USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 1 CYS SG : rot 4:sc= 0.42 USER MOD Set 1.2: A 3 LYS NZ :NH3+ -126:sc= 1.16 (180deg=1.16) USER MOD Single : A 1 CYS N :NH3+ -114:sc= -0.35 (180deg=-2.05!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.00876 USER MOD Single : A 18 CYS SG : rot -10:sc= -0.178 USER MOD Single : A 23 ASN : amide:sc= -1.71 K(o=-1.7,f=-4.2!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.620 6.079 -5.826 1.00 0.00 N ATOM 2 CA CYS A 1 4.803 5.221 -7.005 1.00 0.00 C ATOM 3 C CYS A 1 5.382 3.846 -6.647 1.00 0.00 C ATOM 4 O CYS A 1 6.573 3.587 -6.843 1.00 0.00 O ATOM 5 CB CYS A 1 5.653 5.920 -8.087 1.00 0.00 C ATOM 6 SG CYS A 1 7.280 6.505 -7.548 1.00 0.00 S ATOM 0 H1 CYS A 1 3.605 6.250 -5.675 1.00 0.00 H new ATOM 0 HA CYS A 1 3.810 5.047 -7.419 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.793 5.228 -8.917 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.090 6.770 -8.472 1.00 0.00 H new ATOM 0 HG CYS A 1 7.483 6.148 -6.315 1.00 0.00 H new ATOM 12 N PRO A 2 4.536 2.940 -6.123 1.00 0.00 N ATOM 13 CA PRO A 2 4.954 1.584 -5.750 1.00 0.00 C ATOM 14 C PRO A 2 5.404 0.782 -6.969 1.00 0.00 C ATOM 15 O PRO A 2 4.727 0.765 -7.994 1.00 0.00 O ATOM 16 CB PRO A 2 3.692 0.960 -5.137 1.00 0.00 C ATOM 17 CG PRO A 2 2.788 2.109 -4.841 1.00 0.00 C ATOM 18 CD PRO A 2 3.105 3.156 -5.867 1.00 0.00 C ATOM 0 HA PRO A 2 5.803 1.592 -5.067 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.224 0.259 -5.829 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.929 0.403 -4.231 1.00 0.00 H new ATOM 0 HG2 PRO A 2 1.742 1.808 -4.900 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.955 2.487 -3.832 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.509 3.030 -6.771 1.00 0.00 H new ATOM 0 HD3 PRO A 2 2.908 4.161 -5.493 1.00 0.00 H new ATOM 26 N LYS A 3 6.557 0.139 -6.856 1.00 0.00 N ATOM 27 CA LYS A 3 7.105 -0.648 -7.959 1.00 0.00 C ATOM 28 C LYS A 3 6.467 -2.031 -8.025 1.00 0.00 C ATOM 29 O LYS A 3 6.124 -2.517 -9.100 1.00 0.00 O ATOM 30 CB LYS A 3 8.631 -0.769 -7.837 1.00 0.00 C ATOM 31 CG LYS A 3 9.393 0.480 -8.272 1.00 0.00 C ATOM 32 CD LYS A 3 9.083 1.674 -7.384 1.00 0.00 C ATOM 33 CE LYS A 3 9.692 2.957 -7.926 1.00 0.00 C ATOM 34 NZ LYS A 3 9.229 4.150 -7.165 1.00 0.00 N ATOM 0 H LYS A 3 7.133 0.145 -6.014 1.00 0.00 H new ATOM 0 HA LYS A 3 6.870 -0.124 -8.885 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.885 -0.994 -6.801 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.967 -1.614 -8.438 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.464 0.278 -8.248 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.137 0.720 -9.304 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.003 1.793 -7.299 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.463 1.488 -6.380 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.779 2.893 -7.877 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.427 3.070 -8.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.829 4.848 -7.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.501 3.864 -6.