USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=4 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ -176:sc= 0 (180deg=-0.0247) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc=-0.00566 X(o=-0.0057,f=-0.0057) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.608 -0.065 -0.458 1.00 62.03 N ATOM 2 CA LEU A 1 1.703 -0.068 -1.423 1.00 12.13 C ATOM 3 C LEU A 1 1.723 -1.369 -2.219 1.00 42.53 C ATOM 4 O LEU A 1 1.871 -1.358 -3.441 1.00 31.14 O ATOM 5 CB LEU A 1 3.040 0.126 -0.706 1.00 64.33 C ATOM 6 CG LEU A 1 3.661 1.520 -0.808 1.00 74.30 C ATOM 7 CD1 LEU A 1 3.132 2.421 0.297 1.00 52.23 C ATOM 8 CD2 LEU A 1 5.179 1.434 -0.748 1.00 33.52 C ATOM 0 H1 LEU A 1 0.573 0.856 0.024 1.00 62.03 H new ATOM 0 H2 LEU A 1 -0.291 -0.231 -0.953 1.00 62.03 H new ATOM 0 H3 LEU A 1 0.761 -0.817 0.244 1.00 62.03 H new ATOM 0 HA LEU A 1 1.547 0.758 -2.117 1.00 12.13 H new ATOM 0 HB2 LEU A 1 2.902 -0.112 0.349 1.00 64.33 H new ATOM 0 HB3 LEU A 1 3.752 -0.597 -1.105 1.00 64.33 H new ATOM 0 HG LEU A 1 3.380 1.953 -1.768 1.00 74.30 H new ATOM 0 HD11 LEU A 1 3.585 3.409 0.209 1.00 52.23 H new ATOM 0 HD12 LEU A 1 2.049 2.509 0.208 1.00 52.23 H new ATOM 0 HD13 LEU A 1 3.383 1.992 1.267 1.00 52.23 H new ATOM 0 HD21 LEU A 1 5.603 2.435 -0.822 1.00 33.52 H new ATOM 0 HD22 LEU A 1 5.481 0.981 0.196 1.00 33.52 H new ATOM 0 HD23 LEU A 1 5.542 0.824 -1.575 1.00 33.52 H new ATOM 20 N GLY A 2 1.572 -2.488 -1.519 1.00 34.44 N ATOM 21 CA GLY A 2 1.574 -3.782 -2.177 1.00 55.52 C ATOM 22 C GLY A 2 2.965 -4.372 -2.292 1.00 10.14 C ATOM 23 O GLY A 2 3.201 -5.274 -3.095 1.00 70.14 O ATOM 0 H GLY A 2 1.448 -2.522 -0.507 1.00 34.44 H new ATOM 0 HA2 GLY A 2 0.936 -4.469 -1.622 1.00 55.52 H new ATOM 0 HA3 GLY A 2 1.142 -3.680 -3.173 1.00 55.52 H new ATOM 27 N LYS A 3 3.891 -3.861 -1.487 1.00 34.23 N ATOM 28 CA LYS A 3 5.267 -4.342 -1.500 1.00 71.43 C ATOM 29 C LYS A 3 5.479 -5.414 -0.436 1.00 2.24 C ATOM 30 O LYS A 3 6.213 -6.379 -0.650 1.00 41.10 O ATOM 31 CB LYS A 3 6.237 -3.181 -1.271 1.00 61.32 C ATOM 32 CG LYS A 3 7.113 -2.874 -2.474 1.00 20.35 C ATOM 33 CD LYS A 3 8.173 -3.943 -2.679 1.00 21.43 C ATOM 34 CE LYS A 3 9.379 -3.712 -1.781 1.00 32.43 C ATOM 35 NZ LYS A 3 10.558 -3.227 -2.550 1.00 21.05 N ATOM 0 H LYS A 3 3.713 -3.113 -0.817 1.00 34.23 H new ATOM 0 HA LYS A 3 5.462 -4.783 -2.478 1.00 71.43 H new