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 Single : A 1 LEU N :NH3+ 180:sc= 0.0154 (180deg=0.0154) 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= 0.673 K(o=0.67,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= 1.26 (180deg=1.24) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.315 -0.296 0.081 1.00 53.32 N ATOM 2 CA LEU A 1 2.516 -0.138 -1.130 1.00 4.41 C ATOM 3 C LEU A 1 2.517 -1.421 -1.954 1.00 33.32 C ATOM 4 O LEU A 1 2.733 -1.394 -3.165 1.00 2.14 O ATOM 5 CB LEU A 1 3.054 1.022 -1.971 1.00 34.21 C ATOM 6 CG LEU A 1 2.847 2.422 -1.393 1.00 52.31 C ATOM 7 CD1 LEU A 1 3.446 3.474 -2.314 1.00 24.40 C ATOM 8 CD2 LEU A 1 1.367 2.692 -1.165 1.00 74.12 C ATOM 0 H1 LEU A 1 3.299 0.590 0.625 1.00 53.32 H new ATOM 0 H2 LEU A 1 2.920 -1.065 0.660 1.00 53.32 H new ATOM 0 H3 LEU A 1 4.296 -0.526 -0.178 1.00 53.32 H new ATOM 0 HA LEU A 1 1.490 0.081 -0.833 1.00 4.41 H new ATOM 0 HB2 LEU A 1 4.122 0.868 -2.125 1.00 34.21 H new ATOM 0 HB3 LEU A 1 2.582 0.982 -2.953 1.00 34.21 H new ATOM 0 HG LEU A 1 3.358 2.476 -0.432 1.00 52.31 H new ATOM 0 HD11 LEU A 1 3.289 4.464 -1.886 1.00 24.40 H new ATOM 0 HD12 LEU A 1 4.515 3.293 -2.427 1.00 24.40 H new ATOM 0 HD13 LEU A 1 2.964 3.420 -3.290 1.00 24.40 H new ATOM 0 HD21 LEU A 1 1.239 3.693 -0.753 1.00 74.12 H new ATOM 0 HD22 LEU A 1 0.834 2.618 -2.113 1.00 74.12 H new ATOM 0 HD23 LEU A 1 0.967 1.958 -0.465 1.00 74.12 H new ATOM 20 N GLY A 2 2.270 -2.546 -1.288 1.00 43.24 N ATOM 21 CA GLY A 2 2.245 -3.824 -1.975 1.00 53.14 C ATOM 22 C GLY A 2 3.614 -4.471 -2.048 1.00 13.40 C ATOM 23 O GLY A 2 3.844 -5.365 -2.862 1.00 61.01 O ATOM 0 H GLY A 2 2.087 -2.594 -0.286 1.00 43.24 H new ATOM 0 HA2 GLY A 2 1.556 -4.495 -1.462 1.00 53.14 H new ATOM 0 HA3 GLY A 2 1.859 -3.683 -2.985 1.00 53.14 H new ATOM 27 N LYS A 3 4.527 -4.017 -1.196 1.00 14.13 N ATOM 28 CA LYS A 3 5.881 -4.556 -1.166 1.00 30.02 C ATOM 29 C LYS A 3 6.008 -5.650 -0.111 1.00 32.33 C ATOM 30 O LYS A 3 6.708 -6.643 -0.313 1.00 2.53 O ATOM 31 CB LYS A 3 6.890 -3.441 -0.883 1.00 12.42 C ATOM 32 CG LYS A 3 7.824 -3.156 -2.046 1.00 62.10 C ATOM 33 CD LYS A 3 7.097 -2.471 -3.191 1.00 32.30 C ATOM 34 CE LYS A 3 7.913 -2.511 -4.474 1.00 24.55 C ATOM 35 NZ LYS A 3 7.395 -1.556 -5.491 1.00 41.22 N ATOM 0 H LYS A 3 4.353 -3.276 -0.517 1.00 14.13 H new ATOM 0 HA LYS A 3 6.093 -4.991 -2.143 1.00 30.02 H new ATOM 0 HB2 LYS A 3 6.349 -2.529 -0.630 1.00 12.42 H new ATOM 0 HB3 LYS A 3 7.483 -3.712 -0.010 1.00 12.42 H new ATOM 0 HG2 LYS A 3 8.646 -2.526 -1.707 1.00 62.10 H new ATOM 0 HG3 LYS A 3 8.262 -4.090 -2.399 1.00 62.10 H new ATOM 0 HD2 LYS A 3 6.135 -2.957 -3.355 1.00 32.30 H new ATOM 0 HD3 LYS A 3 6.889 -1.435 -2.923 1.00 32.30 H new ATOM 0 HE2 LYS A 3 8.953 -2.274 -4.250 1.00 24.55 H new ATOM 0 HE3 LYS A 3 7.897 -3.521 -4.883 1.00 24.55 H new ATOM 0 HZ1 LYS A 3 7.978 -1.614 -6.350 1.00 41.22 H new ATOM 0 HZ2 LYS A 3 6.410 -1.797 -5.724 1.00 41.22 H new ATOM 0 HZ3 LYS A 3 7.434 -0.589 -5.111 1.00 41.22 H new ATOM 49 N TYR A 4 5.325 -5.464 1.013 1.00 3.44 N ATOM 50 CA TYR A 4 5.363 -6.435 2.100 1.00 13.35 C ATOM 51 C TYR A 4 4.565 -7.685 1.742 1.00 52.40 C ATOM 52 O TYR A 4 5.069 -8.803 1.835 1.00 60.24 O ATOM 53 CB TYR A 4 4.811 -5.815 3.385 1.00 13.23 C ATOM 54 CG TYR A 4 4.797 -4.303 3.371 1.00 51.12 C ATOM 55 CD1 TYR A 4 5.915 -3.575 3.757 1.00 5.24 C ATOM 56 CD2 TYR A 4 3.665 -3.603 2.972 1.00 43.53 C ATOM 57 CE1 TYR A 4 5.907 -2.193 3.746 1.00 24.45 C ATOM 58 CE2 TYR A 4 3.649 -2.221 2.956 1.00 33.32 C ATOM 59 CZ TYR A 4 4.772 -1.521 3.345 1.00 71.34 C ATOM 60 OH TYR A 4 4.759 -0.145 3.332 1.00 71.30 O ATOM 0 H TYR A 4 4.738 -4.650 1.195 1.00 3.44 H new ATOM 0 HA TYR A 4 6.402 -6.723 2.260 1.00 13.35 H new ATOM 0 HB2 TYR A 4 3.796 -6.178 3.546 1.00 13.23 H new ATOM 0 HB3 TYR A 4 5.410 -6.157 4.229 1.00 13.23 H new ATOM 0 HD1 TYR A 4 6.806 -4.098 4.071 1.00 5.24 H new ATOM 0 HD2 TYR A 4 2.783 -4.148 2.669 1.00 43.53 H new ATOM 0 HE1 TYR A 4 6.785 -1.643 4.050 1.00 24.45 H new ATOM 0 HE2 TYR A 4 2.762 -1.692 2.641 1.00 33.32 H new ATOM 0 HH TYR A 4 3.884 0.171 3.023 1.00 71.30 H new ATOM 70 N GLU A 5 3.316 -7.484 1.332 1.00 62.33 N ATOM 71 CA GLU A 5 2.448 -8.595 0.959 1.00 12.02 C ATOM 72 C GLU A 5 3.022 -9.359 -0.230 1.00 60.32 C ATOM 73 O GLU A 5 2.508 -10.410 -0.612 1.00 33.23 O ATOM 74 CB GLU A 5 1.045 -8.084 0.622 1.00 24.13 C ATOM 75 CG GLU A 5 0.361 -7.376 1.780 1.00 61.34 C ATOM 76 CD GLU A 5 -1.150 -7.483 1.717 1.00 52.42 C ATOM 77 OE1 GLU A 5 -1.659 -8.607 1.527 1.00 52.22 O ATOM 78 OE2 GLU A 5 -1.824 -6.440 1.858 1.00 20.42 O ATOM 0 H GLU A 5 2.883 -6.564 1.250 1.00 62.33 H new ATOM 0 HA GLU A 5 2.385 -9.275 1.809 1.00 12.02 H new ATOM 0 HB2 GLU