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.033 4.573 -6.659 1.00 0.00 H new ATOM 48 N ILE A 4 6.310 -2.661 -6.872 1.00 0.00 N ATOM 49 CA ILE A 4 5.715 -3.989 -6.807 1.00 0.00 C ATOM 50 C ILE A 4 4.198 -3.879 -6.665 1.00 0.00 C ATOM 51 O ILE A 4 3.621 -4.231 -5.631 1.00 0.00 O ATOM 52 CB ILE A 4 6.304 -4.825 -5.645 1.00 0.00 C ATOM 53 CG1 ILE A 4 7.835 -4.750 -5.657 1.00 0.00 C ATOM 54 CG2 ILE A 4 5.850 -6.278 -5.744 1.00 0.00 C ATOM 55 CD1 ILE A 4 8.464 -5.246 -6.945 1.00 0.00 C ATOM 0 H ILE A 4 6.585 -2.276 -5.969 1.00 0.00 H new ATOM 0 HA ILE A 4 5.953 -4.505 -7.737 1.00 0.00 H new ATOM 0 HB ILE A 4 5.938 -4.410 -4.706 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.140 -3.717 -5.489 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.224 -5.336 -4.825 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.275 -6.849 -4.918 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.762 -6.323 -5.695 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.188 -6.701 -6.690 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.549 -5.161 -6.876 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.191 -6.289 -7.105 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.105 -4.645 -7.780 1.00 0.00 H new ATOM 67 N LEU A 5 3.569 -3.368 -7.713 1.00 0.00 N ATOM 68 CA LEU A 5 2.125 -3.182 -7.740 1.00 0.00 C ATOM 69 C LEU A 5 1.401 -4.526 -7.703 1.00 0.00 C ATOM 70 O LEU A 5 1.747 -5.455 -8.433 1.00 0.00 O ATOM 71 CB LEU A 5 1.718 -2.401 -8.994 1.00 0.00 C ATOM 72 CG LEU A 5 0.230 -2.053 -9.092 1.00 0.00 C ATOM 73 CD1 LEU A 5 -0.173 -1.097 -7.980 1.00 0.00 C ATOM 74 CD2 LEU A 5 -0.085 -1.453 -10.454 1.00 0.00 C ATOM 0 H LEU A 5 4.043 -3.071 -8.566 1.00 0.00 H new ATOM 0 HA LEU A 5 1.838 -2.614 -6.855 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.294 -1.476 -9.029 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.997 -2.984 -9.872 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.346 -2.971 -8.977 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.234 -0.863 -8.068 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.017 -1.563 -7.013 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.409 -0.179 -8.061 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.146 -1.211 -10.508 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.502 -0.546 -10.596 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.164 -2.172 -11.235 1.00 0.00 H new ATOM 86 N LYS A 6 0.393 -4.622 -6.849 1.00 0.00 N ATOM 87 CA LYS A 6 -0.383 -5.843 -6.714 1.00 0.00 C ATOM 88 C LYS A 6 -1.806 -5.516 -6.280 1.00 0.00 C ATOM 89 O LYS A 6 -2.024 -4.625 -5.460 1.00 0.00 O ATOM 90 CB LYS A 6 0.286 -6.794 -5.718 1.00 0.00 C ATOM 91 CG LYS A 6 0.533 -6.175 -4.353 1.00 0.00 C ATOM 92 CD LYS A 6 1.353 -7.090 -3.461 1.00 0.00 C ATOM 93 CE LYS A 6 2.757 -7.285 -4.006 1.00 0.00 C ATOM 94 NZ LYS A 6 3.576 -8.158 -3.126 1.00 0.00 N ATOM 0 H LYS A 6 0.093 -3.864 -6.236 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.425 -6.342 -7.682 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.339 -7.679 -5.598 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.237 -7.130 -6.132 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.052 -5.224 -4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.422 -5.959 -3.873 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.406 -6.669 -2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.857 -8.057 -3.375 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.702 -7.723 -5.003 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.244 -6.315 -4.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.527 -8.266 -3.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.650 -7.728 -2.