USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 241 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 ARG N :NH3+ -114:sc= 0.123 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.506 K(o=-0.51,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.192 7.076 -4.883 1.00 0.00 N ATOM 2 CA ARG A 1 -12.999 5.915 -4.048 1.00 0.00 C ATOM 3 C ARG A 1 -12.376 6.297 -2.753 1.00 0.00 C ATOM 4 O ARG A 1 -11.832 7.391 -2.616 1.00 0.00 O ATOM 5 CB ARG A 1 -12.136 4.875 -4.719 1.00 0.00 C ATOM 6 CG ARG A 1 -12.727 4.236 -5.947 1.00 0.00 C ATOM 7 CD ARG A 1 -11.837 3.101 -6.392 1.00 0.00 C ATOM 8 NE ARG A 1 -11.716 2.093 -5.333 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.637 1.349 -5.081 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.567 1.410 -5.877 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.637 0.543 -4.031 1.00 0.00 N ATOM 0 H1 ARG A 1 -14.210 7.245 -5.012 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.758 7.905 -4.430 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.747 6.915 -5.809 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.986 5.487 -3.873 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.187 5.337 -4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.913 4.092 -3.995 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -13.729 3.866 -5.732 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -12.823 4.973 -6.745 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -12.246 2.643 -7.292 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -10.850 3.485 -6.650 1.00 0.00 H new ATOM 0 HE ARG A 1 -12.530 1.948 -4.735 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.569 2.030 -6.687 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.748 0.837 -5.675 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.456 0.495 -3.425 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.818 -0.030 -3.828 1.00 0.00 H new ATOM 25 N ASP A 2 -12.458 5.404 -1.819 1.00 0.00 N ATOM 26 CA ASP A 2 -11.923 5.605 -0.507 1.00 0.00 C ATOM 27 C ASP A 2 -10.512 5.082 -0.464 1.00 0.00 C ATOM 28 O ASP A 2 -10.299 3.866 -0.498 1.00 0.00 O ATOM 29 CB ASP A 2 -12.754 4.863 0.548 1.00 0.00 C ATOM 30 CG ASP A 2 -14.194 5.300 0.642 1.00 0.00 C ATOM 31 OD1 ASP A 2 -14.494 6.293 1.352 1.00 0.00 O ATOM 32 OD2 ASP A 2 -15.068 4.639 0.047 1.00 0.00 O ATOM 0 H ASP A 2 -12.907 4.497 -1.948 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.947 6.672 -0.287 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.727 3.796 0.327 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.284 4.999 1.522 1.00 0.00 H new ATOM 37 N CYS A 3 -9.564 5.965 -0.439 1.00 0.00 N ATOM 38 CA CYS A 3 -8.181 5.571 -0.346 1.00 0.00 C ATOM 39 C CYS A 3 -7.609 6.037 0.975 1.00 0.00 C ATOM 40 O CYS A 3 -8.271 6.777 1.718 1.00 0.00 O ATOM 41 CB CYS A 3 -7.369 6.110 -1.522 1.00 0.00 C ATOM 42 SG CYS A 3 -7.380 7.928 -1.698 1.00 0.00 S ATOM 0 H CYS A 3 -9.717 6.972 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.123 4.483 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.337 5.777 -1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.753 5.669 -2.442 1.00 0.00 H new ATOM 47 N GLN A 4 -6.413 5.611 1.287 1.00 0.00 N ATOM 48 CA GLN A 4 -5.802 5.954 2.548 1.00 0.00 C ATOM 49 C GLN A 4 -4.530 6.722 2.313 1.00 0.00 C ATOM 50 O GLN A 4 -3.979 6.707 1.203 1.00 0.00 O ATOM 51 CB GLN A 4 -5.533 4.684 3.356 1.00 0.00 C ATOM 52 CG GLN A 4 -4.392 3.829 2.848 1.00 0.00 C ATOM 53 CD GLN A 4 -4.245 2.530 3.598 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.568 2.420 4.778 1.00 0.00 O ATOM 55 NE2 GLN A 4 -3.731 1.553 2.932 1.00 0.00 N ATOM 0 H GLN A 4 -5.839 5.023 0.683 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.481 6.588 3.118 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.324 