18 5.037 -3.597 3.832 1.00 0.00 O ATOM 214 CB CYS A 18 7.659 -2.459 2.954 1.00 0.00 C ATOM 215 SG CYS A 18 9.470 -2.255 2.865 1.00 0.00 S ATOM 0 H CYS A 18 7.855 -4.405 4.550 1.00 0.00 H new ATOM 0 HA CYS A 18 7.362 -1.551 4.872 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.387 -3.388 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.188 -1.648 2.398 1.00 0.00 H new ATOM 220 N PHE A 19 4.893 -1.586 4.801 1.00 0.00 N ATOM 221 CA PHE A 19 3.439 -1.579 4.798 1.00 0.00 C ATOM 222 C PHE A 19 2.914 -1.177 3.426 1.00 0.00 C ATOM 223 O PHE A 19 3.486 -0.311 2.757 1.00 0.00 O ATOM 224 CB PHE A 19 2.891 -0.638 5.886 1.00 0.00 C ATOM 225 CG PHE A 19 3.263 0.814 5.716 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.508 1.657 4.908 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.359 1.338 6.381 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.846 2.989 4.765 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.700 2.668 6.243 1.00 0.00 C ATOM 230 CZ PHE A 19 3.944 3.496 5.433 1.00 0.00 C ATOM 0 H PHE A 19 5.320 -0.754 5.209 1.00 0.00 H new ATOM 0 HA PHE A 19 3.092 -2.588 5.021 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.804 -0.720 5.903 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.252 -0.979 6.856 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.647 1.266 4.386 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.954 0.698 7.015 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.253 3.633 4.132 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.558 3.063 6.768 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.211 4.537 5.323 1.00 0.00 H new ATOM 240 N CYS A 20 1.822 -1.795 3.013 1.00 0.00 N ATOM 241 CA CYS A 20 1.218 -1.475 1.734 1.00 0.00 C ATOM 242 C CYS A 20 0.541 -0.116 1.854 1.00 0.00 C ATOM 243 O CYS A 20 -0.396 0.050 2.635 1.00 0.00 O ATOM 244 CB CYS A 20 0.211 -2.555 1.337 1.00 0.00 C ATOM 245 SG CYS A 20 -0.433 -2.395 -0.359 1.00 0.00 S ATOM 0 H CYS A 20 1.337 -2.519 3.543 1.00 0.00 H new ATOM 0 HA CYS A 20 1.980 -1.437 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.683 -3.532 1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.626 -2.528 2.035 1.00 0.00 H new ATOM 250 N ARG A 21 1.042 0.865 1.124 1.00 0.00 N ATOM 251 CA ARG A 21 0.498 2.207 1.199 1.00 0.00 C ATOM 252 C ARG A 21 -0.377 2.529 -0.006 1.00 0.00 C ATOM 253 O ARG A 21 0.049 2.382 -1.149 1.00 0.00 O ATOM 254 CB ARG A 21 1.638 3.222 1.294 1.00 0.00 C ATOM 255 CG ARG A 21 1.164 4.633 1.578 1.00 0.00 C ATOM 256 CD ARG A 21 2.225 5.661 1.229 1.00 0.00 C ATOM 257 NE ARG A 21 1.661 7.007 1.120 1.00 0.00 N ATOM 258 CZ ARG A 21 2.381 8.099 0.865 1.00 0.00 C ATOM 259 NH1 ARG A 21 3.700 8.010 0.719 1.00 0.00 N ATOM 260 NH2 ARG A 21 1.780 9.279 0.751 1.00 0.00 N ATOM 0 H ARG A 21 1.822 0.757 0.475 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.126 2.265 2.091 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.326 2.912 2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.199 3.216 0.359 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.259 4.835 1.006 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.902 4.724 2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.003 5.654 1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.700 5.388 0.287 1.00 0.00 H new ATOM 0 HE ARG A 21 0.655 7.116 1.247 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.162 7.105 0.802 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.249 8.847 0.524 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.768 9.348 0.859 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.331 10.115 0.556 1.00 0.00 H new ATOM 274 N PRO A 22 -1.610 2.993 0.239 1.00 0.00 N ATOM 275 CA PRO A 22 -2.542 3.363 -0.827 1.00 0.00 C ATOM 276 C PRO A 22 -2.091 4.625 -1.554 1.00 0.00 C ATOM 277 O PRO A 22 -1.293 5.405 -1.021 1.00 0.00 O ATOM 278 CB PRO A 22 -3.856 3.612 -0.089 1.00 0.00 C ATOM 279 CG PRO A 22 -3.453 3.972 1.299 1.00 0.00 C ATOM 280 CD PRO A 22 -2.186 3.210 1.577 1.00 0.00 C ATOM 0 HA PRO A 22 -2.618 2.592 -1.594 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.425 4.415 -0.556 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.489 2.725 -0.099 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.290 5.046 1.391 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.233 