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+ -130:sc= 0.704 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.592 USER MOD Single : A 3 SER OG : rot -130:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -125:sc= 1.08 (180deg=-0.203) USER MOD Single : A 5 LYS NZ :NH3+ 163:sc= 1.17 (180deg=1.08) USER MOD Single : A 8 TYR OH : rot -90:sc= 0.00913 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.219 -10.959 0.756 1.00 0.00 N ATOM 2 CA ALA A 1 5.000 -10.207 -0.504 1.00 0.00 C ATOM 3 C ALA A 1 4.863 -8.725 -0.201 1.00 0.00 C ATOM 4 O ALA A 1 4.202 -8.352 0.761 1.00 0.00 O ATOM 5 CB ALA A 1 3.760 -10.719 -1.221 1.00 0.00 C ATOM 0 H1 ALA A 1 6.039 -11.589 0.646 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.397 -10.291 1.533 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.374 -11.525 0.974 1.00 0.00 H new ATOM 0 HA ALA A 1 5.859 -10.357 -1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.614 -10.156 -2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.886 -11.776 -1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.889 -10.593 -0.578 1.00 0.00 H new ATOM 13 N CYS A 2 5.498 -7.889 -1.005 1.00 0.00 N ATOM 14 CA CYS A 2 5.447 -6.451 -0.796 1.00 0.00 C ATOM 15 C CYS A 2 4.869 -5.743 -2.014 1.00 0.00 C ATOM 16 O CYS A 2 5.185 -6.082 -3.156 1.00 0.00 O ATOM 17 CB CYS A 2 6.842 -5.926 -0.463 1.00 0.00 C ATOM 18 SG CYS A 2 8.050 -5.976 -1.827 1.00 0.00 S ATOM 0 H CYS A 2 6.055 -8.181 -1.808 1.00 0.00 H new ATOM 0 HA CYS A 2 4.787 -6.242 0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.750 -4.895 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.239 -6.505 0.371 1.00 0.00 H new ATOM 23 N SER A 3 4.000 -4.779 -1.756 1.00 0.00 N ATOM 24 CA SER A 3 3.352 -4.020 -2.810 1.00 0.00 C ATOM 25 C SER A 3 4.315 -3.005 -3.417 1.00 0.00 C ATOM 26 O SER A 3 5.094 -2.369 -2.701 1.00 0.00 O ATOM 27 CB SER A 3 2.114 -3.307 -2.253 1.00 0.00 C ATOM 28 OG SER A 3 1.410 -2.613 -3.270 1.00 0.00 O ATOM 0 H SER A 3 3.726 -4.502 -0.813 1.00 0.00 H new ATOM 0 HA SER A 3 3.045 -4.710 -3.596 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.453 -4.036 -1.785 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.416 -2.606 -1.475 1.00 0.00 H new ATOM 0 HG SER A 3 1.236 -1.694 -2.978 1.00 0.00 H new ATOM 34 N LYS A 4 4.239 -2.848 -4.735 1.00 0.00 N ATOM 35 CA LYS A 4 5.078 -1.895 -5.451 1.00 0.00 C ATOM 36 C LYS A 4 4.653 -0.482 -5.076 1.00 0.00 C ATOM 37 O LYS A 4 3.491 -0.256 -4.737 1.00 0.00 O ATOM 38 CB LYS A 4 4.965 -2.080 -6.973 1.00 0.00 C ATOM 39 CG LYS A 4 5.527 -3.392 -7.517 1.00 0.00 C ATOM 40 CD LYS A 4 4.697 -4.598 -7.096 1.00 0.00 C ATOM 41 CE LYS A 4 4.659 -5.661 -8.183 1.00 0.00 C ATOM 42 NZ LYS A 4 3.893 -5.206 -9.377 1.00 0.00 N ATOM 0 H LYS A 4 3.600 -3.373 -5.332 1.00 0.00 H new ATOM 0 HA LYS A 4 6.117 -2.067 -5.168 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.914 -2.011 -7.253 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.480 -1.253 -7.462 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.567 -3.344 -8.605 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.551 -3.519 -7.166 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.113 -5.025 -6.183 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.681 -4.278 -6.864 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.677 -5.914 -8.479 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.207 -6.570 -7.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.142 -5.893 -9.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.468 -4.277 -9.