USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 ALA N :NH3+ 136:sc= 0.408 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.224 USER MOD Single : A 3 SER OG : rot 180:sc= -0.043 USER MOD Single : A 4 LYS NZ :NH3+ -146:sc= 0.501 (180deg=-1.52!) USER MOD Single : A 5 LYS NZ :NH3+ 154:sc= 1.14 (180deg=0.99) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.668 -10.434 1.816 1.00 0.00 N ATOM 2 CA ALA A 1 4.962 -9.995 0.588 1.00 0.00 C ATOM 3 C ALA A 1 4.748 -8.492 0.628 1.00 0.00 C ATOM 4 O ALA A 1 4.527 -7.936 1.696 1.00 0.00 O ATOM 5 CB ALA A 1 3.632 -10.720 0.448 1.00 0.00 C ATOM 0 H1 ALA A 1 5.219 -11.297 2.185 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.664 -10.630 1.592 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.616 -9.683 2.534 1.00 0.00 H new ATOM 0 HA ALA A 1 5.575 -10.242 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.129 -10.385 -0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.808 -11.794 0.390 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.006 -10.501 1.313 1.00 0.00 H new ATOM 13 N CYS A 2 4.825 -7.841 -0.523 1.00 0.00 N ATOM 14 CA CYS A 2 4.646 -6.398 -0.591 1.00 0.00 C ATOM 15 C CYS A 2 4.065 -5.993 -1.944 1.00 0.00 C ATOM 16 O CYS A 2 3.314 -6.762 -2.542 1.00 0.00 O ATOM 17 CB CYS A 2 5.978 -5.701 -0.314 1.00 0.00 C ATOM 18 SG CYS A 2 7.311 -5.998 -1.520 1.00 0.00 S ATOM 0 H CYS A 2 5.010 -8.288 -1.421 1.00 0.00 H new ATOM 0 HA CYS A 2 3.934 -6.085 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.798 -4.627 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.330 -6.014 0.669 1.00 0.00 H new ATOM 23 N SER A 3 4.398 -4.797 -2.421 1.00 0.00 N ATOM 24 CA SER A 3 3.885 -4.313 -3.694 1.00 0.00 C ATOM 25 C SER A 3 4.708 -3.122 -4.178 1.00 0.00 C ATOM 26 O SER A 3 5.364 -2.448 -3.379 1.00 0.00 O ATOM 27 CB SER A 3 2.411 -3.913 -3.548 1.00 0.00 C ATOM 28 OG SER A 3 1.845 -3.550 -4.797 1.00 0.00 O ATOM 0 H SER A 3 5.021 -4.146 -1.943 1.00 0.00 H new ATOM 0 HA SER A 3 3.963 -5.112 -4.431 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.848 -4.743 -3.120 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.327 -3.078 -2.853 1.00 0.00 H new ATOM 0 HG SER A 3 0.905 -3.302 -4.671 1.00 0.00 H new ATOM 34 N LYS A 4 4.662 -2.873 -5.484 1.00 0.00 N ATOM 35 CA LYS A 4 5.386 -1.761 -6.090 1.00 0.00 C ATOM 36 C LYS A 4 4.832 -0.439 -5.560 1.00 0.00 C ATOM 37 O LYS A 4 3.645 -0.337 -5.257 1.00 0.00 O ATOM 38 CB LYS A 4 5.255 -1.819 -7.615 1.00 0.00 C ATOM 39 CG LYS A 4 6.216 -0.905 -8.363 1.00 0.00 C ATOM 40 CD LYS A 4 5.786 -0.715 -9.810 1.00 0.00 C ATOM 41 CE LYS A 4 5.638 -2.046 -10.538 1.00 0.00 C ATOM 42 NZ LYS A 4 4.546 -2.000 -11.548 1.00 0.00 N ATOM 0 H LYS A 4 4.126 -3.432 -6.147 1.00 0.00 H new ATOM 0 HA LYS A 4 6.442 -1.834 -5.829 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.419 -2.845 -7.943 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.234 -1.556 -7.890 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.262 0.063 -7.865 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.221 -1.327 -8.332 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.838 -0.178 -9.840 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.519 -0.097 -10.329 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.578 -2.299 -11.029 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.433 -2.836 -9.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.084 -2.930 -11.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.846 -1.282 -11.