USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 30 HIS HD1 : A 30 HIS ND1 : A 54 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ -169:sc= -0.0984 (180deg=-0.209) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0939 X(o=-0.094,f=-0.47) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 9 GLN : amide:sc= -1.63 K(o=-1.6,f=-0.5) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -1.01 K(o=-1,f=0.028) USER MOD Single : A 31 GLN : amide:sc= -1.53! C(o=-1.5!,f=-8!) USER MOD Single : A 37 SER OG : rot 180:sc= 0.00486 USER MOD Single : A 40 MET CE :methyl 172:sc= -2.03 (180deg=-2.44) USER MOD Single : A 43 ASN : amide:sc=-0.00498 K(o=-0.005,f=-0.86) USER MOD Single : A 46 TYR OH : rot 152:sc= -0.744! USER MOD Single : A 50 ASN : amide:sc= -0.0663 X(o=-0.066,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.991 6.408 4.088 1.00 0.00 N ATOM 2 CA SER A 1 -12.578 5.791 2.863 1.00 0.00 C ATOM 3 C SER A 1 -11.571 5.826 1.687 1.00 0.00 C ATOM 4 O SER A 1 -11.693 5.080 0.710 1.00 0.00 O ATOM 5 CB SER A 1 -13.912 6.499 2.491 1.00 0.00 C ATOM 6 OG SER A 1 -13.734 7.912 2.318 1.00 0.00 O ATOM 0 H1 SER A 1 -12.603 6.209 4.905 1.00 0.00 H new ATOM 0 H2 SER A 1 -11.046 6.009 4.259 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.914 7.437 3.956 1.00 0.00 H new ATOM 0 HA SER A 1 -12.797 4.744 3.072 1.00 0.00 H new ATOM 0 HB2 SER A 1 -14.309 6.067 1.572 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.650 6.318 3.273 1.00 0.00 H new ATOM 0 HG SER A 1 -14.592 8.323 2.083 1.00 0.00 H new ATOM 11 N VAL A 2 -10.579 6.684 1.803 1.00 0.00 N ATOM 12 CA VAL A 2 -9.557 6.815 0.796 1.00 0.00 C ATOM 13 C VAL A 2 -8.227 6.597 1.485 1.00 0.00 C ATOM 14 O VAL A 2 -8.010 7.120 2.584 1.00 0.00 O ATOM 15 CB VAL A 2 -9.560 8.233 0.138 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.624 8.275 -1.063 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.968 8.668 -0.268 1.00 0.00 C ATOM 0 H VAL A 2 -10.462 7.309 2.600 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.738 6.089 0.004 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.199 8.937 0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.643 9.271 -1.504 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.609 8.039 -0.742 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.949 7.544 -1.803 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.926 9.658 -0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.375 7.957 -0.987 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.608 8.699 0.614 1.00 0.00 H new ATOM 27 N CYS A 3 -7.352 5.811 0.894 1.00 0.00 N ATOM 28 CA CYS A 3 -6.081 5.541 1.532 1.00 0.00 C ATOM 29 C CYS A 3 -5.046 6.557 1.014 1.00 0.00 C ATOM 30 O CYS A 3 -5.391 7.482 0.258 1.00 0.00 O ATOM 31 CB CYS A 3 -5.613 4.078 1.238 1.00 0.00 C ATOM 32 SG CYS A 3 -4.389 3.907 -0.092 1.00 0.00 S ATOM 0 H CYS A 3 -7.492 5.356 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.185 5.641 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.193 3.658 2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.487 3.479 0.984 1.00 0.00 H new ATOM 37 N ALA A 4 -3.797 6.381 1.389 1.00 0.00 N ATOM 38 CA ALA A 4 -2.744 7.236 0.916 1.00 0.00 C ATOM 39 C ALA A 4 -2.102 6.591 -0.300 1.00 0.00 C ATOM 40 O ALA A 4 -1.678 5.463 -0.233 1.00 0.00 O ATOM 41 CB ALA A 4 -1.702 7.437 2.013 1.00 0.00 C ATOM 0 H ALA A 4 -3.490 5.645 2.026 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.152 8.210 0.645 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.907 8.086 1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.173 7.896 2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.280 6.472 2.296 1.00 0.00 H new ATOM 47 N ALA A 5 -2.149 7.271 -1.420 1.00 0.00 N ATOM 48 CA ALA A 5 -1.461 6.861 -2.656 1.00 0.00 C ATOM 49 C ALA A 5 -1.700 7.914 -3.699 1.00 0.00 C ATOM 50 O ALA A 5 -2.788 8.497 -3.738 1.00 0.00 O ATOM 51 CB ALA A 5 -1.969 5.511 -3.179 1.00 0.00 C ATOM 0 H ALA A 5 -2.671 8.142 -1.517 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.399 6.750 -2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.433 5.249 -4.091 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.800 4.742 -2.426 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.036 5.581 -3.392 1.00 0.00 H new ATOM 57 N GLN A 6 -0.668 8.189 -4.518 1.00 0.00 N ATOM 58 CA GLN A 6 -0.743 9.188 -5.617 1.00 0.00 C ATOM 59 C GLN A 6 -2.011 8.985 -6.455 1.00 0.00 C ATOM 60 O GLN A 6 -2.725 9.923 -6.756 1.00 0.00 O ATOM 61 CB GLN A 6 0.453 8.942 -6.565 1.00 0.00 C ATOM 62 CG GLN A 6 1.811 8.941 -5.925 1.00 0.00 C ATOM 63 CD GLN A 6 2.880 8.530 -6.929 1.00 0.00 C ATOM 64 OE1 GLN A 6 3.452 9.356 -7.611 1.00 0.00 O ATOM 65 NE2 GLN A 6 3.124 7.237 -7.040 1.00 0.00 N ATOM 0 H GLN A 6 0.240 7.731 -4.443 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.740 10.187 -5.181 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.306 7.983 -7.061 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.439 9.707 -7.341 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.035 9.934 -5.534 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.818 8.256 -5.078 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.624 6.571 -6.450 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.812 6.904 -7.715 1.00 0.00 H new ATOM 74 N ASN A 7 -2.267 7.748 -6.773 1.00 0.00 N ATOM 75 CA ASN A 7 -3.446 7.348 -7.494 1.00 0.00 C ATOM 76 C ASN A 7 -4.087 6.200 -6.769 1.00 0.00 C ATOM 77 O ASN A 7 -3.674 5.058 -6.927 1.00 0.00 O ATOM 78 CB ASN A 7 -3.128 6.947 -8.963 1.00 0.00 C ATOM 79 CG ASN A 7 -2.674 8.107 -9.855 1.00 0.00 C ATOM 80 OD1 ASN A 7 -3.088 9.252 -9.682 1.00 0.00 O ATOM 81 ND2 ASN A 7 -1.829 7.814 -10.823 1.00 0.00 N ATOM 0 H ASN A 7 -1.650 6.972 -6.534 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.127 8.198 -7.539 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.350 6.184 -8.957 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.016 6.493 -9.403 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.501 8.546 -11.453 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.503 6.855 -10.942 1.00 0.00 H new ATOM 88 N CYS A 8 -5.056 6.479 -5.919 1.00 0.00 N ATOM 89 CA CYS A 8 -5.678 5.417 -5.212 1.00 0.00 C ATOM 90 C CYS A 8 -6.907 4.936 -5.927 1.00 0.00 C ATOM 91 O CYS A 8 -7.844 5.699 -6.193 1.00 0.00 O ATOM 92 CB CYS A 8 -5.985 5.732 -3.746 1.00 0.00 C ATOM 93 SG CYS A 8 -6.789 4.322 -2.894 1.00 0.00 S ATOM 0 H CYS A 8 -5.411 7.413 -5.716 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.941 4.614 -5.191 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.060 5.988 -3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.634 6.606 -3.691 1.00 0.00 H new ATOM 98 N GLN A 9 -6.896 3.667 -6.218 1.00 0.00 N ATOM 99 CA GLN A 9 -7.965 2.991 -6.946 1.00 0.00 C ATOM 100 C GLN A 9 -9.123 2.636 -6.008 1.00 0.00 C ATOM 101 O GLN A 9 -10.193 2.272 -6.454 1.00 0.00 O ATOM 102 CB GLN A 9 -7.396 1.712 -7.552 1.00 0.00 C ATOM 103 CG GLN A 9 -6.179 1.936 -8.424 1.00 0.00 C ATOM 104 CD GLN A 9 -5.574 0.648 -8.928 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.257 -0.340 -9.131 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.276 0.651 -9.099 1.00 0.00 N ATOM 0 H GLN A 9 -6.130 3.046 -5.955 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.346 3.653 -7.724 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.133 1.026 -6.747 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.171 1.226 -8.145 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.457 2.558 -9.274 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.428 2.487 -7.857 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.740 1.500 -8.918 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.801 -0.195 -9.413 1.00 0.00 H new ATOM 115 N ARG A 10 -8.875 2.766 -4.697 1.00 0.00 N ATOM 116 CA ARG A 10 -9.858 2.393 -3.655 1.00 0.00 C ATOM 117 C ARG A 10 -10.435 0.941 -3.763 1.00 0.00 C ATOM 118 O ARG A 10 -11.619 0.736 -3.541 1.00 0.00 O ATOM 119 CB ARG A 10 -10.967 3.442 -3.616 1.00 0.00 C ATOM 120 CG ARG A 10 -10.549 4.732 -2.932 1.00 0.00 C ATOM 121 CD ARG A 10 -11.526 5.866 -3.174 1.00 0.00 C ATOM 122 NE ARG A 10 -11.423 6.383 -4.540 1.00 0.00 N ATOM 123 CZ ARG A 10 -11.903 7.574 -4.943 1.00 0.00 C ATOM 124 NH1 ARG A 10 -12.793 8.245 -4.183 1.00 0.00 N ATOM 125 NH2 ARG A 10 -11.563 8.051 -6.141 1.00 0.00 N ATOM 0 H ARG A 10 -7.997 3.129 -4.325 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.314 2.378 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.283 3.665 -4.635 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.832 3.028 -3.098 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.460 4.557 -1.860 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.562 5.025 -3.290 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.542 5.517 -2.992 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.334 6.671 -2.464 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.955 5.800 -5.234 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.107 7.850 -3.296 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.152 9.147 -4.495 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -10.942 7.514 -6.746 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -11.924 8.953 -6.452 1.00 0.00 H new ATOM 139 N PRO A 11 -9.598 -0.108 -4.035 1.00 0.00 N ATOM 140 CA PRO A 11 -10.092 -1.488 -4.106 1.00 0.00 C ATOM 141 C PRO A 11 -10.330 -2.050 -2.697 1.00 0.00 C ATOM 142 O PRO A 11 -9.559 -1.755 -1.761 1.00 0.00 O ATOM 143 CB PRO A 11 -8.930 -2.250 -4.765 1.00 0.00 C ATOM 144 CG PRO A 11 -7.989 -1.195 -5.238 1.00 0.00 C ATOM 145 CD PRO A 11 -8.161 -0.062 -4.301 1.00 0.00 C ATOM 0 HA PRO A 11 -11.035 -1.567 -4.647 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.446 -2.920 -4.055 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.282 -2.864 -5.594 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.960 -1.556 -5.233 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.217 -0.896 -6.261 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.573 -0.190 -3.392 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.858 0.886 -4.746 1.00 0.00 H new ATOM 153 N CYS A 12 -11.352 -2.844 -2.545 1.00 0.00 N ATOM 154 CA CYS A 12 -11.686 -3.420 -1.262 1.00 0.00 C ATOM 155 C CYS A 12 -12.073 -4.887 -1.427 1.00 0.00 C ATOM 156 O CYS A 12 -13.064 -5.197 -2.063 1.00 0.00 O ATOM 157 CB CYS A 12 -12.830 -2.620 -0.608 1.00 0.00 C ATOM 158 SG CYS A 12 -13.332 -3.214 1.020 1.00 0.00 S ATOM 0 H CYS A 12 -11.980 -3.113 -3.303 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.814 -3.370 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -12.522 -1.578 -0.520 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -13.695 -2.642 -1.270 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.296 -2.470 1.475 1.00 0.00 H new ATOM 164 N LYS A 13 -11.250 -5.779 -0.885 1.00 0.00 N ATOM 165 CA LYS A 13 -11.506 -7.217 -0.915 1.00 0.00 C ATOM 166 C LYS A 13 -11.054 -7.829 0.392 1.00 0.00 C ATOM 167 O LYS A 13 -10.127 -7.319 1.021 1.00 0.00 O ATOM 168 CB LYS A 13 -10.745 -7.924 -2.060 1.00 0.00 C ATOM 169 CG LYS A 13 -11.102 -7.486 -3.472 1.00 0.00 C ATOM 170 CD LYS A 13 -10.353 -8.325 -4.507 1.00 0.00 C ATOM 171 CE LYS A 13 -10.714 -7.929 -5.933 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.037 -8.787 -6.941 1.00 0.00 N ATOM 0 H LYS A 13 -10.383 -5.525 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.576 -7.352 -1.075 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.677 -7.765 -1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.922 -8.996 -1.979 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.176 -7.584 -3.627 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.855 -6.433 -3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -9.279 -8.209 -4.359 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.583 -9.379 -4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.794 -7.998 -6.065 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.438 -6.888 -6.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.311 -8.482 -7.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.006 -8.702 -6.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.319 -9.778 -6.799 1.00 0.00 H new ATOM 186 N ASP A 14 -11.691 -8.917 0.790 1.00 0.00 N ATOM 187 CA ASP A 14 -11.333 -9.644 2.026 1.00 0.00 C ATOM 188 C ASP A 14 -9.981 -10.327 1.945 1.00 0.00 C ATOM 189 O ASP A 14 -9.518 -10.904 2.922 1.00 0.00 O ATOM 190 CB ASP A 14 -12.381 -10.699 2.361 1.00 0.00 C ATOM 191 CG ASP A 14 -13.683 -10.135 2.810 1.00 0.00 C ATOM 192 OD1 ASP A 14 -14.471 -9.719 1.954 1.00 0.00 O ATOM 193 OD2 ASP A 14 -13.929 -10.118 4.034 1.00 0.00 O ATOM 0 H ASP A 14 -12.470 -9.331 0.278 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.288 -8.885 2.807 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.550 -11.321 1.482 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.990 -11.350 3.142 1.00 0.00 H new ATOM 198 N LYS A 15 -9.352 -10.278 0.785 1.00 0.00 N ATOM 199 CA LYS A 15 -8.085 -10.956 0.580 1.00 0.00 C ATOM 200 C LYS A 15 -6.972 -9.999 0.168 1.00 0.00 C ATOM 201 O LYS A 15 -5.884 -10.437 -0.183 1.00 0.00 O ATOM 202 CB LYS A 15 -8.252 -12.073 -0.471 1.00 0.00 C ATOM 203 CG LYS A 15 -9.191 -13.200 -0.037 1.00 0.00 C ATOM 204 CD LYS A 15 -9.369 -14.221 -1.141 1.00 0.00 C ATOM 205 CE LYS A 15 -10.287 -15.357 -0.714 1.00 0.00 C ATOM 206 NZ LYS A 15 -10.504 -16.326 -1.806 1.00 0.00 N ATOM 0 H LYS A 15 -9.699 -9.774 -0.031 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.789 -11.393 1.534 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.629 -11.635 -1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.273 -12.496 -0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.791 -13.688 0.852 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.161 -12.784 0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.780 -13.733 -2.025 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.397 -14.625 -1.423 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.856 -15.869 0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.246 -14.949 -0.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.134 -17.085 -1.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.939 -15.843 -2.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.592 -16.734 -2.094 1.00 0.00 H new ATOM 220 N VAL A 16 -7.224 -8.705 0.224 1.00 0.00 N ATOM 221 CA VAL A 16 -6.208 -7.747 -0.193 1.00 0.00 C ATOM 222 C VAL A 16 -5.511 -7.091 1.003 1.00 0.00 C ATOM 223 O VAL A 16 -6.093 -6.314 1.736 1.00 0.00 O ATOM 224 CB VAL A 16 -6.730 -6.681 -1.208 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.876 -5.895 -0.635 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.609 -5.736 -1.623 1.00 0.00 C ATOM 0 H VAL A 16 -8.101 -8.296 0.546 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.463 -8.333 -0.732 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.087 -7.215 -2.088 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.216 -5.162 -1.366 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.695 -6.571 -0.391 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.549 -5.381 0.269 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.995 -5.002 -2.330 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.221 -5.223 -0.743 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.808 -6.306 -2.093 1.00 0.00 H new ATOM 236 N ASP A 17 -4.304 -7.489 1.206 1.00 0.00 N ATOM 237 CA ASP A 17 -3.436 -6.931 2.251 1.00 0.00 C ATOM 238 C ASP A 17 -2.926 -5.520 1.874 1.00 0.00 C ATOM 239 O ASP A 17 -2.702 -5.212 0.672 1.00 0.00 O ATOM 240 CB ASP A 17 -2.289 -7.903 2.543 1.00 0.00 C ATOM 241 CG ASP A 17 -1.420 -7.470 3.702 1.00 0.00 C ATOM 242 OD1 ASP A 17 -1.845 -7.641 4.888 1.00 0.00 O ATOM 243 OD2 ASP A 17 -0.326 -6.982 3.459 1.00 0.00 O ATOM 0 H ASP A 17 -3.860 -8.223 0.655 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.018 -6.809 3.164 