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+ -112:sc= 0.138 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.044 K(o=-0.044,f=-0.67) 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 -11.364 9.549 -4.991 1.00 0.00 N ATOM 2 CA ARG A 1 -11.371 8.115 -4.801 1.00 0.00 C ATOM 3 C ARG A 1 -11.299 7.783 -3.353 1.00 0.00 C ATOM 4 O ARG A 1 -10.949 8.627 -2.526 1.00 0.00 O ATOM 5 CB ARG A 1 -10.210 7.437 -5.523 1.00 0.00 C ATOM 6 CG ARG A 1 -10.282 7.456 -7.035 1.00 0.00 C ATOM 7 CD ARG A 1 -9.164 6.612 -7.618 1.00 0.00 C ATOM 8 NE ARG A 1 -9.202 5.229 -7.092 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.216 4.327 -7.212 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.161 4.588 -7.987 1.00 0.00 N ATOM 11 NH2 ARG A 1 -8.310 3.150 -6.595 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.290 9.856 -5.352 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.174 10.019 -4.083 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.623 9.805 -5.675 1.00 0.00 H new ATOM 0 HA ARG A 1 -12.304 7.744 -5.224 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.282 7.919 -5.215 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -10.155 6.400 -5.192 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.248 7.074 -7.366 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.203 8.481 -7.398 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.249 6.592 -8.704 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.202 7.066 -7.382 1.00 0.00 H new ATOM 0 HE ARG A 1 -10.046 4.938 -6.598 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.104 5.474 -8.489 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.412 3.901 -8.077 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.132 2.934 -6.031 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.560 2.465 -6.687 1.00 0.00 H new ATOM 25 N ASP A 2 -11.631 6.568 -3.053 1.00 0.00 N ATOM 26 CA ASP A 2 -11.563 6.066 -1.723 1.00 0.00 C ATOM 27 C ASP A 2 -10.225 5.424 -1.537 1.00 0.00 C ATOM 28 O ASP A 2 -9.941 4.369 -2.114 1.00 0.00 O ATOM 29 CB ASP A 2 -12.694 5.079 -1.442 1.00 0.00 C ATOM 30 CG ASP A 2 -14.050 5.739 -1.355 1.00 0.00 C ATOM 31 OD1 ASP A 2 -14.320 6.421 -0.343 1.00 0.00 O ATOM 32 OD2 ASP A 2 -14.874 5.588 -2.289 1.00 0.00 O ATOM 0 H ASP A 2 -11.962 5.888 -3.738 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.683 6.885 -1.014 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.714 4.325 -2.229 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.489 4.558 -0.506 1.00 0.00 H new ATOM 37 N CYS A 3 -9.378 6.080 -0.801 1.00 0.00 N ATOM 38 CA CYS A 3 -8.030 5.618 -0.616 1.00 0.00 C ATOM 39 C CYS A 3 -7.501 6.019 0.741 1.00 0.00 C ATOM 40 O CYS A 3 -8.150 6.783 1.472 1.00 0.00 O ATOM 41 CB CYS A 3 -7.143 6.171 -1.727 1.00 0.00 C ATOM 42 SG CYS A 3 -7.143 8.002 -1.855 1.00 0.00 S ATOM 0 H CYS A 3 -9.598 6.948 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.023 4.529 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.121 5.830 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.470 5.752 -2.679 1.00 0.00 H new ATOM 47 N GLN A 4 -6.340 5.513 1.074 1.00 0.00 N ATOM 48 CA GLN A 4 -5.721 5.775 2.340 1.00 0.00 C ATOM 49 C GLN A 4 -4.455 6.575 2.147 1.00 0.00 C ATOM 50 O GLN A 4 -3.889 6.617 1.041 1.00 0.00 O ATOM 51 CB GLN A 4 -5.399 4.466 3.050 1.00 0.00 C ATOM 52 CG GLN A 4 -4.313 3.663 2.420 1.00 0.00 C ATOM 53 CD GLN A 4 -4.031 2.408 3.180 1.00 0.00 C ATOM 54 OE1 GLN A 4 -4.901 1.832 3.846 1.00 0.00 O ATOM 55 NE2 GLN A 4 -2.849 1.966 3.080 1.00 0.00 N ATOM 0 H GLN A 4 -5.796 4.902 0.465 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.415 6.350 2.952 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.117 4.687 4.079 