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.943 -1.755 -12.478 1.00 0.00 H new ATOM 56 N LYS A 5 5.696 0.558 -5.426 1.00 0.00 N ATOM 57 CA LYS A 5 5.282 1.855 -4.902 1.00 0.00 C ATOM 58 C LYS A 5 4.075 2.426 -5.633 1.00 0.00 C ATOM 59 O LYS A 5 3.016 2.595 -5.062 1.00 0.00 O ATOM 60 CB LYS A 5 6.441 2.860 -4.946 1.00 0.00 C ATOM 61 CG LYS A 5 5.997 4.299 -4.716 1.00 0.00 C ATOM 62 CD LYS A 5 7.122 5.177 -4.203 1.00 0.00 C ATOM 63 CE LYS A 5 6.679 6.629 -4.115 1.00 0.00 C ATOM 64 NZ LYS A 5 7.441 7.378 -3.080 1.00 0.00 N ATOM 0 H LYS A 5 6.684 0.496 -5.671 1.00 0.00 H new ATOM 0 HA LYS A 5 4.988 1.687 -3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.178 2.589 -4.190 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.937 2.790 -5.914 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.615 4.712 -5.650 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.174 4.313 -4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.441 4.830 -3.220 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.984 5.095 -4.865 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.814 7.109 -5.084 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.615 6.671 -3.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.456 8.389 -3.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.985 7.251 -2.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.416 7.018 -3.038 1.00 0.00 H new ATOM 78 N TRP A 6 4.225 2.726 -6.890 1.00 0.00 N ATOM 79 CA TRP A 6 3.129 3.299 -7.642 1.00 0.00 C ATOM 80 C TRP A 6 2.151 2.223 -8.094 1.00 0.00 C ATOM 81 O TRP A 6 1.445 2.389 -9.088 1.00 0.00 O ATOM 82 CB TRP A 6 3.675 4.098 -8.825 1.00 0.00 C ATOM 83 CG TRP A 6 4.844 4.974 -8.457 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.154 4.596 -8.376 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.808 6.360 -8.089 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.937 5.666 -8.019 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.135 6.760 -7.836 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.788 7.305 -7.964 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.464 8.061 -7.465 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.115 8.596 -7.592 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.443 8.964 -7.349 1.00 0.00 C ATOM 0 H TRP A 6 5.086 2.588 -7.420 1.00 0.00 H new ATOM 0 HA TRP A 6 2.575 3.979 -6.995 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.979 3.408 -9.612 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.878 4.719 -9.235 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.521 3.598 -8.566 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.951 5.648 -7.908 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.761 7.032 -8.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.488 8.347 -7.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.332 9.333 -7.487 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.666 9.982 -7.064 1.00 0.00 H new ATOM 102 N GLU A 7 2.088 1.136 -7.336 1.00 0.00 N ATOM 103 CA GLU A 7 1.162 0.063 -7.646 1.00 0.00 C ATOM 104 C GLU A 7 -0.100 0.249 -6.819 1.00 0.00 C ATOM 105 O GLU A 7 -0.029 0.600 -5.638 1.00 0.00 O ATOM 106 CB GLU A 7 1.782 -1.305 -7.357 1.00 0.00 C ATOM 107 CG GLU A 7 1.449 -2.371 -8.392 1.00 0.00 C ATOM 108 CD GLU A 7 2.145 -2.136 -9.722 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.728 -1.050 -9.916 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.135 -3.043 -10.577 1.00 0.00 O ATOM 0 H GLU A 7 2.664 0.978 -6.509 1.00 0.00 H new ATOM 0 HA GLU A 7 0.922 0.099 -8.709 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.865 -1.196 -7.299 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.443 -1.646 -6.379 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.735 -3.349 -8.005 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.371 -2.394 -8.550 1.00 0.00 H new ATOM 117 N TYR A 8 -1.246 0.026 -7.438 1.00 0.00 N ATOM 118 CA TYR A 8 -2.522 0.174 -6.754 1.00 0.00 C ATOM 119 C TYR A 8 -2.619 -0.818 -5.599 1.00 0.00 C ATOM 120 O TYR A 8 -2.564 -2.033 -5.804 1.00 0.00 O ATOM 121 CB TYR A 8 -3.671 -0.043 -7.748 1.00 0.00 C ATOM 122 CG TYR A 8 -5.051 -0.053 -7.122 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.535 1.049 -6.431 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.870 -1.168 -7.231 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.794 1.038 -5.864 1.00 0.00 C ATOM 126 CE2 TYR A 8 -7.132 -1.187 -6.668 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.588 -0.081 -5.985 1.00 0.00 C ATOM 128 OH TYR A 8 -8.843 -0.095 -5.421 1.00 0.00 O ATOM 0 H TYR A 8 -1.321 -0.259 -8.415 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.595 1.182 -6.347 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.634 0.742 -8.503 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.514 -0.990 -8.265 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.917 1.929 -6.335 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.515 -2.037 -7.765 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -7.155 1.903 -5.328 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.756 -2.063 -6.763 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.272 -0.958 -5.599 1.00 0.00 H new ATOM 138 N CYS A 9 -2.761 -0.295 -4.390 1.00 0.00 N ATOM 139 CA CYS A 9 -2.866 -1.133 -3.206 1.00 0.00 C ATOM 140 C CYS A 9 -4.236 -1.800 -3.146 1.00 0.00 C ATOM 141 O CYS A 9 -5.171 -1.274 -2.545 1.00 0.00 O ATOM 142 CB CYS A 9 -2.613 -0.316 -1.932 1.00 0.00 C ATOM 143 SG CYS A 9 -0.937 0.401 -1.827 1.00 0.00 S ATOM 0 H CYS A 9 -2.806 0.707 -4.204 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.102 -1.908 -3.270 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.345 0.490 -1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.778 -0.955 -1.065 1.00 0.00 H new ATOM 148 N ILE A 10 -4.340 -2.961 -3.787 1.00 0.00 N ATOM 149 CA ILE A 10 -5.585 -3.722 -3.823 1.00 0.00 C ATOM 150 C ILE A 10 -5.947 -4.222 -2.428 1.00 0.00 C ATOM 151 O ILE A 10 -7.109 -4.494 -2.132 1.00 0.00 O ATOM 152 CB ILE A 10 -5.516 -4.931 -4.796 1.00 0.00 C ATOM 153 CG1 ILE A 10 -4.507 -5.996 -4.322 1.00 0.00 C ATOM 154 CG2 ILE A 10 -5.176 -4.461 -6.204 1.00 0.00 C ATOM 155 CD1 ILE A 10 -3.048 -5.613 -4.490 1.00 0.00 C ATOM 0 H ILE A 10 -3.570 -3.398 -4.293 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.354 -3.041 -4.187 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.500 -5.399 -4.807 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.693 -6.209 -3.269 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.691 -6.920 -4.871 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.131 -5.320 -6.873 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.943 -3.769 -6.552 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.210 -3.957 -6.196 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.415 -6.424 -4.129 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.839 -5.431 -5.544 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.841 -4.709 -3.917 1.00 0.00 H new ATOM 167 N VAL A 11 -4.931 -4.338 -1.582 1.00 0.00 N ATOM 168 CA VAL A 11 -5.111 -4.797 -0.219 1.00 0.00 C ATOM 169 C VAL A 11 -5.913 -3.783 0.594 1.00 0.00 C ATOM 170 O VAL A 11 -5.706 -2.574 0.474 1.00 0.00 O ATOM 171 CB VAL A 11 -3.750 -5.066 0.462 1.00 0.00 C ATOM 172 CG1 VAL A 11 -3.006 -6.169 -0.273 1.00 0.00 C ATOM 173 CG2 VAL A 11 -2.900 -3.801 