USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 151 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 87:sc= 0.173 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 2.623 -7.366 16.516 1.00 0.00 N ATOM 21 CA ALA A 2 2.476 -6.859 15.157 1.00 0.00 C ATOM 22 C ALA A 2 1.984 -7.954 14.213 1.00 0.00 C ATOM 23 O ALA A 2 2.783 -8.652 13.590 1.00 0.00 O ATOM 24 CB ALA A 2 3.795 -6.287 14.664 1.00 0.00 C ATOM 0 HA ALA A 2 1.730 -6.064 15.169 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.672 -5.912 13.648 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.105 -5.471 15.317 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.556 -7.067 14.673 1.00 0.00 H new ATOM 30 N PRO A 3 0.654 -8.117 14.095 1.00 0.00 N ATOM 31 CA PRO A 3 0.059 -9.132 13.220 1.00 0.00 C ATOM 32 C PRO A 3 0.249 -8.808 11.743 1.00 0.00 C ATOM 33 O PRO A 3 0.570 -7.673 11.379 1.00 0.00 O ATOM 34 CB PRO A 3 -1.426 -9.093 13.588 1.00 0.00 C ATOM 35 CG PRO A 3 -1.648 -7.717 14.115 1.00 0.00 C ATOM 36 CD PRO A 3 -0.369 -7.325 14.802 1.00 0.00 C ATOM 0 HA PRO A 3 0.521 -10.109 13.359 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.055 -9.291 12.720 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.669 -9.848 14.336 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.886 -7.024 13.308 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.487 -7.696 14.811 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.179 -6.255 14.717 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.396 -7.561 15.866 1.00 0.00 H new ATOM 44 N ARG A 4 0.046 -9.808 10.889 1.00 0.00 N ATOM 45 CA ARG A 4 0.195 -9.619 9.452 1.00 0.00 C ATOM 46 C ARG A 4 -1.040 -8.990 8.840 1.00 0.00 C ATOM 47 O ARG A 4 -1.123 -8.785 7.629 1.00 0.00 O ATOM 48 CB ARG A 4 0.504 -10.950 8.782 1.00 0.00 C ATOM 49 CG ARG A 4 1.404 -10.830 7.563 1.00 0.00 C ATOM 50 CD ARG A 4 1.971 -12.180 7.154 1.00 0.00 C ATOM 51 NE ARG A 4 2.554 -12.895 8.287 1.00 0.00 N ATOM 52 CZ ARG A 4 2.794 -14.204 8.292 1.00 0.00 C ATOM 53 NH1 ARG A 4 2.505 -14.944 7.229 1.00 0.00 N ATOM 54 NH2 ARG A 4 3.326 -14.776 9.364 1.00 0.00 N ATOM 0 H ARG A 4 -0.221 -10.752 11.167 1.00 0.00 H new ATOM 0 HA ARG A 4 1.026 -8.933 9.287 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.978 -11.610 9.508 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.432 -11.423 8.485 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.840 -10.405 6.733 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.221 -10.141 7.779 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.181 -12.786 6.711 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.731 -12.036 6.386 1.00 0.00 H new ATOM 0 HE ARG A 4 2.791 -12.360 9.122 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.096 -14.510 6.401 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.692 -15.947 7.240 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.551 -14.213 10.184 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.510 -15.779 9.368 1.00 0.00 H new ATOM 68 N GLY A 5 -1.988 -8.659 9.712 1.00 0.00 N ATOM 69 CA GLY A 5 -3.215 -8.024 9.286 1.00 0.00 C ATOM 70 C GLY A 5 -2.972 -6.590 8.885 1.00 0.00 C ATOM 71 O GLY A 5 -3.328 -6.168 7.784 1.00 0.00 O ATOM 0 H GLY A 5 -1.923 -8.823 10.717 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.640 -8.573 8.446 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.947 -8.060 10.093 1.00 0.00 H new ATOM 75 N PHE A 6 -2.336 -5.849 9.781 1.00 0.00 N ATOM 76 CA PHE A 6 -2.006 -4.457 9.528 1.00 0.00 C ATOM 77 C PHE A 6 -0.640 -4.364 