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.702 -8.889 2.756 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.670 -8.003 1.651 1.00 0.00 H new ATOM 248 N TRP A 18 -2.755 -4.684 2.896 1.00 0.00 N ATOM 249 CA TRP A 18 -2.390 -3.270 2.764 1.00 0.00 C ATOM 250 C TRP A 18 -0.982 -3.051 3.304 1.00 0.00 C ATOM 251 O TRP A 18 -0.503 -3.830 4.113 1.00 0.00 O ATOM 252 CB TRP A 18 -3.373 -2.410 3.580 1.00 0.00 C ATOM 253 CG TRP A 18 -4.814 -2.473 3.135 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.563 -3.584 2.914 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.689 -1.360 2.932 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.831 -3.240 2.536 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.949 -1.881 2.557 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.528 0.024 3.024 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -8.048 -1.058 2.275 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.608 0.837 2.748 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.858 0.298 2.380 1.00 0.00 C ATOM 0 H TRP A 18 -2.869 -4.977 3.866 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.430 -2.987 1.712 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.319 -2.719 4.624 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.043 -1.372 3.538 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.207 -4.598 3.022 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.570 -3.894 2.279 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.576 0.450 3.306 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.003 -1.472 1.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.494 1.909 2.815 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.683 0.965 2.177 1.00 0.00 H new ATOM 272 N VAL A 19 -0.333 -1.978 2.901 1.00 0.00 N ATOM 273 CA VAL A 19 1.026 -1.728 3.321 1.00 0.00 C ATOM 274 C VAL A 19 1.141 -0.366 3.997 1.00 0.00 C ATOM 275 O VAL A 19 0.604 0.625 3.502 1.00 0.00 O ATOM 276 CB VAL A 19 2.044 -1.839 2.129 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.127 -3.275 1.624 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.634 -0.913 0.979 1.00 0.00 C ATOM 0 H VAL A 19 -0.726 -1.267 2.284 1.00 0.00 H new ATOM 0 HA VAL A 19 1.286 -2.502 4.043 1.00 0.00 H new ATOM 0 HB VAL A 19 3.024 -1.535 2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.837 -3.330 0.799 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.459 -3.926 2.432 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.144 -3.597 1.279 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.352 -1.005 0.164 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.643 -1.193 0.623 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.615 0.118 1.331 1.00 0.00 H new ATOM 288 N GLN A 20 1.791 -0.340 5.126 1.00 0.00 N ATOM 289 CA GLN A 20 2.024 0.895 5.860 1.00 0.00 C ATOM 290 C GLN A 20 3.454 1.340 5.589 1.00 0.00 C ATOM 291 O GLN A 20 4.350 0.509 5.514 1.00 0.00 O ATOM 292 CB GLN A 20 1.799 0.688 7.378 1.00 0.00 C ATOM 293 CG GLN A 20 1.935 1.975 8.198 1.00 0.00 C ATOM 294 CD GLN A 20 1.730 1.774 9.685 1.00 0.00 C ATOM 295 OE1 GLN A 20 0.990 0.907 10.117 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.398 2.581 10.477 1.00 0.00 N ATOM 0 H GLN A 20 2.179 -1.170 5.573 1.00 0.00 H new ATOM 0 HA GLN A 20 1.321 1.660 5.530 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.805 0.269 7.536 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.516 -0.046 7.747 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.925 2.399 8.031 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.211 2.704 7.836 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.008 3.295 10.080 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.306 2.493 11.489 1.00 0.00 H new ATOM 305 N CYS A 21 3.673 2.629 5.389 1.00 0.00 N ATOM 306 CA CYS A 21 5.012 3.080 5.137 1.00 0.00 C ATOM 307 C CYS A 21 5.714 3.449 6.444 1.00 0.00 C ATOM 308 O CYS A 21 5.431 4.503 7.063 1.00 0.00 O ATOM 309 CB CYS A 21 5.061 4.222 4.103 1.00 0.00 C ATOM 310 SG CYS A 21 4.302 5.757 4.576 1.00 0.00 S ATOM 0 H CYS A 21 2.957 3.356 5.397 1.00 0.00 H new ATOM 0 HA CYS A 21 5.561 2.251 4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.106 4.419 3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.583 3.873 3.188 1.00 0.00 H new ATOM 315 N ASP A 22 6.658 2.606 6.845 1.00 0.00 N ATOM 316 CA ASP A 22 7.388 2.768 8.114 1.00 0.00 C ATOM 317 C ASP A 22 8.583 3.666 7.936 1.00 0.00 C ATOM 318 O ASP A 22 9.520 3.652 8.730 1.00 0.00 O ATOM 319 CB ASP A 22 7.835 1.414 8.678 1.00 0.00 C ATOM 320 CG ASP A 22 6.683 0.553 9.114 1.00 0.00 C ATOM 321 OD1 ASP A 22 6.118 -0.165 8.271 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.330 0.582 10.316 1.00 0.00 O ATOM 0 H ASP A 22 6.945 1.789 6.306 1.00 0.00 H new ATOM 0 HA ASP A 22 6.703 3.229 8.825 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.412 0.883 7.921 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.499 1.581 9.526 1.00 0.00 H new ATOM 327 N GLY A 23 8.515 4.504 6.926 1.00 0.00 N ATOM 328 CA GLY A 23 9.567 5.437 6.675 1.00 0.00 C ATOM 329 C GLY A 23 9.320 6.740 7.421 1.00 0.00 C ATOM 330 O GLY A 23 10.212 7.560 7.546 1.00 0.00 O ATOM 0 H GLY A 23 7.736 4.551 6.269 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.520 5.010 6.985 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.639 