0.516 1.00 0.00 C ATOM 0 H VAL A 11 -3.965 -4.117 -1.824 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.668 -5.733 -0.257 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.942 -5.386 1.486 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.049 -6.350 0.215 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.600 -7.082 -0.256 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.835 -5.866 -1.306 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.949 -4.022 1.000 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.717 -3.442 -0.497 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.426 -3.033 1.083 1.00 0.00 H new ATOM 183 N PRO A 12 -6.860 -4.265 1.415 1.00 0.00 N ATOM 184 CA PRO A 12 -7.713 -3.402 2.234 1.00 0.00 C ATOM 185 C PRO A 12 -6.912 -2.425 3.094 1.00 0.00 C ATOM 186 O PRO A 12 -6.081 -2.831 3.920 1.00 0.00 O ATOM 187 CB PRO A 12 -8.481 -4.389 3.113 1.00 0.00 C ATOM 188 CG PRO A 12 -8.495 -5.655 2.331 1.00 0.00 C ATOM 189 CD PRO A 12 -7.193 -5.690 1.583 1.00 0.00 C ATOM 0 HA PRO A 12 -8.354 -2.770 1.620 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.992 -4.524 4.078 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.492 -4.036 3.315 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.591 -6.519 2.988 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.341 -5.681 1.644 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.422 -6.220 2.142 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.294 -6.195 0.623 1.00 0.00 H new ATOM 197 N ILE A 13 -7.186 -1.136 2.886 1.00 0.00 N ATOM 198 CA ILE A 13 -6.523 -0.045 3.605 1.00 0.00 C ATOM 199 C ILE A 13 -6.657 -0.201 5.124 1.00 0.00 C ATOM 200 O ILE A 13 -5.911 0.408 5.887 1.00 0.00 O ATOM 201 CB ILE A 13 -7.092 1.326 3.159 1.00 0.00 C ATOM 202 CG1 ILE A 13 -6.282 2.481 3.761 1.00 0.00 C ATOM 203 CG2 ILE A 13 -8.564 1.446 3.536 1.00 0.00 C ATOM 204 CD1 ILE A 13 -6.720 3.850 3.283 1.00 0.00 C ATOM 0 H ILE A 13 -7.879 -0.817 2.209 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.463 -0.090 3.357 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.010 1.388 2.074 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.364 2.442 4.847 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.229 2.341 3.516 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.944 2.416 3.214 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -9.131 0.654 3.047 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -8.671 1.355 4.617 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.101 4.615 3.752 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.611 3.909 2.200 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.764 4.013 3.552 1.00 0.00 H new ATOM 216 N LEU A 14 -7.603 -1.038 5.545 1.00 0.00 N ATOM 217 CA LEU A 14 -7.838 -1.303 6.959 1.00 0.00 C ATOM 218 C LEU A 14 -6.556 -1.781 7.642 1.00 0.00 C ATOM 219 O LEU A 14 -6.303 -1.452 8.799 1.00 0.00 O ATOM 220 CB LEU A 14 -8.941 -2.356 7.118 1.00 0.00 C ATOM 221 CG LEU A 14 -9.332 -2.686 8.560 1.00 0.00 C ATOM 222 CD1 LEU A 14 -9.935 -1.469 9.246 1.00 0.00 C ATOM 223 CD2 LEU A 14 -10.304 -3.855 8.593 1.00 0.00 C ATOM 0 H LEU A 14 -8.224 -1.548 4.917 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.156 -0.375 7.435 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.829 -2.010 6.589 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.616 -3.274 6.629 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.431 -2.971 9.103 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.206 -1.726 10.270 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.206 -0.658 9.256 