8.860 1.00 0.00 C ATOM 78 O PHE A 6 -0.388 -3.465 8.058 1.00 0.00 O ATOM 79 CB PHE A 6 -2.013 -3.657 10.832 1.00 0.00 C ATOM 80 CG PHE A 6 -2.491 -2.241 10.667 1.00 0.00 C ATOM 81 CD1 PHE A 6 -3.603 -1.955 9.889 1.00 0.00 C ATOM 82 CD2 PHE A 6 -1.828 -1.196 11.290 1.00 0.00 C ATOM 83 CE1 PHE A 6 -4.043 -0.655 9.737 1.00 0.00 C ATOM 84 CE2 PHE A 6 -2.263 0.107 11.141 1.00 0.00 C ATOM 85 CZ PHE A 6 -3.372 0.377 10.364 1.00 0.00 C ATOM 0 H PHE A 6 -2.038 -6.192 10.694 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.758 -4.034 8.863 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.650 -4.165 11.556 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.005 -3.645 11.247 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.131 -2.758 9.396 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.961 -1.402 11.899 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.910 -0.445 9.129 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.737 0.913 11.631 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.715 1.394 10.246 1.00 0.00 H new ATOM 95 N SER A 7 0.237 -5.311 9.191 1.00 0.00 N ATOM 96 CA SER A 7 1.572 -5.345 8.611 1.00 0.00 C ATOM 97 C SER A 7 1.490 -5.552 7.104 1.00 0.00 C ATOM 98 O SER A 7 2.314 -5.033 6.348 1.00 0.00 O ATOM 99 CB SER A 7 2.402 -6.460 9.249 1.00 0.00 C ATOM 100 OG SER A 7 3.790 -6.229 9.074 1.00 0.00 O ATOM 0 H SER A 7 0.045 -6.061 9.855 1.00 0.00 H new ATOM 0 HA SER A 7 2.058 -4.390 8.808 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.173 -6.525 10.313 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.131 -7.418 8.805 1.00 0.00 H new ATOM 0 HG SER A 7 4.298 -6.955 9.492 1.00 0.00 H new ATOM 106 N CYS A 8 0.487 -6.311 6.671 1.00 0.00 N ATOM 107 CA CYS A 8 0.291 -6.584 5.252 1.00 0.00 C ATOM 108 C CYS A 8 -0.584 -5.510 4.609 1.00 0.00 C ATOM 109 O CYS A 8 -0.327 -5.078 3.486 1.00 0.00 O ATOM 110 CB CYS A 8 -0.349 -7.961 5.059 1.00 0.00 C ATOM 111 SG CYS A 8 -0.665 -8.394 3.333 1.00 0.00 S ATOM 0 H CYS A 8 -0.202 -6.748 7.283 1.00 0.00 H new ATOM 0 HA CYS A 8 1.267 -6.574 4.767 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.302 -8.717 5.498 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.290 -7.992 5.608 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.204 -9.575 3.274 1.00 0.00 H new ATOM 117 N LEU A 9 -1.620 -5.088 5.328 1.00 0.00 N ATOM 118 CA LEU A 9 -2.534 -4.067 4.827 1.00 0.00 C ATOM 119 C LEU A 9 -1.782 -2.791 4.449 1.00 0.00 C ATOM 120 O LEU A 9 -2.096 -2.150 3.445 1.00 0.00 O ATOM 121 CB LEU A 9 -3.605 -3.752 5.875 1.00 0.00 C ATOM 122 CG LEU A 9 -4.997 -4.309 5.565 1.00 0.00 C ATOM 123 CD1 LEU A 9 -5.612 -3.578 4.383 1.00 0.00 C ATOM 124 CD2 LEU A 9 -4.927 -5.804 5.294 1.00 0.00 C ATOM 0 H LEU A 9 -1.847 -5.437 6.259 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.015 -4.458 3.931 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.278 -4.147 6.837 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.679 -2.670 5.983 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.633 -4.149 6.436 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.601 -3.987 4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.700 -2.517 4.617 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.977 -3.705 3.506 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.926 -6.181 5.076 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.275 -5.989 4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.530 -6.315 6.171 1.00 0.00 H new ATOM 136 N LEU A 10 -0.793 -2.429 5.257 1.00 0.00 N