USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 CYS N :NH3+ 133:sc= 0.0319 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 100:sc= -2.21! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.672 4.487 -5.026 1.00 0.00 N ATOM 2 CA CYS A 1 -11.122 3.206 -4.513 1.00 0.00 C ATOM 3 C CYS A 1 -9.783 2.888 -5.169 1.00 0.00 C ATOM 4 O CYS A 1 -9.570 3.201 -6.344 1.00 0.00 O ATOM 5 CB CYS A 1 -12.111 2.065 -4.775 1.00 0.00 C ATOM 6 SG CYS A 1 -11.602 0.457 -4.079 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.675 4.361 -5.272 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.585 5.220 -4.294 1.00 0.00 H new ATOM 0 H3 CYS A 1 -11.142 4.778 -5.872 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.966 3.309 -3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -13.081 2.337 -4.359 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -12.245 1.956 -5.851 1.00 0.00 H new ATOM 13 N VAL A 2 -8.888 2.265 -4.395 1.00 0.00 N ATOM 14 CA VAL A 2 -7.562 1.886 -4.882 1.00 0.00 C ATOM 15 C VAL A 2 -7.329 0.397 -4.595 1.00 0.00 C ATOM 16 O VAL A 2 -6.722 0.022 -3.587 1.00 0.00 O ATOM 17 CB VAL A 2 -6.421 2.755 -4.255 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.109 2.571 -5.015 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.794 4.237 -4.227 1.00 0.00 C ATOM 0 H VAL A 2 -9.062 2.012 -3.422 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.532 2.068 -5.956 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.288 2.412 -3.229 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.334 3.186 -4.558 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.810 1.523 -4.977 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.245 2.872 -6.054 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.978 4.809 -3.785 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.973 4.586 -5.244 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.697 4.374 -3.632 1.00 0.00 H new ATOM 29 N SER A 3 -7.849 -0.443 -5.495 1.00 0.00 N ATOM 30 CA SER A 3 -7.730 -1.904 -5.381 1.00 0.00 C ATOM 31 C SER A 3 -6.327 -2.406 -5.746 1.00 0.00 C ATOM 32 O SER A 3 -5.807 -3.318 -5.098 1.00 0.00 O ATOM 33 CB SER A 3 -8.772 -2.586 -6.271 1.00 0.00 C ATOM 34 OG SER A 3 -10.087 -2.222 -5.887 1.00 0.00 O ATOM 0 H SER A 3 -8.362 -0.134 -6.320 1.00 0.00 H new ATOM 0 HA SER A 3 -7.908 -2.161 -4.337 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.604 -2.309 -7.312 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.657 -3.668 -6.207 1.00 0.00 H new ATOM 0 HG SER A 3 -10.734 -2.669 -6.472 1.00 0.00 H new ATOM 40 N SER A 4 -5.726 -1.806 -6.784 1.00 0.00 N ATOM 41 CA SER A 4 -4.387 -2.192 -7.238 1.00 0.00 C ATOM 42 C SER A 4 -3.519 -0.965 -7.500 1.00 0.00 C ATOM 43 O SER A 4 -3.940 -0.036 -8.198 1.00 0.00 O ATOM 44 CB SER A 4 -4.475 -3.046 -8.506 1.00 0.00 C ATOM 45 OG SER A 4 -5.253 -4.210 -8.285 1.00 0.00 O ATOM 0 H SER A 4 -6.149 -1.051 -7.324 1.00 0.00 H new ATOM 0 HA SER A 4 -3.924 -2.779 -6.444 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.914 -2.460 -9.313 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.473 -3.330 -8.827 1.00 0.00 H new ATOM 0 HG SER A 4 -5.295 -4.737 -9.110 1.00 0.00 H new ATOM 51 N GLY A 5 -2.309 -0.977 -6.933 1.00 0.00 N ATOM 52 CA GLY A 5 -1.375 0.128 -7.107 1.00 0.00 C ATOM 53 C GLY A 5 -0.723 0.555 -5.805 1.00 0.00 C ATOM 54 O GLY A 5 -0.916 -0.087 -4.768 1.00 0.00 O ATOM 0 H GLY A 5 -1.959 -1.739 -6.352 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.601 -0.164 -7.817 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.901 0.978 -7.541 1.00 0.00 H new ATOM 58 N ILE A 6 0.053 1.644 -5.867 1.00 0.00 N ATOM 59 CA ILE A 6 0.746 2.178 -4.689 1.00 0.00 C ATOM 60 C ILE A 6 -0.083 3.291 -4.048 1.00 0.00 C ATOM 61 O ILE A 6 -0.757 4.059 -4.740 1.00 0.00 O ATOM 62 CB ILE A 6 2.183 2.704 -5.042 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.076 1.574 -5.634 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.873 3.361 -3.832 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.255 0.338 -4.752 1.00 0.00 C ATOM 0 H ILE A 6 0.217 2.174 -6.723 1.00 0.00 H new ATOM 0 HA ILE A 6 0.862 1.360 -3.978 1.00 0.00 H new ATOM 0 HB ILE A 6 2.054 3.472 -5.805 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.648 1.259 -6.586 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.060 1.990 -5.849 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.864 3.710 -4.123 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.277 4.207 -3.488 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.967 2.632 -3.027 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.894 -0.383 -5.262 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.717 0.628 -3.808 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.282 -0.113 -4.556 1.00 0.00 H new ATOM 77 N VAL A 7 -0.014 3.355 -2.718 1.00 0.00 N ATOM 78 CA VAL A 7 -0.741 4.362 -1.946 1.00 0.00 C ATOM 79 C VAL A 7 0.144 4.972 -0.861 1.00 0.00 C ATOM 80 O VAL A 7 1.004 4.292 -0.297 1.00 0.00 O ATOM 81 CB VAL A 7 -2.043 3.796 -1.296 1.00 0.00 C ATOM 82 CG1 VAL A 7 -3.118 3.593 -2.349 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.798 2.489 -0.532 1.00 0.00 C ATOM 0 H VAL A 7 0.542 2.716 -2.150 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.029 5.136 -2.657 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.382 4.536 -0.570 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.018 3.198 -1.878 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.346 4.547 -2.825 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.763 2.888 -3.101 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.735 2.139 -0.100 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.410 1.735 -1.216 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.074 2.663 0.264 1.00 0.00 H new ATOM 93 N ASP A 8 -0.072 6.260 -0.588 1.00 0.00 N ATOM 94 CA ASP A 8 0.673 6.974 0.451 1.00 0.00 C ATOM 95 C ASP A 8 -0.092 6.908 1.781 1.00 0.00 C ATOM 96 O ASP A 8 0.230 7.615 2.744 1.00 0.00 O ATOM 97 CB ASP A 8 0.904 8.433 0.033 1.00 0.00 C ATOM 98 CG ASP A 8 1.897 8.565 -1.107 1.00 0.00 C ATOM 99 OD1 ASP A 8 1.463 8.543 -2.278 1.00 0.00 O ATOM 100 OD2 ASP A 8 3.108 8.690 -0.828 1.00 0.00 O ATOM 0 H ASP A 8 -0.761 6.833 -1.075 1.00 0.00 H new ATOM 0 HA ASP A 8 1.645 6.498 0.582 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.046 8.876 -0.265 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.265 9.000 0.891 1.00 0.00 H new ATOM 105 N ALA A 9 -1.099 6.018 1.815 1.00 0.00 N ATOM 106 CA ALA A 9 -1.954 5.826 2.989 1.00 0.00 C ATOM 107 C ALA A 9 -2.243 4.332 3.228 1.00 0.00 C ATOM 108 O ALA A 9 -1.527 3.467 2.714 1.00 0.00 O ATOM 109 CB ALA A 9 -3.250 6.620 2.812 1.00 0.00 C ATOM 0 H ALA A 9 -1.339 5.415 1.028 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.432 6.196 3.871 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.886 6.477 3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.016 7.679 2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.772 6.270 1.922 1.00 0.00 H new ATOM 115 N CYS A 10 -3.298 4.043 4.014 1.00 0.00 N ATOM 116 CA CYS A 10 -3.707 2.671 4.352 1.00 0.00 C ATOM 117 C CYS A 10 -5.198 2.637 4.682 1.00 0.00 C ATOM 118 O CYS A 10 -5.901 1.692 4.312 1.00 0.00 O ATOM 119 CB CYS A 10 -2.903 2.125 5.542 1.00 0.00 C ATOM 120 SG CYS A 10 -1.165 1.730 5.156 1.00 0.00 S ATOM 0 H CYS A 10 -3.891 4.759 4.433 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.508 2.039 3.486 