3.705 2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.510 3.777 2.217 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.389 2.267 2.084 1.00 0.00 H new ATOM 288 N ASP A 23 -2.596 4.811 -2.769 1.00 0.00 N ATOM 289 CA ASP A 23 -2.249 5.971 -3.589 1.00 0.00 C ATOM 290 C ASP A 23 -2.585 7.269 -2.859 1.00 0.00 C ATOM 291 O ASP A 23 -1.714 8.111 -2.629 1.00 0.00 O ATOM 292 CB ASP A 23 -2.995 5.901 -4.929 1.00 0.00 C ATOM 293 CG ASP A 23 -2.671 7.054 -5.865 1.00 0.00 C ATOM 294 OD1 ASP A 23 -3.086 8.196 -5.579 1.00 0.00 O ATOM 295 OD2 ASP A 23 -2.011 6.807 -6.896 1.00 0.00 O ATOM 0 H ASP A 23 -3.253 4.169 -3.212 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.176 5.958 -3.778 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.749 4.962 -5.424 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.068 5.889 -4.738 1.00 0.00 H new ATOM 300 N GLY A 24 -3.845 7.414 -2.475 1.00 0.00 N ATOM 301 CA GLY A 24 -4.259 8.601 -1.769 1.00 0.00 C ATOM 302 C GLY A 24 -5.538 8.395 -0.989 1.00 0.00 C ATOM 303 O GLY A 24 -5.749 7.341 -0.386 1.00 0.00 O ATOM 0 H GLY A 24 -4.584 6.731 -2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.467 8.909 -1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.399 9.414 -2.482 1.00 0.00 H new ATOM 307 N VAL A 25 -6.391 9.405 -0.997 1.00 0.00 N ATOM 308 CA VAL A 25 -7.655 9.347 -0.280 1.00 0.00 C ATOM 309 C VAL A 25 -8.723 8.606 -1.076 1.00 0.00 C ATOM 310 O VAL A 25 -8.951 8.887 -2.252 1.00 0.00 O ATOM 311 CB VAL A 25 -8.166 10.759 0.090 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.272 11.386 1.149 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.244 11.657 -1.138 1.00 0.00 C ATOM 0 H VAL A 25 -6.230 10.280 -1.495 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.463 8.794 0.639 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.173 10.656 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.645 12.379 1.398 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.275 10.762 2.043 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.255 11.466 0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.606 12.643 -0.846 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.253 11.752 -1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.928 11.220 -1.865 1.00 0.00 H new ATOM 323 N GLY A 26 -9.376 7.663 -0.411 1.00 0.00 N ATOM 324 CA GLY A 26 -10.431 6.883 -1.035 1.00 0.00 C ATOM 325 C GLY A 26 -9.937 5.997 -2.161 1.00 0.00 C ATOM 326 O GLY A 26 -10.668 5.733 -3.116 1.00 0.00 O ATOM 0 H GLY A 26 -9.192 7.421 0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.911 6.263 -0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.193 7.560 -1.422 1.00 0.00 H new ATOM 330 N ILE A 27 -8.704 5.521 -2.052 1.00 0.00 N ATOM 331 CA ILE A 27 -8.139 4.651 -3.070 1.00 0.00 C ATOM 332 C ILE A 27 -7.545 3.411 -2.423 1.00 0.00 C ATOM 333 O ILE A 27 -6.827 3.499 -1.431 1.00 0.00 O ATOM 334 CB ILE A 27 -7.041 5.353 -3.897 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.503 6.744 -4.344 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.668 4.504 -5.107 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.455 7.521 -5.109 1.00 0.00 C ATOM 0 H ILE A 27 -8.079 5.723 -1.271 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.953 4.380 -3.743 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.160 5.472 -3.267 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.390 6.638 -4.968 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.798 7.318 -3.465 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.893 5.011 -5.682 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.297 3.536 -4.772 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.548 4.358 -5.734 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.857 8.494 -5.391 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.575 7.660 -4.481 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.177 6.970 -6.007 1.00 0.00 H new ATOM 349 N VAL A 28 -7.857 2.260 -2.990 1.00 0.00 N ATOM 350 CA VAL A 28 -7.359 0.992 -2.474 1.00 0.00 C ATOM 351 C VAL A 28 -6.023 0.630 -3.114 1.00 0.00 C ATOM 352 O VAL A 28 -5.162 0.029 -2.480 1.00 0.00 O ATOM 353 CB VAL A 28 -8.370 -0.156 -2.694 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.620 0.071 -1.857 