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.534 -5.130 -10.192 1.00 0.00 H new ATOM 56 N LYS A 5 5.581 0.462 -5.112 1.00 0.00 N ATOM 57 CA LYS A 5 5.258 1.832 -4.744 1.00 0.00 C ATOM 58 C LYS A 5 4.079 2.377 -5.535 1.00 0.00 C ATOM 59 O LYS A 5 3.027 2.643 -4.991 1.00 0.00 O ATOM 60 CB LYS A 5 6.464 2.764 -4.908 1.00 0.00 C ATOM 61 CG LYS A 5 6.087 4.234 -4.775 1.00 0.00 C ATOM 62 CD LYS A 5 7.253 5.099 -4.348 1.00 0.00 C ATOM 63 CE LYS A 5 6.844 6.562 -4.297 1.00 0.00 C ATOM 64 NZ LYS A 5 7.613 7.313 -3.268 1.00 0.00 N ATOM 0 H LYS A 5 6.551 0.308 -5.388 1.00 0.00 H new ATOM 0 HA LYS A 5 4.979 1.802 -3.691 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.216 2.516 -4.159 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.919 2.596 -5.884 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.703 4.594 -5.729 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.280 4.334 -4.049 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.609 4.781 -3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.082 4.972 -5.045 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.002 7.018 -5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.778 6.635 -4.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.528 8.334 -3.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.235 7.095 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.614 7.036 -3.312 1.00 0.00 H new ATOM 78 N TRP A 6 4.238 2.543 -6.812 1.00 0.00 N ATOM 79 CA TRP A 6 3.157 3.080 -7.611 1.00 0.00 C ATOM 80 C TRP A 6 2.139 1.999 -7.951 1.00 0.00 C ATOM 81 O TRP A 6 1.418 2.098 -8.942 1.00 0.00 O ATOM 82 CB TRP A 6 3.728 3.749 -8.860 1.00 0.00 C ATOM 83 CG TRP A 6 4.948 4.586 -8.568 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.235 4.141 -8.457 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.995 5.997 -8.313 1.00 0.00 C ATOM 86 NE1 TRP A 6 7.081 5.189 -8.193 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.345 6.339 -8.097 1.00 0.00 C ATOM 88 CE3 TRP A 6 4.033 7.008 -8.259 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.751 7.644 -7.834 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.437 8.303 -7.995 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.786 8.612 -7.788 1.00 0.00 C ATOM 0 H TRP A 6 5.090 2.321 -7.327 1.00 0.00 H new ATOM 0 HA TRP A 6 2.624 3.837 -7.035 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.985 2.983 -9.592 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.961 4.378 -9.313 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.543 3.111 -8.562 1.00 0.00 H new ATOM 0 HE1 TRP A 6 8.093 5.122 -8.086 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.990 6.781 -8.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.791 7.884 -7.672 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.699 9.090 -7.948 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.071 9.634 -7.588 1.00 0.00 H new ATOM 102 N GLU A 7 2.055 0.988 -7.090 1.00 0.00 N ATOM 103 CA GLU A 7 1.087 -0.081 -7.274 1.00 0.00 C ATOM 104 C GLU A 7 -0.237 0.364 -6.674 1.00 0.00 C ATOM 105 O GLU A 7 -0.266 0.936 -5.580 1.00 0.00 O ATOM 106 CB GLU A 7 1.556 -1.370 -6.598 1.00 0.00 C ATOM 107 CG GLU A 7 0.809 -2.614 -7.047 1.00 0.00 C ATOM 108 CD GLU A 7 1.163 -3.016 -8.462 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.360 -3.261 -8.729 1.00 0.00 O ATOM 110 OE2 GLU A 7 0.254 -3.103 -9.303 1.00 0.00 O ATOM 0 H GLU A 7 2.644 0.890 -6.263 1.00 0.00 H new ATOM 0 HA GLU A 7 0.975 -0.286 -8.339 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.619 -1.506 -6.797 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.445 -1.263 -5.519 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.038 -3.437 -6.370 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.264 -2.435 -6.980 1.00 0.00 H new ATOM 117 N TYR A 8 -1.324 0.116 -7.383 1.00 0.00 N ATOM 118 CA TYR A 8 -2.645 0.500 -6.913 1.00 0.00 C ATOM 119 C TYR A 8 -3.097 -0.448 -5.801 1.00 0.00 C ATOM 120 O TYR A 8 -3.891 -1.363 -6.033 1.00 0.00 O ATOM 121 CB TYR A 8 -3.640 0.477 -8.080 1.00 0.00 C ATOM 122 CG TYR A 8 -4.877 1.321 -7.865 1.00 0.00 C ATOM 123 CD1 TYR A 8 -4.780 2.692 -7.664 1.00 0.00 C ATOM 124 CD2 TYR A 8 -6.142 0.747 -7.868 1.00 0.00 C ATOM 125 CE1 TYR A 8 -5.907 3.466 -7.471 1.00 0.00 C ATOM 126 CE2 TYR A 8 -7.274 1.516 -7.676 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.151 2.874 -7.476 1.00 0.00 C ATOM 128 OH TYR A 8 -8.276 3.643 -7.284 1.00 0.00 O ATOM 0 H TYR A 8 -1.318 -0.351 -8.290 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.605 1.512 -6.511 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.132 0.822 -8.981 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.945 -0.554 -8.261 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.807 3.160 -7.659 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.242 -0.317 -8.023 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.814 4.531 -7.317 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.251 1.055 -7.683 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.485 3.684 -6.327 1.00 0.00 H new ATOM 138 N CYS A 9 -2.562 -0.240 -4.601 1.00 0.00 N ATOM 139 CA CYS A 9 -2.874 -1.080 -3.449 1.00 0.00 C ATOM 140 C CYS A 9 -4.288 -0.838 -2.912 1.00 0.00 C ATOM 141 O CYS A 9 -4.472 -0.485 -1.750 1.00 0.00 O ATOM 142 CB CYS A 9 -1.829 -0.886 -2.336 1.00 0.00 C ATOM 143 SG CYS A 9 -1.477 0.853 -1.905 1.00 0.00 S ATOM 0 H CYS A 9 -1.903 0.512 -4.400 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.838 -2.114 -3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.173 -1.404 -1.441 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.899 -1.364 -2.644 1.00 0.00 H new ATOM 148 N ILE A 10 -5.287 -1.064 -3.759 1.00 0.00 N ATOM 149 CA ILE A 10 -6.686 -0.910 -3.369 1.00 0.00 C ATOM 150 C ILE A 10 -7.162 -2.199 -2.674 1.00 0.00 C ATOM 151 O ILE A 10 -8.263 -2.706 -2.894 1.00 0.00 O ATOM 152 CB ILE A 10 -7.568 -0.574 -4.604 1.00 0.00 C ATOM 153 CG1 ILE A 10 -9.007 -0.245 -4.183 1.00 0.00 C ATOM 154 CG2 ILE A 10 -7.543 -1.714 -5.618 1.00 0.00 C ATOM 155 CD1 ILE A 10 -9.904 0.164 -5.333 1.00 0.00 C ATOM 0 H ILE A 10 -5.153 -1.357 -4.727 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.779 -0.078 -2.670 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.150 0.312 -5.082 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.439 -1.116 -3.690 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.985 0.560 -3.448 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.168 -1.454 -6.473 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.519 -1.880 -5.954 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.924 -2.623 -5.153 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.904 0.380 -4.956 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.497 1.054 -5.813 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.958 -0.647 -6.059 1.00 0.00 H new ATOM 167 N VAL A 11 -6.290 -2.727 -1.833 1.00 0.00 N ATOM 168 CA VAL A 11 -6.550 -3.950 -1.095 1.00 0.00 C ATOM 169 C VAL A 11 -7.391 -3.696 0.152 1.00 0.00 C ATOM 170 O VAL A 11 -7.160 -2.737 0.889 1.00 0.00 O ATOM 171 CB VAL A 11 -5.230 -4.644 -0.697 1.00 0.00 C ATOM 172 CG1 VAL A 11 -4.767 -5.584 -1.801 1.00 0.00 C ATOM 173 CG2 VAL A 11 -4.150 -3.612 -0.400 1.00 0.00 C ATOM 0 H VAL A 11 -5.376 -2.316 -1.642 