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.926 2.858 6.348 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.394 1.226 5.915 1.00 0.00 H new ATOM 125 N SER A 11 -5.666 3.683 5.384 1.00 0.00 N ATOM 126 CA SER A 11 -7.075 3.815 5.768 1.00 0.00 C ATOM 127 C SER A 11 -7.902 4.417 4.628 1.00 0.00 C ATOM 128 O SER A 11 -9.125 4.257 4.587 1.00 0.00 O ATOM 129 CB SER A 11 -7.203 4.687 7.019 1.00 0.00 C ATOM 130 OG SER A 11 -6.499 4.121 8.111 1.00 0.00 O ATOM 0 H SER A 11 -5.079 4.455 5.698 1.00 0.00 H new ATOM 0 HA SER A 11 -7.460 2.818 5.983 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.817 5.685 6.811 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.255 4.801 7.280 1.00 0.00 H new ATOM 0 HG SER A 11 -6.595 4.698 8.897 1.00 0.00 H new ATOM 136 N GLU A 12 -7.213 5.109 3.705 1.00 0.00 N ATOM 137 CA GLU A 12 -7.853 5.729 2.539 1.00 0.00 C ATOM 138 C GLU A 12 -8.004 4.716 1.400 1.00 0.00 C ATOM 139 O GLU A 12 -8.899 4.848 0.560 1.00 0.00 O ATOM 140 CB GLU A 12 -7.046 6.940 2.057 1.00 0.00 C ATOM 141 CG GLU A 12 -7.147 8.151 2.974 1.00 0.00 C ATOM 142 CD GLU A 12 -6.339 9.332 2.470 1.00 0.00 C ATOM 143 OE1 GLU A 12 -6.897 10.151 1.709 1.00 0.00 O ATOM 144 OE2 GLU A 12 -5.150 9.436 2.836 1.00 0.00 O ATOM 0 H GLU A 12 -6.204 5.252 3.748 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.844 6.066 2.841 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -5.999 6.653 1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.389 7.220 1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.192 8.444 3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.801 7.877 3.971 1.00 0.00 H new ATOM 151 N CYS A 13 -7.114 3.706 1.385 1.00 0.00 N ATOM 152 CA CYS A 13 -7.144 2.640 0.371 1.00 0.00 C ATOM 153 C CYS A 13 -8.263 1.634 0.683 1.00 0.00 C ATOM 154 O CYS A 13 -8.805 1.630 1.793 1.00 0.00 O ATOM 155 CB CYS A 13 -5.785 1.929 0.314 1.00 0.00 C ATOM 156 SG CYS A 13 -5.464 1.073 -1.263 1.00 0.00 S ATOM 0 H CYS A 13 -6.363 3.608 2.068 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.346 3.088 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.996 2.661 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.731 1.205 1.127 1.00 0.00 H new ATOM 161 N CYS A 14 -8.600 0.783 -0.299 1.00 0.00 N ATOM 162 CA CYS A 14 -9.666 -0.215 -0.137 1.00 0.00 C ATOM 163 C CYS A 14 -9.164 -1.513 0.526 1.00 0.00 C ATOM 164 O CYS A 14 -9.761 -2.586 0.356 1.00 0.00 O ATOM 165 CB CYS A 14 -10.311 -0.503 -1.499 1.00 0.00 C ATOM 166 SG CYS A 14 -11.381 0.843 -2.099 1.00 0.00 S ATOM 0 H CYS A 14 -8.149 0.767 -1.214 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.415 0.201 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.525 -0.685 -2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.899 -1.418 -1.427 1.00 0.00 H new ATOM 171 N GLU A 15 -8.078 -1.398 1.301 1.00 0.00 N ATOM 172 CA GLU A 15 -7.499 -2.540 2.009 1.00 0.00 C ATOM 173 C GLU A 15 -7.486 -2.287 3.532 1.00 0.00 C ATOM 174 O GLU A 15 -6.480 -1.814 4.078 1.00 0.00 O ATOM 175 CB GLU A 15 -6.083 -2.835 1.489 1.00 0.00 C ATOM 176 CG GLU A 15 -6.011 -4.018 0.531 1.00 0.00 C ATOM 177 CD GLU A 15 -6.035 -5.360 1.242 1.00 0.00 C ATOM 178 OE1 GLU A 15 -7.143 -5.875 1.504 1.00 0.00 O ATOM 179 OE2 GLU A 15 -4.946 -5.896 1.537 1.00 0.00 O ATOM 0 H GLU A 15 -7.583 -0.519 1.452 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.120 -3.415 1.818 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.700 -1.948 0.985 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.427 -3.027 2.338 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.849 -3.967 -0.165 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.099 -3.943 -0.062 1.00 0.00 H new ATOM 186 N PRO A 16 -8.619 -2.575 