ATOM 0 HB2 LYS A 3 5.668 -2.289 -1.010 1.00 61.32 H new ATOM 0 HB3 LYS A 3 6.874 -3.414 -0.418 1.00 61.32 H new ATOM 0 HG2 LYS A 3 6.493 -2.799 -3.367 1.00 20.35 H new ATOM 0 HG3 LYS A 3 7.594 -1.905 -2.338 1.00 20.35 H new ATOM 0 HD2 LYS A 3 7.746 -4.924 -2.472 1.00 21.43 H new ATOM 0 HD3 LYS A 3 8.490 -3.947 -3.722 1.00 21.43 H new ATOM 0 HE2 LYS A 3 9.124 -2.985 -1.010 1.00 32.43 H new ATOM 0 HE3 LYS A 3 9.635 -4.641 -1.271 1.00 32.43 H new ATOM 0 HZ1 LYS A 3 11.359 -3.082 -1.903 1.00 21.05 H new ATOM 0 HZ2 LYS A 3 10.818 -3.932 -3.269 1.00 21.05 H new ATOM 0 HZ3 LYS A 3 10.322 -2.328 -3.016 1.00 21.05 H new ATOM 49 N TYR A 4 4.832 -5.238 0.711 1.00 72.31 N ATOM 50 CA TYR A 4 4.951 -6.190 1.809 1.00 12.13 C ATOM 51 C TYR A 4 4.195 -7.478 1.498 1.00 31.13 C ATOM 52 O TYR A 4 4.753 -8.572 1.575 1.00 5.34 O ATOM 53 CB TYR A 4 4.420 -5.574 3.105 1.00 21.20 C ATOM 54 CG TYR A 4 4.340 -4.065 3.070 1.00 53.34 C ATOM 55 CD1 TYR A 4 5.439 -3.283 3.400 1.00 2.43 C ATOM 56 CD2 TYR A 4 3.164 -3.421 2.704 1.00 12.31 C ATOM 57 CE1 TYR A 4 5.370 -1.903 3.370 1.00 33.30 C ATOM 58 CE2 TYR A 4 3.086 -2.042 2.670 1.00 54.24 C ATOM 59 CZ TYR A 4 4.191 -1.288 3.004 1.00 40.42 C ATOM 60 OH TYR A 4 4.118 0.086 2.971 1.00 2.20 O ATOM 0 H TYR A 4 4.220 -4.445 0.904 1.00 72.31 H new ATOM 0 HA TYR A 4 6.007 -6.431 1.934 1.00 12.13 H new ATOM 0 HB2 TYR A 4 3.428 -5.977 3.309 1.00 21.20 H new ATOM 0 HB3 TYR A 4 5.063 -5.876 3.931 1.00 21.20 H new ATOM 0 HD1 TYR A 4 6.364 -3.762 3.685 1.00 2.43 H new ATOM 0 HD2 TYR A 4 2.297 -4.008 2.442 1.00 12.31 H new ATOM 0 HE1 TYR A 4 6.234 -1.310 3.632 1.00 33.30 H new ATOM 0 HE2 TYR A 4 2.164 -1.557 2.383 1.00 54.24 H new ATOM 0 HH TYR A 4 3.219 0.359 2.692 1.00 2.20 H new ATOM 70 N GLU A 5 2.921 -7.339 1.146 1.00 53.51 N ATOM 71 CA GLU A 5 2.087 -8.491 0.823 1.00 4.22 C ATOM 72 C GLU A 5 2.644 -9.244 -0.381 1.00 60.53 C ATOM 73 O GLU A 5 2.162 -10.322 -0.728 1.00 72.22 O ATOM 74 CB GLU A 5 0.651 -8.046 0.541 1.00 33.31 C ATOM 75 CG GLU A 5 0.018 -7.270 1.684 1.00 44.21 C ATOM 76 CD GLU A 5 -1.414 -6.865 1.392 1.00 5.11 C ATOM 77 OE1 GLU A 5 -1.734 -6.628 0.209 1.00 52.51 O ATOM 78 OE2 GLU A 5 -2.213 -6.786 2.348 1.00 55.21 O ATOM 0 H GLU A 5 2.444 -6.440 1.077 1.00 53.51 H new ATOM 0 HA GLU A 5 2.089 -9.162 1.682 1.00 4.22 H new ATOM 0 HB2 GLU A 5 0.641 -7.427 -0.356 