USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 CYS SG : rot 21:sc= -0.313! USER MOD Set 1.2: A 29 CYS SG : rot -19:sc= -0.456! USER MOD Set 2.1: A 4 CYS SG : rot -76:sc= -2.26! USER MOD Set 2.2: A 19 CYS SG : rot 26:sc= -5.39! USER MOD Set 3.1: A 2 CYS SG : rot -12:sc= -1.04! USER MOD Set 3.2: A 30 CYS SG : rot -19:sc= -3.27! USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.272 K(o=-0.27,f=-1) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -1.042 -3.796 0.042 1.00 0.00 N ATOM 14 CA CYS A 2 -0.375 -4.409 -1.114 1.00 0.00 C ATOM 15 C CYS A 2 -1.386 -5.109 -1.999 1.00 0.00 C ATOM 16 O CYS A 2 -2.320 -5.748 -1.517 1.00 0.00 O ATOM 17 CB CYS A 2 0.680 -5.415 -0.633 1.00 0.00 C ATOM 18 SG CYS A 2 2.221 -4.530 -0.279 1.00 0.00 S ATOM 0 HA CYS A 2 0.112 -3.624 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.328 -5.931 0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.849 -6.176 -1.395 1.00 0.00 H new ATOM 0 HG CYS A 2 2.150 -3.325 -0.761 1.00 0.00 H new ATOM 24 N TYR A 3 -1.176 -4.986 -3.299 1.00 0.00 N ATOM 25 CA TYR A 3 -2.048 -5.612 -4.272 1.00 0.00 C ATOM 26 C TYR A 3 -1.497 -6.972 -4.635 1.00 0.00 C ATOM 27 O TYR A 3 -0.601 -7.489 -3.975 1.00 0.00 O ATOM 28 CB TYR A 3 -2.161 -4.748 -5.529 1.00 0.00 C ATOM 29 CG TYR A 3 -2.764 -3.412 -5.166 1.00 0.00 C ATOM 30 CD1 TYR A 3 -1.938 -2.366 -4.741 1.00 0.00 C ATOM 31 CD2 TYR A 3 -4.149 -3.218 -5.256 1.00 0.00 C ATOM 32 CE1 TYR A 3 -2.493 -1.128 -4.405 1.00 0.00 C ATOM 33 CE2 TYR A 3 -4.705 -1.978 -4.920 1.00 0.00 C ATOM 34 CZ TYR A 3 -3.875 -0.932 -4.494 1.00 0.00 C ATOM 35 OH TYR A 3 -4.422 0.291 -4.164 1.00 0.00 O ATOM 0 H TYR A 3 -0.405 -4.455 -3.704 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.042 -5.720 -3.837 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.177 -4.606 -5.976 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.780 -5.249 -6.274 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.871 -2.515 -4.672 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.787 -4.025 -5.584 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.854 -0.322 -4.076 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.772 -1.828 -4.989 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.394 0.257 -4.283 1.00 0.00 H new ATOM 45 N CYS A 4 -2.050 -7.549 -5.682 1.00 0.00 N ATOM 46 CA CYS A 4 -1.627 -8.864 -6.138 1.00 0.00 C ATOM 47 C CYS A 4 -0.416 -8.735 -7.073 1.00 0.00 C ATOM 48 O CYS A 4 0.127 -7.643 -7.234 1.00 0.00 O ATOM 49 CB CYS A 4 -2.773 -9.569 -6.845 1.00 0.00 C ATOM 50 SG CYS A 4 -2.698 -11.359 -6.504 1.00 0.00 S ATOM 0 H CYS A 4 -2.796 -7.129 -6.237 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.336 -9.460 -5.273 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.726 -9.164 -6.506 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.715 -9.391 -7.919 1.00 0.00 H new ATOM 0 HG CYS A 4 -1.752 -11.897 -7.215 1.00 0.00 H new ATOM 56 N ARG A 5 0.024 -9.851 -7.664 1.00 0.00 N ATOM 57 CA ARG A 5 1.190 -9.826 -8.558 1.00 0.00 C ATOM 58 C ARG A 5 0.738 -9.674 -9.979 1.00 0.00 C ATOM 59 O ARG A 5 0.130 -10.572 -10.553 1.00 0.00 O ATOM 60 CB ARG A 5 1.942 -11.149 -8.483 1.00 0.00 C ATOM 61 CG ARG A 5 3.210 -11.092 -9.319 1.00 0.00 C ATOM 62 CD ARG A 5 3.964 -12.401 -9.127 1.00 0.00 C ATOM 63 NE ARG A 5 5.272 -12.310 -9.765 1.00 0.00 N ATOM 64 CZ ARG A 5 6.023 -13.390 -9.985 1.00 0.00 C ATOM 65 NH1 ARG A 5 5.602 -14.573 -9.625 1.00 0.00 N ATOM 66 NH2 ARG A 5 7.187 -13.263 -10.563 1.00 0.00 N ATOM 0 H ARG A 5 -0.401 -10.770 -7.543 1.00 0.00 H new ATOM 0 HA ARG A 5 1.827 -8.996 -8.251 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.193 -11.372 -7.446 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.303 -11.958 -8.837 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.966 -10.945 -10.371 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.829 -10.248 -9.014 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.081 -12.613 -8.064 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.396 -13.226 -9.556 1.00 0.00 H new ATOM 0 HE ARG A 5 5.622 -11.396 -10.051 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.694 -14.675 -9.173 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.182 -15.395 -9.796 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.519 -12.340 -10.844 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.764 -14.086 -10.733 1.00 0.00 H new ATOM 80 N ILE A 6 1.055 -8.529 -10.540 1.00 0.00 N ATOM 81 CA ILE A 6 0.706 -8.245 -11.907 1.00 0.00 C ATOM 82 C ILE A 6 1.904 -7.591 -12.580 1.00 0.00 C ATOM 83 O ILE A 6 2.558 -6.753 -11.965 1.00 0.00 O ATOM 84 CB ILE A 6 -0.510 -7.300 -11.959 1.00 0.00 C ATOM 85 CG1 ILE A 6 -0.373 -6.183 -10.887 1.00 0.00 C ATOM 86 CG2 ILE A 6 -1.797 -8.117 -11.740 1.00 0.00 C ATOM 87 CD1 ILE A 6 -1.004 -6.605 -9.563 1.00 0.00 C ATOM 0 H ILE A 6 1.556 -7.778 -10.065 1.00 0.00 H new ATOM 0 HA ILE A 6 0.443 -9.168 -12.424 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.557 -6.820 -12.936 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.681 -5.951 -10.733 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.851 -5.271 -11.246 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.660 -7.453 -11.776 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.887 -8.871 -12.522 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.756 -8.606 -10.767 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.892 -5.802 -8.834 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.063 -6.812 -9.714 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.508 -7.503 -9.193 1.00 0.00 H new ATOM 99 N PRO A 7 2.193 -7.947 -13.810 1.00 0.00 N ATOM 100 CA PRO A 7 3.338 -7.360 -14.573 1.00 0.00 C ATOM 101 C PRO A 7 3.404 -5.826 -14.458 1.00 0.00 C ATOM 102 O PRO A 7 3.102 -5.093 -15.404 1.00 0.00 O ATOM 103 CB PRO A 7 3.023 -7.777 -16.009 1.00 0.00 C ATOM 104 CG PRO A 7 2.191 -9.011 -15.935 1.00 0.00 C ATOM 105 CD PRO A 7 1.478 -8.972 -14.590 1.00 0.00 C ATOM 0 HA PRO A 7 4.304 -7.704 -14.204 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.489 -6.984 -16.532 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.941 -7.964 -16.566 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.473 -9.044 -16.754 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.812 -9.903 -16.019 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.425 -8.715 -14.708 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.515 -9.942 -14.095 1.00 0.00 H new ATOM 113 N ALA A 8 3.805 -5.361 -13.281 1.00 0.00 N ATOM 114 CA ALA A 8 3.907 -3.936 -12.999 1.00 0.00 C ATOM 115 C ALA A 8 5.105 -3.656 -12.112 1.00 0.00 C ATOM 116 O ALA A 8 6.007 -4.483 -12.002 1.00 0.00 O ATOM 117 CB ALA A 8 2.630 -3.445 -12.326 1.00 0.00 C ATOM 0 H ALA A 8 4.068 -5.960 -12.498 1.00 0.00 H new ATOM 0 HA ALA A 8 4.040 -3.403 -13.940 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.715 -2.378 -12.119 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.780 -3.620 -12.986 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.480 -3.985 -11.391 1.00 0.00 H new ATOM 123 N CYS A 9 5.118 -2.476 -11.507 1.00 0.00 N ATOM 124 CA CYS A 9 6.217 -2.078 -10.634 1.00 0.00 C ATOM 125 C CYS A 9 6.373 -3.066 -9.483 1.00 0.00 C ATOM 126 O CYS A 9 6.089 -2.742 -8.330 1.00 0.00 O ATOM 127 CB CYS A 9 5.944 -0.688 -10.067 1.00 0.00 C ATOM 128 SG CYS A 9 4.444 -0.742 -9.051 1.00 0.00 S ATOM 0 H CYS A 9 4.381 -1.777 -11.604 1.00 0.00 H new ATOM 0 HA CYS A 9 7.137 -2.067 -11.219 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.791 -0.354 -9.468 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.823 0.031 -10.877 1.00 0.00 H new ATOM 0 HG CYS A 9 4.216 -1.966 -8.679 1.00 0.00 H new ATOM 134 N ILE A 10 6.826 -4.269 -9.803 1.00 0.00 N ATOM 135 CA ILE A 10 7.020 -5.300 -8.793 1.00 0.00 C ATOM 136 C ILE A 10 8.304 -5.042 -8.014 1.00 0.00 C ATOM 137 O ILE A 10 8.476 -5.538 -6.900 1.00 0.00 O ATOM 138 CB ILE A 10 7.076 -6.679 -9.459 1.00 0.00 C ATOM 139 CG1 ILE A 10 5.704 -7.011 -10.055 1.00 0.00 C ATOM 140 CG2 ILE A 10 7.441 -7.739 -8.416 1.00 0.00 C ATOM 141 CD1 ILE A 10 5.840 -8.185 -11.023 1.00 0.00 C ATOM 0 H ILE A 10 7.066 -4.556 -10.752 1.00 0.00 H new ATOM 0 HA ILE A 10 6.180 -5.275 -8.098 1.00 0.00 H new ATOM 0 HB ILE A 10 7.828 -6.669 -10.248 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.001 -7.261 -9.260 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.301 -6.142 -10.575 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.480 -8.719 -8.892 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.415 -7.505 -7.985 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.688 -7.748 -7.628 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.864 -8.422 -11.447 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.529 -7.918 -11.824 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.224 -9.054 -10.489 1.00 0.00 H new ATOM 153 N ALA A 11 9.204 -4.269 -8.614 1.00 0.00 N ATOM 154 CA ALA A 11 10.473 -3.953 -7.971 1.00 0.00 C ATOM 155 C ALA A 11 10.240 -3.364 -6.585 1.00 0.00 C ATOM 156 O ALA A 11 9.143 -3.461 -6.032 1.00 0.00 O ATOM 157 CB ALA A 11 11.259 -2.957 -8.825 1.00 0.00 C ATOM 0 H ALA A 11 9.079 -3.853 -9.537 1.00 0.00 H new ATOM 0 HA ALA A 11 11.046 -4.875 -7.870 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.206 -2.727 -8.337 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.453 -3.392 -9.805 1.00 0.00 H new ATOM 0 HB3 ALA A 11 10.679 -2.041 -8.942 1.00 0.00 H new ATOM 163 N GLY A 12 11.276 -2.755 -6.028 1.00 0.00 N ATOM 164 CA GLY A 12 11.170 -2.156 -4.705 1.00 0.00 C ATOM 165 C GLY A 12 11.166 -3.232 -3.622 1.00 0.00 C ATOM 166 O GLY A 12 12.032 -3.249 -2.746 1.00 0.00 O ATOM 0 H GLY A 12 12.192 -2.662 -6.466 1.00 0.00 H new ATOM 0 HA2 GLY A 12 12.004 -1.473 -4.542 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.256 -1.565 -4.640 1.00 0.00 H new ATOM 170 N GLU A 13 10.185 -4.129 -3.691 1.00 0.00 N ATOM 171 CA GLU A 13 10.065 -5.210 -2.715 1.00 0.00 C ATOM 172 C GLU A 13 9.568 -6.482 -3.385 1.00 0.00 C ATOM 173 O GLU A 13 8.825 -6.434 -4.367 1.00 0.00 O ATOM 174 CB GLU A 13 9.084 -4.810 -1.608 1.00 0.00 C ATOM 175 CG GLU A 13 9.676 -3.667 -0.776 1.00 0.00 C ATOM 176 CD GLU A 13 9.450 -2.325 -1.470 1.00 0.00 C ATOM 177 OE1 GLU A 13 8.953 -2.332 -2.585 1.00 0.00 O ATOM 178 OE2 GLU A 13 9.787 -1.311 -0.882 1.00 0.00 O ATOM 0 H GLU A 13 9.463 -4.129 -4.411 1.00 0.00 H new ATOM 0 HA GLU A 13 11.050 -5.393 -2.285 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.135 -4.500 -2.045 