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -6.303 3.859 3.090 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.595 3.412 1.397 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.405 4.263 2.362 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.161 2.471 2.521 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.584 1.105 3.558 1.00 0.00 H new ATOM 64 N GLU A 5 -4.011 7.164 3.209 1.00 0.00 N ATOM 65 CA GLU A 5 -2.823 7.964 3.230 1.00 0.00 C ATOM 66 C GLU A 5 -1.566 7.142 3.034 1.00 0.00 C ATOM 67 O GLU A 5 -1.598 5.906 2.913 1.00 0.00 O ATOM 68 CB GLU A 5 -2.768 8.725 4.525 1.00 0.00 C ATOM 69 CG GLU A 5 -3.803 9.793 4.597 1.00 0.00 C ATOM 70 CD GLU A 5 -3.461 10.981 3.753 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.627 11.808 4.185 1.00 0.00 O ATOM 72 OE2 GLU A 5 -3.988 11.110 2.636 1.00 0.00 O ATOM 0 H GLU A 5 -4.476 7.102 4.114 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.866 8.659 2.392 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.904 8.033 5.356 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.780 9.171 4.640 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.762 9.387 4.276 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.922 10.110 5.633 1.00 0.00 H new ATOM 79 N LYS A 6 -0.471 7.828 3.015 1.00 0.00 N ATOM 80 CA LYS A 6 0.802 7.196 2.745 1.00 0.00 C ATOM 81 C LYS A 6 1.340 6.430 3.953 1.00 0.00 C ATOM 82 O LYS A 6 1.583 5.249 3.861 1.00 0.00 O ATOM 83 CB LYS A 6 1.827 8.225 2.186 1.00 0.00 C ATOM 84 CG LYS A 6 2.016 9.398 3.092 1.00 0.00 C ATOM 85 CD LYS A 6 2.662 10.633 2.457 1.00 0.00 C ATOM 86 CE LYS A 6 4.134 10.480 2.141 1.00 0.00 C ATOM 87 NZ LYS A 6 4.720 11.761 1.674 1.00 0.00 N ATOM 0 H LYS A 6 -0.420 8.833 3.183 1.00 0.00 H new ATOM 0 HA LYS A 6 0.638 6.447 1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.786 7.730 2.033 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.490 8.575 1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.043 9.685 3.492 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.628 9.085 3.938 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.129 10.873 1.537 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.534 11.481 3.130 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.665 10.137 3.029 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.266 9.716 1.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.730 11.625 1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.228 12.075 0.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.614 12.482 2.416 1.00 0.00 H new ATOM 101 N TRP A 7 1.372 7.044 5.097 1.00 0.00 N ATOM 102 CA TRP A 7 1.999 6.429 6.270 1.00 0.00 C ATOM 103 C TRP A 7 1.065 5.459 6.991 1.00 0.00 C ATOM 104 O TRP A 7 1.211 5.196 8.196 1.00 0.00 O ATOM 105 CB TRP A 7 2.538 7.502 7.217 1.00 0.00 C ATOM 106 CG TRP A 7 3.585 8.370 6.582 1.00 0.00 C ATOM 107 CD1 TRP A 7 3.453 9.673 6.203 1.00 0.00 C ATOM 108 CD2 TRP A 7 4.920 7.986 6.223 1.00 0.00 C ATOM 109 NE1 TRP A 7 4.625 10.122 5.646 1.00 0.00 N ATOM 110 CE2 TRP A 7 5.537 9.111 5.648 1.00 0.00 C ATOM 111 CE3 TRP A 7 5.654 6.804 6.340 1.00 0.00 C ATOM 112 CZ2 TRP A 7 6.847 9.088 5.192 1.00 0.00 C ATOM 113 CZ3 TRP A 7 6.957 6.784 5.884 1.00 0.00 C ATOM 114 CH2 TRP A 7 7.540 7.918 5.319 1.00 0.00 C ATOM 0 H TRP A 7 0.977 7.970 5.262 1.00 0.00 H new ATOM 0 HA TRP A 7 2.840 5.834 5.914 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.712 8.127 7.557 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.959 7.022 8.100 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.558 10.265 6.323 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.787 11.063 5.288 1.00 0.00 H new ATOM 0 HE3 TRP A 7 5.211 5.922 6.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 7.302 9.963 4.