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.825 -1.150 8.704 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.572 -4.077 9.626 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.203 -3.597 8.033 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.835 -4.731 8.144 1.00 0.00 H new ATOM 235 N GLY A 15 -5.746 -2.549 6.918 1.00 0.00 N ATOM 236 CA GLY A 15 -4.504 -3.034 7.487 1.00 0.00 C ATOM 237 C GLY A 15 -4.163 -4.438 7.038 1.00 0.00 C ATOM 238 O GLY A 15 -3.825 -5.294 7.854 1.00 0.00 O ATOM 0 H GLY A 15 -5.926 -2.841 5.957 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.694 -2.361 7.207 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.575 -3.012 8.574 1.00 0.00 H new ATOM 242 N PHE A 16 -4.249 -4.682 5.740 1.00 0.00 N ATOM 243 CA PHE A 16 -3.940 -5.996 5.201 1.00 0.00 C ATOM 244 C PHE A 16 -2.631 -5.961 4.427 1.00 0.00 C ATOM 245 O PHE A 16 -2.420 -5.077 3.596 1.00 0.00 O ATOM 246 CB PHE A 16 -5.071 -6.502 4.301 1.00 0.00 C ATOM 247 CG PHE A 16 -6.308 -6.936 5.048 1.00 0.00 C ATOM 248 CD1 PHE A 16 -6.956 -6.073 5.920 1.00 0.00 C ATOM 249 CD2 PHE A 16 -6.819 -8.212 4.873 1.00 0.00 C ATOM 250 CE1 PHE A 16 -8.088 -6.475 6.601 1.00 0.00 C ATOM 251 CE2 PHE A 16 -7.952 -8.619 5.553 1.00 0.00 C ATOM 252 CZ PHE A 16 -8.586 -7.750 6.417 1.00 0.00 C ATOM 0 H PHE A 16 -4.529 -3.991 5.044 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.835 -6.685 6.039 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -5.342 -5.714 3.599 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -4.703 -7.341 3.711 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.570 -5.075 6.068 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.327 -8.896 4.198 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -8.583 -5.793 7.277 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.340 -9.616 5.408 1.00 0.00 H new ATOM 0 HZ PHE A 16 -9.471 -8.067 6.949 1.00 0.00 H new ATOM 262 N VAL A 17 -1.761 -6.929 4.713 1.00 0.00 N ATOM 263 CA VAL A 17 -0.452 -7.037 4.064 1.00 0.00 C ATOM 264 C VAL A 17 0.387 -5.788 4.365 1.00 0.00 C ATOM 265 O VAL A 17 0.120 -5.076 5.334 1.00 0.00 O ATOM 266 CB VAL A 17 -0.588 -7.289 2.532 1.00 0.00 C ATOM 267 CG1 VAL A 17 0.685 -7.892 1.945 1.00 0.00 C ATOM 268 CG2 VAL A 17 -1.767 -8.211 2.243 1.00 0.00 C ATOM 0 H VAL A 17 -1.942 -7.661 5.400 1.00 0.00 H new ATOM 0 HA VAL A 17 0.066 -7.904 4.474 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.759 -6.321 2.060 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.552 -8.053 0.875 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.519 -7.210 2.108 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.895 -8.844 2.432 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.846 -8.375 1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.614 -9.166 2.746 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.686 -7.752 2.608 1.00 0.00 H new ATOM 278 N TYR A 18 1.412 -5.547 3.568 1.00 0.00 N ATOM 279 CA TYR A 18 2.302 -4.414 3.776 1.00 0.00 C ATOM 280 C TYR A 18 3.182 -4.193 2.551 1.00 0.00 C ATOM 281 O TYR A 18 3.503 -5.139 1.835 1.00 0.00 O ATOM 282 CB TYR A 18 3.187 -4.667 5.011 1.00 0.00 C ATOM 283 CG TYR A 18 4.034 -5.924 4.902 1.00 0.00 C ATOM 284 CD1 TYR A 18 3.544 -7.155 5.323 1.00 0.00 C ATOM 285 CD2 TYR A 18 5.310 -5.883 4.353 1.00 0.00 C ATOM 286 CE1 TYR A 18 4.300 -8.304 5.202 1.00 0.00 C ATOM 287 CE2 TYR A 18 6.069 -7.029 4.223 1.00 0.00 C ATOM 288 CZ TYR A 18 5.561 -8.237 4.650 1.00 0.00 C ATOM 289 OH TYR A 18 6.311 -9.385 4.508 1.00 0.00 O ATOM 0 H TYR A 18 1.652 -6.125 2.763 1.00 0.00 H new ATOM 0 HA TYR A 18 1.697 -3.522 3.938 