USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 161 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 Set 1.1: A 1 LEU N :NH3+ 140:sc= -0.276 (180deg=-0.389) USER MOD Set 1.2: A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 160:sc= 0.417 (180deg=-0.0535) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.930 -0.432 0.334 1.00 22.01 N ATOM 2 CA LEU A 1 2.538 -0.146 -1.042 1.00 0.14 C ATOM 3 C LEU A 1 2.593 -1.407 -1.897 1.00 64.42 C ATOM 4 O LEU A 1 3.056 -1.377 -3.037 1.00 34.01 O ATOM 5 CB LEU A 1 3.447 0.929 -1.639 1.00 3.52 C ATOM 6 CG LEU A 1 3.237 2.352 -1.118 1.00 32.42 C ATOM 7 CD1 LEU A 1 4.572 3.010 -0.809 1.00 3.03 C ATOM 8 CD2 LEU A 1 2.453 3.179 -2.127 1.00 22.43 C ATOM 0 H1 LEU A 1 3.518 0.346 0.696 1.00 22.01 H new ATOM 0 H2 LEU A 1 2.079 -0.528 0.925 1.00 22.01 H new ATOM 0 H3 LEU A 1 3.473 -1.319 0.363 1.00 22.01 H new ATOM 0 HA LEU A 1 1.511 0.220 -1.033 1.00 0.14 H new ATOM 0 HB2 LEU A 1 4.483 0.645 -1.453 1.00 3.52 H new ATOM 0 HB3 LEU A 1 3.307 0.935 -2.720 1.00 3.52 H new ATOM 0 HG LEU A 1 2.660 2.299 -0.195 1.00 32.42 H new ATOM 0 HD11 LEU A 1 4.402 4.021 -0.440 1.00 3.03 H new ATOM 0 HD12 LEU A 1 5.097 2.430 -0.050 1.00 3.03 H new ATOM 0 HD13 LEU A 1 5.176 3.051 -1.716 1.00 3.03 H new ATOM 0 HD21 LEU A 1 2.313 4.188 -1.740 1.00 22.43 H new ATOM 0 HD22 LEU A 1 3.003 3.224 -3.067 1.00 22.43 H new ATOM 0 HD23 LEU A 1 1.480 2.718 -2.298 1.00 22.43 H new ATOM 20 N GLY A 2 2.117 -2.516 -1.339 1.00 73.33 N ATOM 21 CA GLY A 2 2.119 -3.772 -2.066 1.00 62.50 C ATOM 22 C GLY A 2 3.497 -4.401 -2.133 1.00 10.05 C ATOM 23 O GLY A 2 3.753 -5.267 -2.969 1.00 62.03 O ATOM 0 H GLY A 2 1.730 -2.567 -0.397 1.00 73.33 H new ATOM 0 HA2 GLY A 2 1.429 -4.467 -1.587 1.00 62.50 H new ATOM 0 HA3 GLY A 2 1.750 -3.603 -3.078 1.00 62.50 H new ATOM 27 N LYS A 3 4.388 -3.964 -1.250 1.00 3.45 N ATOM 28 CA LYS A 3 5.748 -4.488 -1.211 1.00 23.05 C ATOM 29 C LYS A 3 5.881 -5.578 -0.152 1.00 72.41 C ATOM 30 O LYS A 3 6.593 -6.564 -0.348 1.00 14.31 O ATOM 31 CB LYS A 3 6.743 -3.361 -0.924 1.00 63.14 C ATOM 32 CG LYS A 3 7.680 -3.068 -2.084 1.00 11.23 C ATOM 33 CD LYS A 3 7.186 -1.898 -2.918 1.00 14.23 C ATOM 34 CE LYS A 3 6.798 -2.338 -4.321 1.00 33.00 C ATOM 35 NZ LYS A 3 5.374 -2.769 -4.394 1.00 0.44 N ATOM 0 H LYS A 3 4.192 -3.247 -0.551 1.00 3.45 H new ATOM 0 HA LYS A 3 5.971 -4.923 -2.185 1.00 23.05 H new ATOM 0 HB2 LYS A 3 6.191 -2.455 -0.676 1.00 63.14 H new ATOM 0 HB3 LYS A 3 7.335 -3.624 -0.047 1.00 63.14 H new ATOM 0 HG2 LYS A 3 8.677 -2.848 -1.701 1.00 11.23 H new ATOM 0 HG3 LYS A 3 7.769 -3.953 -2.714 1.00 11.23 H new ATOM 0 HD2 LYS A 3 6.327 -1.438 -2.429 1.00 14.23 H new ATOM 0 HD3 LYS A 3 7.964 -1.137 -2.976 1.00 14.23 H new ATOM 0 HE2 LYS A 3 6.965 -1.517 -5.018 1.00 33.00 H new ATOM 0 HE3 LYS A 3 7.442 -3.159 -4.635 1.00 33.00 H new ATOM 0 HZ1 LYS A 3 5.051 -2.735 -5.382 1.00 0.44 H new ATOM 0 HZ2 LYS A 3 5.287 -3.741 -4.034 1.00 0.44 H new ATOM 0 HZ3 LYS A 3 4.788 -2.132 -3.817 1.00 0.44 H new ATOM 49 N TYR A 4 5.191 -5.396 0.968 1.00 35.00 N ATOM 50 CA TYR A 4 5.232 -6.364 2.058 1.00 62.04 C ATOM 51 C TYR A 4 4.450 -7.623 1.698 1.00 73.32 C ATOM 52 O TYR A 4 4.965 -8.736 1.796 1.00 64.20 O ATOM 53 CB TYR A 4 4.667 -5.747 3.338 1.00 75.02 C ATOM 54 CG TYR A 4 4.637 -4.235 3.320 1.00 72.44 C ATOM 55 CD1 TYR A 4 5.746 -3.494 3.708 1.00 34.24 C ATOM 56 CD2 TYR A 4 3.500 -3.548 2.913 1.00 74.55 C ATOM 57 CE1 TYR A 4 5.722 -2.113 3.694 1.00 64.10 C ATOM 58 CE2 TYR A 4 3.468 -2.167 2.894 1.00 72.45 C ATOM 59 CZ TYR A 4 4.581 -1.454 3.286 1.00 64.34 C ATOM 60 OH TYR A 4 4.555 -0.079 3.268 1.00 12.45 O ATOM 0 H TYR A 4 4.596 -4.587 1.145 1.00 35.00 H new ATOM 0 HA TYR A 4 6.273 -6.640 2.225 1.00 62.04 H new ATOM 0 HB2 TYR A 4 3.655 -6.120 3.495 1.00 75.02 H new ATOM 0 HB3 TYR A 4 5.265 -6.080 4.186 1.00 75.02 H new ATOM 0 HD1 TYR A 4 6.642 -4.006 4.026 1.00 34.24 H new ATOM 0 HD2 TYR A 4 2.626 -4.103 2.606 1.00 74.55 H new ATOM 0 HE1 TYR A 4 6.592 -1.552 4.001 1.00 64.10 H new ATOM 0 HE2 TYR A 4 2.576 -1.649 2.574 1.00 72.45 H new ATOM 0 HH TYR A 4 3.679 0.228 2.955 1.00 12.45 H new ATOM 70 N GLU A 5 3.201 -7.437 1.280 1.00 24.41 N ATOM 71 CA GLU A 5 2.347 -8.558 0.906 1.00 60.15 C ATOM 72 C GLU A 5 2.936 -9.319 -0.279 1.00 31.11 C ATOM 73 O GLU A 5 2.435 -10.376 -0.661 1.00 30.33 O ATOM 74 CB GLU A 5 0.941 -8.063 0.560 1.00 62.14 C ATOM 75 CG GLU A 5 0.247 -7.350 1.708 1.00 21.41 C ATOM 76 CD GLU A 5 -0.350 -8.313 2.716 1.00 2.24 C ATOM 77 OE1 GLU A 5 0.254 -9.381 2.947 1.00 31.22 O ATOM 78 OE2 GLU A 5 -1.421 -7.997 3.275 1.00 53.20 O ATOM 0 H GLU A 5 2.759 -6.522 1.192 1.00 24.41 H new ATOM 0 HA GLU A 5 2.287 -9.236 1.757 1.00 60.15 H new ATOM 