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.875 -5.667 -0.968 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.217 -3.653 0.212 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.743 -3.832 -0.629 1.00 0.00 H new ATOM 185 N ARG A 14 9.984 -7.625 -2.848 1.00 0.00 N ATOM 186 CA ARG A 14 9.589 -8.917 -3.398 1.00 0.00 C ATOM 187 C ARG A 14 9.002 -9.792 -2.304 1.00 0.00 C ATOM 188 O ARG A 14 9.684 -10.156 -1.343 1.00 0.00 O ATOM 189 CB ARG A 14 10.809 -9.609 -4.008 1.00 0.00 C ATOM 190 CG ARG A 14 11.447 -8.711 -5.078 1.00 0.00 C ATOM 191 CD ARG A 14 10.630 -8.763 -6.374 1.00 0.00 C ATOM 192 NE ARG A 14 11.340 -8.073 -7.444 1.00 0.00 N ATOM 193 CZ ARG A 14 11.042 -8.302 -8.718 1.00 0.00 C ATOM 194 NH1 ARG A 14 10.110 -9.163 -9.023 1.00 0.00 N ATOM 195 NH2 ARG A 14 11.683 -7.673 -9.662 1.00 0.00 N ATOM 0 H ARG A 14 10.594 -7.683 -2.033 1.00 0.00 H new ATOM 0 HA ARG A 14 8.836 -8.759 -4.170 1.00 0.00 H new ATOM 0 HB2 ARG A 14 11.537 -9.832 -3.228 1.00 0.00 H new ATOM 0 HB3 ARG A 14 10.514 -10.560 -4.450 1.00 0.00 H new ATOM 0 HG2 ARG A 14 11.501 -7.684 -4.715 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.470 -9.035 -5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.449 -9.800 -6.657 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.655 -8.301 -6.217 1.00 0.00 H new ATOM 0 HE ARG A 14 12.075 -7.406 -7.211 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.612 -9.659 -8.284 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.880 -9.340 -10.001 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.415 -7.004 -9.423 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.453 -7.850 -10.640 1.00 0.00 H new ATOM 209 N ARG A 15 7.729 -10.126 -2.458 1.00 0.00 N ATOM 210 CA ARG A 15 7.048 -10.961 -1.480 1.00 0.00 C ATOM 211 C ARG A 15 7.425 -12.426 -1.682 1.00 0.00 C ATOM 212 O ARG A 15 7.494 -12.909 -2.812 1.00 0.00 O ATOM 213 CB ARG A 15 5.527 -10.819 -1.618 1.00 0.00 C ATOM 214 CG ARG A 15 4.832 -11.376 -0.364 1.00 0.00 C ATOM 215 CD ARG A 15 4.731 -10.292 0.717 1.00 0.00 C ATOM 216 NE ARG A 15 4.215 -10.859 1.954 1.00 0.00 N ATOM 217 CZ ARG A 15 4.332 -10.205 3.102 1.00 0.00 C ATOM 218 NH1 ARG A 15 4.916 -9.038 3.131 1.00 0.00 N ATOM 219 NH2 ARG A 15 3.866 -10.732 4.199 1.00 0.00 N ATOM 0 H ARG A 15 7.150 -9.834 -3.245 1.00 0.00 H new ATOM 0 HA ARG A 15 7.355 -10.635 -0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.262 -9.771 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.182 -11.354 -2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.836 -11.735 -0.622 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.390 -12.230 0.020 1.00 0.00 H new ATOM 0 HD2 ARG A 15 5.712 -9.851 0.893 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.077 -9.489 0.377 1.00 0.00 H new ATOM 0 HE ARG A 15 3.758 -11.771 1.938 1.00 0.00 H new ATOM 0 HH11 ARG A 15 5.282 -8.629 2.271 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.006 -8.535 4.014 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.413 -11.645 4.173 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.955 -10.231 5.083 1.00 0.00 H new ATOM 233 N TYR A 16 7.664 -13.130 -0.580 1.00 0.00 N ATOM 234 CA TYR A 16 8.027 -14.545 -0.647 1.00 0.00 C ATOM 235 C TYR A 16 6.779 -15.418 -0.729 1.00 0.00 C ATOM 236 O TYR A 16 6.741 -16.395 -1.476 1.00 0.00 O ATOM 237 CB TYR A 16 8.835 -14.933 0.594 1.00 0.00 C ATOM 238 CG TYR A 16 10.128 -14.156 0.618 1.00 0.00 C ATOM 239 CD1 TYR A 16 10.173 -12.891 1.217 1.00 0.00 C ATOM 240 CD2 TYR A 