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.115 -4.604 -1.759 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.411 -5.228 0.206 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.835 -6.064 -1.503 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.528 -6.345 -1.974 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.606 -5.017 -2.718 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.227 -4.121 -0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.975 -3.003 -1.287 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.474 -2.972 0.421 1.00 0.00 H new ATOM 183 N PRO A 12 -8.383 -4.564 0.402 1.00 0.00 N ATOM 184 CA PRO A 12 -9.265 -4.450 1.564 1.00 0.00 C ATOM 185 C PRO A 12 -8.516 -4.684 2.874 1.00 0.00 C ATOM 186 O PRO A 12 -7.528 -5.415 2.908 1.00 0.00 O ATOM 187 CB PRO A 12 -10.308 -5.549 1.340 1.00 0.00 C ATOM 188 CG PRO A 12 -9.639 -6.533 0.444 1.00 0.00 C ATOM 189 CD PRO A 12 -8.715 -5.734 -0.432 1.00 0.00 C ATOM 0 HA PRO A 12 -9.698 -3.453 1.651 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.605 -6.010 2.282 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.212 -5.148 0.882 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.086 -7.274 1.022 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.371 -7.077 -0.154 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.824 -6.302 -0.701 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.198 -5.440 -1.364 1.00 0.00 H new ATOM 197 N ILE A 13 -8.994 -4.055 3.945 1.00 0.00 N ATOM 198 CA ILE A 13 -8.376 -4.172 5.270 1.00 0.00 C ATOM 199 C ILE A 13 -8.220 -5.629 5.720 1.00 0.00 C ATOM 200 O ILE A 13 -7.367 -5.933 6.550 1.00 0.00 O ATOM 201 CB ILE A 13 -9.156 -3.387 6.358 1.00 0.00 C ATOM 202 CG1 ILE A 13 -10.593 -3.916 6.533 1.00 0.00 C ATOM 203 CG2 ILE A 13 -9.165 -1.900 6.028 1.00 0.00 C ATOM 204 CD1 ILE A 13 -11.565 -3.490 5.447 1.00 0.00 C ATOM 0 H ILE A 13 -9.816 -3.452 3.923 1.00 0.00 H new ATOM 0 HA ILE A 13 -7.385 -3.732 5.160 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.642 -3.537 7.307 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -10.563 -5.005 6.567 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -10.975 -3.578 7.496 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.715 -1.360 6.798 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -8.140 -1.530 5.987 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.646 -1.745 5.062 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -12.549 -3.910 5.655 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -11.632 -2.402 5.425 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.213 -3.852 4.481 1.00 0.00 H new ATOM 216 N LEU A 14 -9.038 -6.519 5.165 1.00 0.00 N ATOM 217 CA LEU A 14 -8.986 -7.942 5.505 1.00 0.00 C ATOM 218 C LEU A 14 -7.628 -8.547 5.145 1.00 0.00 C ATOM 219 O LEU A 14 -7.178 -9.501 5.775 1.00 0.00 O ATOM 220 CB LEU A 14 -10.097 -8.721 4.785 1.00 0.00 C ATOM 221 CG LEU A 14 -11.534 -8.439 5.248 1.00 0.00 C ATOM 222 CD1 LEU A 14 -11.628 -8.460 6.766 1.00 0.00 C ATOM 223 CD2 LEU A 14 -12.041 -7.116 4.691 1.00 0.00 C ATOM 0 H LEU A 14 -9.749 -6.280 4.474 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.134 -8.022 6.582 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.032 -8.504 3.719 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.901 -9.787 4.905 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.172 -9.232 4.858 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -12.655 -8.258 7.070 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.327 -9.440 7.136 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.970 -7.697 7.182 