0 HB2 GLU A 5 1.003 -7.387 -0.292 1.00 62.14 H new ATOM 0 HB3 GLU A 5 0.332 -8.912 0.250 1.00 62.14 H new ATOM 0 HG2 GLU A 5 0.962 -6.699 2.212 1.00 21.41 H new ATOM 0 HG3 GLU A 5 -0.541 -6.711 1.311 1.00 21.41 H new ATOM 85 N GLN A 6 4.002 -8.772 -0.855 1.00 74.41 N ATOM 86 CA GLN A 6 4.658 -9.399 -1.997 1.00 12.24 C ATOM 87 C GLN A 6 5.820 -10.275 -1.543 1.00 25.34 C ATOM 88 O GLN A 6 6.079 -11.330 -2.122 1.00 70.25 O ATOM 89 CB GLN A 6 5.158 -8.332 -2.972 1.00 63.44 C ATOM 90 CG GLN A 6 5.054 -8.746 -4.432 1.00 1.05 C ATOM 91 CD GLN A 6 6.378 -9.217 -5.001 1.00 0.53 C ATOM 92 OE1 GLN A 6 7.146 -9.906 -4.329 1.00 32.11 O ATOM 93 NE2 GLN A 6 6.653 -8.846 -6.246 1.00 13.32 N ATOM 0 H GLN A 6 4.429 -7.897 -0.550 1.00 74.41 H new ATOM 0 HA GLN A 6 3.928 -10.030 -2.503 1.00 12.24 H new ATOM 0 HB2 GLN A 6 4.586 -7.417 -2.821 1.00 63.44 H new ATOM 0 HB3 GLN A 6 6.198 -8.100 -2.742 1.00 63.44 H new ATOM 0 HG2 GLN A 6 4.317 -9.544 -4.528 1.00 1.05 H new ATOM 0 HG3 GLN A 6 4.690 -7.903 -5.020 1.00 1.05 H new ATOM 0 HE21 GLN A 6 5.988 -8.275 -6.767 1.00 13.32 H new ATOM 0 HE22 GLN A 6 7.530 -9.132 -6.682 1.00 13.32 H new ATOM 102 N TYR A 7 6.518 -9.832 -0.503 1.00 43.31 N ATOM 103 CA TYR A 7 7.656 -10.574 0.027 1.00 35.40 C ATOM 104 C TYR A 7 7.259 -11.362 1.272 1.00 3.23 C ATOM 105 O TYR A 7 7.938 -12.313 1.660 1.00 34.52 O ATOM 106 CB TYR A 7 8.805 -9.621 0.357 1.00 0.23 C ATOM 107 CG TYR A 7 8.767 -9.095 1.774 1.00 2.43 C ATOM 108 CD1 TYR A 7 9.115 -9.906 2.847 1.00 14.13 C ATOM 109 CD2 TYR A 7 8.385 -7.785 2.040 1.00 73.41 C ATOM 110 CE1 TYR A 7 9.081 -9.429 4.143 1.00 34.54 C ATOM 111 CE2 TYR A 7 8.349 -7.300 3.333 1.00 42.02 C ATOM 112 CZ TYR A 7 8.698 -8.126 4.381 1.00 14.11 C ATOM 113 OH TYR A 7 8.664 -7.647 5.671 1.00 72.12 O ATOM 0 H TYR A 7 6.316 -8.962 -0.010 1.00 43.31 H new ATOM 0 HA TYR A 7 7.986 -11.278 -0.737 1.00 35.40 H new ATOM 0 HB2 TYR A 7 9.752 -10.137 0.195 1.00 0.23 H new ATOM 0 HB3 TYR A 7 8.778 -8.779 -0.335 1.00 0.23 H new ATOM 0 HD1 TYR A 7 9.417 -10.927 2.665 1.00 14.13 H new ATOM 0 HD2 TYR A 7 8.112 -7.135 1.222 1.00 73.41 H new ATOM 0 HE1 TYR A 7 9.353 -10.074 4.966 1.00 34.54 H new ATOM 0 HE2 TYR A 7 8.049 -6.280 3.522 1.00 42.02 H new ATOM 0 HH TYR A 7 8.374 -6.711 5.665 1.00 72.12 H new ATOM 123 N ILE A 8 6.156 -10.958 1.893 1.00 4.15 N ATOM 124 CA ILE A 8 