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.125 -9.092 -3.047 1.00 0.00 H new ATOM 108 N LYS A 7 -2.763 -6.231 -6.854 1.00 0.00 N ATOM 109 CA LYS A 7 -4.175 -6.025 -6.553 1.00 0.00 C ATOM 110 C LYS A 7 -4.601 -6.797 -5.307 1.00 0.00 C ATOM 111 O LYS A 7 -4.082 -7.878 -5.025 1.00 0.00 O ATOM 112 CB LYS A 7 -5.056 -6.425 -7.750 1.00 0.00 C ATOM 113 CG LYS A 7 -4.942 -7.889 -8.170 1.00 0.00 C ATOM 114 CD LYS A 7 -3.709 -8.146 -9.026 1.00 0.00 C ATOM 115 CE LYS A 7 -3.629 -9.597 -9.472 1.00 0.00 C ATOM 116 NZ LYS A 7 -2.442 -9.850 -10.336 1.00 0.00 N ATOM 0 H LYS A 7 -2.586 -6.967 -7.538 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.312 -4.962 -6.356 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.096 -6.212 -7.504 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.795 -5.796 -8.601 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.903 -8.519 -7.281 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.835 -8.177 -8.725 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.731 -7.497 -9.901 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.813 -7.889 -8.461 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.584 -10.244 -8.596 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.536 -9.860 -10.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.425 -10.851 -10.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.497 -9.252 -11.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.574 -9.624 -9.809 1.00 0.00 H new ATOM 130 N CYS A 8 -5.551 -6.229 -4.579 1.00 0.00 N ATOM 131 CA CYS A 8 -6.077 -6.834 -3.362 1.00 0.00 C ATOM 132 C CYS A 8 -7.555 -6.494 -3.202 1.00 0.00 C ATOM 133 O CYS A 8 -7.979 -5.391 -3.532 1.00 0.00 O ATOM 134 CB CYS A 8 -5.291 -6.346 -2.138 1.00 0.00 C ATOM 135 SG CYS A 8 -4.928 -4.552 -2.130 1.00 0.00 S ATOM 0 H CYS A 8 -5.980 -5.334 -4.815 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.968 -7.916 -3.438 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.855 -6.593 -1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.350 -6.894 -2.085 1.00 0.00 H new ATOM 140 N ARG A 9 -8.344 -7.436 -2.692 1.00 0.00 N ATOM 141 CA ARG A 9 -9.773 -7.184 -2.495 1.00 0.00 C ATOM 142 C ARG A 9 -10.053 -6.980 -1.010 1.00 0.00 C ATOM 143 O ARG A 9 -11.198 -6.993 -0.558 1.00 0.00 O ATOM 144 CB ARG A 9 -10.647 -8.319 -3.071 1.00 0.00 C ATOM 145 CG ARG A 9 -10.744 -9.568 -2.201 1.00 0.00 C ATOM 146 CD ARG A 9 -9.476 -10.397 -2.248 1.00 0.00 C ATOM 147 NE ARG A 9 -9.293 -11.074 -3.533 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.167 -11.697 -3.885 1.00 0.00 C ATOM 149 NH1 ARG A 9 -7.084 -11.592 -3.122 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.113 -12.386 -5.021 1.00 0.00 N ATOM 0 H ARG A 9 -8.029 -8.365 -2.412 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.038 -6.278 -3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.653 -7.933 -3.238 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.249 -8.604 -4.045 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.948 -9.276 -1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.586 -10.176 -2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.618 -9.753 -2.055 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.502 -11.140 -1.451 1.00 0.00 H new ATOM 0 HE ARG A 9 -10.069 -11.069 -4.195 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.114 -11.035 -2.268 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.223 -12.068 -3.391 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.933 -12.439 -5.625 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.251 -12.862 -5.289 1.00 0.00 H new ATOM 164 N ARG A 10 -8.974 -6.782 -0.268 1.00 0.00 N ATOM 165 CA ARG A 10 -9.019 -6.556 1.168 1.00 0.00 C ATOM 166 C ARG A 10 -7.638 -6.171 1.643 1.00 0.00 C ATOM 167 O ARG A 10 -6.645 -6.454 0.975 1.00 0.00 O ATOM 168 CB