4.250 1.00 0.00 N ATOM 187 CA PRO A 16 -8.714 -2.378 5.709 1.00 0.00 C ATOM 188 C PRO A 16 -8.024 -3.489 6.505 1.00 0.00 C ATOM 189 O PRO A 16 -8.198 -4.675 6.209 1.00 0.00 O ATOM 190 CB PRO A 16 -10.229 -2.395 5.988 1.00 0.00 C ATOM 191 CG PRO A 16 -10.902 -2.478 4.654 1.00 0.00 C ATOM 192 CD PRO A 16 -9.900 -3.076 3.711 1.00 0.00 C ATOM 0 HA PRO A 16 -8.218 -1.456 6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.499 -3.246 6.613 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.536 -1.496 6.523 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.799 -3.094 4.709 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.214 -1.490 4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.942 -4.165 3.710 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.064 -2.750 2.684 1.00 0.00 H new ATOM 200 N ASP A 17 -7.230 -3.082 7.518 1.00 0.00 N ATOM 201 CA ASP A 17 -6.478 -4.007 8.411 1.00 0.00 C ATOM 202 C ASP A 17 -5.387 -4.812 7.672 1.00 0.00 C ATOM 203 O ASP A 17 -4.713 -5.653 8.279 1.00 0.00 O ATOM 204 CB ASP A 17 -7.431 -4.966 9.156 1.00 0.00 C ATOM 205 CG ASP A 17 -8.306 -4.250 10.168 1.00 0.00 C ATOM 206 OD1 ASP A 17 -7.881 -4.122 11.335 1.00 0.00 O ATOM 207 OD2 ASP A 17 -9.416 -3.817 9.792 1.00 0.00 O ATOM 0 H ASP A 17 -7.088 -2.098 7.746 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.971 -3.371 9.137 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.064 -5.478 8.432 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.845 -5.732 9.665 1.00 0.00 H new ATOM 212 N LYS A 18 -5.210 -4.537 6.371 1.00 0.00 N ATOM 213 CA LYS A 18 -4.210 -5.228 5.555 1.00 0.00 C ATOM 214 C LYS A 18 -3.429 -4.228 4.695 1.00 0.00 C ATOM 215 O LYS A 18 -3.741 -4.011 3.516 1.00 0.00 O ATOM 216 CB LYS A 18 -4.872 -6.305 4.676 1.00 0.00 C ATOM 217 CG LYS A 18 -5.345 -7.527 5.451 1.00 0.00 C ATOM 218 CD LYS A 18 -5.996 -8.551 4.533 1.00 0.00 C ATOM 219 CE LYS A 18 -6.475 -9.775 5.302 1.00 0.00 C ATOM 220 NZ LYS A 18 -5.346 -10.646 5.735 1.00 0.00 N ATOM 0 H LYS A 18 -5.751 -3.837 5.863 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.507 -5.723 6.225 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.723 -5.864 4.157 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.163 -6.623 3.912 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.499 -7.983 5.965 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.056 -7.220 6.218 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.840 -8.093 4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.283 -8.858 3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.040 -9.454 6.177 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.157 -10.351 4.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.720 -11.466 6.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.821 -10.975 4.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.708 -10.106 6.354 1.00 0.00 H new ATOM 234 N CYS A 19 -2.423 -3.602 5.315 1.00 0.00 N ATOM 235 CA CYS A 19 -1.572 -2.620 4.638 1.00 0.00 C ATOM 236 C CYS A 19 -0.104 -2.841 5.004 1.00 0.00 C ATOM 237 O CYS A 19 0.277 -2.731 6.175 1.00 0.00 O ATOM 238 CB CYS A 19 -2.003 -1.192 5.006 1.00 0.00 C ATOM 239 SG CYS A 19 -1.285 0.104 3.945 1.00 0.00 S ATOM 0 H CYS A 19 -2.178 -3.760 6.292 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.685 -2.751 3.562 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.090 -1.128 4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.722 -0.995 6.041 1.00 0.00 H new ATOM 244 N ILE A 20 0.710 -3.163 3.992 1.00 0.00 N ATOM 245 CA ILE A 20 2.145 -3.403 4.190 1.00 0.00 C ATOM 246 C ILE A 20 2.979 -2.218 3.698 1.00 0.00 C ATOM 247 O ILE A 20 2.515 -1.427 2.871 1.00 0.00 O ATOM 248 CB ILE A 20 2.635 -4.723 3.513 1.00 