5.668 -11.626 3.093 1.00 0.24 C ATOM 125 C ILE A 8 4.754 -12.794 2.739 1.00 24.10 C ATOM 126 O ILE A 8 4.473 -13.653 3.575 1.00 14.44 O ATOM 127 CB ILE A 8 4.904 -10.651 4.009 1.00 3.10 C ATOM 128 CG1 ILE A 8 4.933 -11.148 5.456 1.00 54.31 C ATOM 129 CG2 ILE A 8 3.471 -10.486 3.528 1.00 55.51 C ATOM 130 CD1 ILE A 8 6.045 -10.541 6.282 1.00 44.15 C ATOM 0 H ILE A 8 5.584 -10.172 1.585 1.00 4.15 H new ATOM 0 HA ILE A 8 6.543 -12.000 3.624 1.00 0.24 H new ATOM 0 HB ILE A 8 5.394 -9.678 3.969 1.00 3.10 H new ATOM 0 HG12 ILE A 8 3.977 -10.923 5.928 1.00 54.31 H new ATOM 0 HG13 ILE A 8 5.041 -12.233 5.457 1.00 54.31 H new ATOM 0 HG21 ILE A 8 2.944 -9.794 4.185 1.00 55.51 H new ATOM 0 HG22 ILE A 8 3.471 -10.092 2.512 1.00 55.51 H new ATOM 0 HG23 ILE A 8 2.969 -11.453 3.542 1.00 55.51 H new ATOM 0 HD11 ILE A 8 6.004 -10.939 7.296 1.00 44.15 H new ATOM 0 HD12 ILE A 8 7.007 -10.788 5.834 1.00 44.15 H new ATOM 0 HD13 ILE A 8 5.926 -9.458 6.312 1.00 44.15 H new ATOM 142 N LYS A 9 4.295 -12.822 1.493 1.00 41.25 N ATOM 143 CA LYS A 9 3.415 -13.886 1.024 1.00 24.22 C ATOM 144 C LYS A 9 4.207 -15.157 0.731 1.00 50.43 C ATOM 145 O LYS A 9 3.630 -16.207 0.448 1.00 43.33 O ATOM 146 CB LYS A 9 2.664 -13.439 -0.232 1.00 31.23 C ATOM 147 CG LYS A 9 3.574 -13.131 -1.408 1.00 62.50 C ATOM 148 CD LYS A 9 2.929 -13.517 -2.728 1.00 53.04 C ATOM 149 CE LYS A 9 2.106 -12.373 -3.302 1.00 24.11 C ATOM 150 NZ LYS A 9 0.674 -12.747 -3.466 1.00 65.45 N ATOM 0 H LYS A 9 4.518 -12.119 0.788 1.00 41.25 H new ATOM 0 HA LYS A 9 2.694 -14.102 1.813 1.00 24.22 H new ATOM 0 HB2 LYS A 9 1.961 -14.220 -0.522 1.00 31.23 H new ATOM 0 HB3 LYS A 9 2.076 -12.552 0.003 1.00 31.23 H new ATOM 0 HG2 LYS A 9 3.813 -12.067 -1.416 1.00 62.50 H new ATOM 0 HG3 LYS A 9 4.515 -13.668 -1.291 1.00 62.50 H new ATOM 0 HD2 LYS A 9 3.701 -13.805 -3.441 1.00 53.04 H new ATOM 0 HD3 LYS A 9 2.290 -14.388 -2.581 1.00 53.04 H new ATOM 0 HE2 LYS A 9 2.182 -11.506 -2.646 1.00 24.11 H new ATOM 0 HE3 LYS A 9 2.517 -12.079 -4.268 1.00 24.11 H new ATOM 0 HZ1 LYS A 9 0.148 -11.941 -3.859 1.00 65.45 H new ATOM 0 HZ2 LYS A 9 0.599 -13.558 -4.112 1.00 65.45 H new ATOM 0 HZ3 LYS A 9 0.274 -13.003 -2.541 1.00 65.45 H new ATOM 164 N TRP A 10 5.529 -15.054 0.801 1.00 1.43 N ATOM 165 CA TRP A 10 6.399 -16.196 0.544 1.00 2.33 C ATOM 166 C TRP A 10 6.286 -17.228 1.660 