16 11.283 -14.698 0.040 1.00 0.00 C ATOM 241 CE1 TYR A 16 11.373 -12.169 1.240 1.00 0.00 C ATOM 242 CE2 TYR A 16 12.482 -13.975 0.061 1.00 0.00 C ATOM 243 CZ TYR A 16 12.527 -12.710 0.662 1.00 0.00 C ATOM 244 OH TYR A 16 13.709 -11.997 0.682 1.00 0.00 O ATOM 0 H TYR A 16 7.614 -12.749 0.365 1.00 0.00 H new ATOM 0 HA TYR A 16 8.628 -14.703 -1.543 1.00 0.00 H new ATOM 0 HB2 TYR A 16 8.258 -14.727 1.495 1.00 0.00 H new ATOM 0 HB3 TYR A 16 9.042 -16.003 0.586 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.282 -12.472 1.661 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.249 -15.674 -0.422 1.00 0.00 H new ATOM 0 HE1 TYR A 16 11.408 -11.194 1.704 1.00 0.00 H new ATOM 0 HE2 TYR A 16 13.372 -14.392 -0.386 1.00 0.00 H new ATOM 0 HH TYR A 16 14.412 -12.517 0.239 1.00 0.00 H new ATOM 254 N GLY A 17 5.758 -15.057 0.040 1.00 0.00 N ATOM 255 CA GLY A 17 4.513 -15.813 0.039 1.00 0.00 C ATOM 256 C GLY A 17 3.764 -15.603 -1.271 1.00 0.00 C ATOM 257 O GLY A 17 3.943 -14.586 -1.940 1.00 0.00 O ATOM 0 H GLY A 17 5.768 -14.252 0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.724 -16.873 0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.889 -15.499 0.876 1.00 0.00 H new ATOM 261 N THR A 18 2.920 -16.570 -1.634 1.00 0.00 N ATOM 262 CA THR A 18 2.137 -16.484 -2.871 1.00 0.00 C ATOM 263 C THR A 18 0.651 -16.692 -2.576 1.00 0.00 C ATOM 264 O THR A 18 0.287 -17.508 -1.727 1.00 0.00 O ATOM 265 CB THR A 18 2.619 -17.536 -3.865 1.00 0.00 C ATOM 266 OG1 THR A 18 2.422 -18.828 -3.309 1.00 0.00 O ATOM 267 CG2 THR A 18 4.103 -17.323 -4.152 1.00 0.00 C ATOM 0 H THR A 18 2.760 -17.419 -1.092 1.00 0.00 H new ATOM 0 HA THR A 18 2.274 -15.492 -3.302 1.00 0.00 H new ATOM 0 HB THR A 18 2.056 -17.448 -4.794 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.729 -19.508 -3.945 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.448 -18.075 -4.862 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.253 -16.329 -4.574 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.669 -17.413 -3.225 1.00 0.00 H new ATOM 275 N CYS A 19 -0.204 -15.943 -3.282 1.00 0.00 N ATOM 276 CA CYS A 19 -1.656 -16.040 -3.092 1.00 0.00 C ATOM 277 C CYS A 19 -2.285 -16.851 -4.216 1.00 0.00 C ATOM 278 O CYS A 19 -2.191 -16.495 -5.387 1.00 0.00 O ATOM 279 CB CYS A 19 -2.280 -14.636 -3.032 1.00 0.00 C ATOM 280 SG CYS A 19 -2.414 -13.923 -4.697 1.00 0.00 S ATOM 0 H CYS A 19 0.083 -15.265 -3.988 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.850 -16.549 -2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.267 -14.691 -2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.671 -13.988 -2.401 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.483 -14.880 -5.574 1.00 0.00 H new ATOM 286 N ILE A 20 -2.924 -17.961 -3.866 1.00 0.00 N ATOM 287 CA ILE A 20 -3.536 -18.804 -4.881 1.00 0.00 C ATOM 288 C ILE A 20 -4.979 -18.372 -5.123 1.00 0.00 C ATOM 289 O ILE A 20 -5.886 -18.768 -4.391 1.00 0.00 O ATOM 290 CB ILE A 20 -3.502 -20.264 -4.430 1.00 0.00 C ATOM 291 CG1 ILE A 20 -2.177 -20.552 -3.717 1.00 0.00 C ATOM 292 CG2 ILE A 20 -3.630 -21.179 -5.647 1.00 0.00 C ATOM 293 CD1 ILE A 20 -0.996 -20.158 -4.609 1.00 0.00 C ATOM 0 H ILE A 20 -3.030 -18.292 -2.907 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.976 -18.701 -5.810 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.331 -20.448 -3.746 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.133 -19.999 -2.779 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.114 -21.611 -3.466 