A 5 1.110 -7.400 -0.224 1.00 24.13 H new ATOM 0 HB3 GLU A 5 0.428 -8.925 0.305 1.00 24.13 H new ATOM 0 HG2 GLU A 5 0.713 -7.801 2.720 1.00 61.34 H new ATOM 0 HG3 GLU A 5 0.648 -6.324 1.779 1.00 61.34 H new ATOM 85 N GLN A 6 4.090 -8.823 -0.811 1.00 42.30 N ATOM 86 CA GLN A 6 4.733 -9.453 -1.958 1.00 24.34 C ATOM 87 C GLN A 6 5.889 -10.343 -1.512 1.00 61.21 C ATOM 88 O GLN A 6 6.133 -11.399 -2.096 1.00 21.51 O ATOM 89 CB GLN A 6 5.240 -8.390 -2.934 1.00 11.13 C ATOM 90 CG GLN A 6 4.590 -8.464 -4.306 1.00 34.33 C ATOM 91 CD GLN A 6 5.335 -7.656 -5.349 1.00 60.35 C ATOM 92 OE1 GLN A 6 6.022 -8.212 -6.207 1.00 3.20 O ATOM 93 NE2 GLN A 6 5.203 -6.337 -5.283 1.00 13.34 N ATOM 0 H GLN A 6 4.528 -7.954 -0.506 1.00 42.30 H new ATOM 0 HA GLN A 6 3.992 -10.074 -2.462 1.00 24.34 H new ATOM 0 HB2 GLN A 6 5.060 -7.403 -2.509 1.00 11.13 H new ATOM 0 HB3 GLN A 6 6.319 -8.497 -3.046 1.00 11.13 H new ATOM 0 HG2 GLN A 6 4.541 -9.505 -4.625 1.00 34.33 H new ATOM 0 HG3 GLN A 6 3.564 -8.103 -4.237 1.00 34.33 H new ATOM 0 HE21 GLN A 6 4.624 -5.918 -4.555 1.00 13.34 H new ATOM 0 HE22 GLN A 6 5.681 -5.742 -5.960 1.00 13.34 H new ATOM 102 N TYR A 7 6.597 -9.910 -0.475 1.00 44.45 N ATOM 103 CA TYR A 7 7.730 -10.666 0.047 1.00 55.34 C ATOM 104 C TYR A 7 7.332 -11.452 1.292 1.00 12.10 C ATOM 105 O TYR A 7 8.002 -12.412 1.674 1.00 73.14 O ATOM 106 CB TYR A 7 8.891 -9.725 0.373 1.00 71.21 C ATOM 107 CG TYR A 7 8.866 -9.202 1.791 1.00 23.13 C ATOM 108 CD1 TYR A 7 9.210 -10.020 2.860 1.00 5.25 C ATOM 109 CD2 TYR A 7 8.500 -7.889 2.062 1.00 33.40 C ATOM 110 CE1 TYR A 7 9.189 -9.546 4.158 1.00 74.21 C ATOM 111 CE2 TYR A 7 8.476 -7.407 3.356 1.00 4.23 C ATOM 112 CZ TYR A 7 8.821 -8.239 4.401 1.00 62.13 C ATOM 113 OH TYR A 7 8.799 -7.763 5.692 1.00 65.13 O ATOM 0 H TYR A 7 6.407 -9.039 0.021 1.00 44.45 H new ATOM 0 HA TYR A 7 8.048 -11.372 -0.720 1.00 55.34 H new ATOM 0 HB2 TYR A 7 9.831 -10.250 0.205 1.00 71.21 H new ATOM 0 HB3 TYR A 7 8.869 -8.881 -0.317 1.00 71.21 H new ATOM 0 HD1 TYR A 7 9.499 -11.044 2.673 1.00 5.25 H new ATOM 0 HD2 TYR A 7 8.230 -7.234 1.247 1.00 33.40 H new ATOM 0 HE1 TYR A 7 9.459 -10.195 4.978 1.00 74.21 H new ATOM 0 HE2 TYR A 7 8.189 -6.384 3.549 1.00 4.23 H new ATOM 0 HH TYR A 7 8.519 -6.824 5.690 1.00 65.13 H new ATOM 123 N ILE A 8 6.237 -11.037 1.921 1.00 70.54 N ATOM 124 CA ILE A 8 5.748 -11.703 3.122 1.00 60.13 C ATOM 125 C ILE A 8 4.820 -12.860 2.769 1.00 32.55 C ATOM 126 O ILE A 8 4.533 -13.718 3.605 1.00 24.12 O ATOM 127 CB ILE A 8 5.000 -10.722 4.044 1.00 62.30 C ATOM 128 CG1 ILE A 8 5.031 -11.223 5.489 1.00 22.15 C ATOM 129 CG2 ILE A 8 3.566 -10.540 3.571 1.00 34.14 C ATOM 130 CD1 ILE A 8 6.155 -10.630 6.310 1.00 21.52 C ATOM 0 H ILE A 8 5.672 -10.243 1.619 1.00 70.54 H new ATOM 0 HA ILE A 8 6.622 -12.089 3.648 1.00 60.13 H new ATOM 0 HB ILE A 8 5.500 -9.754 4.004 1.00 62.30 H new ATOM 0 HG12 ILE A 8 4.080 -10.988 5.967 1.00 22.15 H new ATOM 0 HG13 ILE A 8 5.127 -12.309 5.487 1.00 22.15 H new ATOM 0 HG21 ILE A 8 3.050 -9.844 4.233 1.00 34.14 H new ATOM 0 HG22 ILE A 8 3.565 -10.144 2.556 1.00 34.14 H new ATOM 0 HG23 ILE A 8 3.053 -11.502 3.585 1.00 34.14 H new ATOM 0 HD11 ILE A 8 6.116 -11.030 7.323 1.00 21.52 H new ATOM 0 HD12 ILE A 8 7.112 -10.887 5.856 1.00 21.52 H new ATOM 0 HD13 ILE A 8 6.048 -9.546 6.343 1.00 21.52 H new ATOM 142 N LYS A 9 4.353 -12.880 1.526 1.00 41.04 N ATOM 143 CA LYS A 9 3.459 -13.933 1.060 1.00 63.54 C ATOM 144 C LYS A 9 4.235 -15.212 0.758 1.00 3.43 C ATOM 145 O LYS A 9 3.646 -16.255 0.476 1.00 14.30 O ATOM 146 CB LYS A 9 2.706 -13.475 -0.191 1.00 35.11 C ATOM 147 CG LYS A 9 3.613 -13.173 -1.371 1.00 55.22 C ATOM 148 CD LYS A 9 2.952 -13.537 -2.690 1.00 34.00 C ATOM 149 CE LYS A 9 2.719 -12.308 -3.555 1.00 13.20 C ATOM 150 NZ LYS A 9 1.600 -11.471 -3.039 1.00 43.53 N ATOM 0 H LYS A 9 4.579 -12.178 0.822 1.00 41.04 H new ATOM 0 HA LYS A 9 2.741 -14.142 1.853 1.00 63.54 H new ATOM 0 HB2 LYS A 9 1.994 -14.248 -0.480 1.00 35.11 H new ATOM 0 HB3 LYS A 9 2.128 -12.583 0.050 1.00 35.11 H new ATOM 0 HG2 LYS A 9 3.870 -12.114 -1.372 1.00 55.22 H new ATOM 0 HG3 LYS A 9 4.546 -13.727 -1.265 1.00 55.22 H new ATOM 0 HD2 LYS A 9 3.579 -14.248 -3.228 1.00 34.00 H new ATOM 0 HD3 LYS A 9 2.001 -14.033 -2.497 1.00 34.00 H new ATOM 0 HE2 LYS A 9 3.631 -11.712 -3.593 1.00 13.20 H new ATOM 0 HE3 LYS A 9 2.499 -12.619 -4.576 1.00 13.20 H new ATOM 0 HZ1 LYS A 9 1.462 -10.652 -3.665 1.00 43.53 H new ATOM 0 HZ2 LYS A 9 0.728 -12.037 -3.011 1.00 43.53 H new ATOM 0 HZ3 LYS A 9 1.828 -11.139 -2.080 1.00 43.53 H new ATOM 164 N TRP A 10 5.559 -15.123 0.821 1.00 32.25 N ATOM 165 CA TRP A 10 6.415 -16.274 0.557 1.00 40.04 C ATOM 166 C TRP A 10 6.297 -17.308 1.671 