1.00 30.33 C ATOM 167 O TRP A 10 5.947 -18.389 1.432 1.00 75.51 O ATOM 168 CB TRP A 10 7.851 -15.735 0.404 1.00 61.40 C ATOM 169 CG TRP A 10 8.236 -15.406 -1.007 1.00 10.45 C ATOM 170 CD1 TRP A 10 8.434 -14.161 -1.532 1.00 44.22 C ATOM 171 CD2 TRP A 10 8.467 -16.334 -2.071 1.00 74.43 C ATOM 172 NE1 TRP A 10 8.775 -14.260 -2.860 1.00 14.02 N ATOM 173 CE2 TRP A 10 8.802 -15.583 -3.214 1.00 41.35 C ATOM 174 CE3 TRP A 10 8.425 -17.728 -2.170 1.00 54.30 C ATOM 175 CZ2 TRP A 10 9.092 -16.179 -4.439 1.00 33.43 C ATOM 176 CZ3 TRP A 10 8.712 -18.318 -3.386 1.00 20.32 C ATOM 177 CH2 TRP A 10 9.043 -17.545 -4.507 1.00 32.23 C ATOM 0 H TRP A 10 6.022 -14.192 1.033 1.00 1.43 H new ATOM 0 HA TRP A 10 6.081 -16.661 -0.389 1.00 2.33 H new ATOM 0 HB2 TRP A 10 8.008 -14.857 1.030 1.00 61.40 H new ATOM 0 HB3 TRP A 10 8.511 -16.517 0.780 1.00 61.40 H new ATOM 0 HD1 TRP A 10 8.337 -13.235 -0.985 1.00 44.22 H new ATOM 0 HE1 TRP A 10 8.975 -13.476 -3.481 1.00 14.02 H new ATOM 0 HE3 TRP A 10 8.173 -18.333 -1.311 1.00 54.30 H new ATOM 0 HZ2 TRP A 10 9.346 -15.585 -5.304 1.00 33.43 H new ATOM 0 HZ3 TRP A 10 8.681 -19.394 -3.474 1.00 20.32 H new ATOM 0 HH2 TRP A 10 9.264 -18.037 -5.443 1.00 32.23 H new ATOM 188 N PRO A 11 6.576 -16.799 2.897 1.00 2.34 N ATOM 189 CA PRO A 11 6.513 -17.671 4.074 1.00 71.34 C ATOM 190 C PRO A 11 5.082 -18.053 4.436 1.00 12.10 C ATOM 191 O PRO A 11 4.803 -19.203 4.776 1.00 5.34 O ATOM 192 CB PRO A 11 7.136 -16.819 5.182 1.00 51.43 C ATOM 193 CG PRO A 11 6.917 -15.411 4.745 1.00 30.21 C ATOM 194 CD PRO A 11 6.988 -15.428 3.243 1.00 12.22 C ATOM 0 HA PRO A 11 7.026 -18.618 3.907 1.00 71.34 H new ATOM 0 HB2 PRO A 11 6.662 -17.013 6.144 1.00 51.43 H new ATOM 0 HB3 PRO A 11 8.198 -17.037 5.299 1.00 51.43 H new ATOM 0 HG2 PRO A 11 5.949 -15.043 5.086 1.00 30.21 H new ATOM 0 HG3 PRO A 11 7.675 -14.750 5.164 1.00 30.21 H new ATOM 0 HD2 PRO A 11 6.324 -14.685 2.801 1.00 12.22 H new ATOM 0 HD3 PRO A 11 7.994 -15.209 2.886 1.00 12.22 H new ATOM 202 N TRP A 12 4.179 -17.082 4.360 1.00 34.22 N ATOM 203 CA TRP A 12 2.775 -17.318 4.680 1.00 2.42 C ATOM 204 C TRP A 12 2.244 -18.538 3.936 1.00 43.43 C ATOM 205 O TRP A 12 1.384 -19.259 4.441 1.00 53.21 O ATOM 206 CB TRP A 12 1.938 -16.087 4.330 1.00 54.40 C ATOM 207 CG TRP A 12 2.296 -14.875 5.136 1.00 21.24 C ATOM 208 CD1 TRP A 12 1.874 -13.594 4.922 