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.534 5.875 5.966 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.562 7.870 4.974 1.00 0.00 H new ATOM 125 N GLU A 8 0.138 4.905 6.250 1.00 0.00 N ATOM 126 CA GLU A 8 -0.770 3.916 6.748 1.00 0.00 C ATOM 127 C GLU A 8 -0.106 2.567 6.701 1.00 0.00 C ATOM 128 O GLU A 8 0.931 2.424 6.077 1.00 0.00 O ATOM 129 CB GLU A 8 -2.047 3.897 5.936 1.00 0.00 C ATOM 130 CG GLU A 8 -2.882 5.134 6.101 1.00 0.00 C ATOM 131 CD GLU A 8 -3.179 5.414 7.545 1.00 0.00 C ATOM 132 OE1 GLU A 8 -3.990 4.694 8.140 1.00 0.00 O ATOM 133 OE2 GLU A 8 -2.578 6.342 8.124 1.00 0.00 O ATOM 0 H GLU A 8 -0.005 5.137 5.267 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.031 4.162 7.777 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.796 3.776 4.882 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.638 3.028 6.225 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.361 5.986 5.665 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.817 5.018 5.553 1.00 0.00 H new ATOM 140 N TYR A 9 -0.739 1.573 7.303 1.00 0.00 N ATOM 141 CA TYR A 9 -0.149 0.231 7.422 1.00 0.00 C ATOM 142 C TYR A 9 0.156 -0.404 6.064 1.00 0.00 C ATOM 143 O TYR A 9 1.041 -1.236 5.966 1.00 0.00 O ATOM 144 CB TYR A 9 -1.033 -0.710 8.255 1.00 0.00 C ATOM 145 CG TYR A 9 -1.286 -0.242 9.672 1.00 0.00 C ATOM 146 CD1 TYR A 9 -0.262 -0.210 10.611 1.00 0.00 C ATOM 147 CD2 TYR A 9 -2.550 0.157 10.073 1.00 0.00 C ATOM 148 CE1 TYR A 9 -0.496 0.211 11.904 1.00 0.00 C ATOM 149 CE2 TYR A 9 -2.792 0.579 11.359 1.00 0.00 C ATOM 150 CZ TYR A 9 -1.763 0.606 12.271 1.00 0.00 C ATOM 151 OH TYR A 9 -2.004 1.025 13.555 1.00 0.00 O ATOM 0 H TYR A 9 -1.665 1.662 7.721 1.00 0.00 H new ATOM 0 HA TYR A 9 0.799 0.371 7.942 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.991 -0.831 7.749 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.564 -1.693 8.289 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.732 -0.519 10.324 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.362 0.136 9.361 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.309 0.231 12.623 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.785 0.888 11.651 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.949 1.269 13.648 1.00 0.00 H new ATOM 161 N CYS A 10 -0.606 -0.010 5.043 1.00 0.00 N ATOM 162 CA CYS A 10 -0.435 -0.489 3.656 1.00 0.00 C ATOM 163 C CYS A 10 -0.557 -2.016 3.611 1.00 0.00 C ATOM 164 O CYS A 10 0.178 -2.710 2.908 1.00 0.00 O ATOM 165 CB CYS A 10 0.921 -0.014 3.054 1.00 0.00 C ATOM 166 SG CYS A 10 1.088 -0.313 1.245 1.00 0.00 S ATOM 0 H CYS A 10 -1.370 0.658 5.149 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.227 -0.058 3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.038 1.052 3.247 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.734 -0.523 3.572 1.00 0.00 H new ATOM 171 N ILE A 11 -1.503 -2.530 4.343 1.00 0.00 N ATOM 172 CA ILE A 11 -1.713 -3.951 4.383 1.00 0.00 C ATOM 173 C ILE A 11 -2.798 -4.320 3.402 1.00 0.00 C ATOM 174 O ILE A 11 -3.587 -3.453 2.989 1.00 0.00 O ATOM 175 CB ILE A 11 -2.057 -4.462 5.805 1.00 0.00 C ATOM 176 CG1 ILE A 11 -3.275 -3.720 6.386 1.00 0.00 C ATOM 177 CG2 ILE A 11 -0.842 -4.339 6.722 1.00 0.00 C ATOM 178 CD1 ILE A 11 -3.711 -4.228 7.745 1.00 0.00 C ATOM 0 H ILE A 11 -2.143 -1.986 4.922 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.779 -4.438 4.102 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.325 -5.516 5.734 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.039 -2.659 6.464 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.109 -3.810 5.690 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.099 -4.702 7.717 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.021 -4.933 6.320 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.537 -3.294 6.784 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.573 -3.656 8.088 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.980 -5.282 7.670 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.893 -4.112 8.456 1.00 0.00 H new ATOM 190 N VAL A 12 -2.829 -5.558 3.002 1.00 0.00 N ATOM 191 CA VAL A 12 -3.767 -5.987 2.008 1.00 0.00 C ATOM 192 C VAL A 12 -4.219 -7.437 2.280 1.00 0.00 C ATOM 193 O VAL A 12 -3.391 -8.300 2.610 1.00 0.00 O ATOM 194 CB VAL A 12 -3.151 -5.833 0.577 1.00 0.00 C ATOM 195 CG1 VAL A 12 -1.887 -6.669 0.396 1.00 0.00 C ATOM 196 CG2 VAL A 12 -4.163 -6.144 -0.497 1.00 0.00 C ATOM 0 H VAL A 12 -2.212 -6.291 3.351 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.652 -5.352 2.059 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.861 -4.787 0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.499 -6.528 -0.613 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.136 -6.355 1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.122 -7.722 0.550 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.701 -6.027 -1.477 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.513 -7.170 -0.381 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.008 -5.460 -0.410 1.00 0.00 H new ATOM 206 N PRO A 13 -5.548 -7.707 2.211 1.00 0.00 N ATOM 207 CA PRO A 13 -6.103 -9.049 2.429 1.00 0.00 C ATOM 208 C PRO A 13 -5.526 -10.093 1.463 1.00 0.00 C ATOM 209 O PRO A 13 -5.099 -11.178 1.883 1.00 0.00 O ATOM 210 CB PRO A 13 -7.606 -8.869 2.167 1.00 0.00 C ATOM 211 CG PRO A 13 -7.863 -7.423 2.402 1.00 0.00 C ATOM 212 CD PRO A 13 -6.620 -6.710 1.963 1.00 0.00 C ATOM 0 HA PRO A 13 -5.867 -9.418 3.427 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.867 -9.157 1.149 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.201 -9.490 2.836 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.730 -7.083 1.835 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.074 -7.229 3.454 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.669 -6.426 0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.458 -5.795 2.533 1.00 0.00 H new ATOM 220 N ILE A 14 -5.508 -9.763 0.192 1.00 0.00 N ATOM 221 CA ILE A 14 -5.013 -10.658 -0.831 1.00 0.00 C ATOM 222 C ILE A 14 -3.822 -10.011 -1.526 1.00 0.00 C ATOM 223 O ILE A 14 -3.905 -8.860 -1.951 1.00 0.00 O ATOM 224 CB ILE A 14 -6.126 -10.973 -1.876 1.00 0.00 C ATOM 225 CG1 ILE A 14 -7.348 -11.610 -1.181 1.00 0.00 C ATOM 226 CG2 ILE A 14 -5.593 -11.883 -2.978 1.00 0.00 C ATOM 227 CD1 ILE A 14 -8.525 -11.876 -2.098 1.00 0.00 C ATOM 0 H ILE A 14 -5.837 -8.865 -0.163 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.708 -11.594 -0.364 1.00 0.00 H new ATOM 0 HB ILE A 14 -6.441 -10.037 -2.338 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.040 -12.550 -0.723 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -7.674 -10.954 -0.374 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.387 -12.089 -3.696 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.763 -11.391 -3.486 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -5.247 -12.820 -2.541 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -9.338 -12.324 -1.526 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.864 -10.937 -2.537 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -8.221 -12.558 -2.892 1.00 0.00 H new ATOM 239 N LEU A 15 -2.728 -10.738 -1.637 1.00 0.00 N ATOM 240 CA LEU A 15 -1.517 -10.215 -2.258 1.00 0.00 C ATOM 241 C LEU A 15 -1.717 -10.032 -3.754 1.00 0.00 C ATOM 242 O LEU A 15 -2.526 -10.733 -4.374 1.00 0.00 O ATOM 243 CB LEU A 15 -0.275 -11.098 -1.983 1.00 0.00 C ATOM 244 CG LEU A 15 0.249 -11.175 -0.529 1.00 0.00 C ATOM 245 CD1 LEU A 15 0.517 -9.791 0.042 1.00 0.00 C ATOM 246 CD2 LEU A 15 -0.673 -11.979 0.377 1.00 0.00 C ATOM 0 H LEU A 15 -2.648 -11.699 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.325 -9.244 -1.801 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.506 -12.112 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.538 -10.738 -2.613 1.00 0.00 H new ATOM 0 HG LEU A 15 1.199 -11.709 -0.567 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.884 -9.884 1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.266 -9.285 -0.567 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.406 -9.211 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.261 -12.003 1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.658 -11.514 0.398 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.760 -12.997 -0.004 1.00 0.00 H new ATOM 258 N GLY A 16 -1.000 -9.088 -4.318 1.00 0.00 N ATOM 259 CA GLY A 16 -1.158 -8.762 -5.719 1.00 0.00 C ATOM 260 C GLY A 16 -1.988 -7.514 -5.871 1.00 0.00 C ATOM 261 O GLY A 16 -2.190 -6.998 -6.972 1.00 0.00 O ATOM 0 H GLY A 16 -0.300 -8.531 -3.828 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.180 -8.616 -6.179 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.635 -9.591 -6.241 1.00 0.00 H new ATOM 265 N PHE A 17 -2.481 -7.045 -4.755 1.00 0.00 N ATOM 266 CA PHE A 17 -3.276 -5.855 -4.676 1.00 0.00 C ATOM 267 C PHE A 17 -2.637 -4.951 -3.634 1.00 0.00 C ATOM 268 O PHE A 17 -1.988 -5.451 -2.711 1.00 0.00 O ATOM 269 CB PHE A 17 -4.722 -6.206 -4.245 1.00 0.00 C ATOM 270 CG PHE A 17 -5.418 -7.227 -5.123 1.00 0.00 C ATOM 271 CD1 PHE A 17 -5.252 -8.586 -4.899 1.00 0.00 C ATOM 272 CD2 PHE A 17 -6.230 -6.830 -6.166 1.00 0.00 C ATOM 273 CE1 PHE A 17 -5.876 -9.519 -5.696 1.00 0.00 C ATOM 274 CE2 PHE A 17 -6.858 -7.766 -6.968 1.00 0.00 C ATOM 275 CZ PHE A 17 -6.680 -9.109 -6.732 1.00 0.00 C ATOM 0 H PHE A 17 -2.334 -7.496 -3.852 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.320 -5.361 -5.647 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -4.700 -6.582 -3.222 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.315 -5.292 -4.235 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -4.623 -8.917 -4.086 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.377 -5.777 -6.358 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.734 -10.573 -5.507 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.490 -7.441 -7.782 1.00 0.00 H new ATOM 0 HZ PHE A 17 -7.171 -9.839 -7.359 1.00 0.00 H new ATOM 285 N VAL A 18 -2.741 -3.663 -3.810 1.00 0.00 N ATOM 286 CA VAL A 18 -2.274 -2.698 -2.829 1.00 0.00 C ATOM 287 C VAL A 18 -2.945 -1.365 -3.115 1.00 0.00 C ATOM 288 O VAL A 18 -2.988 -0.920 -4.273 1.00 0.00 O ATOM 289 CB VAL A 18 -0.704 -2.565 -2.783 1.00 0.00 C ATOM 290 CG1 VAL A 18 -0.113 -2.116 -4.108 1.00 0.00 C ATOM 291 CG2 VAL A 18 -0.266 -1.643 -1.660 1.00 0.00 C ATOM 0 H VAL A 18 -3.154 -3.241 -4.642 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.551 -3.052 -1.836 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.316 -3.564 -2.586 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.971 -2.042 -4.017 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.363 -2.841 -4.882 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.522 -1.142 -4.377 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.822 -1.570 -1.652 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.695 -0.653 -1.814 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -0.610 -2.043 -0.706 1.00 0.00 H new ATOM 301 N TYR A 19 -3.516 -0.759 -2.106 1.00 0.00 N ATOM 302 CA TYR A 19 -4.257 0.456 -2.302 1.00 0.00 C ATOM 303 C TYR A 19 -3.903 1.545 -1.304 1.00 0.00 C ATOM 304 O TYR A 19 -4.091 1.402 -0.100 1.00 0.00 O ATOM 305 CB TYR A 19 -5.771 0.203 -2.236 1.00 0.00 C ATOM 306 CG TYR A 19 -6.345 -0.664 -3.338 1.00 0.00 C ATOM 307 CD1 TYR A 19 -6.776 -0.103 -4.531 1.00 0.00 C ATOM 308 CD2 TYR A 19 -6.485 -2.034 -3.173 1.00 0.00 C ATOM 309 CE1 TYR A 19 -7.328 -0.881 -5.524 1.00 0.00 C ATOM 310 CE2 TYR A 19 -7.030 -2.819 -4.164 1.00 0.00 C ATOM 311 CZ TYR A 19 -7.452 -2.238 -5.335 1.00 0.00 C ATOM 312 OH TYR A 19 -8.004 -3.014 -6.317 1.00 0.00 O ATOM 0 H TYR A 19 -3.481 -1.088 -1.141 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.976 0.805 -3.296 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.001 -0.262 -1.277 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.282 1.166 -2.254 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.677 0.962 -4.684 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.161 -2.493 -2.251 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.662 -0.428 -6.446 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.125 -3.885 -4.022 1.00 0.00 H new ATOM 0 HH TYR A 19 -8.017 -3.950 -6.026 1.00 0.00 H new ATOM 322 N CYS A 20 -3.412 2.612 -1.825 1.00 0.00 N ATOM 323 CA CYS A 20 -3.206 3.848 -1.113 1.00 0.00 C ATOM 324 C CYS A 20 -3.698 4.923 -2.043 1.00 0.00 C ATOM 325 O CYS A 20 -4.191 4.603 -3.143 1.00 0.00 O ATOM 326 CB CYS A 20 -1.714 4.097 -0.756 1.00 0.00 C ATOM 327 SG CYS A 20 -0.998 2.992 0.524 1.00 0.00 S ATOM 0 H CYS A 20 -3.126 2.662 -2.803 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.735 3.829 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.122 3.998 -1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.609 5.128 -0.418 1.00 0.00 H new ATOM 332 N CYS A 21 -3.660 6.149 -1.625 1.00 0.00 N ATOM 333 CA CYS A 21 -3.993 7.232 -2.516 1.00 0.00 C ATOM 334 C CYS A 21 -3.004 7.319 -3.692 1.00 0.00 C ATOM 335 O CYS A 21 -1.818 6.979 -3.557 1.00 0.00 O ATOM 336 CB CYS A 21 -4.137 8.545 -1.759 1.00 0.00 C ATOM 337 SG CYS A 21 -5.600 8.600 -0.664 1.00 0.00 S ATOM 0 H CYS A 21 -3.404 6.431 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.968 7.022 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.240 8.711 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.199 9.364 -2.476 1.00 0.00 H new ATOM 342 N PRO A 22 -3.497 7.723 -4.865 1.00 0.00 N ATOM 343 CA PRO A 22 -2.704 7.764 -6.089 1.00 0.00 C ATOM 344 C PRO A 22 -1.544 8.752 -6.016 1.00 0.00 C ATOM 345 O PRO A 22 -1.713 9.927 -5.628 1.00 0.00 O ATOM 346 CB PRO A 22 -3.708 8.167 -7.166 1.00 0.00 C ATOM 347 CG PRO A 22 -4.829 8.821 -6.432 1.00 0.00 C ATOM 348 CD PRO A 22 -4.872 8.188 -5.081 1.00 0.00 C ATOM 0 HA PRO A 22 -2.225 6.805 -6.286 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.259 8.850 -7.887 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.057 7.298 -7.724 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.667 9.896 -6.353 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.773 8.679 -6.958 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.177 8.901 -4.315 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.583 7.362 -5.049 1.00 0.00 H new ATOM 356 N GLY A 23 -0.377 8.281 -6.383 1.00 0.00 N ATOM 357 CA GLY A 23 0.803 9.101 -6.339 1.00 0.00 C ATOM 358 C GLY A 23 1.752 8.619 -5.280 1.00 0.00 C ATOM 359 O GLY A 23 2.916 9.018 -5.242 1.00 0.00 O ATOM 0 H GLY A 23 -0.222 7.330 -6.716 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.298 9.086 -7.310 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.524 10.136 -6.139 1.00 0.00 H new ATOM 363 N LEU A 24 1.262 7.744 -4.426 1.00 0.00 N ATOM 364 CA LEU A 24 2.062 7.216 -3.343 1.00 0.00 C ATOM 365 C LEU A 24 2.591 5.866 -3.730 1.00 0.00 C ATOM 366 O LEU A 24 2.011 5.181 -4.583 1.00 0.00 O ATOM 367 CB LEU A 24 1.227 7.071 -2.078 