5.633 5.605 1.00 0.00 H new ATOM 334 N GLY A 24 8.088 6.925 7.921 1.00 0.00 N ATOM 335 CA GLY A 24 7.814 8.117 8.681 1.00 0.00 C ATOM 336 C GLY A 24 6.400 8.713 8.528 1.00 0.00 C ATOM 337 O GLY A 24 6.064 9.640 9.255 1.00 0.00 O ATOM 0 H GLY A 24 7.304 6.282 7.810 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.980 7.897 9.735 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.539 8.879 8.396 1.00 0.00 H new ATOM 341 N CYS A 25 5.575 8.230 7.588 1.00 0.00 N ATOM 342 CA CYS A 25 4.210 8.826 7.442 1.00 0.00 C ATOM 343 C CYS A 25 3.200 8.045 8.283 1.00 0.00 C ATOM 344 O CYS A 25 2.208 8.584 8.741 1.00 0.00 O ATOM 345 CB CYS A 25 3.729 8.796 5.984 1.00 0.00 C ATOM 346 SG CYS A 25 4.929 9.347 4.761 1.00 0.00 S ATOM 0 H CYS A 25 5.797 7.471 6.943 1.00 0.00 H new ATOM 0 HA CYS A 25 4.279 9.861 7.778 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.429 7.777 5.740 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.839 9.419 5.900 1.00 0.00 H new ATOM 351 N ASP A 26 3.498 6.748 8.468 1.00 0.00 N ATOM 352 CA ASP A 26 2.634 5.774 9.173 1.00 0.00 C ATOM 353 C ASP A 26 1.289 5.599 8.469 1.00 0.00 C ATOM 354 O ASP A 26 0.343 5.053 9.045 1.00 0.00 O ATOM 355 CB ASP A 26 2.409 6.143 10.668 1.00 0.00 C ATOM 356 CG ASP A 26 3.687 6.231 11.467 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.253 5.179 11.800 1.00 0.00 O ATOM 358 OD2 ASP A 26 4.135 7.362 11.769 1.00 0.00 O ATOM 0 H ASP A 26 4.365 6.334 8.125 1.00 0.00 H new ATOM 0 HA ASP A 26 3.170 4.825 9.144 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.889 7.099 10.723 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.756 5.398 11.123 1.00 0.00 H new ATOM 363 N GLU A 27 1.226 6.012 7.219 1.00 0.00 N ATOM 364 CA GLU A 27 0.005 5.935 6.451 1.00 0.00 C ATOM 365 C GLU A 27 -0.134 4.576 5.743 1.00 0.00 C ATOM 366 O GLU A 27 0.851 3.837 5.571 1.00 0.00 O ATOM 367 CB GLU A 27 -0.110 7.116 5.472 1.00 0.00 C ATOM 368 CG GLU A 27 -0.180 8.465 6.173 1.00 0.00 C ATOM 369 CD GLU A 27 -0.334 9.642 5.233 1.00 0.00 C ATOM 370 OE1 GLU A 27 -1.490 10.010 4.934 1.00 0.00 O ATOM 371 OE2 GLU A 27 0.697 10.213 4.804 1.00 0.00 O ATOM 0 H GLU A 27 2.017 6.408 6.711 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.831 6.012 7.146 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.747 7.107 4.798 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.001 6.986 4.857 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.019 8.458 6.869 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.725 8.602 6.765 1.00 0.00 H new ATOM 378 N TRP A 28 -1.355 4.264 5.342 1.00 0.00 N ATOM 379 CA TRP A 28 -1.690 2.981 4.712 1.00 0.00 C ATOM 380 C TRP A 28 -1.955 3.129 3.235 1.00 0.00 C ATOM 381 O TRP A 28 -2.762 3.968 2.813 1.00 0.00 O ATOM 382 CB TRP A 28 -2.885 2.328 5.396 1.00 0.00 C ATOM 383 CG TRP A 28 -2.616 1.922 6.807 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.635 2.715 7.920 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.290 0.608 7.258 1.00 0.00 C ATOM 386 NE1 TRP A 28 -2.323 1.962 9.027 1.00 0.00 N ATOM 387 CE2 TRP A 28 -2.109 0.668 8.643 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.125 -0.622 6.610 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.783 -0.459 9.403 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.798 -1.735 7.358 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.625 -1.650 8.742 1.00 0.00 C ATOM 0 H TRP A 28 -2.152 4.892 5.441 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.820 2.335 4.833 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.726 3.021 5.380 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.185 1.450 4.825 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.861 3.771 7.929 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.261 2.313 9.983 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.252 -0.699 5.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.660 -0.394 10.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.674 -2.688 6.865 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.363 -2.537 9.300 1.00 0.00 H new ATOM 402 N PHE A 29 -1.275 2.320 2.464 1.00 0.00 N ATOM 403 CA PHE A 29 -1.360 2.333 1.026 1.00 0.00 C ATOM 404 C PHE A 29 -1.859 0.964 0.557 1.00 0.00 C ATOM 405 O PHE A 29 -1.700 -0.042 1.257 1.00 0.00 O ATOM 406 CB PHE A 29 0.055 2.584 0.412 1.00 0.00 C ATOM 407 CG PHE A 29 0.796 3.803 0.935 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.226 3.846 2.241 1.00 0.00 C ATOM 409 CD2 PHE A 29 1.059 4.896 0.120 1.00 0.00 C ATOM 410 CE1 PHE A 29 1.899 4.921 2.723 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.732 5.992 0.610 1.00 0.00 C ATOM 412 CZ PHE A 29 2.153 5.998 1.921 1.00 0.00 C ATOM 0 H PHE A 29 -0.631 1.617 2.827 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.040 3.124 0.708 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.670 1.703 0.593 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.051 2.682 -0.668 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.024 3.010 2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.732 4.886 -0.909 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.237 4.926 3.749 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.928 6.841 -0.029 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.683 6.853 