1.00 33.31 H new ATOM 0 HB3 GLU A 5 0.042 -8.925 0.329 1.00 33.31 H new ATOM 0 HG2 GLU A 5 0.042 -7.878 2.588 1.00 44.21 H new ATOM 0 HG3 GLU A 5 0.610 -6.377 1.884 1.00 44.21 H new ATOM 85 N GLN A 6 3.661 -8.668 -1.014 1.00 21.51 N ATOM 86 CA GLN A 6 4.282 -9.285 -2.180 1.00 44.11 C ATOM 87 C GLN A 6 5.491 -10.122 -1.774 1.00 71.14 C ATOM 88 O GLN A 6 5.755 -11.173 -2.359 1.00 31.23 O ATOM 89 CB GLN A 6 4.704 -8.213 -3.186 1.00 45.40 C ATOM 90 CG GLN A 6 3.866 -8.204 -4.454 1.00 11.11 C ATOM 91 CD GLN A 6 4.144 -9.398 -5.346 1.00 3.41 C ATOM 92 OE1 GLN A 6 5.213 -9.501 -5.948 1.00 62.14 O ATOM 93 NE2 GLN A 6 3.181 -10.308 -5.435 1.00 44.31 N ATOM 0 H GLN A 6 4.072 -7.776 -0.739 1.00 21.51 H new ATOM 0 HA GLN A 6 3.548 -9.942 -2.646 1.00 44.11 H new ATOM 0 HB2 GLN A 6 4.638 -7.234 -2.710 1.00 45.40 H new ATOM 0 HB3 GLN A 6 5.749 -8.368 -3.453 1.00 45.40 H new ATOM 0 HG2 GLN A 6 2.809 -8.193 -4.187 1.00 11.11 H new ATOM 0 HG3 GLN A 6 4.064 -7.287 -5.009 1.00 11.11 H new ATOM 0 HE21 GLN A 6 2.311 -10.182 -4.918 1.00 44.31 H new ATOM 0 HE22 GLN A 6 3.312 -11.133 -6.020 1.00 44.31 H new ATOM 102 N TYR A 7 6.222 -9.649 -0.771 1.00 33.41 N ATOM 103 CA TYR A 7 7.404 -10.353 -0.289 1.00 22.01 C ATOM 104 C TYR A 7 7.089 -11.145 0.976 1.00 32.23 C ATOM 105 O TYR A 7 7.802 -12.086 1.327 1.00 41.22 O ATOM 106 CB TYR A 7 8.537 -9.362 -0.014 1.00 74.14 C ATOM 107 CG TYR A 7 8.540 -8.823 1.398 1.00 4.02 C ATOM 108 CD1 TYR A 7 8.945 -9.616 2.465 1.00 64.14 C ATOM 109 CD2 TYR A 7 8.140 -7.520 1.666 1.00 13.32 C ATOM 110 CE1 TYR A 7 8.950 -9.128 3.757 1.00 54.32 C ATOM 111 CE2 TYR A 7 8.142 -7.022 2.955 1.00 21.52 C ATOM 112 CZ TYR A 7 8.547 -7.830 3.997 1.00 64.40 C ATOM 113 OH TYR A 7 8.551 -7.340 5.283 1.00 45.24 O ATOM 0 H TYR A 7 6.017 -8.781 -0.276 1.00 33.41 H new ATOM 0 HA TYR A 7 7.720 -11.051 -1.064 1.00 22.01 H new ATOM 0 HB2 TYR A 7 9.491 -9.851 -0.209 1.00 74.14 H new ATOM 0 HB3 TYR A 7 8.457 -8.529 -0.712 1.00 74.14 H new ATOM 0 HD1 TYR A 7 9.261 -10.632 2.281 1.00 64.14 H new ATOM 0 HD2 TYR A 7 7.822 -6.885 0.852 1.00 13.32 H new ATOM 0 HE1 TYR A 7 9.267 -9.758 4.575 1.00 54.32 H new ATOM 0 HE2 TYR A 7 7.828 -6.006 3.145 1.00 21.52 H new ATOM 0 HH TYR A 7 8.241 -6.410 5.280 1.00 45.24 H new ATOM 123 N ILE A 8 6.015 -10.758 1.656 1.00 21.05 N ATOM 124 CA ILE A 8 5.603 -11.432 2.881 