1.00 72.34 C ATOM 167 O TRP A 10 5.943 -18.465 1.441 1.00 25.10 O ATOM 168 CB TRP A 10 7.871 -15.829 0.409 1.00 30.12 C ATOM 169 CG TRP A 10 8.251 -15.500 -1.003 1.00 4.34 C ATOM 170 CD1 TRP A 10 8.461 -14.256 -1.526 1.00 54.21 C ATOM 171 CD2 TRP A 10 8.466 -16.428 -2.071 1.00 71.21 C ATOM 172 NE1 TRP A 10 8.792 -14.355 -2.856 1.00 21.11 N ATOM 173 CE2 TRP A 10 8.803 -15.677 -3.214 1.00 60.22 C ATOM 174 CE3 TRP A 10 8.408 -17.821 -2.173 1.00 50.33 C ATOM 175 CZ2 TRP A 10 9.079 -16.274 -4.442 1.00 1.44 C ATOM 176 CZ3 TRP A 10 8.682 -18.411 -3.392 1.00 70.12 C ATOM 177 CH2 TRP A 10 9.015 -17.639 -4.513 1.00 11.31 C ATOM 0 H TRP A 10 6.063 -14.267 1.052 1.00 32.25 H new ATOM 0 HA TRP A 10 6.086 -16.734 -0.375 1.00 40.04 H new ATOM 0 HB2 TRP A 10 8.042 -14.954 1.037 1.00 30.12 H new ATOM 0 HB3 TRP A 10 8.524 -16.619 0.779 1.00 30.12 H new ATOM 0 HD1 TRP A 10 8.379 -13.331 -0.975 1.00 54.21 H new ATOM 0 HE1 TRP A 10 8.996 -13.571 -3.476 1.00 21.11 H new ATOM 0 HE3 TRP A 10 8.154 -18.425 -1.315 1.00 50.33 H new ATOM 0 HZ2 TRP A 10 9.334 -15.680 -5.307 1.00 1.44 H new ATOM 0 HZ3 TRP A 10 8.639 -19.486 -3.482 1.00 70.12 H new ATOM 0 HH2 TRP A 10 9.225 -18.131 -5.451 1.00 11.31 H new ATOM 188 N PRO A 11 6.599 -16.885 2.907 1.00 33.11 N ATOM 189 CA PRO A 11 6.533 -17.760 4.081 1.00 34.13 C ATOM 190 C PRO A 11 5.099 -18.127 4.451 1.00 64.11 C ATOM 191 O PRO A 11 4.811 -19.275 4.790 1.00 14.40 O ATOM 192 CB PRO A 11 7.171 -16.917 5.188 1.00 21.21 C ATOM 193 CG PRO A 11 6.965 -15.506 4.756 1.00 20.34 C ATOM 194 CD PRO A 11 7.027 -15.520 3.254 1.00 2.31 C ATOM 0 HA PRO A 11 7.035 -18.712 3.908 1.00 34.13 H new ATOM 0 HB2 PRO A 11 6.700 -17.108 6.152 1.00 21.21 H new ATOM 0 HB3 PRO A 11 8.231 -17.146 5.299 1.00 21.21 H new ATOM 0 HG2 PRO A 11 6.004 -15.128 5.103 1.00 20.34 H new ATOM 0 HG3 PRO A 11 7.733 -14.854 5.172 1.00 20.34 H new ATOM 0 HD2 PRO A 11 6.368 -14.769 2.818 1.00 2.31 H new ATOM 0 HD3 PRO A 11 8.033 -15.310 2.892 1.00 2.31 H new ATOM 202 N TRP A 12 4.206 -17.146 4.383 1.00 65.54 N ATOM 203 CA TRP A 12 2.802 -17.367 4.710 1.00 64.40 C ATOM 204 C TRP A 12 2.254 -18.580 3.965 1.00 1.34 C ATOM 205 O TRP A 12 1.389 -19.293 4.474 1.00 54.24 O ATOM 206 CB TRP A 12 1.976 -16.127 4.368 1.00 43.54 C ATOM 207 CG TRP A 12 2.352 -14.921 5.175 1.00 25.20 C ATOM 208 CD1 TRP A 12 1.943 -13.635 4.967 