ARG A 10 -9.484 -7.796 1.930 1.00 0.00 C ATOM 169 CG ARG A 10 -8.715 -9.046 1.556 1.00 0.00 C ATOM 170 CD ARG A 10 -9.061 -10.228 2.439 1.00 0.00 C ATOM 171 NE ARG A 10 -8.178 -11.357 2.166 1.00 0.00 N ATOM 172 CZ ARG A 10 -8.231 -12.528 2.789 1.00 0.00 C ATOM 173 NH1 ARG A 10 -9.141 -12.747 3.734 1.00 0.00 N ATOM 174 NH2 ARG A 10 -7.365 -13.481 2.465 1.00 0.00 N ATOM 0 H ARG A 10 -8.029 -6.774 -0.652 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.737 -5.759 1.363 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.379 -7.618 3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.544 -7.958 1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.924 -9.300 0.517 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.646 -8.845 1.626 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.978 -9.941 3.487 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.097 -10.522 2.271 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.468 -11.238 1.443 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.804 -12.013 3.984 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.176 -13.649 4.209 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.666 -13.310 1.742 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.399 -14.384 2.939 1.00 0.00 H new ATOM 188 N ASP A 11 -7.583 -5.523 2.786 1.00 0.00 N ATOM 189 CA ASP A 11 -6.314 -5.078 3.352 1.00 0.00 C ATOM 190 C ASP A 11 -5.423 -6.258 3.734 1.00 0.00 C ATOM 191 O ASP A 11 -4.214 -6.223 3.527 1.00 0.00 O ATOM 192 CB ASP A 11 -6.555 -4.186 4.567 1.00 0.00 C ATOM 193 CG ASP A 11 -5.279 -3.523 5.042 1.00 0.00 C ATOM 194 OD1 ASP A 11 -4.630 -2.838 4.221 1.00 0.00 O ATOM 195 OD2 ASP A 11 -4.938 -3.684 6.228 1.00 0.00 O ATOM 0 H ASP A 11 -8.401 -5.289 3.348 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.796 -4.503 2.585 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.290 -3.421 4.316 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.978 -4.781 5.376 1.00 0.00 H new ATOM 200 N SER A 12 -6.037 -7.297 4.289 1.00 0.00 N ATOM 201 CA SER A 12 -5.321 -8.499 4.720 1.00 0.00 C ATOM 202 C SER A 12 -4.539 -9.167 3.583 1.00 0.00 C ATOM 203 O SER A 12 -3.640 -9.967 3.833 1.00 0.00 O ATOM 204 CB SER A 12 -6.314 -9.489 5.320 1.00 0.00 C ATOM 205 OG SER A 12 -7.202 -8.831 6.210 1.00 0.00 O ATOM 0 H SER A 12 -7.043 -7.333 4.454 1.00 0.00 H new ATOM 0 HA SER A 12 -4.589 -8.192 5.467 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.881 -9.971 4.524 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.776 -10.275 5.850 1.00 0.00 H new ATOM 0 HG SER A 12 -7.832 -9.482 6.584 1.00 0.00 H new ATOM 211 N ASP A 13 -4.878 -8.834 2.342 1.00 0.00 N ATOM 212 CA ASP A 13 -4.191 -9.399 1.181 1.00 0.00 C ATOM 213 C ASP A 13 -2.777 -8.849 1.078 1.00 0.00 C ATOM 214 O ASP A 13 -1.916 -9.433 0.420 1.00 0.00 O ATOM 215 CB ASP A 13 -4.936 -9.066 -0.112 1.00 0.00 C ATOM 216 CG ASP A 13 -6.138 -9.945 -0.368 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.342 -10.935 0.366 1.00 0.00 O ATOM 218 OD2 ASP A 13 -6.890 -9.649 -1.320 1.00 0.00 O ATOM 0 H ASP A 13 -5.623 -8.177 2.112 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.161 -10.480 1.315 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.260 -8.026 -0.076 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.246 -9.156 -0.951 1.00 0.00 H new ATOM 223 N CYS A 14 -2.551 -7.711 1.711 1.00 0.00 N ATOM 224 CA CYS A 14 -1.252 -7.075 1.669 1.00 0.00 C ATOM 225 C CYS A 14 -0.540 -7.236 3.008 1.00 0.00 C ATOM 226 O CYS A 14 -1.164 -7.163 4.065 1.00 0.00 