ATOM 137 CA LEU A 10 0.001 -1.230 5.007 1.00 0.00 C ATOM 138 C LEU A 10 0.661 -1.287 3.632 1.00 0.00 C ATOM 139 O LEU A 10 0.911 -0.255 3.009 1.00 0.00 O ATOM 140 CB LEU A 10 1.066 -1.060 6.093 1.00 0.00 C ATOM 141 CG LEU A 10 2.209 -2.077 6.046 1.00 0.00 C ATOM 142 CD1 LEU A 10 3.354 -1.553 5.194 1.00 0.00 C ATOM 143 CD2 LEU A 10 2.693 -2.399 7.453 1.00 0.00 C ATOM 0 H LEU A 10 -0.521 -2.948 6.092 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.670 -0.371 5.030 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.488 -0.058 6.013 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.582 -1.125 7.068 1.00 0.00 H new ATOM 0 HG LEU A 10 1.836 -2.995 5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.158 -2.289 5.172 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.999 -1.372 4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.727 -0.621 5.619 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.506 -3.124 7.401 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.049 -1.487 7.933 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.871 -2.817 8.034 1.00 0.00 H new ATOM 155 N LEU A 11 0.941 -2.499 3.164 1.00 0.00 N ATOM 156 CA LEU A 11 1.573 -2.691 1.863 1.00 0.00 C ATOM 157 C LEU A 11 0.737 -2.065 0.751 1.00 0.00 C ATOM 158 O LEU A 11 1.268 -1.647 -0.279 1.00 0.00 O ATOM 159 CB LEU A 11 1.779 -4.182 1.588 1.00 0.00 C ATOM 160 CG LEU A 11 3.124 -4.546 0.958 1.00 0.00 C ATOM 161 CD1 LEU A 11 3.354 -3.740 -0.311 1.00 0.00 C ATOM 162 CD2 LEU A 11 4.255 -4.315 1.950 1.00 0.00 C ATOM 0 H LEU A 11 0.740 -3.364 3.666 1.00 0.00 H new ATOM 0 HA LEU A 11 2.543 -2.195 1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.676 -4.726 2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.982 -4.528 0.930 1.00 0.00 H new ATOM 0 HG LEU A 11 3.107 -5.603 0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.316 -4.012 -0.746 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.559 -3.953 -1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.352 -2.677 -0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.205 -4.579 1.486 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.273 -3.265 2.243 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.097 -4.935 2.832 1.00 0.00 H new ATOM 174 N LEU A 12 -0.574 -2.004 0.962 1.00 0.00 N ATOM 175 CA LEU A 12 -1.483 -1.430 -0.024 1.00 0.00 C ATOM 176 C LEU A 12 -1.111 0.017 -0.332 1.00 0.00 C ATOM 177 O LEU A 12 -1.347 0.506 -1.436 1.00 0.00 O ATOM 178 CB LEU A 12 -2.926 -1.501 0.478 1.00 0.00 C ATOM 179 CG LEU A 12 -3.632 -2.836 0.235 1.00 0.00 C ATOM 180 CD1 LEU A 12 -2.940 -3.952 1.003 1.00 0.00 C ATOM 181 CD2 LEU A 12 -5.097 -2.743 0.631 1.00 0.00 C ATOM 0 H LEU A 12 -1.031 -2.345 1.808 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.396 -2.012 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.933 -1.293 1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.501 -0.710 -0.004 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.578 -3.067 -0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.455 -4.895 0.819 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.905 -4.034 0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.963 -3.728 2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.584 -3.702 0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.173 -2.490 1.689 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.586 -1.971 0.037 1.00 0.00 H new ATOM 193 N THR A 13 -0.527 0.697 0.650 1.00 0.00 N ATOM 194 CA THR A 13 -0.123 2.089 0.482 1.00 0.00 C ATOM 195 C THR A 13 