1.00 44.12 C ATOM 209 CD2 TRP A 12 3.215 -14.890 6.318 1.00 73.14 C ATOM 210 NE1 TRP A 12 2.499 -12.806 5.911 1.00 24.02 N ATOM 211 CE2 TRP A 12 3.283 -13.552 6.752 1.00 54.30 C ATOM 212 CE3 TRP A 12 3.934 -15.862 7.017 1.00 21.43 C ATOM 213 CZ2 TRP A 12 4.042 -13.164 7.853 1.00 62.34 C ATOM 214 CZ3 TRP A 12 4.688 -15.476 8.109 1.00 32.33 C ATOM 215 CH2 TRP A 12 4.737 -14.137 8.519 1.00 74.11 C ATOM 0 H TRP A 12 4.429 -16.190 4.105 1.00 65.54 H new ATOM 0 HA TRP A 12 2.730 -17.558 5.781 1.00 64.40 H new ATOM 0 HB2 TRP A 12 2.098 -15.899 3.309 1.00 43.54 H new ATOM 0 HB3 TRP A 12 0.920 -16.347 4.527 1.00 43.54 H new ATOM 0 HD1 TRP A 12 1.280 -13.316 4.176 1.00 44.12 H new ATOM 0 HE1 TRP A 12 2.352 -11.799 5.976 1.00 24.02 H new ATOM 0 HE3 TRP A 12 3.901 -16.897 6.710 1.00 21.43 H new ATOM 0 HZ2 TRP A 12 4.081 -12.132 8.170 1.00 62.34 H new ATOM 0 HZ3 TRP A 12 5.249 -16.219 8.656 1.00 32.33 H new ATOM 0 HH2 TRP A 12 5.335 -13.868 9.377 1.00 74.11 H new ATOM 226 N TYR A 13 2.763 -18.808 2.760 1.00 53.33 N ATOM 227 CA TYR A 13 2.322 -19.933 1.944 1.00 33.24 C ATOM 228 C TYR A 13 2.189 -21.198 2.788 1.00 51.34 C ATOM 229 O TYR A 13 1.121 -21.806 2.852 1.00 55.01 O ATOM 230 CB TYR A 13 3.303 -20.173 0.796 1.00 72.42 C ATOM 231 CG TYR A 13 2.823 -19.635 -0.533 1.00 41.40 C ATOM 232 CD1 TYR A 13 2.182 -18.404 -0.615 1.00 64.33 C ATOM 233 CD2 TYR A 13 3.010 -20.356 -1.706 1.00 14.32 C ATOM 234 CE1 TYR A 13 1.742 -17.908 -1.827 1.00 72.10 C ATOM 235 CE2 TYR A 13 2.574 -19.867 -2.922 1.00 14.31 C ATOM 236 CZ TYR A 13 1.940 -18.643 -2.977 1.00 41.34 C ATOM 237 OH TYR A 13 1.503 -18.153 -4.187 1.00 1.22 O ATOM 0 H TYR A 13 3.482 -18.229 2.326 1.00 53.33 H new ATOM 0 HA TYR A 13 1.343 -19.689 1.531 1.00 33.24 H new ATOM 0 HB2 TYR A 13 4.258 -19.709 1.043 1.00 72.42 H new ATOM 0 HB3 TYR A 13 3.483 -21.244 0.701 1.00 72.42 H new ATOM 0 HD1 TYR A 13 2.025 -17.826 0.284 1.00 64.33 H new ATOM 0 HD2 TYR A 13 3.505 -21.315 -1.666 1.00 14.32 H new ATOM 0 HE1 TYR A 13 1.246 -16.950 -1.874 1.00 72.10 H new ATOM 0 HE2 TYR A 13 2.729 -20.440 -3.825 1.00 14.31 H new ATOM 0 HH TYR A 13 1.721 -18.792 -4.897 1.00 1.22 H new ATOM 247 N VAL A 14 3.283 -21.588 3.434 1.00 0.41 N ATOM 248 CA VAL A 14 3.290 -22.778 4.276 1.00 64.34 C ATOM 249 C VAL A 14 2.012 -22.877 5.100 1.00 54.33 C ATOM 250 O VAL A 14 1.512 -23.971 