O ATOM 227 CB CYS A 14 -1.407 -5.591 1.320 1.00 0.00 C ATOM 228 SG CYS A 14 -0.010 -4.902 0.369 1.00 0.00 S ATOM 0 H CYS A 14 -3.251 -7.211 2.259 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.649 -7.555 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.324 -5.457 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.521 -5.021 2.242 1.00 0.00 H new ATOM 233 N PRO A 15 0.782 -7.460 2.982 1.00 0.00 N ATOM 234 CA PRO A 15 1.578 -7.623 4.198 1.00 0.00 C ATOM 235 C PRO A 15 1.661 -6.322 4.987 1.00 0.00 C ATOM 236 O PRO A 15 1.459 -5.246 4.431 1.00 0.00 O ATOM 237 CB PRO A 15 2.957 -8.027 3.675 1.00 0.00 C ATOM 238 CG PRO A 15 3.009 -7.472 2.297 1.00 0.00 C ATOM 239 CD PRO A 15 1.604 -7.559 1.767 1.00 0.00 C ATOM 0 HA PRO A 15 1.148 -8.355 4.882 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.753 -7.619 4.298 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.079 -9.110 3.672 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.361 -6.440 2.304 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.698 -8.040 1.672 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.387 -6.752 1.067 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.430 -8.496 1.238 1.00 0.00 H new ATOM 247 N GLY A 16 1.960 -6.438 6.279 1.00 0.00 N ATOM 248 CA GLY A 16 2.061 -5.277 7.165 1.00 0.00 C ATOM 249 C GLY A 16 2.975 -4.169 6.657 1.00 0.00 C ATOM 250 O GLY A 16 2.912 -3.044 7.143 1.00 0.00 O ATOM 0 H GLY A 16 2.138 -7.330 6.740 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.063 -4.865 7.318 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.421 -5.610 8.138 1.00 0.00 H new ATOM 254 N ALA A 17 3.822 -4.487 5.684 1.00 0.00 N ATOM 255 CA ALA A 17 4.742 -3.511 5.109 1.00 0.00 C ATOM 256 C ALA A 17 3.991 -2.419 4.345 1.00 0.00 C ATOM 257 O ALA A 17 4.495 -1.314 4.174 1.00 0.00 O ATOM 258 CB ALA A 17 5.738 -4.206 4.193 1.00 0.00 C ATOM 0 H ALA A 17 3.891 -5.419 5.275 1.00 0.00 H new ATOM 0 HA ALA A 17 5.282 -3.035 5.927 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.419 -3.468 3.770 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.307 -4.940 4.764 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.202 -4.709 3.388 1.00 0.00 H new ATOM 264 N CYS A 18 2.785 -2.737 3.889 1.00 0.00 N ATOM 265 CA CYS A 18 1.969 -1.787 3.146 1.00 0.00 C ATOM 266 C CYS A 18 0.499 -1.973 3.498 1.00 0.00 C ATOM 267 O CYS A 18 0.157 -2.798 4.340 1.00 0.00 O ATOM 268 CB CYS A 18 2.167 -1.976 1.639 1.00 0.00 C ATOM 269 SG CYS A 18 3.889 -1.881 1.092 1.00 0.00 S ATOM 0 H CYS A 18 2.350 -3.650 4.022 1.00 0.00 H new ATOM 0 HA CYS A 18 2.279 -0.778 3.419 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.760 -2.945 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.589 -1.218 1.111 1.00 0.00 H new ATOM 0 HG CYS A 18 4.631 -1.446 2.067 1.00 0.00 H new ATOM 275 N ILE A 19 -0.363 -1.209 2.848 1.00 0.00 N ATOM 276 CA ILE A 19 -1.800 -1.295 3.092 1.00 0.00 C ATOM 277 C ILE A 19 -2.561 -1.363 1.776 1.00 0.00 C ATOM 278 O ILE A 19 -2.106 -0.830 0.762 1.00 0.00 O ATOM 279 CB ILE A 19 -2.323 -0.096 3.915 1.00 0.00 C ATOM 280 CG1 ILE A 19 -1.914 1.228 3.256 1.00 0.00 C ATOM 281 CG2 ILE A 19 -1.816 -0.167 5.350 1.00 0.00 C ATOM 282 CD1 ILE A 19 -2.452 2.455 3.961 1.00 0.00 C ATOM 0 H ILE A 19 -0.096 -0.520 2.145 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.968 -2.205 3.667 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.412 -0.143 3.938 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.826 1.286 3.225 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.263 