1.00 23.24 C ATOM 125 C ILE A 8 4.691 -12.616 2.577 1.00 11.45 C ATOM 126 O ILE A 8 4.464 -13.474 3.430 1.00 30.31 O ATOM 127 CB ILE A 8 4.875 -10.469 3.837 1.00 54.33 C ATOM 128 CG1 ILE A 8 4.984 -10.966 5.279 1.00 23.24 C ATOM 129 CG2 ILE A 8 3.416 -10.323 3.430 1.00 12.44 C ATOM 130 CD1 ILE A 8 6.132 -10.348 6.046 1.00 1.33 C ATOM 0 H ILE A 8 5.415 -9.981 1.379 1.00 21.05 H new ATOM 0 HA ILE A 8 6.512 -11.791 3.364 1.00 23.24 H new ATOM 0 HB ILE A 8 5.350 -9.490 3.774 1.00 54.33 H new ATOM 0 HG12 ILE A 8 4.051 -10.750 5.801 1.00 23.24 H new ATOM 0 HG13 ILE A 8 5.103 -12.049 5.273 1.00 23.24 H new ATOM 0 HG21 ILE A 8 2.914 -9.639 4.115 1.00 12.44 H new ATOM 0 HG22 ILE A 8 3.359 -9.928 2.416 1.00 12.44 H new ATOM 0 HG23 ILE A 8 2.929 -11.297 3.468 1.00 12.44 H new ATOM 0 HD11 ILE A 8 6.148 -10.747 7.060 1.00 1.33 H new ATOM 0 HD12 ILE A 8 7.072 -10.585 5.548 1.00 1.33 H new ATOM 0 HD13 ILE A 8 6.004 -9.266 6.083 1.00 1.33 H new ATOM 142 N LYS A 9 4.171 -12.656 1.355 1.00 13.15 N ATOM 143 CA LYS A 9 3.285 -13.735 0.936 1.00 70.44 C ATOM 144 C LYS A 9 4.080 -14.995 0.607 1.00 41.12 C ATOM 145 O LYS A 9 3.506 -16.055 0.357 1.00 0.23 O ATOM 146 CB LYS A 9 2.464 -13.305 -0.282 1.00 44.03 C ATOM 147 CG LYS A 9 3.313 -12.877 -1.467 1.00 41.01 C ATOM 148 CD LYS A 9 2.489 -12.789 -2.741 1.00 11.14 C ATOM 149 CE LYS A 9 3.141 -13.555 -3.881 1.00 25.11 C ATOM 150 NZ LYS A 9 2.947 -15.025 -3.744 1.00 71.24 N ATOM 0 H LYS A 9 4.348 -11.953 0.637 1.00 13.15 H new ATOM 0 HA LYS A 9 2.609 -13.958 1.762 1.00 70.44 H new ATOM 0 HB2 LYS A 9 1.821 -14.131 -0.586 1.00 44.03 H new ATOM 0 HB3 LYS A 9 1.811 -12.480 0.003 1.00 44.03 H new ATOM 0 HG2 LYS A 9 3.768 -11.908 -1.259 1.00 41.01 H new ATOM 0 HG3 LYS A 9 4.127 -13.588 -1.608 1.00 41.01 H new ATOM 0 HD2 LYS A 9 1.491 -13.187 -2.558 1.00 11.14 H new ATOM 0 HD3 LYS A 9 2.368 -11.744 -3.026 1.00 11.14 H new ATOM 0 HE2 LYS A 9 2.722 -13.220 -4.830 1.00 25.11 H new ATOM 0 HE3 LYS A 9 4.207 -13.330 -3.907 1.00 25.11 H new ATOM 0 HZ1 LYS A 9 3.406 -15.511 -4.540 1.00 71.24 H new ATOM 0 HZ2 LYS A 9 3.369 -15.349 -2.851 1.00 71.24 H new ATOM 0 HZ3 LYS A 9 1.930 -15.243 -3.745 1.00 71.24 H new ATOM 164 N TRP A 10 5.402 -14.872 0.610 1.00 44.52 N ATOM 165 CA TRP A 10 6.276 -16.001 0.313 1.00 32.31 C ATOM 166 C TRP A 10 6.235 -17.031 1.437 1.00 52.02 C ATOM 