1.00 0.00 C ATOM 368 CG LEU A 24 0.380 8.290 -1.710 1.00 0.00 C ATOM 369 CD1 LEU A 24 -0.548 7.962 -0.576 1.00 0.00 C ATOM 370 CD2 LEU A 24 1.260 9.482 -1.368 1.00 0.00 C ATOM 0 H LEU A 24 0.309 7.383 -4.463 1.00 0.00 H new ATOM 0 HA LEU A 24 2.883 7.906 -3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.566 6.212 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.894 6.848 -1.246 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.223 8.561 -2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.143 8.841 -0.327 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.209 7.147 -0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.034 7.660 0.295 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.633 10.335 -1.110 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.898 9.232 -0.521 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.881 9.735 -2.228 1.00 0.00 H new ATOM 382 N ILE A 25 3.664 5.489 -3.120 1.00 0.00 N ATOM 383 CA ILE A 25 4.293 4.209 -3.364 1.00 0.00 C ATOM 384 C ILE A 25 4.420 3.469 -2.057 1.00 0.00 C ATOM 385 O ILE A 25 4.710 4.077 -1.033 1.00 0.00 O ATOM 386 CB ILE A 25 5.707 4.355 -4.014 1.00 0.00 C ATOM 387 CG1 ILE A 25 6.619 5.276 -3.173 1.00 0.00 C ATOM 388 CG2 ILE A 25 5.601 4.853 -5.449 1.00 0.00 C ATOM 389 CD1 ILE A 25 8.042 5.377 -3.678 1.00 0.00 C ATOM 0 H ILE A 25 4.145 6.060 -2.426 1.00 0.00 H new ATOM 0 HA ILE A 25 3.666 3.658 -4.065 1.00 0.00 H new ATOM 0 HB ILE A 25 6.165 3.366 -4.035 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.183 6.275 -3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.636 4.911 -2.146 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.599 4.945 -5.877 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.018 4.145 -6.038 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.110 5.826 -5.461 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.612 6.043 -3.030 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.500 4.388 -3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.040 5.773 -4.693 1.00 0.00 H new ATOM 401 N CYS A 26 4.152 2.197 -2.063 1.00 0.00 N ATOM 402 CA CYS A 26 4.313 1.410 -0.869 1.00 0.00 C ATOM 403 C CYS A 26 5.725 0.881 -0.864 1.00 0.00 C ATOM 404 O CYS A 26 6.053 -0.093 -1.551 1.00 0.00 O ATOM 405 CB CYS A 26 3.268 0.294 -0.791 1.00 0.00 C ATOM 406 SG CYS A 26 3.088 -0.485 0.866 1.00 0.00 S ATOM 0 H CYS A 26 3.821 1.680 -2.878 1.00 0.00 H new ATOM 0 HA CYS A 26 4.150 2.020 0.019 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.302 0.699 -1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.529 -0.479 -1.513 1.00 0.00 H new ATOM 411 N GLY A 27 6.572 1.583 -0.147 1.00 0.00 N ATOM 412 CA GLY A 27 7.973 1.295 -0.142 1.00 0.00 C ATOM 413 C GLY A 27 8.336 0.141 0.751 1.00 0.00 C ATOM 414 O GLY A 27 8.353 -1.001 0.291 1.00 0.00 O ATOM 0 H GLY A 27 6.302 2.368 0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.296 1.075 -1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.519 2.182 0.181 1.00 0.00 H new ATOM 418 N PRO A 28 8.609 0.385 2.043 1.00 0.00 N ATOM 419 CA PRO A 28 9.023 -0.673 2.944 1.00 0.00 C ATOM 420 C PRO A 28 7.843 -1.558 3.332 1.00 0.00 C ATOM 421 O PRO A 28 7.693 -2.672 2.824 1.00 0.00 O ATOM 422 CB PRO A 28 9.613 0.059 4.164 1.00 0.00 C ATOM 423 CG PRO A 28 9.437 1.535 3.901 1.00 0.00 C ATOM 424 CD PRO A 28 8.503 1.683 2.728 1.00 0.00 C ATOM 0 HA PRO A 28 9.750 -1.345 2.487 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.100 -0.236 5.079 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.666 -0.190 4.294 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.029 2.034 4.780 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.398 2.002 3.686 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.482 