5.360 1.00 73.11 O ATOM 251 CB VAL A 14 4.502 -22.786 5.226 1.00 65.51 C ATOM 252 CG1 VAL A 14 5.799 -22.662 4.440 1.00 55.44 C ATOM 253 CG2 VAL A 14 4.382 -21.670 6.252 1.00 41.11 C ATOM 0 H VAL A 14 4.176 -21.097 3.390 1.00 0.41 H new ATOM 0 HA VAL A 14 3.355 -23.637 3.608 1.00 64.34 H new ATOM 0 HB VAL A 14 4.518 -23.737 5.758 1.00 65.51 H new ATOM 0 HG11 VAL A 14 6.644 -22.669 5.129 1.00 55.44 H new ATOM 0 HG12 VAL A 14 5.887 -23.500 3.749 1.00 55.44 H new ATOM 0 HG13 VAL A 14 5.797 -21.727 3.879 1.00 55.44 H new ATOM 0 HG21 VAL A 14 5.247 -21.691 6.915 1.00 41.11 H new ATOM 0 HG22 VAL A 14 4.340 -20.708 5.740 1.00 41.11 H new ATOM 0 HG23 VAL A 14 3.473 -21.810 6.837 1.00 41.11 H new ATOM 263 N TRP A 15 1.487 -21.727 5.507 1.00 2.40 N ATOM 264 CA TRP A 15 0.265 -21.683 6.302 1.00 21.00 C ATOM 265 C TRP A 15 -0.966 -21.621 5.405 1.00 70.12 C ATOM 266 O TRP A 15 -1.873 -22.446 5.521 1.00 71.44 O ATOM 267 CB TRP A 15 0.287 -20.477 7.243 1.00 61.22 C ATOM 268 CG TRP A 15 -1.036 -20.208 7.894 1.00 42.43 C ATOM 269 CD1 TRP A 15 -1.776 -19.064 7.802 1.00 11.43 C ATOM 270 CD2 TRP A 15 -1.773 -21.099 8.737 1.00 14.11 C ATOM 271 NE1 TRP A 15 -2.930 -19.190 8.538 1.00 23.12 N ATOM 272 CE2 TRP A 15 -2.952 -20.430 9.121 1.00 52.44 C ATOM 273 CE3 TRP A 15 -1.554 -22.398 9.204 1.00 52.40 C ATOM 274 CZ2 TRP A 15 -3.905 -21.016 9.949 1.00 20.41 C ATOM 275 CZ3 TRP A 15 -2.501 -22.978 10.026 1.00 24.44 C ATOM 276 CH2 TRP A 15 -3.664 -22.289 10.392 1.00 54.24 C ATOM 0 H TRP A 15 1.888 -20.812 5.300 1.00 2.40 H new ATOM 0 HA TRP A 15 0.214 -22.596 6.895 1.00 21.00 H new ATOM 0 HB2 TRP A 15 1.038 -20.642 8.016 1.00 61.22 H new ATOM 0 HB3 TRP A 15 0.595 -19.594 6.683 1.00 61.22 H new ATOM 0 HD1 TRP A 15 -1.496 -18.189 7.234 1.00 11.43 H new ATOM 0 HE1 TRP A 15 -3.653 -18.477 8.635 1.00 23.12 H new ATOM 0 HE3 TRP A 15 -0.661 -22.939 8.927 1.00 52.40 H new ATOM 0 HZ2 TRP A 15 -4.802 -20.486 10.232 1.00 20.41 H new ATOM 0 HZ3 TRP A 15 -2.341 -23.981 10.393 1.00 24.44 H new ATOM 0 HH2 TRP A 15 -4.385 -22.771 11.036 1.00 54.24 H new ATOM 287 N LEU A 16 -0.992 -20.639 4.511 1.00 72.03 N ATOM 288 CA LEU A 16 -2.113 -20.470 3.593 1.00 53.14 C ATOM 289 C LEU A 16 -1.626 -20.367 2.151 1.00 3.40 C ATOM 290 O LEU A 16 -0.871 -19.459 1.804 1.00 55.14 O ATOM 291 CB LEU A 16 -2.917 -19.222 3.962 1.00 43.30 C ATOM 