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.061 -6.943 5.035 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.399 -6.306 5.036 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.027 -7.151 3.602 1.00 0.00 H new ATOM 235 N GLY A 15 -6.987 -7.990 4.127 1.00 0.00 N ATOM 236 CA GLY A 15 -5.698 -8.485 3.694 1.00 0.00 C ATOM 237 C GLY A 15 -5.006 -7.501 2.781 1.00 0.00 C ATOM 238 O GLY A 15 -4.740 -7.801 1.620 1.00 0.00 O ATOM 0 H GLY A 15 -7.341 -7.198 3.590 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.071 -8.679 4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.827 -9.435 3.176 1.00 0.00 H new ATOM 242 N PHE A 16 -4.739 -6.312 3.306 1.00 0.00 N ATOM 243 CA PHE A 16 -4.097 -5.251 2.535 1.00 0.00 C ATOM 244 C PHE A 16 -2.598 -5.494 2.329 1.00 0.00 C ATOM 245 O PHE A 16 -1.909 -4.663 1.737 1.00 0.00 O ATOM 246 CB PHE A 16 -4.339 -3.886 3.196 1.00 0.00 C ATOM 247 CG PHE A 16 -4.115 -3.855 4.689 1.00 0.00 C ATOM 248 CD1 PHE A 16 -2.939 -4.327 5.251 1.00 0.00 C ATOM 249 CD2 PHE A 16 -5.091 -3.343 5.528 1.00 0.00 C ATOM 250 CE1 PHE A 16 -2.742 -4.291 6.618 1.00 0.00 C ATOM 251 CE2 PHE A 16 -4.900 -3.304 6.897 1.00 0.00 C ATOM 252 CZ PHE A 16 -3.724 -3.779 7.442 1.00 0.00 C ATOM 0 H PHE A 16 -4.958 -6.056 4.269 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.554 -5.255 1.546 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.683 -3.151 2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.363 -3.575 2.990 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.166 -4.728 4.612 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.013 -2.969 5.108 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.821 -4.663 7.041 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -5.670 -2.902 7.539 1.00 0.00 H new ATOM 0 HZ PHE A 16 -3.573 -3.750 8.511 1.00 0.00 H new ATOM 262 N VAL A 17 -2.107 -6.638 2.807 1.00 0.00 N ATOM 263 CA VAL A 17 -0.696 -7.000 2.670 1.00 0.00 C ATOM 264 C VAL A 17 0.196 -5.901 3.247 1.00 0.00 C ATOM 265 O VAL A 17 -0.129 -5.293 4.267 1.00 0.00 O ATOM 266 CB VAL A 17 -0.318 -7.294 1.188 1.00 0.00 C ATOM 267 CG1 VAL A 17 0.910 -8.194 1.103 1.00 0.00 C ATOM 268 CG2 VAL A 17 -1.482 -7.936 0.440 1.00 0.00 C ATOM 0 H VAL A 17 -2.670 -7.334 3.296 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.533 -7.917 3.236 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.085 -6.339 0.717 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.151 -8.383 0.057 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.755 -7.704 1.587 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.703 -9.140 1.604 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.189 -8.130 -0.592 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.751 -8.875 0.923 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.339 -7.262 0.453 1.00 0.00 H new ATOM 278 N TYR A 18 1.312 -5.669 2.599 1.00 0.00 N ATOM 279 CA TYR A 18 2.270 -4.662 3.033 1.00 0.00 C ATOM 280 C TYR A 18 3.241 -4.334 1.904 1.00 0.00 C ATOM 281 O TYR A 18 3.592 -5.202 1.109 1.00 0.00 O ATOM 282 CB TYR A 18 3.038 -5.155 4.273 1.00 0.00 C ATOM 283 CG TYR A 18 3.793 -6.454 4.060 1.00 0.00 C ATOM 284 CD1 TYR A 18 5.093 -6.457 3.564 1.00 0.00 C ATOM 285 CD2 TYR A 18 3.198 -7.679 4.338 1.00 0.00 C ATOM 286 CE1 TYR A 18 5.775 -7.640 3.352 1.00 0.00 C ATOM 287 CE2 TYR A 18 3.875 -8.866 4.132 1.00 0.00 C ATOM 288 CZ TYR A 18 5.162 -8.842 3.638 1.00 0.00 C ATOM 289 OH TYR A 18 5.834 -10.025 3.415 1.00 0.00 O ATOM 0 H TYR A 18 1.588 -6.170 1.754 1.00 0.00 H new ATOM 0 HA TYR A 18 1.726 -3.755 3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.744 -4.383 4.580 