167 O TRP A 10 5.902 -18.198 1.230 1.00 65.24 O ATOM 168 CB TRP A 10 7.712 -15.520 0.098 1.00 14.31 C ATOM 169 CG TRP A 10 8.020 -15.191 -1.331 1.00 62.33 C ATOM 170 CD1 TRP A 10 8.174 -13.946 -1.871 1.00 63.54 C ATOM 171 CD2 TRP A 10 8.210 -16.122 -2.403 1.00 22.04 C ATOM 172 NE1 TRP A 10 8.449 -14.047 -3.214 1.00 74.31 N ATOM 173 CE2 TRP A 10 8.477 -15.371 -3.564 1.00 71.23 C ATOM 174 CE3 TRP A 10 8.183 -17.516 -2.493 1.00 61.23 C ATOM 175 CZ2 TRP A 10 8.713 -15.970 -4.799 1.00 50.30 C ATOM 176 CZ3 TRP A 10 8.417 -18.109 -3.720 1.00 2.45 C ATOM 177 CH2 TRP A 10 8.680 -17.336 -4.859 1.00 22.41 C ATOM 0 H TRP A 10 5.893 -14.002 0.815 1.00 44.52 H new ATOM 0 HA TRP A 10 5.919 -16.474 -0.602 1.00 32.31 H new ATOM 0 HB2 TRP A 10 7.888 -14.637 0.713 1.00 14.31 H new ATOM 0 HB3 TRP A 10 8.401 -16.291 0.443 1.00 14.31 H new ATOM 0 HD1 TRP A 10 8.092 -13.019 -1.323 1.00 63.54 H new ATOM 0 HE1 TRP A 10 8.607 -13.263 -3.847 1.00 74.31 H new ATOM 0 HE3 TRP A 10 7.983 -18.119 -1.620 1.00 61.23 H new ATOM 0 HZ2 TRP A 10 8.915 -15.377 -5.678 1.00 50.30 H new ATOM 0 HZ3 TRP A 10 8.397 -19.186 -3.802 1.00 2.45 H new ATOM 0 HH2 TRP A 10 8.860 -17.829 -5.803 1.00 22.41 H new ATOM 188 N PRO A 11 6.580 -16.592 2.656 1.00 11.23 N ATOM 189 CA PRO A 11 6.589 -17.460 3.837 1.00 23.41 C ATOM 190 C PRO A 11 5.184 -17.863 4.272 1.00 3.52 C ATOM 191 O PRO A 11 4.941 -19.015 4.630 1.00 24.02 O ATOM 192 CB PRO A 11 7.254 -16.594 4.910 1.00 53.33 C ATOM 193 CG PRO A 11 6.991 -15.192 4.480 1.00 43.40 C ATOM 194 CD PRO A 11 6.987 -15.213 2.976 1.00 31.34 C ATOM 0 HA PRO A 11 7.108 -18.400 3.647 1.00 23.41 H new ATOM 0 HB2 PRO A 11 6.833 -16.792 5.896 1.00 53.33 H new ATOM 0 HB3 PRO A 11 8.323 -16.795 4.974 1.00 53.33 H new ATOM 0 HG2 PRO A 11 6.036 -14.838 4.868 1.00 43.40 H new ATOM 0 HG3 PRO A 11 7.759 -14.517 4.859 1.00 43.40 H new ATOM 0 HD2 PRO A 11 6.290 -14.483 2.566 1.00 31.34 H new ATOM 0 HD3 PRO A 11 7.970 -14.979 2.568 1.00 31.34 H new ATOM 202 N TRP A 12 4.263 -16.906 4.238 1.00 24.34 N ATOM 203 CA TRP A 12 2.882 -17.162 4.629 1.00 14.02 C ATOM 204 C TRP A 12 2.332 -18.392 3.914 1.00 3.43 C ATOM 205 O TRP A 12 1.508 -19.123 4.463 1.00 71.43 O ATOM 206 CB TRP A 12 2.009 -15.945 4.320 1.00 51.53 C ATOM 207 CG TRP A 12 2.389 -14.726 5.105 1.00 21.13 C ATOM 208 CD1 TRP A 12 1.938 -13.452 4.911 1.00 52.21 C