4.966 4.388 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.441 4.081 3.368 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.549 3.615 1.791 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.462 4.393 2.924 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -3.475 1.682 1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.580 0.651 3.384 1.00 0.00 H new ATOM 64 N GLU A 5 -4.067 7.375 3.338 1.00 0.00 N ATOM 65 CA GLU A 5 -2.855 8.142 3.276 1.00 0.00 C ATOM 66 C GLU A 5 -1.640 7.235 3.124 1.00 0.00 C ATOM 67 O GLU A 5 -1.751 6.002 3.180 1.00 0.00 O ATOM 68 CB GLU A 5 -2.736 9.038 4.488 1.00 0.00 C ATOM 69 CG GLU A 5 -3.763 10.151 4.522 1.00 0.00 C ATOM 70 CD GLU A 5 -3.583 11.069 5.701 1.00 0.00 C ATOM 71 OE1 GLU A 5 -4.163 10.810 6.765 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.846 12.076 5.582 1.00 0.00 O ATOM 0 H GLU A 5 -4.524 7.391 4.250 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.893 8.779 2.392 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.839 8.433 5.389 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.738 9.475 4.510 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.696 10.731 3.601 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.762 9.717 4.553 1.00 0.00 H new ATOM 79 N LYS A 6 -0.494 7.824 2.948 1.00 0.00 N ATOM 80 CA LYS A 6 0.674 7.056 2.629 1.00 0.00 C ATOM 81 C LYS A 6 1.224 6.262 3.807 1.00 0.00 C ATOM 82 O LYS A 6 1.440 5.064 3.699 1.00 0.00 O ATOM 83 CB LYS A 6 1.734 7.919 1.929 1.00 0.00 C ATOM 84 CG LYS A 6 2.499 8.898 2.777 1.00 0.00 C ATOM 85 CD LYS A 6 2.791 10.149 1.981 1.00 0.00 C ATOM 86 CE LYS A 6 3.833 11.028 2.577 1.00 0.00 C ATOM 87 NZ LYS A 6 3.966 12.291 1.838 1.00 0.00 N ATOM 0 H LYS A 6 -0.343 8.830 3.019 1.00 0.00 H new ATOM 0 HA LYS A 6 0.361 6.294 1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.453 7.251 1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.242 8.476 1.132 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.923 9.149 3.667 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.431 8.447 3.117 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.106 9.861 0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.869 10.720 1.874 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.580 11.239 3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.790 10.506 2.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.701 12.877 2.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.232 12.090 0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.059 12.800 1.855 1.00 0.00 H new ATOM 101 N TRP A 7 1.334 6.887 4.944 1.00 0.00 N ATOM 102 CA TRP A 7 1.970 6.265 6.108 1.00 0.00 C ATOM 103 C TRP A 7 1.016 5.316 6.843 1.00 0.00 C ATOM 104 O TRP A 7 1.228 4.979 8.009 1.00 0.00 O ATOM 105 CB TRP A 7 2.468 7.346 7.061 1.00 0.00 C ATOM 106 CG TRP A 7 3.391 8.340 6.425 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.073 9.597 6.010 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.775 8.159 6.098 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.172 10.209 5.489 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.226 9.356 5.529 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.673 7.112 6.243 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.535 9.536 5.106 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.970 7.286 5.818 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.392 8.490 5.258 1.00 0.00 C ATOM 0 H TRP A 7 0.994 7.835 5.107 1.00 0.00 H new ATOM 0 HA TRP A 7 2.812 5.672 5.751 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.609 7.875 7.474 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.982 6.871 7.897 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.092 10.043 6.083 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.199 11.161 5.125 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.360 6.176 6.