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.334 -5.287 5.094 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.578 -5.518 3.341 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.189 -7.704 4.722 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.783 -7.623 2.964 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.398 -9.808 4.357 1.00 0.00 H new ATOM 0 HH TYR A 18 5.262 -10.779 3.670 1.00 0.00 H new ATOM 299 N CYS A 19 3.668 -3.082 1.835 1.00 0.00 N ATOM 300 CA CYS A 19 4.611 -2.648 0.811 1.00 0.00 C ATOM 301 C CYS A 19 6.018 -3.126 1.131 1.00 0.00 C ATOM 302 O CYS A 19 6.278 -3.636 2.222 1.00 0.00 O ATOM 303 CB CYS A 19 4.621 -1.136 0.727 1.00 0.00 C ATOM 304 SG CYS A 19 3.209 -0.418 -0.171 1.00 0.00 S ATOM 0 H CYS A 19 3.376 -2.345 2.477 1.00 0.00 H new ATOM 0 HA CYS A 19 4.294 -3.077 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.637 -0.729 1.738 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.543 -0.818 0.241 1.00 0.00 H new ATOM 309 N CYS A 20 6.926 -2.946 0.182 1.00 0.00 N ATOM 310 CA CYS A 20 8.311 -3.339 0.373 1.00 0.00 C ATOM 311 C CYS A 20 8.938 -2.442 1.422 1.00 0.00 C ATOM 312 O CYS A 20 8.489 -1.311 1.607 1.00 0.00 O ATOM 313 CB CYS A 20 9.083 -3.235 -0.938 1.00 0.00 C ATOM 314 SG CYS A 20 8.245 -4.020 -2.360 1.00 0.00 S ATOM 0 H CYS A 20 6.726 -2.530 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 20 8.349 -4.376 0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.252 -2.182 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.063 -3.695 -0.808 1.00 0.00 H new ATOM 319 N PRO A 21 9.964 -2.923 2.136 1.00 0.00 N ATOM 320 CA PRO A 21 10.614 -2.136 3.173 1.00 0.00 C ATOM 321 C PRO A 21 11.042 -0.774 2.664 1.00 0.00 C ATOM 322 O PRO A 21 11.878 -0.653 1.769 1.00 0.00 O ATOM 323 CB PRO A 21 11.821 -2.970 3.566 1.00 0.00 C ATOM 324 CG PRO A 21 11.437 -4.369 3.221 1.00 0.00 C ATOM 325 CD PRO A 21 10.558 -4.262 2.002 1.00 0.00 C ATOM 0 HA PRO A 21 9.946 -1.933 4.010 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.713 -2.658 3.023 1.00 0.00 H new ATOM 0 HB3 PRO A 21 12.044 -2.870 4.628 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.318 -4.978 3.016 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.906 -4.844 4.046 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.133 -4.358 1.081 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.796 -5.041 1.985 1.00 0.00 H new ATOM 333 N GLY A 22 10.430 0.236 3.236 1.00 0.00 N ATOM 334 CA GLY A 22 10.706 1.600 2.847 1.00 0.00 C ATOM 335 C GLY A 22 9.495 2.279 2.238 1.00 0.00 C ATOM 336 O GLY A 22 9.380 3.500 2.284 1.00 0.00 O ATOM 0 H GLY A 22 9.734 0.139 3.976 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.037 2.165 3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.526 1.612 2.129 1.00 0.00 H new ATOM 340 N LEU A 23 8.593 1.488 1.660 1.00 0.00 N ATOM 341 CA LEU A 23 7.397 2.022 1.035 1.00 0.00 C ATOM 342 C LEU A 23 6.169 1.716 1.886 1.00 0.00 C ATOM 343 O LEU A 23 6.123 0.694 2.575 1.00 0.00 O ATOM 344 CB LEU A 23 7.232 1.410 -0.359 1.00 0.00 C ATOM 345 CG LEU A 23 8.456 1.522 -1.270 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.245 0.721 -2.544 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.748 2.979 -1.598 1.00 0.00 C ATOM 0 H LEU A 23 8.673 0.472 1.615 1.00 0.00 H new ATOM 0 HA LEU A 23 7.496 3.104 0.947 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.978 0.356 -0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.387 1.891 -0.852 1.00 0.00 H new ATOM 0 HG LEU A 23 9.316 1.111 -0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.125 0.812 -3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.086 -0.327 -2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.373 1.104 -3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.622 3.038 -2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.889 3.417 -2.106 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.943 3.527 -0.676 1.00 0.00 H new ATOM 359 N ILE A 24 5.174 2.592 1.832 1.00 0.00 N ATOM 360 CA ILE A 24 3.943 2.396 2.593 1.00 0.00 C ATOM 361 C ILE A 24 2.712 2.748 1.758 1.00 0.00 C ATOM 362 O ILE A 24 2.658 3.802 1.125 1.00 0.00 O ATOM 363 CB ILE A 24 3.922 3.230 3.896 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.285 4.693 3.611 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.863 2.631 4.933 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.198 5.592 4.825 1.00 0.00 C ATOM 0 H ILE A 24 5.193 3.444 1.271 1.00 0.00 H new ATOM 0 HA ILE A 24 3.915 1.339 2.856 1.00 0.00 H new ATOM 0 HB ILE A 24 2.910 3.205 4.301 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.298 4.735 3.211 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.621 5.078 2.837 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.833 3.232 5.842 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.551 1.612 5.162 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.879 2.619 4.539 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.469 6.610 4.544 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.180 5.582 5.213 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.883 5.233 5.593 1.00 0.00 H new ATOM 378 N CYS A 25 1.726 1.854 1.755 1.00 0.00 N ATOM 379 CA CYS A 25 0.493 2.080 0.995 1.00 0.00 C ATOM 380 C CYS A 25 -0.295 3.237 1.603 1.00 0.00 C ATOM 381 O CYS A 25 -0.425 3.332 2.826 1.00 0.00 O ATOM 382 CB CYS A 25 -0.365 0.807 0.953 1.00 0.00 C ATOM 383 SG CYS A 25 -1.954 0.992 0.068 1.00 0.00 S ATOM 0 H CYS A 25 1.753 0.971 2.266 1.00 0.00 H new ATOM 0 HA CYS A 25 0.762 2.339 -0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.210 0.012 0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.568 0.487 1.975 1.00 0.00 H new ATOM 388 N GLY A 26 -0.797 4.125 0.754 1.00 0.00 N ATOM 389 CA GLY A 26 -1.541 5.272 1.232 1.00 0.00 C ATOM 390 C GLY A 26 -2.792 5.552 0.416 1.00 0.00 C ATOM 391 O GLY A 26 -3.787 4.840 0.539 1.00 0.00 O ATOM 0 H GLY A 26 -0.701 4.070 -0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.822 5.108 2.272 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.896 6.151 1.211 1.00 0.00 H new ATOM 395 N PRO A 27 -2.775 6.607 -0.422 1.00 0.00 N ATOM 396 CA PRO A 27 -3.926 7.000 -1.255 1.00 0.00 C ATOM 397 C PRO A 27 -4.199 6.038 -2.413 1.00 0.00 C ATOM 398 O PRO A 27 -4.151 6.422 -3.582 1.00 0.00 O ATOM 399 CB PRO A 27 -3.526 8.381 -1.780 1.00 0.00 C ATOM 400 CG PRO A 27 -2.037 8.374 -1.774 1.00 0.00 C ATOM 401 CD PRO A 27 -1.627 7.515 -0.609 1.00 0.00 C ATOM 0 HA PRO A 27 -4.853 6.993 -0.681 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.917 8.551 -2.783 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.920 9.175 -1.146 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.646 7.974 -2.709 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.643 9.385 -1.670 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.711 6.964 -0.821 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.440 8.113 0.283 1.00 0.00 H new ATOM 409 N PHE A 28 -4.478 4.788 -2.060 1.00 0.00 N ATOM 410 CA PHE A 28 -4.763 3.717 -3.020 1.00 0.00 C ATOM 411 C PHE A 28 -3.526 3.399 -3.860 1.00 0.00 C ATOM 412 O PHE A 28 -3.607 2.692 -4.860 1.00 0.00 O ATOM 413 CB PHE A 28 -5.981 4.052 -3.918 1.00 0.00 C ATOM 414 CG PHE A 28 -7.300 4.063 -3.186 