1.00 23.04 C ATOM 209 CD2 TRP A 12 3.151 -14.832 6.284 1.00 43.22 C ATOM 210 NE1 TRP A 12 2.416 -12.757 5.868 1.00 52.32 N ATOM 211 CE2 TRP A 12 3.202 -13.492 6.715 1.00 42.30 C ATOM 212 CE3 TRP A 12 3.877 -15.795 6.990 1.00 3.51 C ATOM 213 CZ2 TRP A 12 3.951 -13.093 7.819 1.00 63.31 C ATOM 214 CZ3 TRP A 12 4.620 -15.397 8.085 1.00 24.43 C ATOM 215 CH2 TRP A 12 4.652 -14.057 8.492 1.00 44.23 C ATOM 0 H TRP A 12 4.393 -16.125 4.080 1.00 34.22 H new ATOM 0 HA TRP A 12 2.699 -17.508 5.751 1.00 2.42 H new ATOM 0 HB2 TRP A 12 2.064 -15.860 3.271 1.00 54.40 H new ATOM 0 HB3 TRP A 12 0.884 -16.318 4.483 1.00 54.40 H new ATOM 0 HD1 TRP A 12 1.212 -13.284 4.127 1.00 23.04 H new ATOM 0 HE1 TRP A 12 2.258 -11.751 5.929 1.00 52.32 H new ATOM 0 HE3 TRP A 12 3.858 -16.831 6.685 1.00 3.51 H new ATOM 0 HZ2 TRP A 12 3.978 -12.060 8.133 1.00 63.31 H new ATOM 0 HZ3 TRP A 12 5.186 -16.132 8.637 1.00 24.43 H new ATOM 0 HH2 TRP A 12 5.241 -13.779 9.353 1.00 44.23 H new ATOM 226 N TYR A 13 2.762 -18.763 2.734 1.00 63.25 N ATOM 227 CA TYR A 13 2.338 -19.896 1.919 1.00 41.42 C ATOM 228 C TYR A 13 2.214 -21.159 2.765 1.00 61.24 C ATOM 229 O TYR A 13 1.152 -21.779 2.824 1.00 1.13 O ATOM 230 CB TYR A 13 3.328 -20.128 0.776 1.00 24.24 C ATOM 231 CG TYR A 13 2.850 -19.598 -0.557 1.00 24.34 C ATOM 232 CD1 TYR A 13 2.197 -18.375 -0.646 1.00 70.31 C ATOM 233 CD2 TYR A 13 3.051 -20.321 -1.726 1.00 42.32 C ATOM 234 CE1 TYR A 13 1.758 -17.887 -1.862 1.00 32.33 C ATOM 235 CE2 TYR A 13 2.617 -19.840 -2.946 1.00 51.12 C ATOM 236 CZ TYR A 13 1.971 -18.623 -3.009 1.00 14.02 C ATOM 237 OH TYR A 13 1.535 -18.141 -4.222 1.00 61.30 O ATOM 0 H TYR A 13 3.476 -18.176 2.302 1.00 63.25 H new ATOM 0 HA TYR A 13 1.359 -19.664 1.500 1.00 41.42 H new ATOM 0 HB2 TYR A 13 4.277 -19.654 1.027 1.00 24.24 H new ATOM 0 HB3 TYR A 13 3.520 -21.197 0.685 1.00 24.24 H new ATOM 0 HD1 TYR A 13 2.030 -17.796 0.250 1.00 70.31 H new ATOM 0 HD2 TYR A 13 3.555 -21.275 -1.680 1.00 42.32 H new ATOM 0 HE1 TYR A 13 1.251 -16.935 -1.914 1.00 32.33 H new ATOM 0 HE2 TYR A 13 2.783 -20.414 -3.846 1.00 51.12 H new ATOM 0 HH TYR A 13 1.764 -18.779 -4.929 1.00 61.30 H new ATOM 247 N VAL A 14 3.309 -21.536 3.418 1.00 14.54 N ATOM 248 CA VAL A 14 3.324 -22.724 4.263 1.00 0.11 C ATOM 249 C VAL A 14 2.042 -22.834 5.080 1.00 14.01 C ATOM 250 O VAL A 14 1.552 -23.933 