1.885 3.050 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.801 2.506 2.078 1.00 0.00 H new ATOM 432 N PHE A 29 7.006 -1.066 4.206 1.00 0.00 N ATOM 433 CA PHE A 29 5.798 -1.767 4.568 1.00 0.00 C ATOM 434 C PHE A 29 4.626 -0.816 4.468 1.00 0.00 C ATOM 435 O PHE A 29 3.479 -1.218 4.584 1.00 0.00 O ATOM 436 CB PHE A 29 5.892 -2.321 5.998 1.00 0.00 C ATOM 437 CG PHE A 29 7.073 -3.222 6.241 1.00 0.00 C ATOM 438 CD1 PHE A 29 7.087 -4.517 5.758 1.00 0.00 C ATOM 439 CD2 PHE A 29 8.176 -2.766 6.946 1.00 0.00 C ATOM 440 CE1 PHE A 29 8.171 -5.341 5.975 1.00 0.00 C ATOM 441 CE2 PHE A 29 9.262 -3.582 7.165 1.00 0.00 C ATOM 442 CZ PHE A 29 9.260 -4.872 6.680 1.00 0.00 C ATOM 0 H PHE A 29 7.138 -0.175 4.685 1.00 0.00 H new ATOM 0 HA PHE A 29 5.661 -2.606 3.885 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.939 -1.485 6.696 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.978 -2.872 6.222 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.238 -4.888 5.203 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.183 -1.756 7.329 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.167 -6.351 5.594 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.114 -3.212 7.716 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.110 -5.515 6.852 1.00 0.00 H new ATOM 452 N VAL A 30 4.930 0.447 4.231 1.00 0.00 N ATOM 453 CA VAL A 30 3.934 1.499 4.193 1.00 0.00 C ATOM 454 C VAL A 30 4.101 2.328 2.928 1.00 0.00 C ATOM 455 O VAL A 30 5.117 2.202 2.224 1.00 0.00 O ATOM 456 CB VAL A 30 4.051 2.442 5.436 1.00 0.00 C ATOM 457 CG1 VAL A 30 3.856 1.673 6.734 1.00 0.00 C ATOM 458 CG2 VAL A 30 5.387 3.181 5.452 1.00 0.00 C ATOM 0 H VAL A 30 5.881 0.772 4.059 1.00 0.00 H new ATOM 0 HA VAL A 30 2.953 1.024 4.205 1.00 0.00 H new ATOM 0 HB VAL A 30 3.255 3.182 5.354 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.943 2.357 7.579 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.868 1.214 6.740 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.617 0.897 6.815 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.435 3.827 6.329 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.202 2.458 5.489 1.00 0.00 H new ATOM 0 HG23 VAL A 30 5.479 3.786 4.550 1.00 0.00 H new ATOM 468 N CYS A 31 3.130 3.159 2.650 1.00 0.00 N ATOM 469 CA CYS A 31 3.181 4.068 1.538 1.00 0.00 C ATOM 470 C CYS A 31 3.957 5.331 1.924 1.00 0.00 C ATOM 471 O CYS A 31 4.252 5.571 3.095 1.00 0.00 O ATOM 472 CB CYS A 31 1.760 4.358 0.985 1.00 0.00 C ATOM 473 SG CYS A 31 0.998 2.941 0.093 1.00 0.00 S ATOM 0 H CYS A 31 2.272 3.223 3.197 1.00 0.00 H new ATOM 0 HA CYS A 31 3.726 3.603 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.111 4.644 1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.812 5.213 0.311 1.00 0.00 H new ATOM 478 N VAL A 32 4.282 6.108 0.955 1.00 0.00 N ATOM 479 CA VAL A 32 5.129 7.271 1.089 1.00 0.00 C ATOM 480 C VAL A 32 5.235 7.922 -0.277 1.00 0.00 C ATOM 481 O VAL A 32 4.568 7.438 -1.220 1.00 0.00 O ATOM 482 CB VAL A 32 6.561 6.906 1.617 1.00 0.00 C ATOM 483 CG1 VAL A 32 7.259 5.886 0.716 1.00 0.00 C ATOM 484 CG2 VAL A 32 7.419 8.153 1.762 1.00 0.00 C ATOM 0 H VAL A 32 3.959 5.957 -0.001 1.00 0.00 H new ATOM 0 HA VAL A 32 4.688 7.948 1.820 1.00 0.00 H new ATOM 0 HB VAL A 32 6.433 6.450 2.599 1.00 0.00 H new ATOM 0 HG11 VAL A 32 8.247 5.662 1.118 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.667 4.971 0.675 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.361 6.297 -0.288 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.407 7.874 2.129 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.517 8.642 0.793 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.949 8.838 2.468 1.00 0.00 H new TER 494 VAL A 32