ATOM 209 CD2 TRP A 12 3.300 -14.667 6.208 1.00 30.33 C ATOM 210 NE1 TRP A 12 2.513 -12.604 5.827 1.00 64.43 N ATOM 211 CE2 TRP A 12 3.352 -13.326 6.634 1.00 2.35 C ATOM 212 CE3 TRP A 12 4.075 -15.617 6.879 1.00 72.52 C ATOM 213 CZ2 TRP A 12 4.150 -12.914 7.699 1.00 54.41 C ATOM 214 CZ3 TRP A 12 4.866 -15.207 7.935 1.00 51.22 C ATOM 215 CH2 TRP A 12 4.898 -13.865 8.337 1.00 10.01 C ATOM 0 H TRP A 12 4.448 -15.947 3.944 1.00 24.34 H new ATOM 0 HA TRP A 12 2.864 -17.351 5.702 1.00 14.02 H new ATOM 0 HB2 TRP A 12 2.077 -15.719 3.256 1.00 51.53 H new ATOM 0 HB3 TRP A 12 0.968 -16.192 4.527 1.00 51.53 H new ATOM 0 HD1 TRP A 12 1.233 -13.154 4.149 1.00 52.21 H new ATOM 0 HE1 TRP A 12 2.343 -11.601 5.895 1.00 64.43 H new ATOM 0 HE3 TRP A 12 4.056 -16.654 6.577 1.00 72.52 H new ATOM 0 HZ2 TRP A 12 4.177 -11.880 8.010 1.00 54.41 H new ATOM 0 HZ3 TRP A 12 5.470 -15.933 8.459 1.00 51.22 H new ATOM 0 HH2 TRP A 12 5.526 -13.576 9.167 1.00 10.01 H new ATOM 226 N TYR A 13 2.794 -18.613 2.689 1.00 71.33 N ATOM 227 CA TYR A 13 2.347 -19.754 1.898 1.00 15.12 C ATOM 228 C TYR A 13 2.282 -21.017 2.752 1.00 41.31 C ATOM 229 O TYR A 13 1.233 -21.651 2.865 1.00 10.25 O ATOM 230 CB TYR A 13 3.283 -19.976 0.709 1.00 11.13 C ATOM 231 CG TYR A 13 2.732 -19.459 -0.600 1.00 52.23 C ATOM 232 CD1 TYR A 13 2.054 -18.247 -0.661 1.00 61.21 C ATOM 233 CD2 TYR A 13 2.888 -20.182 -1.776 1.00 52.34 C ATOM 234 CE1 TYR A 13 1.548 -17.771 -1.855 1.00 41.12 C ATOM 235 CE2 TYR A 13 2.387 -19.712 -2.975 1.00 75.51 C ATOM 236 CZ TYR A 13 1.717 -18.507 -3.009 1.00 44.14 C ATOM 237 OH TYR A 13 1.215 -18.037 -4.201 1.00 43.32 O ATOM 0 H TYR A 13 3.478 -18.018 2.222 1.00 71.33 H new ATOM 0 HA TYR A 13 1.346 -19.536 1.527 1.00 15.12 H new ATOM 0 HB2 TYR A 13 4.236 -19.487 0.911 1.00 11.13 H new ATOM 0 HB3 TYR A 13 3.487 -21.042 0.612 1.00 11.13 H new ATOM 0 HD1 TYR A 13 1.921 -17.668 0.241 1.00 61.21 H new ATOM 0 HD2 TYR A 13 3.410 -21.127 -1.753 1.00 52.34 H new ATOM 0 HE1 TYR A 13 1.023 -16.828 -1.885 1.00 41.12 H new ATOM 0 HE2 TYR A 13 2.519 -20.285 -3.881 1.00 75.51 H new ATOM 0 HH TYR A 13 1.421 -18.674 -4.917 1.00 43.32 H new ATOM 247 N VAL A 14 3.413 -21.376 3.352 1.00 53.03 N ATOM 248 CA VAL A 14 3.486 -22.562 4.197 1.00 4.41 C ATOM 249 C VAL A 14 2.247 -22.687 5.077 1.00 64.25 C ATOM 250 O VAL A 14 1.786 -23.792 5.362 