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.842 -3.809 5.161 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.552 -4.741 5.894 1.00 0.00 H new ATOM 0 HD1 TYR A 18 2.555 -7.214 5.752 1.00 0.00 H new ATOM 0 HD2 TYR A 18 5.715 -4.938 4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.905 -9.251 5.538 1.00 0.00 H new ATOM 0 HE2 TYR A 18 7.057 -6.979 3.789 1.00 0.00 H new ATOM 0 HH TYR A 18 7.175 -9.163 4.101 1.00 0.00 H new ATOM 299 N CYS A 19 3.582 -2.950 2.325 1.00 0.00 N ATOM 300 CA CYS A 19 4.455 -2.617 1.204 1.00 0.00 C ATOM 301 C CYS A 19 5.876 -3.080 1.480 1.00 0.00 C ATOM 302 O CYS A 19 6.197 -3.502 2.590 1.00 0.00 O ATOM 303 CB CYS A 19 4.456 -1.120 0.961 1.00 0.00 C ATOM 304 SG CYS A 19 3.204 -0.535 -0.223 1.00 0.00 S ATOM 0 H CYS A 19 3.316 -2.153 2.903 1.00 0.00 H new ATOM 0 HA CYS A 19 4.076 -3.127 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.300 -0.612 1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.442 -0.826 0.600 1.00 0.00 H new ATOM 309 N CYS A 20 6.726 -3.006 0.464 1.00 0.00 N ATOM 310 CA CYS A 20 8.111 -3.422 0.607 1.00 0.00 C ATOM 311 C CYS A 20 8.815 -2.482 1.567 1.00 0.00 C ATOM 312 O CYS A 20 8.418 -1.322 1.690 1.00 0.00 O ATOM 313 CB CYS A 20 8.815 -3.417 -0.748 1.00 0.00 C ATOM 314 SG CYS A 20 7.826 -4.120 -2.121 1.00 0.00 S ATOM 0 H CYS A 20 6.480 -2.663 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 20 8.142 -4.438 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.085 -2.391 -0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.745 -3.979 -0.662 1.00 0.00 H new ATOM 319 N PRO A 21 9.850 -2.955 2.277 1.00 0.00 N ATOM 320 CA PRO A 21 10.571 -2.126 3.232 1.00 0.00 C ATOM 321 C PRO A 21 11.029 -0.817 2.623 1.00 0.00 C ATOM 322 O PRO A 21 11.830 -0.784 1.690 1.00 0.00 O ATOM 323 CB PRO A 21 11.761 -2.980 3.635 1.00 0.00 C ATOM 324 CG PRO A 21 11.308 -4.382 3.407 1.00 0.00 C ATOM 325 CD PRO A 21 10.387 -4.324 2.216 1.00 0.00 C ATOM 0 HA PRO A 21 9.943 -1.841 4.076 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.640 -2.744 3.035 1.00 0.00 H new ATOM 0 HB3 PRO A 21 12.033 -2.815 4.678 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.155 -5.041 3.215 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.791 -4.774 4.283 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.921 -4.506 1.284 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.596 -5.071 2.281 1.00 0.00 H new ATOM 333 N GLY A 22 10.482 0.252 3.156 1.00 0.00 N ATOM 334 CA GLY A 22 10.793 1.578 2.674 1.00 0.00 C ATOM 335 C GLY A 22 9.585 2.267 2.071 1.00 0.00 C ATOM 336 O GLY A 22 9.550 3.491 1.977 1.00 0.00 O ATOM 0 H GLY A 22 9.816 0.228 3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.179 2.180 3.496 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.584 1.515 1.926 1.00 0.00 H new ATOM 340 N LEU A 23 8.596 1.479 1.653 1.00 0.00 N ATOM 341 CA LEU A 23 7.390 2.019 1.047 1.00 0.00 C ATOM 342 C LEU A 23 6.171 1.695 1.906 1.00 0.00 C ATOM 343 O LEU A 23 6.165 0.694 2.630 1.00 0.00 O ATOM 344 CB LEU A 23 7.216 1.429 -0.354 1.00 0.00 C ATOM 345 CG LEU A 23 8.423 1.579 -1.283 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.209 0.789 -2.564 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.676 3.047 -1.598 1.00 0.00 C ATOM 0 H LEU A 23 8.611 0.462 1.725 1.00 0.00 H new ATOM 0 HA LEU A 23 7.483 3.103 0.975 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.983 0.369 -0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.355 1.903 -0.825 1.00 0.00 H new ATOM 0 HG LEU A 23 9.301 1.181 -0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.077 0.907 -3.213 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.076 -0.266 -2.323 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.320 1.159 -3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.538 3.134 -2.260 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.799 3.471 -2.087 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.873 3.589 -0.673 1.00 0.00 H new ATOM 359 N ILE A 24 5.145 2.533 1.828 1.00 0.00 N ATOM 360 CA ILE A 24 3.919 2.329 2.599 1.00 0.00 C ATOM 361 C ILE A 24 2.679 2.716 1.788 1.00 0.00 C ATOM 362 O ILE A 24 2.658 3.755 1.131 1.00 0.00 O ATOM 363 CB ILE A 24 3.923 3.139 3.919 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.322 4.597 3.657 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.851 2.498 4.943 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.259 5.478 4.888 1.00 0.00 C ATOM 0 H ILE A 24 5.135 3.364 1.237 1.00 0.00 H new ATOM 0 HA ILE A 24 3.883 1.266 2.836 1.00 0.00 H new ATOM 0 HB ILE A 24 2.913 3.131 4.328 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.335 4.620 3.256 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.667 5.011 2.891 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.838 3.083 5.862 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.514 1.483 5.154 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.866 2.468 4.546 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.555 6.493 4.624 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.241 5.486 5.278 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.936 5.089 5.649 1.00 0.00 H new ATOM 378 N CYS A 25 1.645 1.877 1.838 1.00 0.00 N ATOM 379 CA CYS A 25 0.404 2.152 1.111 1.00 0.00 C ATOM 380 C CYS A 25 -0.312 3.369 1.693 1.00 0.00 C ATOM 381 O CYS A 25 -0.418 3.514 2.910 1.00 0.00 O ATOM 382 CB CYS A 25 -0.540 0.942 1.142 1.00 0.00 C ATOM 383 SG CYS A 25 -0.168 -0.345 -0.097 1.00 0.00 S ATOM 0 H CYS A 25 1.640 1.007 2.370 1.00 0.00 H new ATOM 0 HA CYS A 25 0.676 2.359 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.502 0.494 2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.561 1.291 0.989 1.00 0.00 H new ATOM 388 N GLY A 26 -0.798 4.233 0.815 1.00 0.00 N ATOM 389 CA GLY A 26 -1.496 5.427 1.241 1.00 0.00 C ATOM 390 C GLY A 26 -2.760 5.672 0.434 1.00 0.00 C ATOM 391 O GLY A 26 -3.760 4.980 0.625 1.00 0.00 O ATOM 0 H GLY A 26 -0.720 4.126 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.752 5.339 2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.833 6.287 1.145 1.00 0.00 H new ATOM 395 N PRO A 27 -2.747 6.661 -0.478 1.00 0.00 N ATOM 396 CA PRO A 27 -3.910 7.002 -1.317 1.00 0.00 C ATOM 397 C PRO A 27 -4.198 5.965 -2.404 1.00 0.00 C ATOM 398 O PRO A 27 -4.170 6.269 -3.595 1.00 0.00 O ATOM 399 CB PRO A 27 -3.516 8.345 -1.936 1.00 0.00 C ATOM 400 CG PRO A 27 -2.027 8.328 -1.965 1.00 0.00 C ATOM 401 CD PRO A 27 -1.592 7.535 -0.761 1.00 0.00 C ATOM 0 HA PRO A 27 -4.829 7.036 -0.732 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.930 8.455 -2.938 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.891 9.179 -1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.661 7.872 -2.885 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.625 9.341 -1.930 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.693 6.955 -0.968 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.365 8.184 0.085 1.00 0.00 H new ATOM 409 N PHE A 28 -4.466 4.740 -1.965 1.00 0.00 N ATOM 410 CA PHE A 28 -4.762 3.607 -2.847 1.00 0.00 C ATOM 411 C PHE A 28 -3.546 3.248 -3.704 1.00 0.00 C ATOM 412 O PHE A 28 -3.653 2.515 -4.682 1.00 0.00 O ATOM 413 CB PHE A 28 -6.012 3.870 -3.724 1.00 0.00 C ATOM 414 CG PHE A 28 -7.310 3.851 -2.957 