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.477 4.823 -2.040 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.363 3.308 -3.652 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.687 4.830 -1.375 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.577 3.311 -2.992 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.739 4.073 -1.851 1.00 0.00 C ATOM 0 H PHE A 28 -4.514 4.482 -1.088 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.025 2.827 -2.448 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.824 5.028 -4.376 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.033 3.324 -4.728 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.658 5.417 -1.663 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.242 2.709 -4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.810 5.427 -0.483 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.398 2.718 -3.368 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.686 4.077 -1.333 1.00 0.00 H new ATOM 429 N VAL A 29 -2.374 3.891 -3.402 1.00 0.00 N ATOM 430 CA VAL A 29 -1.090 3.653 -4.046 1.00 0.00 C ATOM 431 C VAL A 29 -0.031 3.704 -2.961 1.00 0.00 C ATOM 432 O VAL A 29 -0.246 4.326 -1.919 1.00 0.00 O ATOM 433 CB VAL A 29 -0.727 4.689 -5.150 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.651 4.565 -6.352 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.759 6.106 -4.597 1.00 0.00 C ATOM 0 H VAL A 29 -2.310 4.471 -2.565 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.145 2.687 -4.548 1.00 0.00 H new ATOM 0 HB VAL A 29 0.288 4.472 -5.483 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.371 5.302 -7.104 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.565 3.564 -6.775 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.680 4.739 -6.039 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.502 6.811 -5.388 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.759 6.328 -4.224 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.039 6.195 -3.783 1.00 0.00 H new ATOM 445 N CYS A 30 1.087 3.063 -3.184 1.00 0.00 N ATOM 446 CA CYS A 30 2.154 3.053 -2.204 1.00 0.00 C ATOM 447 C CYS A 30 3.079 4.249 -2.433 1.00 0.00 C ATOM 448 O CYS A 30 3.165 4.780 -3.542 1.00 0.00 O ATOM 449 CB CYS A 30 2.923 1.732 -2.299 1.00 0.00 C ATOM 450 SG CYS A 30 3.945 1.346 -0.850 1.00 0.00 S ATOM 0 H CYS A 30 1.287 2.539 -4.036 1.00 0.00 H new ATOM 0 HA CYS A 30 1.736 3.136 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.210 0.922 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.563 1.762 -3.181 1.00 0.00 H new ATOM 455 N VAL A 31 3.759 4.688 -1.393 1.00 0.00 N ATOM 456 CA VAL A 31 4.659 5.820 -1.513 1.00 0.00 C ATOM 457 C VAL A 31 5.944 5.544 -0.752 1.00 0.00 C ATOM 458 O VAL A 31 5.936 4.629 0.094 1.00 0.00 O ATOM 459 CB VAL A 31 4.028 7.134 -0.987 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.820 7.535 -1.822 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.640 7.002 0.480 1.00 0.00 C ATOM 462 OXT VAL A 31 6.953 6.233 -1.026 1.00 0.00 O ATOM 0 H VAL A 31 3.707 4.281 -0.459 1.00 0.00 H new ATOM 0 HA VAL A 31 4.868 5.951 -2.575 1.00 0.00 H new ATOM 0 HB VAL A 31 4.778 7.920 -1.075 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.398 8.460 -1.430 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.127 7.686 -2.857 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.069 6.746 -1.778 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.200 7.937 0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.915 6.196 0.594 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.527 6.778 1.072 1.00 0.00 H new TER 472 VAL A 31