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.861 10.470 4.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.674 6.474 5.920 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.418 8.595 4.939 1.00 0.00 H new ATOM 125 N GLU A 8 -0.002 4.874 6.150 1.00 0.00 N ATOM 126 CA GLU A 8 -0.997 3.990 6.702 1.00 0.00 C ATOM 127 C GLU A 8 -0.536 2.538 6.600 1.00 0.00 C ATOM 128 O GLU A 8 0.625 2.277 6.362 1.00 0.00 O ATOM 129 CB GLU A 8 -2.315 4.194 5.991 1.00 0.00 C ATOM 130 CG GLU A 8 -2.924 5.561 6.203 1.00 0.00 C ATOM 131 CD GLU A 8 -3.221 5.841 7.645 1.00 0.00 C ATOM 132 OE1 GLU A 8 -4.165 5.246 8.192 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.550 6.702 8.248 1.00 0.00 O ATOM 0 H GLU A 8 -0.165 5.121 5.174 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.135 4.222 7.758 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.168 4.035 4.923 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.021 3.437 6.332 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.243 6.322 5.822 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.844 5.639 5.624 1.00 0.00 H new ATOM 140 N TYR A 9 -1.460 1.607 6.748 1.00 0.00 N ATOM 141 CA TYR A 9 -1.148 0.182 6.691 1.00 0.00 C ATOM 142 C TYR A 9 -0.648 -0.250 5.313 1.00 0.00 C ATOM 143 O TYR A 9 0.099 -1.221 5.212 1.00 0.00 O ATOM 144 CB TYR A 9 -2.364 -0.668 7.085 1.00 0.00 C ATOM 145 CG TYR A 9 -2.800 -0.510 8.525 1.00 0.00 C ATOM 146 CD1 TYR A 9 -2.274 -1.319 9.522 1.00 0.00 C ATOM 147 CD2 TYR A 9 -3.737 0.445 8.888 1.00 0.00 C ATOM 148 CE1 TYR A 9 -2.670 -1.181 10.835 1.00 0.00 C ATOM 149 CE2 TYR A 9 -4.137 0.590 10.195 1.00 0.00 C ATOM 150 CZ TYR A 9 -3.604 -0.222 11.165 1.00 0.00 C ATOM 151 OH TYR A 9 -4.007 -0.077 12.467 1.00 0.00 O ATOM 0 H TYR A 9 -2.446 1.811 6.911 1.00 0.00 H new ATOM 0 HA TYR A 9 -0.344 0.017 7.409 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.199 -0.408 6.435 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.133 -1.717 6.902 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.542 -2.070 9.265 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.161 1.087 8.130 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.252 -1.819 11.599 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.868 1.340 10.458 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.668 0.644 12.526 1.00 0.00 H new ATOM 161 N CYS A 10 -1.056 0.481 4.269 1.00 0.00 N ATOM 162 CA CYS A 10 -0.722 0.160 2.868 1.00 0.00 C ATOM 163 C CYS A 10 -1.430 -1.126 2.415 1.00 0.00 C ATOM 164 O CYS A 10 -2.394 -1.071 1.646 1.00 0.00 O ATOM 165 CB CYS A 10 0.809 0.115 2.615 1.00 0.00 C ATOM 166 SG CYS A 10 1.269 -0.502 0.937 1.00 0.00 S ATOM 0 H CYS A 10 -1.631 1.318 4.368 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.098 0.975 2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.220 1.116 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.273 -0.523 3.367 1.00 0.00 H new ATOM 171 N ILE A 11 -0.988 -2.254 2.930 1.00 0.00 N ATOM 172 CA ILE A 11 -1.580 -3.533 2.666 1.00 0.00 C ATOM 173 C ILE A 11 -1.618 -4.288 3.974 1.00 0.00 C ATOM 174 O ILE A 11 -0.758 -4.088 4.838 1.00 0.00 O ATOM 175 CB ILE A 11 -0.821 -4.380 1.584 1.00 0.00 C ATOM 176 CG1 ILE A 11 0.644 -4.628 1.976 1.00 0.00 C ATOM 177 CG2 ILE A 11 -0.913 -3.730 0.207 1.00 0.00 C ATOM 178 CD1 ILE A 11 1.386 -5.548 1.026 1.00 0.00 C ATOM 0 H ILE A 11 -0.186 -2.300 3.559 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.575 -3.365 2.254 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.315 -5.350 1.534 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.165 -3.672 2.021 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.675 -5.055 2.978 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.378 -4.341 -0.520 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.959 -3.649 -0.088 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.468 -2.736 0.244 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.413 -5.674 1.369 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.891 -6.519 0.998 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.389 -5.113 0.026 1.00 0.00 H new ATOM 190 N VAL A 12 -2.599 -5.109 4.143 1.00 0.00 N ATOM 191 CA VAL A 12 -2.770 -5.849 5.366 1.00 0.00 C ATOM 192 C VAL A 12 -3.530 -7.134 5.023 1.00 0.00 C ATOM 193 O VAL A 12 -4.327 -7.125 4.072 1.00 0.00 O ATOM 194 CB VAL A 12 -3.549 -4.968 6.423 1.00 0.00 C ATOM 195 CG1 VAL A 12 -4.942 -4.587 5.947 1.00 0.00 C ATOM 196 CG2 VAL A 12 -3.601 -5.612 7.799 1.00 0.00 C ATOM 0 H VAL A 12 -3.313 -5.293 3.438 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.810 -6.105 5.813 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.972 -4.048 6.519 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.434 -3.983 6.709 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.867 -4.014 5.023 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.525 -5.490 5.768 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.147 -4.964 8.484 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.106 -6.576 7.731 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.587 -5.759 8.170 1.00 0.00 H new ATOM 206 N PRO A 13 -3.225 -8.281 5.678 1.00 0.00 N ATOM 207 CA PRO A 13 -3.953 -9.556 5.460 1.00 0.00 C ATOM 208 C PRO A 13 -5.428 -9.513 5.930 1.00 0.00 C ATOM 209 O PRO A 13 -5.837 -10.231 6.845 1.00 0.00 O ATOM 210 CB PRO A 13 -3.147 -10.584 6.270 1.00 0.00 C ATOM 211 CG PRO A 13 -2.394 -9.782 7.271 1.00 0.00 C ATOM 212 CD PRO A 13 -2.098 -8.462 6.620 1.00 0.00 C ATOM 0 HA PRO A 13 -4.021 -9.793 4.398 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.804 -11.306 6.756 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.471 -11.149 5.628 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.981 -9.644 8.179 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.473 -10.288 7.560 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.053 -7.655 7.351 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.140 -8.476 6.101 1.00 0.00 H new ATOM 220 N ILE A 14 -6.181 -8.634 5.317 1.00 0.00 N ATOM 221 CA ILE A 14 -7.596 -8.469 5.523 1.00 0.00 C ATOM 222 C ILE A 14 -8.190 -8.277 4.145 1.00 0.00 C ATOM 223 O ILE A 14 -7.728 -7.404 3.401 1.00 0.00 O ATOM 224 CB ILE A 14 -7.915 -7.192 6.382 1.00 0.00 C ATOM 225 CG1 ILE A 14 -7.291 -7.293 7.787 1.00 0.00 C ATOM 226 CG2 ILE A 14 -9.426 -6.952 6.477 1.00 0.00 C ATOM 227 CD1 ILE A 14 -7.507 -6.068 8.658 1.00 0.00 C ATOM 0 H ILE A 14 -5.804 -7.983 4.628 1.00 0.00 H new ATOM 0 HA ILE A 14 -8.001 -9.331 6.053 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.467 -6.337 5.875 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.708 -8.163 8.295 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.220 -7.467 7.684 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.616 -6.062 7.077 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.835 -6.809 5.477 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.903 -7.814 6.945 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.036 -6.224 9.628 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.065 -5.196 8.176 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.576 -5.903 8.796 1.00 0.00 H new ATOM 239 N LEU A 15 -9.123 -9.107 3.758 1.00 0.00 N ATOM 240 CA LEU A 15 -9.752 -8.920 2.472 1.00 0.00 C ATOM 241 C LEU A 15 -10.721 -7.756 2.540 1.00 0.00 C ATOM 242 O LEU A 15 -11.441 -7.580 3.547 1.00 0.00 O ATOM 243 CB LEU A 15 -10.423 -10.198 1.885 1.00 0.00 C ATOM 244 CG LEU A 15 -11.613 -10.837 2.630 1.00 0.00 C ATOM 245 CD1 LEU A 15 -12.300 -11.845 1.723 1.00 0.00 C ATOM 246 CD2 LEU A 15 -11.161 -11.544 3.894 1.00 0.00 C ATOM 0 H LEU A 15 -9.460 -9.903 4.299 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.953 -8.691 1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -10.759 -9.957 0.876 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -9.649 -10.960 1.790 1.00 0.00 H new ATOM 0 HG LEU A 15 -12.302 -10.039 2.905 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -13.141 -12.296 2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.662 -11.341 0.827 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -11.590 -12.622 1.440 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -12.024 -11.983 4.394 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.452 -12.331 3.637 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -10.681 -10.827 4.560 1.00 0.00 H new ATOM 258 N GLY A 16 -10.706 -6.950 1.506 1.00 0.00 N ATOM 259 CA GLY A 16 -11.514 -5.768 1.470 1.00 0.00 C ATOM 260 C GLY A 16 -10.839 -4.625 2.189 1.00 0.00 C ATOM 261 O GLY A 16 -11.505 -3.764 2.764 1.00 0.00 O ATOM 0 H GLY A 16 -10.135 -7.098 0.674 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -11.707 -5.487 0.435 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.481 -5.971 1.930 1.00 0.00 H new ATOM 265 N PHE A 17 -9.517 -4.602 2.156 1.00 0.00 N ATOM 266 CA PHE A 17 -8.763 -3.559 2.838 1.00 0.00 C ATOM 267 C PHE A 17 -8.680 -2.307 1.973 1.00 0.00 C ATOM 268 O PHE A 17 -9.100 -2.315 0.809 1.00 0.00 O ATOM 269 CB PHE A 17 -7.346 -4.041 3.252 1.00 0.00 C ATOM 270 CG PHE A 17 -6.370 -4.300 2.119 1.00 0.00 C ATOM 271 CD1 PHE A 17 -6.336 -5.515 1.471 1.00 0.00 C ATOM 272 CD2 PHE A 17 -5.479 -3.318 1.722 1.00 0.00 C ATOM 273 CE1 PHE A 17 -5.436 -5.747 0.451 1.00 0.00 C ATOM 274 CE2 PHE A 17 -4.582 -3.542 0.707 1.00 0.00 C ATOM 275 CZ PHE A 17 -4.560 -4.759 0.068 1.00 0.00 C ATOM 0 H PHE A 17 -8.944 -5.290 1.667 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.299 -3.315 3.755 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -6.910 -3.294 3.916 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -7.451 -4.959 3.830 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.022 -6.296 1.765 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -5.490 -2.359 2.219 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.420 -6.705 -0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.895 -2.763 0.411 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.857 -4.938 -0.732 1.00 0.00 H new ATOM 285 N VAL A 18 -8.131 -1.262 2.517 1.00 0.00 N ATOM 286 CA VAL A 18 -8.005 -0.018 1.808 1.00 0.00 C ATOM 287 C VAL A 18 -6.559 0.121 1.367 1.00 0.00 C ATOM 288 O VAL A 18 -5.652 -0.284 2.089 1.00 0.00 O ATOM 289 CB VAL A 18 -8.388 1.191 2.725 1.00 0.00 C ATOM 290 CG1 VAL A 18 -8.342 2.507 1.966 1.00 0.00 C ATOM 291 CG2 VAL A 18 -9.760 0.992 3.346 1.00 0.00 C ATOM 0 H VAL A 18 -7.757 -1.245 3.466 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.679 -0.017 0.951 1.00 0.00 H new ATOM 0 HB VAL A 18 -7.647 1.235 3.523 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.614 3.323 2.636 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.335 2.672 1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -9.045 2.472 1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -10.001 1.847 3.978 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -10.507 0.902 2.557 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.758 0.084 3.949 1.00 0.00 H new ATOM 301 N TYR A 19 -6.349 0.628 0.180 1.00 0.00 N ATOM 302 CA TYR A 19 -5.023 0.824 -0.338 1.00 0.00 C ATOM 303 C TYR A 19 -4.724 2.321 -0.335 1.00 0.00 C ATOM 304 O TYR A 19 -5.646 