0.00 C ATOM 249 CG1 ILE A 20 2.139 -4.867 2.060 1.00 0.00 C ATOM 250 CG2 ILE A 20 2.203 -5.928 4.334 1.00 0.00 C ATOM 251 CD1 ILE A 20 3.098 -4.308 1.028 1.00 0.00 C ATOM 0 H ILE A 20 0.399 -3.264 3.026 1.00 0.00 H new ATOM 0 HA ILE A 20 2.288 -3.515 5.265 1.00 0.00 H new ATOM 0 HB ILE A 20 3.723 -4.675 3.476 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.966 -5.922 1.848 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.179 -4.361 1.962 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.551 -6.841 3.851 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.632 -5.860 5.334 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.116 -5.948 4.407 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.680 -4.446 0.031 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.252 -3.245 1.213 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.052 -4.831 1.097 1.00 0.00 H new ATOM 263 N ILE A 21 4.209 -2.114 4.208 1.00 0.00 N ATOM 264 CA ILE A 21 5.120 -1.025 3.838 1.00 0.00 C ATOM 265 C ILE A 21 6.094 -1.489 2.745 1.00 0.00 C ATOM 266 O ILE A 21 6.997 -2.287 3.007 1.00 0.00 O ATOM 267 CB ILE A 21 5.923 -0.475 5.067 1.00 0.00 C ATOM 268 CG1 ILE A 21 5.026 -0.324 6.308 1.00 0.00 C ATOM 269 CG2 ILE A 21 6.566 0.874 4.744 1.00 0.00 C ATOM 270 CD1 ILE A 21 5.033 -1.536 7.218 1.00 0.00 C ATOM 0 H ILE A 21 4.599 -2.773 4.881 1.00 0.00 H new ATOM 0 HA ILE A 21 4.503 -0.211 3.457 1.00 0.00 H new ATOM 0 HB ILE A 21 6.704 -1.204 5.285 1.00 0.00 H new ATOM 0 HG12 ILE A 21 5.351 0.547 6.876 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.003 -0.130 5.984 1.00 0.00 H new ATOM 0 HG21 ILE A 21 7.117 1.232 5.614 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.250 0.759 3.904 1.00 0.00 H new ATOM 0 HG23 ILE A 21 5.790 1.594 4.484 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.378 -1.355 8.070 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.679 -2.407 6.667 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.047 -1.719 7.572 1.00 0.00 H new ATOM 282 N MET A 22 5.879 -0.964 1.518 1.00 0.00 N ATOM 283 CA MET A 22 6.688 -1.249 0.297 1.00 0.00 C ATOM 284 C MET A 22 6.965 -2.747 0.051 1.00 0.00 C ATOM 285 O MET A 22 7.272 -3.500 0.978 1.00 0.00 O ATOM 286 CB MET A 22 8.021 -0.444 0.278 1.00 0.00 C ATOM 287 CG MET A 22 9.000 -0.719 1.425 1.00 0.00 C ATOM 288 SD MET A 22 9.912 -2.263 1.218 1.00 0.00 S ATOM 289 CE MET A 22 10.918 -2.263 2.700 1.00 0.00 C ATOM 0 H MET A 22 5.117 -0.310 1.338 1.00 0.00 H new ATOM 0 HA MET A 22 6.059 -0.914 -0.528 1.00 0.00 H new ATOM 0 HB2 MET A 22 8.531 -0.650 -0.663 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.778 0.619 0.283 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.707 0.107 1.498 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.450 -0.752 2.365 1.00 0.00 H new ATOM 0 HE1 MET A 22 11.540 -3.158 2.718 1.00 0.00 H new ATOM 0 HE2 MET A 22 11.555 -1.378 2.708 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.272 -2.253 3.578 1.00 0.00 H new ATOM 299 N LEU A 23 6.865 -3.159 -1.220 1.00 0.00 N ATOM 300 CA LEU A 23 7.127 -4.548 -1.606 1.00 0.00 C ATOM 301 C LEU A 23 7.958 -4.625 -2.907 1.00 0.00 C ATOM 302 O LEU A 23 9.045 -5.211 -2.882 1.00 0.00 O ATOM 303 CB LEU A 23 5.812 -5.363 -1.727 1.00 0.00 C ATOM 304 CG LEU A 23 5.771 -6.418 -2.852 1.00 0.00 C ATOM 305 CD1 LEU A 23 6.257 -7.767 -2.343 1.00 0.00 C ATOM 306 CD2 LEU A 23 4.368 -6.533 -3.427 1.00 0.00 C ATOM 0 H LEU A 23 6.605 -2.550 -1.996 1.00 0.00 H new ATOM 0 HA LEU A 23 7.719 -5.000 -0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.631 -5.866 -0.777 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.988 -4.666 -1.880 1.00 0.00 H new ATOM 0 HG LEU A 23 6.441 -6.095 -3.649 