1.00 23.33 O ATOM 251 CB VAL A 14 4.738 -22.535 5.094 1.00 43.51 C ATOM 252 CG1 VAL A 14 5.996 -22.385 4.251 1.00 32.52 C ATOM 253 CG2 VAL A 14 4.636 -21.413 6.117 1.00 62.40 C ATOM 0 H VAL A 14 4.290 -20.863 3.268 1.00 53.03 H new ATOM 0 HA VAL A 14 3.543 -23.423 3.531 1.00 4.41 H new ATOM 0 HB VAL A 14 4.799 -23.482 5.631 1.00 43.51 H new ATOM 0 HG11 VAL A 14 6.870 -22.368 4.902 1.00 32.52 H new ATOM 0 HG12 VAL A 14 6.074 -23.225 3.561 1.00 32.52 H new ATOM 0 HG13 VAL A 14 5.946 -21.454 3.686 1.00 32.52 H new ATOM 0 HG21 VAL A 14 5.529 -21.408 6.742 1.00 62.40 H new ATOM 0 HG22 VAL A 14 4.550 -20.457 5.601 1.00 62.40 H new ATOM 0 HG23 VAL A 14 3.756 -21.569 6.742 1.00 62.40 H new ATOM 263 N TRP A 15 1.713 -21.548 5.502 1.00 60.30 N ATOM 264 CA TRP A 15 0.526 -21.531 6.349 1.00 11.22 C ATOM 265 C TRP A 15 -0.744 -21.505 5.506 1.00 12.42 C ATOM 266 O TRP A 15 -1.624 -22.352 5.665 1.00 51.22 O ATOM 267 CB TRP A 15 0.558 -20.320 7.283 1.00 43.32 C ATOM 268 CG TRP A 15 -0.742 -20.079 7.989 1.00 43.24 C ATOM 269 CD1 TRP A 15 -1.474 -18.926 7.986 1.00 32.24 C ATOM 270 CD2 TRP A 15 -1.461 -21.012 8.801 1.00 34.34 C ATOM 271 NE1 TRP A 15 -2.606 -19.087 8.749 1.00 40.11 N ATOM 272 CE2 TRP A 15 -2.622 -20.358 9.259 1.00 21.11 C ATOM 273 CE3 TRP A 15 -1.240 -22.337 9.185 1.00 24.53 C ATOM 274 CZ2 TRP A 15 -3.554 -20.985 10.081 1.00 33.22 C ATOM 275 CZ3 TRP A 15 -2.166 -22.958 10.002 1.00 62.45 C ATOM 276 CH2 TRP A 15 -3.312 -22.283 10.442 1.00 42.23 C ATOM 0 H TRP A 15 2.083 -20.625 5.274 1.00 60.30 H new ATOM 0 HA TRP A 15 0.524 -22.442 6.947 1.00 11.22 H new ATOM 0 HB2 TRP A 15 1.345 -20.463 8.024 1.00 43.32 H new ATOM 0 HB3 TRP A 15 0.820 -19.433 6.707 1.00 43.32 H new ATOM 0 HD1 TRP A 15 -1.203 -18.021 7.462 1.00 32.24 H new ATOM 0 HE1 TRP A 15 -3.319 -18.375 8.909 1.00 40.11 H new ATOM 0 HE3 TRP A 15 -0.361 -22.867 8.849 1.00 24.53 H new ATOM 0 HZ2 TRP A 15 -4.437 -20.465 10.422 1.00 33.22 H new ATOM 0 HZ3 TRP A 15 -2.003 -23.981 10.306 1.00 62.45 H new ATOM 0 HH2 TRP A 15 -4.018 -22.796 11.078 1.00 42.23 H new ATOM 287 N LEU A 16 -0.834 -20.528 4.610 1.00 71.20 N ATOM 288 CA LEU A 16 -1.998 -20.392 3.741 1.00 61.21 C ATOM 289 C LEU A 16 -1.576 -20.284 2.279 1.00 31.10 C ATOM 290 O LEU A 16 -0.861 -19.360 1.895 1.00 3.34 O ATOM 291 CB LEU A 16 -2.816 -19.163 4.140 1.00 41.33 C ATOM 292 