292 CG LEU A 16 -3.828 -18.662 2.869 1.00 63.12 C ATOM 293 CD1 LEU A 16 -4.890 -19.681 2.485 1.00 24.05 C ATOM 294 CD2 LEU A 16 -4.474 -17.362 3.327 1.00 64.45 C ATOM 0 H LEU A 16 -0.250 -19.948 4.402 1.00 72.03 H new ATOM 0 HA LEU A 16 -2.755 -21.347 3.678 1.00 53.14 H new ATOM 0 HB2 LEU A 16 -3.529 -19.453 4.834 1.00 43.30 H new ATOM 0 HB3 LEU A 16 -2.219 -18.440 4.261 1.00 43.30 H new ATOM 0 HG LEU A 16 -3.220 -18.452 1.989 1.00 63.12 H new ATOM 0 HD11 LEU A 16 -5.529 -19.265 1.706 1.00 24.05 H new ATOM 0 HD12 LEU A 16 -4.409 -20.586 2.114 1.00 24.05 H new ATOM 0 HD13 LEU A 16 -5.495 -19.923 3.359 1.00 24.05 H new ATOM 0 HD21 LEU A 16 -5.119 -16.978 2.537 1.00 64.45 H new ATOM 0 HD22 LEU A 16 -5.068 -17.546 4.222 1.00 64.45 H new ATOM 0 HD23 LEU A 16 -3.699 -16.629 3.551 1.00 64.45 H new ATOM 306 N GLY A 17 -2.064 -21.303 1.315 1.00 40.23 N ATOM 307 CA GLY A 17 -1.664 -21.298 -0.080 1.00 44.22 C ATOM 308 C GLY A 17 -0.562 -22.298 -0.371 1.00 1.52 C ATOM 309 O GLY A 17 -0.196 -22.511 -1.527 1.00 14.10 O ATOM 0 H GLY A 17 -2.689 -22.065 1.579 1.00 40.23 H new ATOM 0 HA2 GLY A 17 -2.529 -21.524 -0.704 1.00 44.22 H new ATOM 0 HA3 GLY A 17 -1.325 -20.299 -0.354 1.00 44.22 H new ATOM 313 N PHE A 18 -0.030 -22.911 0.681 1.00 63.42 N ATOM 314 CA PHE A 18 1.039 -23.892 0.533 1.00 22.42 C ATOM 315 C PHE A 18 0.685 -24.926 -0.532 1.00 21.55 C ATOM 316 O PHE A 18 1.409 -25.902 -0.728 1.00 0.21 O ATOM 317 CB PHE A 18 1.308 -24.590 1.868 1.00 11.13 C ATOM 318 CG PHE A 18 0.072 -25.155 2.509 1.00 44.12 C ATOM 319 CD1 PHE A 18 -0.702 -24.379 3.356 1.00 5.42 C ATOM 320 CD2 PHE A 18 -0.315 -26.463 2.264 1.00 43.40 C ATOM 321 CE1 PHE A 18 -1.839 -24.895 3.947 1.00 33.30 C ATOM 322 CE2 PHE A 18 -1.452 -26.985 2.852 1.00 44.55 C ATOM 323 CZ PHE A 18 -2.214 -26.200 3.695 1.00 31.40 C ATOM 0 H PHE A 18 -0.321 -22.746 1.645 1.00 63.42 H new ATOM 0 HA PHE A 18 1.940 -23.366 0.218 1.00 22.42 H new ATOM 0 HB2 PHE A 18 2.026 -25.395 1.710 1.00 11.13 H new ATOM 0 HB3 PHE A 18 1.771 -23.880 2.553 1.00 11.13 H new ATOM 0 HD1 PHE A 18 -0.413 -23.358 3.557 1.00 5.42 H new ATOM 0 HD2 PHE A 18 0.278 -27.081 1.607 1.00 43.40 H new ATOM 0 HE1 PHE A 18 -2.434 -24.279 4.605 1.00 33.30 H new ATOM 0 HE2 PHE A 18 -1.744 -28.005 2.652 1.00 44.55 H new ATOM 0 HZ PHE A 18 -3.102 -26.606 4.157 1.00 31.40 H new TER 333 PHE A 18