2.315 1.00 0.00 H new ATOM 422 N HIS A 30 -2.463 0.919 -0.604 1.00 0.00 N ATOM 423 CA HIS A 30 -2.876 -0.359 -1.202 1.00 0.00 C ATOM 424 C HIS A 30 -1.772 -0.844 -2.054 1.00 0.00 C ATOM 425 O HIS A 30 -1.171 -0.053 -2.760 1.00 0.00 O ATOM 426 CB HIS A 30 -4.098 -0.221 -2.116 1.00 0.00 C ATOM 427 CG HIS A 30 -5.428 -0.052 -1.506 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.065 1.164 -1.445 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.317 -0.966 -1.070 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.301 0.979 -0.999 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.469 -0.303 -0.769 1.00 0.00 N ATOM 0 H HIS A 30 -2.686 1.741 -1.165 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.123 -1.033 -0.382 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.925 0.633 -2.771 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.137 -1.106 -2.750 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.148 -2.029 -0.976 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.042 1.751 -0.851 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.325 -0.734 -0.421 1.00 0.00 H new ATOM 439 N GLN A 31 -1.517 -2.131 -2.023 1.00 0.00 N ATOM 440 CA GLN A 31 -0.489 -2.707 -2.879 1.00 0.00 C ATOM 441 C GLN A 31 -0.714 -2.362 -4.342 1.00 0.00 C ATOM 442 O GLN A 31 0.142 -1.812 -4.963 1.00 0.00 O ATOM 443 CB GLN A 31 -0.333 -4.207 -2.679 1.00 0.00 C ATOM 444 CG GLN A 31 0.320 -4.573 -1.362 1.00 0.00 C ATOM 445 CD GLN A 31 0.508 -6.066 -1.194 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.510 -6.617 -1.610 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.417 -6.710 -0.555 1.00 0.00 N ATOM 0 H GLN A 31 -1.999 -2.800 -1.422 1.00 0.00 H new ATOM 0 HA GLN A 31 0.453 -2.251 -2.574 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.315 -4.677 -2.732 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.261 -4.615 -3.497 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.289 -4.080 -1.293 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.290 -4.194 -0.542 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.244 -6.216 -0.220 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.318 -7.711 -0.387 1.00 0.00 H new ATOM 456 N VAL A 32 -1.904 -2.598 -4.848 1.00 0.00 N ATOM 457 CA VAL A 32 -2.182 -2.328 -6.254 1.00 0.00 C ATOM 458 C VAL A 32 -2.171 -0.809 -6.571 1.00 0.00 C ATOM 459 O VAL A 32 -1.658 -0.381 -7.594 1.00 0.00 O ATOM 460 CB VAL A 32 -3.537 -2.944 -6.687 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.657 -2.344 -5.893 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.781 -2.722 -8.157 1.00 0.00 C ATOM 0 H VAL A 32 -2.692 -2.972 -4.319 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.380 -2.798 -6.824 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.497 -4.017 -6.498 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.603 -2.785 -6.207 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.498 -2.542 -4.833 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.686 -1.267 -6.061 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.738 -3.163 -8.438 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.799 -1.652 -8.365 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.983 -3.190 -8.733 1.00 0.00 H new ATOM 472 N CYS A 33 -2.709 -0.022 -5.670 1.00 0.00 N ATOM 473 CA CYS A 33 -2.850 1.397 -5.914 1.00 0.00 C ATOM 474 C CYS A 33 -1.491 2.115 -5.843 1.00 0.00 C ATOM 475 O CYS A 33 -1.320 3.171 -6.440 1.00 0.00 O ATOM 476 CB CYS A 33 -3.927 2.055 -4.996 1.00 0.00 C ATOM 477 SG CYS A 33 -3.406 2.523 -3.342 1.00 0.00 S ATOM 0 H CYS A 33 -3.056 -0.337 -4.764 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.219 1.514 -6.933 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.303 2.946 -5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.764 1.363 -4.905 1.00 0.00 H new ATOM 482 N VAL A 34 -0.522 1.550 -5.109 1.00 0.00 N ATOM 483 CA VAL A 34 0.772 2.144 -5.058 1.00 0.00 C ATOM 484 C VAL A 34 1.830 1.247 -5.806 1.00 0.00 C ATOM 485 O VAL A 34 3.039 1.497 -5.754 1.00 0.00 O ATOM 486 CB VAL A 34 1.176 2.394 -3.588 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.851 1.228 -2.916 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.879 3.688 -3.439 1.00 0.00 C ATOM 0 H VAL A 34 -0.630 0.697 -4.560 1.00 0.00 H new ATOM 0 HA VAL A 34 0.743 3.105 -5.572 1.00 0.00 H new ATOM 0 HB VAL A 34 0.249 2.481 -3.021 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.099 1.494 -1.888 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.180 0.369 -2.917 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.764 0.976 -3.455 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.151 3.836 -2.394 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.781 3.685 -4.051 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.224 4.497 -3.762 1.00 0.00 H new ATOM 498 N GLY A 35 1.330 0.261 -6.543 1.00 0.00 N ATOM 499 CA GLY A 35 2.188 -0.649 -7.328 1.00 0.00 C ATOM 500 C GLY A 35 3.140 -1.581 -6.543 1.00 0.00 C ATOM 501 O GLY A 35 4.279 -1.796 -6.966 1.00 0.00 O ATOM 0 H GLY A 35 0.332 0.063 -6.620 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.542 -1.271 -7.947 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.791 -0.044 -8.005 1.00 0.00 H new ATOM 505 N VAL A 36 2.696 -2.133 -5.447 1.00 0.00 N ATOM 506 CA VAL