CG LEU A 16 -3.787 -18.632 3.085 1.00 54.21 C ATOM 293 CD1 LEU A 16 -5.089 -18.188 3.734 1.00 74.14 C ATOM 294 CD2 LEU A 16 -3.157 -17.484 2.309 1.00 35.03 C ATOM 0 H LEU A 16 -0.115 -19.819 4.466 1.00 71.20 H new ATOM 0 HA LEU A 16 -2.614 -21.284 3.857 1.00 61.21 H new ATOM 0 HB2 LEU A 16 -3.384 -19.405 5.038 1.00 41.33 H new ATOM 0 HB3 LEU A 16 -2.126 -18.362 4.405 1.00 41.33 H new ATOM 0 HG LEU A 16 -4.009 -19.438 2.385 1.00 54.21 H new ATOM 0 HD11 LEU A 16 -5.768 -17.813 2.968 1.00 74.14 H new ATOM 0 HD12 LEU A 16 -5.549 -19.035 4.244 1.00 74.14 H new ATOM 0 HD13 LEU A 16 -4.885 -17.398 4.456 1.00 74.14 H new ATOM 0 HD21 LEU A 16 -3.863 -17.119 1.563 1.00 35.03 H new ATOM 0 HD22 LEU A 16 -2.905 -16.676 2.996 1.00 35.03 H new ATOM 0 HD23 LEU A 16 -2.252 -17.834 1.812 1.00 35.03 H new ATOM 306 N GLY A 17 -2.027 -21.235 1.466 1.00 23.33 N ATOM 307 CA GLY A 17 -1.688 -21.227 0.055 1.00 25.43 C ATOM 308 C GLY A 17 -0.576 -22.202 -0.279 1.00 44.21 C ATOM 309 O GLY A 17 -0.257 -22.414 -1.449 1.00 50.44 O ATOM 0 H GLY A 17 -2.621 -22.011 1.760 1.00 23.33 H new ATOM 0 HA2 GLY A 17 -2.573 -21.476 -0.530 1.00 25.43 H new ATOM 0 HA3 GLY A 17 -1.386 -20.221 -0.237 1.00 25.43 H new ATOM 313 N PHE A 18 0.018 -22.796 0.751 1.00 41.22 N ATOM 314 CA PHE A 18 1.103 -23.751 0.561 1.00 62.34 C ATOM 315 C PHE A 18 0.728 -24.800 -0.482 1.00 51.14 C ATOM 316 O PHE A 18 1.458 -25.767 -0.694 1.00 71.41 O ATOM 317 CB PHE A 18 1.448 -24.434 1.886 1.00 71.23 C ATOM 318 CG PHE A 18 0.256 -25.026 2.583 1.00 64.33 C ATOM 319 CD1 PHE A 18 -0.499 -24.265 3.459 1.00 12.54 C ATOM 320 CD2 PHE A 18 -0.108 -26.344 2.361 1.00 74.43 C ATOM 321 CE1 PHE A 18 -1.595 -24.807 4.103 1.00 75.34 C ATOM 322 CE2 PHE A 18 -1.204 -26.893 3.001 1.00 51.53 C ATOM 323 CZ PHE A 18 -1.949 -26.122 3.872 1.00 71.50 C ATOM 0 H PHE A 18 -0.234 -22.633 1.726 1.00 41.22 H new ATOM 0 HA PHE A 18 1.976 -23.204 0.204 1.00 62.34 H new ATOM 0 HB2 PHE A 18 2.179 -25.221 1.700 1.00 71.23 H new ATOM 0 HB3 PHE A 18 1.922 -23.709 2.547 1.00 71.23 H new ATOM 0 HD1 PHE A 18 -0.228 -23.236 3.641 1.00 12.54 H new ATOM 0 HD2 PHE A 18 0.471 -26.950 1.680 1.00 74.43 H new ATOM 0 HE1 PHE A 18 -2.174 -24.203 4.786 1.00 75.34 H new ATOM 0 HE2 PHE A 18 -1.477 -27.922 2.820 1.00 51.53 H new ATOM 0 HZ PHE A 18 -2.807 -26.547 4.372 1.00 71.50 H new TER 333 PHE A 18