1.232 2.223 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.195 0.686 5.913 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.163 -1.091 5.813 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.726 -0.147 5.352 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.120 3.351 3.436 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.541 2.422 3.969 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.082 2.477 4.986 1.00 0.00 H new ATOM 294 N CYS A 20 -3.714 -2.010 1.787 1.00 0.00 N ATOM 295 CA CYS A 20 -4.524 -2.125 0.580 1.00 0.00 C ATOM 296 C CYS A 20 -5.355 -0.858 0.397 1.00 0.00 C ATOM 297 O CYS A 20 -6.117 -0.464 1.281 1.00 0.00 O ATOM 298 CB CYS A 20 -5.425 -3.362 0.645 1.00 0.00 C ATOM 299 SG CYS A 20 -6.327 -3.733 -0.901 1.00 0.00 S ATOM 0 H CYS A 20 -4.111 -2.462 2.611 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.863 -2.241 -0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.815 -4.226 0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.149 -3.225 1.448 1.00 0.00 H new ATOM 304 N ARG A 21 -5.188 -0.214 -0.746 1.00 0.00 N ATOM 305 CA ARG A 21 -5.903 1.018 -1.048 1.00 0.00 C ATOM 306 C ARG A 21 -7.322 0.725 -1.519 1.00 0.00 C ATOM 307 O ARG A 21 -7.648 -0.405 -1.876 1.00 0.00 O ATOM 308 CB ARG A 21 -5.159 1.814 -2.120 1.00 0.00 C ATOM 309 CG ARG A 21 -3.656 1.889 -1.890 1.00 0.00 C ATOM 310 CD ARG A 21 -2.916 2.289 -3.156 1.00 0.00 C ATOM 311 NE ARG A 21 -3.124 3.695 -3.508 1.00 0.00 N ATOM 312 CZ ARG A 21 -2.721 4.239 -4.657 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.142 3.482 -5.585 1.00 0.00 N ATOM 314 NH2 ARG A 21 -2.906 5.536 -4.882 1.00 0.00 N ATOM 0 H ARG A 21 -4.559 -0.526 -1.486 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.956 1.608 -0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.347 1.361 -3.093 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.564 2.825 -2.156 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.444 2.610 -1.100 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.291 0.922 -1.545 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.850 2.105 -3.023 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.248 1.659 -3.981 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.605 4.293 -2.836 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.006 2.485 -5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.834 3.899 -6.464 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.357 6.117 -4.175 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.597 5.950 -5.761 1.00 0.00 H new ATOM 328 N GLY A 22 -8.152 1.760 -1.519 1.00 0.00 N ATOM 329 CA GLY A 22 -9.538 1.626 -1.944 1.00 0.00 C ATOM 330 C GLY A 22 -9.683 1.193 -3.391 1.00 0.00 C ATOM 331 O GLY A 22 -10.702 0.628 -3.775 1.00 0.00 O ATOM 0 H GLY A 22 -7.889 2.702 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.039 0.900 -1.303 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.047 2.580 -1.805 1.00 0.00 H new ATOM 335 N ASN A 23 -8.659 1.462 -4.195 1.00 0.00 N ATOM 336 CA ASN A 23 -8.674 1.094 -5.611 1.00 0.00 C ATOM 337 C ASN A 23 -8.406 -0.396 -5.807 1.00 0.00 C ATOM 338 O ASN A 23 -8.458 -0.897 -6.929 1.00 0.00 O ATOM 339 CB ASN A 23 -7.664 1.928 -6.410 1.00 0.00 C ATOM 340 CG ASN A 23 -6.333 2.104 -5.701 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.677 1.142 -5.316 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.925 3.353 -5.527 1.00 0.00 N ATOM 0 H ASN A 23 -7.807 1.934 -3.892 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.674 1.308 -5.988 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.493 1.451 -7.375 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.093 2.910 -6.611 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.038 3.539 -5.059 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.498 4.128 -5.861 1.00 0.00 H new ATOM 349 N GLY A 24 -8.142 -1.100 -4.713 1.00 0.00 N ATOM 350 CA GLY A 24 -7.894 -2.525 -4.785 1.00 0.00 C ATOM 351 C GLY A 24 -6.460 -2.871 -5.132 1.00 0.00 C ATOM 352 O GLY A 24 -6.205 -3.857 -5.825 1.00 0.00 O ATOM 0 H GLY A 24 -8.095 -0.706 -3.773 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.148 -2.979 -3.827 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.556 -2.964 -5.531 1.00 0.00 H new ATOM 356 N TYR A 25 -5.520 -2.084 -4.630 1.00 0.00 N ATOM 357 CA TYR A 25 -4.099 -2.329 -4.865 1.00 0.00 C ATOM 358 C TYR A 25 -3.306 -1.922 -3.640 1.00 0.00 C ATOM 359 O TYR A 25 -3.723 -1.049 -2.884 1.00 0.00 O ATOM 360 CB TYR A 25 -3.550 -1.564 -6.074 1.00 0.00 C ATOM 361 CG TYR A 25 -4.213 -1.889 -7.396 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.380 -1.252 -7.794 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.655 -2.830 -8.253 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.976 -1.546 -9.005 1.00 0.00 C ATOM 365 CE2 TYR A 25 -4.244 -3.128 -9.465 1.00 0.00 C ATOM 366 CZ TYR A 25 -5.405 -2.485 -9.836 1.00 0.00 C ATOM 367 OH TYR A 25 -5.995 -2.781 -11.042 1.00 0.00 O ATOM 0 H TYR A 25 -5.714 -1.265 -4.054 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.995 -3.394 -5.071 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.655 -0.495 -5.886 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.483 -1.770 -6.160 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.830 -0.514 -7.146 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.745 -3.336 -7.966 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.885 -1.042 -9.299 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.797 -3.862 -10.120 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.466 -3.462 -11.507 1.00 0.00 H new ATOM 377 N CYS A 26 -2.164 -2.549 -3.457 1.00 0.00 N ATOM 378 CA CYS A 26 -1.299 -2.251 -2.322 1.00 0.00 C ATOM 379 C CYS A 26 -0.699 -0.856 -2.436 1.00 0.00 C ATOM 380 O CYS A 26 -0.405 -0.372 -3.533 1.00 0.00 O ATOM 381 CB CYS A 26 -0.175 -3.280 -2.195 1.00 0.00 C ATOM 382 SG CYS A 26 -0.698 -4.899 -1.543 1.00 0.00 S ATOM 0 H CYS A 26 -1.806 -3.273 -4.080 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.921 -2.296 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.277 -3.427 -3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.599 -2.874 -1.544 1.00 0.00 H new ATOM 387 N GLY A 27 -0.522 -0.218 -1.294 1.00 0.00 N ATOM 388 CA GLY A 27 0.041 1.106 -1.250 1.00 0.00 C ATOM 389 C GLY A 27 0.901 1.293 -0.023 1.00 0.00 C ATOM 390 O GLY A 27 0.588 0.759 1.045 1.00 0.00 O ATOM 0 H GLY A 27 -0.764 -0.604 -0.382 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.638 1.280 -2.145 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.760 1.845 -1.252 1.00 0.00 H new ATOM 394 N SER A 28 1.988 2.028 -0.189 1.00 0.00 N ATOM 395 CA SER A 28 2.924 2.291 0.890 1.00 0.00 C ATOM 396 C SER A 28 2.250 3.034 2.042 1.00 0.00 C ATOM 397 O SER A 28 1.452 3.947 1.824 1.00 0.00 O ATOM 398 CB SER A 28 4.097 3.106 0.347 1.00 0.00 C ATOM 399 OG SER A 28 4.772 2.390 -0.673 1.00 0.00 O ATOM 0 H SER A 28 2.246 2.459 -1.077 1.00 0.00 H new ATOM 0 HA SER A 28 3.285 1.339 1.280 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.736 4.056 -0.046 