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.220 -8.496 -3.152 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.283 -7.673 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.617 -8.099 -1.526 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.360 -7.282 -4.219 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.675 -6.830 -2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.062 -5.570 -3.835 1.00 0.00 H new ATOM 318 N PRO A 24 7.490 -4.049 -4.068 1.00 0.00 N ATOM 319 CA PRO A 24 8.235 -4.137 -5.323 1.00 0.00 C ATOM 320 C PRO A 24 9.254 -3.003 -5.512 1.00 0.00 C ATOM 321 O PRO A 24 9.706 -2.729 -6.630 1.00 0.00 O ATOM 322 CB PRO A 24 7.127 -4.069 -6.393 1.00 0.00 C ATOM 323 CG PRO A 24 5.867 -3.642 -5.689 1.00 0.00 C ATOM 324 CD PRO A 24 6.244 -3.281 -4.276 1.00 0.00 C ATOM 0 HA PRO A 24 8.842 -5.042 -5.367 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.391 -3.360 -7.178 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.992 -5.039 -6.872 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.414 -2.790 -6.195 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.131 -4.446 -5.697 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.405 -2.209 -4.161 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.469 -3.566 -3.564 1.00 0.00 H new ATOM 332 N THR A 25 9.618 -2.373 -4.396 1.00 0.00 N ATOM 333 CA THR A 25 10.568 -1.251 -4.388 1.00 0.00 C ATOM 334 C THR A 25 11.411 -1.247 -3.109 1.00 0.00 C ATOM 335 O THR A 25 11.066 -1.917 -2.130 1.00 0.00 O ATOM 336 CB THR A 25 9.845 0.110 -4.521 1.00 0.00 C ATOM 337 OG1 THR A 25 8.748 0.177 -3.601 1.00 0.00 O ATOM 338 CG2 THR A 25 9.339 0.339 -5.941 1.00 0.00 C ATOM 0 H THR A 25 9.266 -2.622 -3.472 1.00 0.00 H new ATOM 0 HA THR A 25 11.221 -1.389 -5.250 1.00 0.00 H new ATOM 0 HB THR A 25 10.567 0.893 -4.288 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.014 0.693 -2.811 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.837 1.305 -5.997 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.181 0.327 -6.634 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.638 -0.451 -6.209 1.00 0.00 H new ATOM 346 N TRP A 26 12.518 -0.485 -3.126 1.00 0.00 N ATOM 347 CA TRP A 26 13.433 -0.390 -1.972 1.00 0.00 C ATOM 348 C TRP A 26 12.997 0.663 -0.918 1.00 0.00 C ATOM 349 O TRP A 26 13.046 0.352 0.274 1.00 0.00 O ATOM 350 CB TRP A 26 14.892 -0.132 -2.425 1.00 0.00 C ATOM 351 CG TRP A 26 15.030 0.682 -3.687 1.00 0.00 C ATOM 352 CD1 TRP A 26 14.633 0.310 -4.939 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.608 1.991 -3.823 1.00 0.00 C ATOM 354 NE1 TRP A 26 14.889 1.309 -5.833 1.00 0.00 N ATOM 355 CE2 TRP A 26 15.500 2.349 -5.181 1.00 0.00 C ATOM 356 CE3 TRP A 26 16.198 2.899 -2.934 1.00 0.00 C ATOM 357 CZ2 TRP A 26 15.958 3.570 -5.670 1.00 0.00 C ATOM 358 CZ3 TRP A 26 16.653 4.108 -3.422 1.00 0.00 C ATOM 359 CH2 TRP A 26 16.531 4.435 -4.777 1.00 0.00 C ATOM 0 H TRP A 26 12.803 0.076 -3.929 1.00 0.00 H new ATOM 0 HA TRP A 26 13.382 -1.361 -1.480 1.00 0.00 H new ATOM 0 HB2 TRP A 26 15.422 0.379 -1.621 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.386 -1.092 -2.573 1.00 0.00 H new ATOM 0 HD1 TRP A 26 14.181 -0.639 -5.187 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.662 1.286 -6.827 1.00 0.00 H new ATOM 0 HE3 TRP A 26 16.295 2.658 -1.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 15.865 3.825 -6.