3.147 -0.225 1.00 0.00 O ATOM 305 CB TYR A 19 -4.895 0.214 -1.754 1.00 0.00 C ATOM 306 CG TYR A 19 -3.480 0.216 -2.322 1.00 0.00 C ATOM 307 CD1 TYR A 19 -2.520 -0.670 -1.844 1.00 0.00 C ATOM 308 CD2 TYR A 19 -3.104 1.111 -3.315 1.00 0.00 C ATOM 309 CE1 TYR A 19 -1.232 -0.667 -2.344 1.00 0.00 C ATOM 310 CE2 TYR A 19 -1.820 1.122 -3.817 1.00 0.00 C ATOM 311 CZ TYR A 19 -0.887 0.232 -3.330 1.00 0.00 C ATOM 312 OH TYR A 19 0.396 0.245 -3.831 1.00 0.00 O ATOM 0 H TYR A 19 -7.094 0.916 -0.454 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.292 0.314 0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.260 -0.813 -1.727 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.545 0.766 -2.433 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.786 -1.373 -1.068 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.830 1.811 -3.701 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.500 -1.365 -1.965 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.546 1.826 -4.589 1.00 0.00 H new ATOM 0 HH TYR A 19 0.471 0.938 -4.520 1.00 0.00 H new ATOM 322 N CYS A 20 -3.464 2.670 -0.417 1.00 0.00 N ATOM 323 CA CYS A 20 -3.047 4.058 -0.368 1.00 0.00 C ATOM 324 C CYS A 20 -3.551 4.821 -1.591 1.00 0.00 C ATOM 325 O CYS A 20 -3.801 4.234 -2.654 1.00 0.00 O ATOM 326 CB CYS A 20 -1.524 4.151 -0.313 1.00 0.00 C ATOM 327 SG CYS A 20 -0.744 3.166 1.006 1.00 0.00 S ATOM 0 H CYS A 20 -2.697 2.005 -0.519 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.474 4.504 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.120 3.831 -1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.243 5.196 -0.181 1.00 0.00 H new ATOM 332 N CYS A 21 -3.753 6.097 -1.411 1.00 0.00 N ATOM 333 CA CYS A 21 -4.126 6.996 -2.476 1.00 0.00 C ATOM 334 C CYS A 21 -3.044 7.014 -3.579 1.00 0.00 C ATOM 335 O CYS A 21 -1.880 6.694 -3.327 1.00 0.00 O ATOM 336 CB CYS A 21 -4.350 8.409 -1.904 1.00 0.00 C ATOM 337 SG CYS A 21 -5.722 8.549 -0.694 1.00 0.00 S ATOM 0 H CYS A 21 -3.662 6.553 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.055 6.647 -2.928 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.429 8.741 -1.425 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.544 9.092 -2.731 1.00 0.00 H new ATOM 342 N PRO A 22 -3.426 7.351 -4.808 1.00 0.00 N ATOM 343 CA PRO A 22 -2.501 7.410 -5.938 1.00 0.00 C ATOM 344 C PRO A 22 -1.448 8.510 -5.763 1.00 0.00 C ATOM 345 O PRO A 22 -1.675 9.506 -5.063 1.00 0.00 O ATOM 346 CB PRO A 22 -3.406 7.717 -7.129 1.00 0.00 C ATOM 347 CG PRO A 22 -4.614 8.346 -6.533 1.00 0.00 C ATOM 348 CD PRO A 22 -4.788 7.706 -5.196 1.00 0.00 C ATOM 0 HA PRO A 22 -1.934 6.486 -6.051 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.917 8.389 -7.835 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.661 6.810 -7.677 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.486 9.424 -6.437 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.490 8.184 -7.161 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.244 8.390 -4.480 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.431 6.828 -5.252 1.00 0.00 H new ATOM 356 N GLY A 23 -0.308 8.307 -6.372 1.00 0.00 N ATOM 357 CA GLY A 23 0.787 9.241 -6.280 1.00 0.00 C ATOM 358 C GLY A 23 1.818 8.760 -5.291 1.00 0.00 C ATOM 359 O GLY A 23 2.939 9.283 -5.223 1.00 0.00 O ATOM 0 H GLY A 23 -0.111 7.488 -6.947 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.247 9.367 -7.260 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.413 10.219 -5.976 1.00 0.00 H new ATOM 363 N LEU A 24 1.452 7.743 -4.551 1.00 0.00 N ATOM 364 CA LEU A 24 2.285 7.211 -3.504 1.00 0.00 C ATOM 365 C LEU A 24 2.809 5.868 -3.913 1.00 0.00 C ATOM 366 O LEU A 24 2.218 5.186 -4.745 1.00 0.00 O ATOM 367 CB LEU A 24 1.467 7.028 -2.241 1.00 0.00 C ATOM 368 CG LEU A 