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.606 -22.220 -5.324 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.573 -20.979 -6.155 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.802 -20.992 -6.331 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.061 -20.368 -4.089 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.033 -20.731 -5.536 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.052 -19.094 -4.838 1.00 0.00 H new ATOM 305 N TYR A 21 -5.179 -17.559 -6.156 1.00 0.00 N ATOM 306 CA TYR A 21 -6.512 -17.074 -6.498 1.00 0.00 C ATOM 307 C TYR A 21 -6.636 -16.903 -8.007 1.00 0.00 C ATOM 308 O TYR A 21 -6.084 -15.968 -8.585 1.00 0.00 O ATOM 309 CB TYR A 21 -6.778 -15.736 -5.800 1.00 0.00 C ATOM 310 CG TYR A 21 -8.126 -15.203 -6.231 1.00 0.00 C ATOM 311 CD1 TYR A 21 -9.299 -15.744 -5.689 1.00 0.00 C ATOM 312 CD2 TYR A 21 -8.203 -14.173 -7.176 1.00 0.00 C ATOM 313 CE1 TYR A 21 -10.546 -15.253 -6.091 1.00 0.00 C ATOM 314 CE2 TYR A 21 -9.449 -13.683 -7.578 1.00 0.00 C ATOM 315 CZ TYR A 21 -10.622 -14.223 -7.036 1.00 0.00 C ATOM 316 OH TYR A 21 -11.851 -13.741 -7.435 1.00 0.00 O ATOM 0 H TYR A 21 -4.437 -17.223 -6.770 1.00 0.00 H new ATOM 0 HA TYR A 21 -7.248 -17.804 -6.162 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -6.756 -15.867 -4.718 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.995 -15.021 -6.051 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -9.241 -16.540 -4.961 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.299 -13.757 -7.595 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -11.450 -15.669 -5.672 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.507 -12.888 -8.307 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.724 -13.027 -8.095 1.00 0.00 H new ATOM 326 N GLN A 22 -7.365 -17.817 -8.632 1.00 0.00 N ATOM 327 CA GLN A 22 -7.562 -17.773 -10.075 1.00 0.00 C ATOM 328 C GLN A 22 -6.225 -17.954 -10.792 1.00 0.00 C ATOM 329 O GLN A 22 -6.107 -17.698 -11.989 1.00 0.00 O ATOM 330 CB GLN A 22 -8.197 -16.431 -10.481 1.00 0.00 C ATOM 331 CG GLN A 22 -8.925 -16.574 -11.823 1.00 0.00 C ATOM 332 CD GLN A 22 -10.176 -17.427 -11.638 1.00 0.00 C ATOM 333 OE1 GLN A 22 -10.898 -17.265 -10.654 1.00 0.00 O ATOM 334 NE2 GLN A 22 -10.477 -18.331 -12.530 1.00 0.00 N ATOM 0 H GLN A 22 -7.829 -18.596 -8.165 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.232 -18.583 -10.363 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.897 -16.104 -9.712 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.426 -15.664 -10.557 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.197 -15.591 -12.208 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.265 -17.033 -12.559 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.877 -18.463 -13.344 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -11.312 -18.905 -12.413 1.00 0.00 H new ATOM 343 N GLY A 23 -5.214 -18.403 -10.050 1.00 0.00 N ATOM 344 CA GLY A 23 -3.893 -18.612 -10.632 1.00 0.00 C ATOM 345 C GLY A 23 -3.094 -17.312 -10.652 1.00 0.00 C ATOM 346 O GLY A 23 -2.300 -17.075 -11.564 1.00 0.00 O ATOM 0 H GLY A 23 -5.284 -18.626 -9.057 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.354 -19.366 -10.058 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.995 -18.996 -11.647 1.00 0.00 H new ATOM 350 N ARG A 24 -3.306 -16.469 -9.638 1.00 0.00 N ATOM 351 CA ARG A 24 -2.598 -15.189 -9.543 1.00 0.00 C ATOM 352 C ARG A 24 -2.006 -15.006 -8.149 1.00 0.00 C ATOM 353 O ARG A 24 -2.722 -15.008 -7.147 1.00 0.00 O