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 17.111 4.814 -2.745 1.00 0.00 H new ATOM 0 HH2 TRP A 26 16.896 5.390 -5.126 1.00 0.00 H new ATOM 370 N PRO A 27 12.565 1.919 -1.299 1.00 0.00 N ATOM 371 CA PRO A 27 12.148 2.944 -0.313 1.00 0.00 C ATOM 372 C PRO A 27 10.757 2.655 0.292 1.00 0.00 C ATOM 373 O PRO A 27 10.038 1.799 -0.232 1.00 0.00 O ATOM 374 CB PRO A 27 12.117 4.250 -1.134 1.00 0.00 C ATOM 375 CG PRO A 27 12.731 3.917 -2.453 1.00 0.00 C ATOM 376 CD PRO A 27 12.449 2.463 -2.666 1.00 0.00 C ATOM 0 HA PRO A 27 12.825 2.978 0.540 1.00 0.00 H new ATOM 0 HB2 PRO A 27 11.096 4.610 -1.258 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.674 5.041 -0.632 1.00 0.00 H new ATOM 0 HG2 PRO A 27 12.300 4.522 -3.251 1.00 0.00 H new ATOM 0 HG3 PRO A 27 13.803 4.113 -2.448 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.457 2.298 -3.087 1.00 0.00 H new ATOM 0 HD3 PRO A 27 13.165 2.005 -3.348 1.00 0.00 H new ATOM 384 N PRO A 28 10.343 3.358 1.403 1.00 0.00 N ATOM 385 CA PRO A 28 9.023 3.132 2.045 1.00 0.00 C ATOM 386 C PRO A 28 7.836 3.468 1.134 1.00 0.00 C ATOM 387 O PRO A 28 7.724 4.587 0.620 1.00 0.00 O ATOM 388 CB PRO A 28 9.039 4.070 3.263 1.00 0.00 C ATOM 389 CG PRO A 28 10.471 4.408 3.487 1.00 0.00 C ATOM 390 CD PRO A 28 11.107 4.404 2.129 1.00 0.00 C ATOM 0 HA PRO A 28 8.889 2.080 2.296 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.449 4.967 3.075 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.609 3.583 4.139 1.00 0.00 H new ATOM 0 HG2 PRO A 28 10.573 5.383 3.964 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.947 3.680 4.144 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.024 5.375 1.642 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.169 4.164 2.182 1.00 0.00 H new ATOM 398 N ARG A 29 6.961 2.470 0.938 1.00 0.00 N ATOM 399 CA ARG A 29 5.762 2.610 0.098 1.00 0.00 C ATOM 400 C ARG A 29 4.606 1.776 0.682 1.00 0.00 C ATOM 401 O ARG A 29 4.628 1.431 1.868 1.00 0.00 O ATOM 402 CB ARG A 29 6.059 2.200 -1.365 1.00 0.00 C ATOM 403 CG ARG A 29 6.930 3.195 -2.121 1.00 0.00 C ATOM 404 CD ARG A 29 7.073 2.810 -3.584 1.00 0.00 C ATOM 405 NE ARG A 29 7.902 3.766 -4.325 1.00 0.00 N ATOM 406 CZ ARG A 29 8.053 3.774 -5.658 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.435 2.880 -6.427 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.829 4.689 -6.223 1.00 0.00 N ATOM 0 H ARG A 29 7.064 1.545 1.356 1.00 0.00 H new ATOM 0 HA ARG A 29 5.463 3.658 0.092 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.551 1.227 -1.366 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.115 2.081 -1.897 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.494 4.191 -2.047 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.916 3.243 -1.658 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.514 1.816 -3.656 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.086 2.755 -4.043 1.00 0.00 H new ATOM 0 HE ARG A 29 8.400 4.476 -3.788 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.834 2.173 -6.004 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.563 2.903 -7.439 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.306 5.380 -5.645 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.949 4.701 -7.236 1.00 0.00 H new ATOM 422 N TYR A 30 3.596 1.466 -0.153 1.00 0.00 N ATOM 423 CA TYR A 30 2.412 0.687 0.257 1.00 0.00 C ATOM 424 C TYR A 30 1.765 0.032 -0.961 1.00 0.00 C ATOM 425 O TYR A 30 1.813 0.585 -2.064 1.00 0.00 O ATOM 426 CB TYR A 30 1.356 1.573 0.948 1.00 0.00 C ATOM 427 CG TYR A 30 1.776 2.141 2.289 1.00 0.00 C ATOM 428 CD1 TYR A 30 2.259 3.439 2.390 1.00 0.00 C ATOM 429 CD2 TYR A 30 1.684 1.384 3.450 1.00 0.00 C ATOM 430 CE1 TYR A 30 2.639 3.967 3.608 1.00 0.00 C ATOM 431 CE2 TYR A 30 2.062 1.904 4.673 1.00 0.00 C ATOM 432 CZ TYR A 30 2.539 3.195 4.747 1.00 0.00 C ATOM 433 OH TYR A 30 2.917 3.717 5.963 1.00 0.00 O ATOM 0 H TYR A 30 3.578 1.749 -1.133 1.00 0.00 H new ATOM 0 HA TYR A 30 2.756 -0.070 0.962 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.105 2.399 0.283 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.447 