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.732 -0.292 -4.167 1.00 0.00 C ATOM 0 H VAL A 28 -8.455 2.174 -3.812 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.218 1.121 -1.401 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.900 -1.087 -2.376 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.322 -0.746 -2.023 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.349 0.108 -0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.085 1.014 -2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.445 -1.107 -4.293 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.178 0.638 -4.519 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.832 -0.504 -4.745 1.00 0.00 H new ATOM 365 N ALA A 29 -5.855 1.007 -4.373 1.00 0.00 N ATOM 366 CA ALA A 29 -4.622 0.733 -5.093 1.00 0.00 C ATOM 367 C ALA A 29 -3.530 1.691 -4.645 1.00 0.00 C ATOM 368 O ALA A 29 -3.816 2.835 -4.294 1.00 0.00 O ATOM 369 CB ALA A 29 -4.849 0.843 -6.594 1.00 0.00 C ATOM 0 H ALA A 29 -6.559 1.505 -4.917 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.303 -0.285 -4.869 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.917 0.635 -7.119 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.607 0.122 -6.901 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.186 1.850 -6.838 1.00 0.00 H new ATOM 375 N GLY A 30 -2.293 1.223 -4.644 1.00 0.00 N ATOM 376 CA GLY A 30 -1.189 2.062 -4.228 1.00 0.00 C ATOM 377 C GLY A 30 0.151 1.400 -4.461 1.00 0.00 C ATOM 378 O GLY A 30 0.354 0.730 -5.476 1.00 0.00 O ATOM 0 H GLY A 30 -2.033 0.277 -4.924 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.226 3.005 -4.773 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.295 2.301 -3.170 1.00 0.00 H new ATOM 382 N VAL A 31 1.064 1.569 -3.519 1.00 0.00 N ATOM 383 CA VAL A 31 2.385 0.980 -3.626 1.00 0.00 C ATOM 384 C VAL A 31 2.966 0.694 -2.240 1.00 0.00 C ATOM 385 O VAL A 31 2.837 1.499 -1.319 1.00 0.00 O ATOM 386 CB VAL A 31 3.340 1.898 -4.434 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.519 3.248 -3.751 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.685 1.225 -4.660 1.00 0.00 C ATOM 0 H VAL A 31 0.912 2.112 -2.669 1.00 0.00 H new ATOM 0 HA VAL A 31 2.287 0.035 -4.161 1.00 0.00 H new ATOM 0 HB VAL A 31 2.882 2.074 -5.407 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.193 3.868 -4.342 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.552 3.744 -3.665 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.940 3.100 -2.757 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.334 1.891 -5.229 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.147 1.002 -3.698 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.540 0.299 -5.216 1.00 0.00 H new ATOM 398 N CYS A 32 3.605 -0.457 -2.104 1.00 0.00 N ATOM 399 CA CYS A 32 4.220 -0.846 -0.844 1.00 0.00 C ATOM 400 C CYS A 32 5.457 0.021 -0.621 1.00 0.00 C ATOM 401 O CYS A 32 6.195 0.301 -1.567 1.00 0.00 O ATOM 402 CB CYS A 32 4.585 -2.336 -0.884 1.00 0.00 C ATOM 403 SG CYS A 32 4.938 -3.087 0.738 1.00 0.00 S ATOM 0 H CYS A 32 3.712 -1.141 -2.853 1.00 0.00 H new ATOM 0 HA CYS A 32 3.527 -0.695 -0.017 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.765 -2.883 -1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.458 -2.464 -1.524 1.00 0.00 H new ATOM 408 N VAL A 33 5.666 0.477 0.604 1.00 0.00 N ATOM 409 CA VAL A 33 6.806 1.340 0.901 1.00 0.00 C ATOM 410 C VAL A 33 8.122 0.565 0.922 1.00 0.00 C ATOM 411 O VAL A 33 8.151 -0.603 0.477 1.00 0.00 O ATOM 412 CB VAL A 33 6.625 2.084 2.241 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.422 3.012 2.177 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.486 1.100 3.392 1.00 0.00 C ATOM 415 OXT VAL A 33 9.136 1.137 1.370 1.00 0.00 O ATOM 0 H VAL A 33 5.069 0.268 1.404 1.00 0.00 H new ATOM 0 HA VAL A 33 6.849 2.072 0.095 1.00 0.00 H new ATOM 0 HB VAL A 33 7.515 2.688 2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.310 3.528 3.130 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.569 3.744 1.383 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.524 2.430 1.972 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.360 1.648 4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.617 0.464 3.224 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.382 0.482 3.452 1.00 0.00 H new