ATOM 354 CB ARG A 24 -3.558 -14.041 -9.840 1.00 0.00 C ATOM 355 CG ARG A 24 -3.966 -14.086 -11.312 1.00 0.00 C ATOM 356 CD ARG A 24 -4.923 -12.932 -11.610 1.00 0.00 C ATOM 357 NE ARG A 24 -5.356 -12.984 -13.002 1.00 0.00 N ATOM 358 CZ ARG A 24 -4.615 -12.461 -13.975 1.00 0.00 C ATOM 359 NH1 ARG A 24 -3.476 -11.891 -13.692 1.00 0.00 N ATOM 360 NH2 ARG A 24 -5.027 -12.518 -15.212 1.00 0.00 N ATOM 0 H ARG A 24 -3.959 -16.648 -8.875 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.789 -15.188 -10.274 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.440 -14.117 -9.205 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.082 -13.087 -9.612 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.083 -14.014 -11.948 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.446 -15.038 -11.539 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.789 -12.988 -10.950 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.430 -11.980 -11.410 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.244 -13.430 -13.234 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.154 -11.847 -12.725 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.907 -11.490 -14.438 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.917 -12.964 -15.433 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.459 -12.117 -15.958 1.00 0.00 H new ATOM 374 N LEU A 25 -0.688 -14.845 -8.105 1.00 0.00 N ATOM 375 CA LEU A 25 0.032 -14.654 -6.848 1.00 0.00 C ATOM 376 C LEU A 25 0.069 -13.177 -6.476 1.00 0.00 C ATOM 377 O LEU A 25 -0.252 -12.320 -7.296 1.00 0.00 O ATOM 378 CB LEU A 25 1.461 -15.196 -6.950 1.00 0.00 C ATOM 379 CG LEU A 25 1.484 -16.447 -7.826 1.00 0.00 C ATOM 380 CD1 LEU A 25 2.886 -17.068 -7.781 1.00 0.00 C ATOM 381 CD2 LEU A 25 0.426 -17.460 -7.344 1.00 0.00 C ATOM 0 H LEU A 25 -0.091 -14.843 -8.932 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.497 -15.206 -6.071 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.118 -14.435 -7.371 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.841 -15.431 -5.956 1.00 0.00 H new ATOM 0 HG LEU A 25 1.245 -16.174 -8.854 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.908 -17.962 -8.405 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.615 -16.348 -8.153 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.132 -17.336 -6.754 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.455 -18.346 -7.978 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.638 -17.745 -6.313 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.564 -17.006 -7.399 1.00 0.00 H new ATOM 393 N TRP A 26 0.458 -12.889 -5.230 1.00 0.00 N ATOM 394 CA TRP A 26 0.547 -11.495 -4.755 1.00 0.00 C ATOM 395 C TRP A 26 1.987 -11.102 -4.465 1.00 0.00 C ATOM 396 O TRP A 26 2.596 -11.555 -3.496 1.00 0.00 O ATOM 397 CB TRP A 26 -0.294 -11.264 -3.490 1.00 0.00 C ATOM 398 CG TRP A 26 0.370 -11.886 -2.311 1.00 0.00 C ATOM 399 CD1 TRP A 26 0.845 -13.141 -2.262 1.00 0.00 C ATOM 400 CD2 TRP A 26 0.646 -11.295 -1.025 1.00 0.00 C ATOM 401 NE1 TRP A 26 1.431 -13.352 -1.032 1.00 0.00 N ATOM 402 CE2 TRP A 26 1.328 -12.241 -0.230 1.00 0.00 C ATOM 403 CE3 TRP A 26 0.380 -10.033 -0.482 1.00 0.00 C ATOM 404 CZ2 TRP A 26 1.739 -11.944 1.064 1.00 0.00 C ATOM 405 CZ3 TRP A 26 0.785 -9.727 0.822 1.00 0.00 C ATOM 406 CH2 TRP A 26 1.467 -10.682 1.594 1.00 0.00 C ATOM 0 H TRP A 26 0.715 -13.590 -4.535 1.00 0.00 H new ATOM 0 HA TRP A 26 0.153 -10.873 -5.558 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.424 -10.195 -3.321 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.289 -11.689 -3.623 1.00 0.00 H new ATOM 0 HD1 TRP A 26 0.779 -13.868 -3.058 1.00 0.00 H new ATOM 0 HE1 TRP A 26 1.884 -14.222 -0.753 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.140 -9.292 -1.