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.505 4.678 -1.860 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.337 3.005 -3.340 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.698 4.659 -1.163 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.532 2.981 -2.647 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.713 3.810 -1.557 1.00 0.00 C ATOM 0 H PHE A 28 -4.485 4.499 -0.974 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.991 2.751 -2.213 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.904 4.838 -4.213 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.056 3.118 -4.512 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.715 5.345 -1.547 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.202 2.355 -4.192 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.836 5.308 -0.311 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.324 2.315 -2.957 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.647 3.794 -1.014 1.00 0.00 H new ATOM 429 N VAL A 29 -2.381 3.730 -3.285 1.00 0.00 N ATOM 430 CA VAL A 29 -1.117 3.454 -3.954 1.00 0.00 C ATOM 431 C VAL A 29 -0.033 3.496 -2.896 1.00 0.00 C ATOM 432 O VAL A 29 -0.247 4.065 -1.827 1.00 0.00 O ATOM 433 CB VAL A 29 -0.764 4.472 -5.075 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.706 4.337 -6.262 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.779 5.897 -4.541 1.00 0.00 C ATOM 0 H VAL A 29 -2.288 4.328 -2.464 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.200 2.482 -4.441 1.00 0.00 H new ATOM 0 HB VAL A 29 0.245 4.245 -5.419 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.432 5.063 -7.028 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.632 3.330 -6.673 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.730 4.521 -5.937 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.529 6.589 -5.345 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.772 6.131 -4.156 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.047 5.993 -3.739 1.00 0.00 H new ATOM 445 N CYS A 30 1.104 2.908 -3.170 1.00 0.00 N ATOM 446 CA CYS A 30 2.190 2.900 -2.209 1.00 0.00 C ATOM 447 C CYS A 30 3.055 4.146 -2.402 1.00 0.00 C ATOM 448 O CYS A 30 3.143 4.689 -3.505 1.00 0.00 O ATOM 449 CB CYS A 30 3.021 1.626 -2.375 1.00 0.00 C ATOM 450 SG CYS A 30 4.015 1.190 -0.917 1.00 0.00 S ATOM 0 H CYS A 30 1.306 2.428 -4.047 1.00 0.00 H new ATOM 0 HA CYS A 30 1.784 2.914 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.352 0.797 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.685 1.748 -3.231 1.00 0.00 H new ATOM 455 N VAL A 31 3.682 4.614 -1.340 1.00 0.00 N ATOM 456 CA VAL A 31 4.526 5.793 -1.424 1.00 0.00 C ATOM 457 C VAL A 31 5.792 5.585 -0.611 1.00 0.00 C ATOM 458 O VAL A 31 5.808 4.660 0.221 1.00 0.00 O ATOM 459 CB VAL A 31 3.807 7.072 -0.929 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.659 7.449 -1.854 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.305 6.897 0.498 1.00 0.00 C ATOM 462 OXT VAL A 31 6.767 6.338 -0.834 1.00 0.00 O ATOM 0 H VAL A 31 3.624 4.198 -0.411 1.00 0.00 H new ATOM 0 HA VAL A 31 4.770 5.935 -2.477 1.00 0.00 H new ATOM 0 HB VAL A 31 4.533 7.885 -0.940 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.173 8.351 -1.482 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.045 7.633 -2.857 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.936 6.634 -1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.804 7.809 0.822 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.603 6.064 0.537 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.148 6.692 1.158 1.00 0.00 H new TER 472 VAL A 31