0.988 1.087 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.339 4.046 1.500 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.311 0.372 3.396 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.012 4.979 3.669 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.984 1.302 5.566 1.00 0.00 H new ATOM 0 HH TYR A 30 2.783 3.045 6.663 1.00 0.00 H new ATOM 443 N VAL A 31 1.158 -1.141 -0.755 1.00 0.00 N ATOM 444 CA VAL A 31 0.485 -1.872 -1.838 1.00 0.00 C ATOM 445 C VAL A 31 -0.907 -2.322 -1.384 1.00 0.00 C ATOM 446 O VAL A 31 -1.105 -2.671 -0.216 1.00 0.00 O ATOM 447 CB VAL A 31 1.297 -3.116 -2.328 1.00 0.00 C ATOM 448 CG1 VAL A 31 0.741 -3.660 -3.644 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.779 -2.795 -2.494 1.00 0.00 C ATOM 0 H VAL A 31 1.118 -1.606 0.152 1.00 0.00 H new ATOM 0 HA VAL A 31 0.405 -1.182 -2.678 1.00 0.00 H new ATOM 0 HB VAL A 31 1.193 -3.879 -1.557 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.327 -4.524 -3.957 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.298 -3.958 -3.504 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.797 -2.887 -4.410 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.308 -3.685 -2.835 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.899 -1.998 -3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.191 -2.473 -1.538 1.00 0.00 H new ATOM 459 N CYS A 32 -1.856 -2.306 -2.323 1.00 0.00 N ATOM 460 CA CYS A 32 -3.233 -2.715 -2.053 1.00 0.00 C ATOM 461 C CYS A 32 -3.658 -3.827 -3.008 1.00 0.00 C ATOM 462 O CYS A 32 -3.361 -3.770 -4.205 1.00 0.00 O ATOM 463 CB CYS A 32 -4.181 -1.520 -2.179 1.00 0.00 C ATOM 464 SG CYS A 32 -4.067 -0.326 -0.804 1.00 0.00 S ATOM 0 H CYS A 32 -1.692 -2.011 -3.285 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.284 -3.094 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.971 -1.001 -3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.205 -1.888 -2.242 1.00 0.00 H new ATOM 469 N SER A 33 -4.350 -4.838 -2.465 1.00 0.00 N ATOM 470 CA SER A 33 -4.815 -5.983 -3.260 1.00 0.00 C ATOM 471 C SER A 33 -6.302 -6.277 -3.030 1.00 0.00 C ATOM 472 O SER A 33 -6.794 -7.362 -3.360 1.00 0.00 O ATOM 473 CB SER A 33 -3.978 -7.215 -2.923 1.00 0.00 C ATOM 474 OG SER A 33 -2.639 -7.064 -3.362 1.00 0.00 O ATOM 0 H SER A 33 -4.600 -4.886 -1.477 1.00 0.00 H new ATOM 0 HA SER A 33 -4.693 -5.730 -4.313 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.993 -7.384 -1.846 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.419 -8.096 -3.390 1.00 0.00 H new ATOM 0 HG SER A 33 -2.127 -7.867 -3.131 1.00 0.00 H new ATOM 480 N VAL A 34 -6.999 -5.278 -2.480 1.00 0.00 N ATOM 481 CA VAL A 34 -8.451 -5.323 -2.161 1.00 0.00 C ATOM 482 C VAL A 34 -8.861 -6.607 -1.389 1.00 0.00 C ATOM 483 O VAL A 34 -9.106 -6.500 -0.169 1.00 0.00 O ATOM 484 CB VAL A 34 -9.351 -5.066 -3.434 1.00 0.00 C ATOM 485 CG1 VAL A 34 -9.309 -6.200 -4.462 1.00 0.00 C ATOM 486 CG2 VAL A 34 -10.795 -4.758 -3.039 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.927 -7.691 -2.006 1.00 0.00 O ATOM 0 H VAL A 34 -6.568 -4.387 -2.233 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.637 -4.495 -1.477 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.918 -4.193 -3.923 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.952 -5.950 -5.306 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.286 -6.336 -4.812 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.660 -7.123 -4.000 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -11.389 -4.586 -3.937 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -11.209 -5.601 -2.486 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -10.818 -3.867 -2.412 1.00 0.00 H new TER 497 VAL A 34