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 2.263 -12.682 1.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 0.572 -8.753 1.237 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.781 -10.439 2.598 1.00 0.00 H new ATOM 417 N ALA A 27 2.522 -10.233 -5.299 1.00 0.00 N ATOM 418 CA ALA A 27 3.878 -9.756 -5.100 1.00 0.00 C ATOM 419 C ALA A 27 3.823 -8.447 -4.351 1.00 0.00 C ATOM 420 O ALA A 27 2.787 -7.786 -4.323 1.00 0.00 O ATOM 421 CB ALA A 27 4.593 -9.576 -6.436 1.00 0.00 C ATOM 0 H ALA A 27 2.045 -9.845 -6.113 1.00 0.00 H new ATOM 0 HA ALA A 27 4.440 -10.490 -4.523 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.607 -9.218 -6.260 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.631 -10.531 -6.960 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.052 -8.850 -7.043 1.00 0.00 H new ATOM 427 N PHE A 28 4.922 -8.071 -3.725 1.00 0.00 N ATOM 428 CA PHE A 28 4.931 -6.838 -2.971 1.00 0.00 C ATOM 429 C PHE A 28 4.996 -5.663 -3.938 1.00 0.00 C ATOM 430 O PHE A 28 6.053 -5.343 -4.482 1.00 0.00 O ATOM 431 CB PHE A 28 6.157 -6.830 -2.064 1.00 0.00 C ATOM 432 CG PHE A 28 5.940 -5.946 -0.849 1.00 0.00 C ATOM 433 CD1 PHE A 28 5.779 -4.563 -1.003 1.00 0.00 C ATOM 434 CD2 PHE A 28 5.895 -6.517 0.431 1.00 0.00 C ATOM 435 CE1 PHE A 28 5.572 -3.753 0.123 1.00 0.00 C ATOM 436 CE2 PHE A 28 5.684 -5.708 1.552 1.00 0.00 C ATOM 437 CZ PHE A 28 5.520 -4.327 1.399 1.00 0.00 C ATOM 0 H PHE A 28 5.800 -8.590 -3.724 1.00 0.00 H new ATOM 0 HA PHE A 28 4.027 -6.756 -2.367 1.00 0.00 H new ATOM 0 HB2 PHE A 28 6.379 -7.847 -1.741 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.023 -6.476 -2.623 1.00 0.00 H new ATOM 0 HD1 PHE A 28 5.814 -4.121 -1.988 1.00 0.00 H new ATOM 0 HD2 PHE A 28 6.023 -7.583 0.551 1.00 0.00 H new ATOM 0 HE1 PHE A 28 5.453 -2.686 0.006 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.648 -6.150 2.537 1.00 0.00 H new ATOM 0 HZ PHE A 28 5.353 -3.704 2.265 1.00 0.00 H new ATOM 447 N CYS A 29 3.844 -5.029 -4.145 1.00 0.00 N ATOM 448 CA CYS A 29 3.739 -3.889 -5.049 1.00 0.00 C ATOM 449 C CYS A 29 3.197 -2.671 -4.295 1.00 0.00 C ATOM 450 O CYS A 29 2.111 -2.724 -3.714 1.00 0.00 O ATOM 451 CB CYS A 29 2.800 -4.247 -6.207 1.00 0.00 C ATOM 452 SG CYS A 29 3.090 -3.084 -7.570 1.00 0.00 S ATOM 0 H CYS A 29 2.966 -5.288 -3.695 1.00 0.00 H new ATOM 0 HA CYS A 29 4.726 -3.646 -5.443 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.980 -5.270 -6.538 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.761 -4.196 -5.881 1.00 0.00 H new ATOM 0 HG CYS A 29 3.690 -2.024 -7.116 1.00 0.00 H new ATOM 458 N CYS A 30 3.958 -1.579 -4.312 1.00 0.00 N ATOM 459 CA CYS A 30 3.548 -0.350 -3.627 1.00 0.00 C ATOM 460 C CYS A 30 4.209 0.865 -4.274 1.00 0.00 C ATOM 461 O CYS A 30 4.899 1.586 -3.572 1.00 0.00 O ATOM 462 CB CYS A 30 3.935 -0.412 -2.148 1.00 0.00 C ATOM 463 SG CYS A 30 3.291 -1.938 -1.416 1.00 0.00 S ATOM 464 OXT CYS A 30 4.015 1.054 -5.464 1.00 0.00 O ATOM 0 H CYS A 30 4.857 -1.517 -4.789 1.00 0.00 H new ATOM 0 HA CYS A 30 2.465 -0.256 -3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.019 -0.376 -2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.535 0.454 -1.620 1.00 0.00 H new ATOM 0 HG CYS A 30 2.347 -2.416 -2.171 1.00 0.00 H new