5.340 1.00 20.03 O ATOM 251 CB VAL A 14 4.531 -22.717 5.220 1.00 14.53 C ATOM 252 CG1 VAL A 14 5.830 -22.580 4.441 1.00 32.11 C ATOM 253 CG2 VAL A 14 4.392 -21.598 6.242 1.00 25.34 C ATOM 0 H VAL A 14 4.197 -21.036 3.378 1.00 14.54 H new ATOM 0 HA VAL A 14 3.402 -23.584 3.598 1.00 0.11 H new ATOM 0 HB VAL A 14 4.555 -23.667 5.754 1.00 14.53 H new ATOM 0 HG11 VAL A 14 6.671 -22.577 5.134 1.00 32.11 H new ATOM 0 HG12 VAL A 14 5.931 -23.418 3.751 1.00 32.11 H new ATOM 0 HG13 VAL A 14 5.820 -21.647 3.878 1.00 32.11 H new ATOM 0 HG21 VAL A 14 5.253 -21.607 6.911 1.00 25.34 H new ATOM 0 HG22 VAL A 14 4.343 -20.639 5.727 1.00 25.34 H new ATOM 0 HG23 VAL A 14 3.481 -21.746 6.822 1.00 25.34 H new ATOM 263 N TRP A 15 1.503 -21.689 5.481 1.00 14.44 N ATOM 264 CA TRP A 15 0.276 -21.656 6.269 1.00 35.13 C ATOM 265 C TRP A 15 -0.951 -21.610 5.365 1.00 50.11 C ATOM 266 O TRP A 15 -1.850 -22.445 5.478 1.00 42.44 O ATOM 267 CB TRP A 15 0.279 -20.448 7.207 1.00 40.20 C ATOM 268 CG TRP A 15 -1.051 -20.190 7.849 1.00 24.31 C ATOM 269 CD1 TRP A 15 -1.853 -19.101 7.664 1.00 71.04 C ATOM 270 CD2 TRP A 15 -1.731 -21.038 8.781 1.00 24.11 C ATOM 271 NE1 TRP A 15 -2.991 -19.221 8.424 1.00 12.43 N ATOM 272 CE2 TRP A 15 -2.941 -20.400 9.118 1.00 24.43 C ATOM 273 CE3 TRP A 15 -1.436 -22.275 9.362 1.00 13.51 C ATOM 274 CZ2 TRP A 15 -3.852 -20.958 10.011 1.00 72.44 C ATOM 275 CZ3 TRP A 15 -2.342 -22.827 10.248 1.00 40.33 C ATOM 276 CH2 TRP A 15 -3.538 -22.170 10.565 1.00 54.45 C ATOM 0 H TRP A 15 1.896 -20.771 5.274 1.00 14.44 H new ATOM 0 HA TRP A 15 0.232 -22.568 6.864 1.00 35.13 H new ATOM 0 HB2 TRP A 15 1.026 -20.604 7.985 1.00 40.20 H new ATOM 0 HB3 TRP A 15 0.582 -19.563 6.647 1.00 40.20 H new ATOM 0 HD1 TRP A 15 -1.626 -18.268 7.016 1.00 71.04 H new ATOM 0 HE1 TRP A 15 -3.751 -18.541 8.465 1.00 12.43 H new ATOM 0 HE3 TRP A 15 -0.517 -22.790 9.123 1.00 13.51 H new ATOM 0 HZ2 TRP A 15 -4.774 -20.453 10.258 1.00 72.44 H new ATOM 0 HZ3 TRP A 15 -2.124 -23.782 10.704 1.00 40.33 H new ATOM 0 HH2 TRP A 15 -4.226 -22.629 11.260 1.00 54.45 H new ATOM 287 N LEU A 16 -0.983 -20.630 4.468 1.00 63.40 N ATOM 288 CA LEU A 16 -2.100 -20.476 3.543 1.00 12.10 C ATOM 289 C LEU A 16 -1.605 -20.371 2.104 1.00 55.10 C ATOM 290 O LEU A 16 -0.859 -19.456 1.759 1.00 71.04 O ATOM 291 CB LEU A 16 -2.919 -19.236 3.905 1.00 52.55 C ATOM 