0.844 2.238 -0.688 1.00 0.00 C ATOM 196 O THR A 13 0.883 3.279 -1.346 1.00 0.00 O ATOM 197 CB THR A 13 0.526 2.611 1.765 1.00 0.00 C ATOM 198 OG1 THR A 13 -0.361 2.459 2.880 1.00 0.00 O ATOM 199 CG2 THR A 13 0.892 4.071 1.617 1.00 0.00 C ATOM 0 H THR A 13 -0.323 0.307 1.570 1.00 0.00 H new ATOM 0 HA THR A 13 -1.016 2.677 0.269 1.00 0.00 H new ATOM 0 HB THR A 13 1.429 2.027 1.944 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.246 1.567 3.270 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.352 4.426 2.539 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.595 4.188 0.792 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.007 4.653 1.413 1.00 0.00 H new ATOM 207 N SER A 14 1.625 1.194 -0.941 1.00 0.00 N ATOM 208 CA SER A 14 2.593 1.210 -2.032 1.00 0.00 C ATOM 209 C SER A 14 2.038 0.500 -3.263 1.00 0.00 C ATOM 210 O SER A 14 2.365 0.852 -4.397 1.00 0.00 O ATOM 211 CB SER A 14 3.900 0.548 -1.594 1.00 0.00 C ATOM 212 OG SER A 14 4.302 1.009 -0.316 1.00 0.00 O ATOM 0 H SER A 14 1.607 0.326 -0.406 1.00 0.00 H new ATOM 0 HA SER A 14 2.791 2.250 -2.292 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.773 -0.534 -1.570 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.681 0.761 -2.323 1.00 0.00 H new ATOM 0 HG SER A 14 5.139 0.569 -0.058 1.00 0.00 H new ATOM 218 N GLU A 15 1.196 -0.503 -3.032 1.00 0.00 N ATOM 219 CA GLU A 15 0.595 -1.264 -4.122 1.00 0.00 C ATOM 220 C GLU A 15 -0.349 -0.389 -4.941 1.00 0.00 C ATOM 221 O GLU A 15 -0.460 -0.548 -6.157 1.00 0.00 O ATOM 222 CB GLU A 15 -0.161 -2.473 -3.571 1.00 0.00 C ATOM 223 CG GLU A 15 0.733 -3.482 -2.869 1.00 0.00 C ATOM 224 CD GLU A 15 1.721 -4.140 -3.812 1.00 0.00 C ATOM 225 OE1 GLU A 15 1.359 -4.371 -4.985 1.00 0.00 O ATOM 226 OE2 GLU A 15 2.858 -4.423 -3.378 1.00 0.00 O ATOM 0 H GLU A 15 0.915 -0.807 -2.100 1.00 0.00 H new ATOM 0 HA GLU A 15 1.396 -1.612 -4.774 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.923 -2.127 -2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.682 -2.969 -4.390 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.278 -2.983 -2.068 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.114 -4.249 -2.404 1.00 0.00 H new ATOM 233 N ILE A 16 -1.027 0.535 -4.268 1.00 0.00 N ATOM 234 CA ILE A 16 -1.960 1.435 -4.935 1.00 0.00 C ATOM 235 C ILE A 16 -1.275 2.728 -5.375 1.00 0.00 C ATOM 236 O ILE A 16 -1.940 3.693 -5.752 1.00 0.00 O ATOM 237 CB ILE A 16 -3.150 1.786 -4.022 1.00 0.00 C ATOM 238 CG1 ILE A 16 -3.721 0.520 -3.378 1.00 0.00 C ATOM 239 CG2 ILE A 16 -4.227 2.516 -4.811 1.00 0.00 C ATOM 240 CD1 ILE A 16 -4.730 0.799 -2.286 1.00 0.00 C ATOM 0 H ILE A 16 -0.948 0.680 -3.261 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.325 0.907 -5.816 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.796 2.446 -3.230 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.192 -0.089 -4.149 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.902 -0.068 -2.963 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.061 2.757 -4.152 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.814 3.436 -5.225 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.579 1.879 -5.622 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.092 -0.144 -1.875 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.258 1.382 -1.495 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.568 1.360 -2.700 1.00 0.00 H new ATOM 252 N ASP A 17 0.054 2.744 -5.325 1.00 0.00 N ATOM 253 CA ASP A 17 0.819 3.920 -5.720 1.00 0.00 C ATOM 254 C ASP A 17 1.505 3.697 -7.060 1.00 