24 0.593 8.210 -1.843 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.377 7.785 -0.779 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.444 9.389 -1.378 1.00 0.00 C ATOM 0 H LEU A 24 0.561 7.258 -4.660 1.00 0.00 H new ATOM 0 HA LEU A 24 3.107 7.904 -3.325 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.828 6.154 -2.367 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.147 6.809 -1.418 1.00 0.00 H new ATOM 0 HG LEU A 24 0.030 8.543 -2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.001 8.633 -0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.007 6.982 -1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.172 7.431 0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.795 10.219 -1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.040 9.090 -0.516 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.106 9.701 -2.186 1.00 0.00 H new ATOM 382 N ILE A 25 3.885 5.489 -3.329 1.00 0.00 N ATOM 383 CA ILE A 25 4.479 4.211 -3.572 1.00 0.00 C ATOM 384 C ILE A 25 4.673 3.510 -2.254 1.00 0.00 C ATOM 385 O ILE A 25 4.968 4.160 -1.246 1.00 0.00 O ATOM 386 CB ILE A 25 5.842 4.286 -4.335 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.887 5.205 -3.630 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.635 4.691 -5.793 1.00 0.00 C ATOM 389 CD1 ILE A 25 6.662 6.706 -3.747 1.00 0.00 C ATOM 0 H ILE A 25 4.393 6.062 -2.655 1.00 0.00 H new ATOM 0 HA ILE A 25 3.799 3.658 -4.220 1.00 0.00 H new ATOM 0 HB ILE A 25 6.263 3.281 -4.317 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.910 4.945 -2.572 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.872 4.975 -4.036 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.600 4.735 -6.299 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.999 3.957 -6.288 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.159 5.670 -5.834 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.454 7.235 -3.216 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.674 6.995 -4.798 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.697 6.964 -3.311 1.00 0.00 H new ATOM 401 N CYS A 26 4.473 2.226 -2.235 1.00 0.00 N ATOM 402 CA CYS A 26 4.627 1.464 -1.025 1.00 0.00 C ATOM 403 C CYS A 26 5.993 0.821 -1.055 1.00 0.00 C ATOM 404 O CYS A 26 6.217 -0.168 -1.760 1.00 0.00 O ATOM 405 CB CYS A 26 3.506 0.423 -0.891 1.00 0.00 C ATOM 406 SG CYS A 26 3.287 -0.273 0.792 1.00 0.00 S ATOM 0 H CYS A 26 4.200 1.677 -3.050 1.00 0.00 H new ATOM 0 HA CYS A 26 4.551 2.112 -0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.567 0.881 -1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.707 -0.395 -1.582 1.00 0.00 H new ATOM 411 N GLY A 27 6.919 1.434 -0.360 1.00 0.00 N ATOM 412 CA GLY A 27 8.282 0.977 -0.368 1.00 0.00 C ATOM 413 C GLY A 27 8.523 -0.110 0.641 1.00 0.00 C ATOM 414 O GLY A 27 8.471 -1.294 0.294 1.00 0.00 O ATOM 0 H GLY A 27 6.750 2.255 0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.534 0.609 -1.363 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.946 1.816 -0.161 1.00 0.00 H new ATOM 418 N PRO A 28 8.818 0.250 1.894 1.00 0.00 N ATOM 419 CA PRO A 28 9.046 -0.726 2.941 1.00 0.00 C ATOM 420 C PRO A 28 7.752 -1.450 3.379 1.00 0.00 C ATOM 421 O PRO A 28 7.388 -2.496 2.820 1.00 0.00 O ATOM 422 CB PRO A 28 9.671 0.083 4.087 1.00 0.00 C ATOM 423 CG PRO A 28 9.272 1.507 3.835 1.00 0.00 C ATOM 424 CD PRO A 28 9.001 1.640 2.365 1.00 0.00 C ATOM 0 HA PRO A 28 9.694 -1.534 2.602 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.307 -0.261 5.055 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.756 -0.025 4.098 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.386 1.766 4.414 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.065 2.189 4.143 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.112 