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.790 3.339 1.155 1.00 0.00 H new ATOM 0 HG SER A 28 5.519 2.927 -1.010 1.00 0.00 H new ATOM 405 N GLY A 29 2.585 2.638 3.263 1.00 0.00 N ATOM 406 CA GLY A 29 2.023 3.273 4.433 1.00 0.00 C ATOM 407 C GLY A 29 2.851 4.461 4.864 1.00 0.00 C ATOM 408 O GLY A 29 2.911 5.476 4.170 1.00 0.00 O ATOM 0 H GLY A 29 3.241 1.883 3.462 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.004 3.595 4.220 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.966 2.552 5.248 1.00 0.00 H new ATOM 412 N SER A 30 3.519 4.329 5.998 1.00 0.00 N ATOM 413 CA SER A 30 4.375 5.389 6.505 1.00 0.00 C ATOM 414 C SER A 30 5.782 5.241 5.931 1.00 0.00 C ATOM 415 O SER A 30 6.770 5.625 6.555 1.00 0.00 O ATOM 416 CB SER A 30 4.407 5.344 8.033 1.00 0.00 C ATOM 417 OG SER A 30 3.090 5.334 8.562 1.00 0.00 O ATOM 0 H SER A 30 3.485 3.496 6.586 1.00 0.00 H new ATOM 0 HA SER A 30 3.976 6.355 6.195 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.944 4.455 8.364 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.952 6.207 8.416 1.00 0.00 H new ATOM 0 HG SER A 30 3.131 5.303 9.541 1.00 0.00 H new ATOM 423 N ASP A 31 5.845 4.659 4.739 1.00 0.00 N ATOM 424 CA ASP A 31 7.104 4.415 4.043 1.00 0.00 C ATOM 425 C ASP A 31 7.745 5.732 3.636 1.00 0.00 C ATOM 426 O ASP A 31 8.964 5.885 3.671 1.00 0.00 O ATOM 427 CB ASP A 31 6.887 3.561 2.780 1.00 0.00 C ATOM 428 CG ASP A 31 6.060 2.298 2.998 1.00 0.00 C ATOM 429 OD1 ASP A 31 5.402 2.171 4.052 1.00 0.00 O ATOM 430 OD2 ASP A 31 6.029 1.452 2.079 1.00 0.00 O ATOM 0 H ASP A 31 5.022 4.342 4.226 1.00 0.00 H new ATOM 0 HA ASP A 31 7.758 3.877 4.729 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.397 4.174 2.024 1.00 0.00 H new ATOM 0 HB3 ASP A 31 7.860 3.277 2.379 1.00 0.00 H new ATOM 435 N GLY A 32 6.904 6.678 3.237 1.00 0.00 N ATOM 436 CA GLY A 32 7.387 7.974 2.812 1.00 0.00 C ATOM 437 C GLY A 32 7.878 7.954 1.378 1.00 0.00 C ATOM 438 O GLY A 32 8.868 8.601 1.040 1.00 0.00 O ATOM 0 H GLY A 32 5.891 6.568 3.201 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.588 8.709 2.912 1.00 0.00 H new ATOM 0 HA3 GLY A 32 8.197 8.292 3.468 1.00 0.00 H new ATOM 442 N GLY A 33 7.175 7.213 0.534 1.00 0.00 N ATOM 443 CA GLY A 33 7.545 7.118 -0.860 1.00 0.00 C ATOM 444 C GLY A 33 6.360 6.759 -1.730 1.00 0.00 C ATOM 445 O GLY A 33 5.575 5.879 -1.385 1.00 0.00 O ATOM 0 H GLY A 33 6.350 6.673 0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.965 8.068 -1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.325 6.366 -0.979 1.00 0.00 H new ATOM 449 N VAL A 34 6.225 7.448 -2.851 1.00 0.00 N ATOM 450 CA VAL A 34 5.126 7.206 -3.767 1.00 0.00 C ATOM 451 C VAL A 34 5.541 6.265 -4.887 1.00 0.00 C ATOM 452 O VAL A 34 6.659 5.741 -4.895 1.00 0.00 O ATOM 453 CB VAL A 34 4.596 8.523 -4.375 1.00 0.00 C ATOM 454 CG1 VAL A 34 3.969 9.395 -3.298 1.00 0.00 C ATOM 455 CG2 VAL A 34 5.709 9.277 -5.092 1.00 0.00 C ATOM 0 H VAL A 34 6.867 8.183 -3.148 1.00 0.00 H new ATOM 0 HA VAL A 34 4.328 6.741 -3.188 1.00 0.00 H new ATOM 0 HB VAL A 34 3.828 8.273 -5.107 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.601 10.318 -3.746 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.139 8.861 -2.835 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.716 9.631 -2.541 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.311 10.201 -5.512 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.503 9.513 -4.384 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.110 8.657 -5.894 1.00 0.00 H new TER 465 VAL A 34