292 CG LEU A 16 -3.830 -18.689 2.805 1.00 41.43 C ATOM 293 CD1 LEU A 16 -5.142 -18.195 3.394 1.00 31.54 C ATOM 294 CD2 LEU A 16 -3.133 -17.572 2.042 1.00 41.34 C ATOM 0 H LEU A 16 -0.248 -19.931 4.362 1.00 63.40 H new ATOM 0 HA LEU A 16 -2.733 -21.359 3.626 1.00 12.10 H new ATOM 0 HB2 LEU A 16 -3.533 -19.472 4.774 1.00 52.55 H new ATOM 0 HB3 LEU A 16 -2.231 -18.446 4.206 1.00 52.55 H new ATOM 0 HG LEU A 16 -4.050 -19.497 2.108 1.00 41.43 H new ATOM 0 HD11 LEU A 16 -5.777 -17.810 2.596 1.00 31.54 H new ATOM 0 HD12 LEU A 16 -5.649 -19.020 3.895 1.00 31.54 H new ATOM 0 HD13 LEU A 16 -4.942 -17.401 4.114 1.00 31.54 H new ATOM 0 HD21 LEU A 16 -3.796 -17.195 1.263 1.00 41.34 H new ATOM 0 HD22 LEU A 16 -2.883 -16.763 2.729 1.00 41.34 H new ATOM 0 HD23 LEU A 16 -2.220 -17.957 1.587 1.00 41.34 H new ATOM 306 N GLY A 17 -2.029 -21.314 1.268 1.00 41.14 N ATOM 307 CA GLY A 17 -1.621 -21.308 -0.125 1.00 25.10 C ATOM 308 C GLY A 17 -0.507 -22.297 -0.407 1.00 4.33 C ATOM 309 O GLY A 17 -0.132 -22.509 -1.560 1.00 72.22 O ATOM 0 H GLY A 17 -2.647 -22.082 1.530 1.00 41.14 H new ATOM 0 HA2 GLY A 17 -2.480 -21.544 -0.753 1.00 25.10 H new ATOM 0 HA3 GLY A 17 -1.291 -20.306 -0.400 1.00 25.10 H new ATOM 313 N PHE A 18 0.026 -22.902 0.650 1.00 44.05 N ATOM 314 CA PHE A 18 1.107 -23.872 0.511 1.00 55.34 C ATOM 315 C PHE A 18 0.770 -24.912 -0.553 1.00 73.43 C ATOM 316 O PHE A 18 1.452 -25.929 -0.679 1.00 51.50 O ATOM 317 CB PHE A 18 1.375 -24.563 1.849 1.00 2.10 C ATOM 318 CG PHE A 18 0.142 -25.140 2.484 1.00 3.40 C ATOM 319 CD1 PHE A 18 -0.645 -24.370 3.325 1.00 41.41 C ATOM 320 CD2 PHE A 18 -0.229 -26.452 2.240 1.00 32.04 C ATOM 321 CE1 PHE A 18 -1.780 -24.897 3.911 1.00 74.14 C ATOM 322 CE2 PHE A 18 -1.364 -26.985 2.823 1.00 43.22 C ATOM 323 CZ PHE A 18 -2.140 -26.207 3.660 1.00 45.21 C ATOM 0 H PHE A 18 -0.273 -22.738 1.611 1.00 44.05 H new ATOM 0 HA PHE A 18 2.004 -23.337 0.200 1.00 55.34 H new ATOM 0 HB2 PHE A 18 2.103 -25.360 1.698 1.00 2.10 H new ATOM 0 HB3 PHE A 18 1.826 -23.846 2.535 1.00 2.10 H new ATOM 0 HD1 PHE A 18 -0.368 -23.345 3.525 1.00 41.41 H new ATOM 0 HD2 PHE A 18 0.375 -27.065 1.587 1.00 32.04 H new ATOM 0 HE1 PHE A 18 -2.385 -24.286 4.564 1.00 74.14 H new ATOM 0 HE2 PHE A 18 -1.644 -28.009 2.624 1.00 43.22 H new ATOM 0 HZ PHE A 18 -3.026 -26.622 4.117 1.00 45.21 H new TER 333 PHE A 18