2.242 2.178 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.830 2.127 1.851 1.00 0.00 H new ATOM 432 N PHE A 29 7.042 -0.894 4.334 1.00 0.00 N ATOM 433 CA PHE A 29 5.813 -1.502 4.802 1.00 0.00 C ATOM 434 C PHE A 29 4.652 -0.563 4.592 1.00 0.00 C ATOM 435 O PHE A 29 3.491 -0.983 4.621 1.00 0.00 O ATOM 436 CB PHE A 29 5.914 -1.890 6.291 1.00 0.00 C ATOM 437 CG PHE A 29 7.030 -2.849 6.597 1.00 0.00 C ATOM 438 CD1 PHE A 29 6.833 -4.205 6.485 1.00 0.00 C ATOM 439 CD2 PHE A 29 8.276 -2.389 6.984 1.00 0.00 C ATOM 440 CE1 PHE A 29 7.854 -5.093 6.755 1.00 0.00 C ATOM 441 CE2 PHE A 29 9.299 -3.270 7.252 1.00 0.00 C ATOM 442 CZ PHE A 29 9.088 -4.623 7.137 1.00 0.00 C ATOM 0 H PHE A 29 7.292 -0.023 4.803 1.00 0.00 H new ATOM 0 HA PHE A 29 5.648 -2.411 4.223 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.053 -0.986 6.883 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.970 -2.335 6.605 1.00 0.00 H new ATOM 0 HD1 PHE A 29 5.867 -4.580 6.182 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.448 -1.327 7.077 1.00 0.00 H new ATOM 0 HE1 PHE A 29 7.684 -6.156 6.666 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.267 -2.898 7.553 1.00 0.00 H new ATOM 0 HZ PHE A 29 9.890 -5.316 7.346 1.00 0.00 H new ATOM 452 N VAL A 30 4.965 0.696 4.380 1.00 0.00 N ATOM 453 CA VAL A 30 3.965 1.717 4.185 1.00 0.00 C ATOM 454 C VAL A 30 4.230 2.463 2.882 1.00 0.00 C ATOM 455 O VAL A 30 5.259 2.232 2.210 1.00 0.00 O ATOM 456 CB VAL A 30 3.945 2.739 5.369 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.682 2.046 6.700 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.238 3.550 5.432 1.00 0.00 C ATOM 0 H VAL A 30 5.924 1.040 4.338 1.00 0.00 H new ATOM 0 HA VAL A 30 2.994 1.223 4.142 1.00 0.00 H new ATOM 0 HB VAL A 30 3.123 3.430 5.180 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.675 2.786 7.500 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.716 1.542 6.663 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.466 1.313 6.890 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.188 4.250 6.266 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.083 2.877 5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.366 4.103 4.502 1.00 0.00 H new ATOM 468 N CYS A 31 3.331 3.336 2.540 1.00 0.00 N ATOM 469 CA CYS A 31 3.442 4.151 1.372 1.00 0.00 C ATOM 470 C CYS A 31 4.108 5.465 1.742 1.00 0.00 C ATOM 471 O CYS A 31 4.228 5.811 2.918 1.00 0.00 O ATOM 472 CB CYS A 31 2.049 4.391 0.777 1.00 0.00 C ATOM 473 SG CYS A 31 1.148 2.874 0.307 1.00 0.00 S ATOM 0 H CYS A 31 2.481 3.504 3.079 1.00 0.00 H new ATOM 0 HA CYS A 31 4.052 3.648 0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.450 4.943 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.149 5.025 -0.104 1.00 0.00 H new ATOM 478 N VAL A 32 4.539 6.177 0.757 1.00 0.00 N ATOM 479 CA VAL A 32 5.186 7.451 0.914 1.00 0.00 C ATOM 480 C VAL A 32 5.242 8.107 -0.445 1.00 0.00 C ATOM 481 O VAL A 32 4.643 7.561 -1.393 1.00 0.00 O ATOM 482 CB VAL A 32 6.616 7.328 1.510 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.520 6.457 0.641 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.225 8.707 1.713 1.00 0.00 C ATOM 0 H VAL A 32 4.451 5.885 -0.216 1.00 0.00 H new ATOM 0 HA VAL A 32 4.613 8.051 1.621 1.00 0.00 H new ATOM 0 HB VAL A 32 6.530 6.837 2.479 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.510 6.397 1.092 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.095 5.456 0.563 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.601 6.896 -0.354 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.226 8.605 2.131 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.283 9.224 0.755 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.603 9.282 2.399 1.00 0.00 H new TER 494 VAL A 32