0.00 C ATOM 255 O ASP A 17 2.541 4.296 -7.351 1.00 0.00 O ATOM 256 CB ASP A 17 1.855 4.246 -4.652 1.00 0.00 C ATOM 257 CG ASP A 17 2.061 5.737 -4.476 1.00 0.00 C ATOM 258 OD1 ASP A 17 1.147 6.509 -4.834 1.00 0.00 O ATOM 259 OD2 ASP A 17 3.137 6.134 -3.980 1.00 0.00 O ATOM 0 H ASP A 17 0.622 1.956 -5.015 1.00 0.00 H new ATOM 0 HA ASP A 17 0.131 4.759 -5.824 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.542 3.812 -3.703 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.804 3.781 -4.918 1.00 0.00 H new ATOM 264 N LEU A 18 0.918 2.829 -7.869 1.00 0.00 N ATOM 265 CA LEU A 18 1.462 2.514 -9.184 1.00 0.00 C ATOM 266 C LEU A 18 1.216 3.658 -10.168 1.00 0.00 C ATOM 267 O LEU A 18 2.160 4.262 -10.677 1.00 0.00 O ATOM 268 CB LEU A 18 0.848 1.216 -9.717 1.00 0.00 C ATOM 269 CG LEU A 18 1.843 0.076 -9.945 1.00 0.00 C ATOM 270 CD1 LEU A 18 2.786 0.411 -11.090 1.00 0.00 C ATOM 271 CD2 LEU A 18 2.626 -0.208 -8.671 1.00 0.00 C ATOM 0 H LEU A 18 0.061 2.327 -7.638 1.00 0.00 H new ATOM 0 HA LEU A 18 2.539 2.379 -9.081 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.085 0.878 -9.016 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.342 1.431 -10.658 1.00 0.00 H new ATOM 0 HG LEU A 18 1.285 -0.821 -10.213 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.486 -0.411 -11.237 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.210 0.565 -12.003 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.339 1.320 -10.852 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.329 -1.021 -8.850 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.173 0.686 -8.373 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.937 -0.493 -7.876 1.00 0.00 H new ATOM 283 N PRO A 19 -0.062 3.971 -10.453 1.00 0.00 N ATOM 284 CA PRO A 19 -0.417 5.048 -11.384 1.00 0.00 C ATOM 285 C PRO A 19 -0.014 6.423 -10.863 1.00 0.00 C ATOM 286 O PRO A 19 0.715 7.160 -11.528 1.00 0.00 O ATOM 287 CB PRO A 19 -1.942 4.944 -11.498 1.00 0.00 C ATOM 288 CG PRO A 19 -2.378 4.227 -10.267 1.00 0.00 C ATOM 289 CD PRO A 19 -1.252 3.304 -9.896 1.00 0.00 C ATOM 0 HA PRO A 19 0.100 4.942 -12.338 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.400 5.931 -11.562 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.233 4.398 -12.396 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.586 4.930 -9.461 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.296 3.668 -10.447 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.174 3.180 -8.816 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.391 2.310 -10.322 1.00 0.00 H new ATOM 297 N VAL A 20 -0.492 6.762 -9.671 1.00 0.00 N ATOM 298 CA VAL A 20 -0.181 8.049 -9.061 1.00 0.00 C ATOM 299 C VAL A 20 -0.657 9.201 -9.940 1.00 0.00 C ATOM 300 O VAL A 20 -0.053 10.274 -9.956 1.00 0.00 O ATOM 301 CB VAL A 20 1.330 8.204 -8.806 1.00 0.00 C ATOM 302 CG1 VAL A 20 1.605 9.418 -7.931 1.00 0.00 C ATOM 303 CG2 VAL A 20 1.899 6.941 -8.174 1.00 0.00 C ATOM 0 H VAL A 20 -1.096 6.163 -9.108 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.706 8.080 -8.106 1.00 0.00 H new ATOM 0 HB VAL A 20 1.826 8.358 -9.764 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.678 9.510 -7.763 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.238 10.316 -8.428 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.097 9.300 -6.974 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.968 7.070 -8.002 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.398 6.752 -7.224 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.739 6.095 -8.843 1.00 0.00 H new