A 36 3.470 -3.094 -4.691 1.00 0.00 C ATOM 507 C VAL A 36 3.096 -4.498 -5.129 1.00 0.00 C ATOM 508 O VAL A 36 1.947 -4.742 -5.522 1.00 0.00 O ATOM 509 CB VAL A 36 3.189 -2.953 -3.162 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.860 -4.050 -2.332 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.609 -1.592 -2.683 1.00 0.00 C ATOM 0 H VAL A 36 1.780 -1.931 -5.046 1.00 0.00 H new ATOM 0 HA VAL A 36 4.528 -2.906 -4.876 1.00 0.00 H new ATOM 0 HB VAL A 36 2.115 -3.071 -3.020 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.630 -3.901 -1.277 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.490 -5.025 -2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.939 -4.007 -2.477 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.409 -1.504 -1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.675 -1.455 -2.865 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.048 -0.828 -3.221 1.00 0.00 H new ATOM 521 N SER A 37 4.033 -5.408 -5.087 1.00 0.00 N ATOM 522 CA SER A 37 3.756 -6.762 -5.386 1.00 0.00 C ATOM 523 C SER A 37 3.594 -7.500 -4.056 1.00 0.00 C ATOM 524 O SER A 37 4.247 -7.132 -3.076 1.00 0.00 O ATOM 525 CB SER A 37 4.907 -7.334 -6.200 1.00 0.00 C ATOM 526 OG SER A 37 6.152 -7.114 -5.532 1.00 0.00 O ATOM 0 H SER A 37 5.005 -5.218 -4.843 1.00 0.00 H new ATOM 0 HA SER A 37 2.844 -6.869 -5.974 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.755 -8.402 -6.355 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.929 -6.869 -7.186 1.00 0.00 H new ATOM 0 HG SER A 37 6.882 -7.489 -6.068 1.00 0.00 H new ATOM 532 N PRO A 38 2.731 -8.530 -3.990 1.00 0.00 N ATOM 533 CA PRO A 38 2.426 -9.254 -2.739 1.00 0.00 C ATOM 534 C PRO A 38 3.672 -9.742 -1.976 1.00 0.00 C ATOM 535 O PRO A 38 3.682 -9.780 -0.750 1.00 0.00 O ATOM 536 CB PRO A 38 1.588 -10.431 -3.210 1.00 0.00 C ATOM 537 CG PRO A 38 0.951 -9.944 -4.459 1.00 0.00 C ATOM 538 CD PRO A 38 1.964 -9.066 -5.122 1.00 0.00 C ATOM 0 HA PRO A 38 1.924 -8.603 -2.023 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.204 -11.311 -3.394 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.843 -10.713 -2.466 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.673 -10.776 -5.106 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.038 -9.391 -4.241 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.597 -9.628 -5.808 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.492 -8.272 -5.701 1.00 0.00 H new ATOM 546 N GLU A 39 4.722 -10.079 -2.713 1.00 0.00 N ATOM 547 CA GLU A 39 5.935 -10.580 -2.142 1.00 0.00 C ATOM 548 C GLU A 39 6.756 -9.487 -1.439 1.00 0.00 C ATOM 549 O GLU A 39 7.526 -9.775 -0.528 1.00 0.00 O ATOM 550 CB GLU A 39 6.748 -11.249 -3.212 1.00 0.00 C ATOM 551 CG GLU A 39 6.095 -12.480 -3.813 1.00 0.00 C ATOM 552 CD GLU A 39 7.010 -13.188 -4.778 1.00 0.00 C ATOM 553 OE1 GLU A 39 7.096 -12.775 -5.938 1.00 0.00 O ATOM 554 OE2 GLU A 39 7.655 -14.179 -4.384 1.00 0.00 O ATOM 0 H GLU A 39 4.742 -10.007 -3.730 1.00 0.00 H new ATOM 0 HA GLU A 39 5.667 -11.304 -1.372 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.942 -10.530 -4.008 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.714 -11.532 -2.795 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.809 -13.165 -3.015 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.179 -12.190 -4.328 1.00 0.00 H new ATOM 561 N MET A 40 6.590 -8.247 -1.861 1.00 0.00 N ATOM 562 CA MET A 40 7.344 -7.144 -1.269 1.00 0.00 C ATOM 563 C MET A 40 6.806 -6.839 0.107 1.00 0.00 C ATOM 564 O MET A 40 7.556 -6.573 1.023 1.00 0.00 O ATOM 565 CB MET A 40 7.306 -5.874 -2.144 1.00 0.00 C ATOM 566 CG MET A 40 8.223 -4.766 -1.619 1.00 0.00 C ATOM 567 SD MET A 40 8.607 -3.458 -2.814 1.00 0.00 S ATOM 568 CE MET A 40 7.006 -2.866 -3.247 1.00 0.00 C ATOM 0 H MET A 40 5.947 -7.974 -2.604 1.00 0.00 H new ATOM 0 HA MET A 40 8.385 -7.458 -1.199 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.599 -6.130 -3.162 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.283 -5.501 -2.191 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.756 -4.313 -0.745 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.157 -5.217 -1.284 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.103 -1.971 -3.862 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.473 -3.635 -3.806 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.450 -2.625 -2.341 1.00 0.00 H new ATOM 578 N ALA A 41 5.494 -6.927 0.234 1.00 0.00 N ATOM 579 CA ALA A 41 4.795 -6.624 1.478 1.00 0.00 C ATOM 580 C ALA A 41 5.308 -7.467 2.671 1.00 0.00 C ATOM 581 O ALA A 41 5.522 -6.938 3.747 1.00 0.00 O ATOM 582 CB ALA A 41 3.287 -6.819 1.284 1.00 0.00 C ATOM 0 H ALA A 41 4.876 -7.212 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 41 5.000 -5.582 1.725 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.768 -6.592 2.215 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.932 -6.152 0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.087 -7.852 1.000 1.00 0.00 H new ATOM 588 N GLU A 42 5.514 -8.764 2.457 1.00 0.00 N ATOM 589 CA GLU A 42 5.987 -9.670 3.528 1.00 0.00 C ATOM 590 C GLU A 42 7.507 -9.806 3.633 1.00 0.00 C ATOM 591 O GLU A 42 8.004 -10.401 4.596 1.00 0.00 O ATOM 592 CB GLU A 42 5.365 -11.052 3.466 1.00 0.00 C ATOM 593 CG GLU A 42 3.861 -11.121 3.741 1.00 0.00 C ATOM 594 CD GLU A 42 3.396 -12.547 3.793 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.549 -13.200 4.856 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.922 -13.063 2.778 1.00 0.00 O ATOM 0 H GLU A 42 5.364 -9.221 1.557 1.00 0.00 H new ATOM 0 HA GLU A 42 5.644 -9.166 4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.553 -11.470 2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.876 -11.692 4.185 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.636 -10.625 4.685 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.319 -10.585 2.962 1.00 0.00 H new ATOM 603 N ASN A 43 8.245 -9.332 2.648 1.00 0.00 N ATOM 604 CA ASN A 43 9.689 -9.509 2.667 1.00 0.00 C ATOM 605 C ASN A 43 10.482 -8.217 2.816 1.00 0.00 C ATOM 606 O ASN A 43 11.601 -8.237 3.334 1.00 0.00 O ATOM 607 CB ASN A 43 10.179 -10.262 1.436 1.00 0.00 C ATOM 608 CG ASN A 43 9.781 -11.733 1.413 1.00 0.00 C ATOM 609 OD1 ASN A 43 9.638 -12.374 2.441 1.00 0.00 O ATOM 610 ND2 ASN A 43 9.633 -12.281 0.245 1.00 0.00 N ATOM 0 H ASN A 43 7.881 -8.830 1.838 1.00 0.00 H new ATOM 0 HA ASN A 43 9.876 -10.099 3.564 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.785 -9.775 0.544 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.265 -10.189 1.386 1.00 0.00 H new ATOM 0 HD21 ASN A 43 9.392 -13.269 0.172 1.00 0.00 H new ATOM 0 HD22 ASN A 43 9.758 -11.723 -0.600 1.00 0.00 H new ATOM 617 N GLU A 44 9.938 -7.113 2.387 1.00 0.00 N ATOM 618 CA GLU A 44 10.678 -5.869 2.404 1.00 0.00 C ATOM 619 C GLU A 44 9.867 -4.783 3.084 1.00 0.00 C ATOM 620 O GLU A 44 8.638 -4.812 3.079 1.00 0.00 O ATOM 621 CB GLU A 44 11.046 -5.451 0.976 1.00 0.00 C ATOM 622 CG GLU A 44 11.939 -6.447 0.238 1.00 0.00 C ATOM 623 CD GLU A 44 12.148 -6.096 -1.218 1.00 0.00 C ATOM 624 OE1 GLU A 44 13.053 -5.281 -1.526 1.00 0.00 O ATOM 625 OE2 GLU A 44 11.406 -6.639 -2.061 1.00 0.00 O ATOM 0 H GLU A 44 8.988 -7.042 2.021 1.00 0.00 H new ATOM 0 HA GLU A 44 11.598 -6.017 2.969 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.129 -5.310 0.404 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.551 -4.486 1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 44 12.907 -6.495 0.736 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.496 -7.441 0.305 1.00 0.00 H new ATOM 632 N ASP A 45 10.554 -3.853 3.676 1.00 0.00 N ATOM 633 CA ASP A 45 9.921 -2.752 4.383 1.00 0.00 C ATOM 634 C ASP A 45 9.447 -1.698 3.377 1.00 0.00 C ATOM 635 O ASP A 45 10.261 -1.103 2.660 1.00 0.00 O ATOM 636 CB ASP A 45 10.916 -2.120 5.378 1.00 0.00 C ATOM 637 CG ASP A 45 11.469 -3.122 6.387 1.00 0.00 C ATOM 638 OD1 ASP A 45 12.490 -3.794 6.080 1.00 0.00 O ATOM 639 OD2 ASP A 45 10.902 -3.252 7.482 1.00 0.00 O ATOM 0 H ASP A 45 11.574 -3.826 3.689 1.00 0.00 H new ATOM 0 HA ASP A 45 9.062 -3.131 4.937 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.743 -1.677 4.824 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.421 -1.310 5.913 1.00 0.00 H new ATOM 644 N TYR A 46 8.139 -1.500 3.302 1.00 0.00 N ATOM 645 CA TYR A 46 7.542 -0.539 2.381 1.00 0.00 C ATOM 646 C TYR A 46 7.870 0.946 2.700 1.00 0.00 C ATOM 647 O TYR A 46 7.482 1.513 3.732 1.00 0.00 O ATOM 648 CB TYR A 46 6.004 -0.750 2.217 1.00 0.00 C ATOM 649 CG TYR A 46 5.345 0.295 1.333 1.00 0.00 C ATOM 650 CD1 TYR A 46 5.415 0.237 -0.050 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.679 1.378 1.901 1.00 0.00 C ATOM 652 CE1 TYR A 46 4.826 1.234 -0.828 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.115 2.356 1.122 1.00 0.00 C ATOM 654 CZ TYR A 46 4.184 2.272 -0.224 1.00 0.00 C ATOM 655 OH TYR A 46 3.647 3.263 -0.976 1.00 0.00 O ATOM 0 H TYR A 46 7.461 -2.000 3.877 1.00 0.00 H new ATOM 0 HA TYR A 46 8.019 -0.751 1.424 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.823 -1.739 1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.535 -0.732 3.201 1.00 0.00 H new ATOM 0 HD1 TYR A 46 5.928 -0.584 -0.528 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.605 1.449 2.976 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.879 1.183 -1.905 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.615 3.194 1.585 1.00 0.00 H new ATOM 0 HH TYR A 46 2.889 3.661 -0.499 1.00 0.00 H new ATOM 665 N ILE A 47 8.586 1.536 1.783 1.00 0.00 N ATOM 666 CA ILE A 47 8.875 2.941 1.785 1.00 0.00 C ATOM 667 C ILE A 47 7.966 3.575 0.730 1.00 0.00 C ATOM 668 O ILE A 47 7.736 2.959 -0.308 1.00 0.00 O ATOM 669 CB ILE A 47 10.364 3.214 1.416 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.310 2.493 2.398 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.656 4.714 1.382 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.134 2.904 3.846 1.00 0.00 C ATOM 0 H ILE A 47 8.995 1.038 0.993 1.00 0.00 H new ATOM 0 HA ILE A 47 8.704 3.358 2.777 1.00 0.00 H new ATOM 0 HB ILE A 47 10.542 2.816 0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.150 1.418 2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.341 2.686 2.100 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.702 4.875 1.122 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.019 5.192 0.638 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.455 5.146 2.362 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.836 2.351 4.469 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.324 3.973 3.947 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.115 2.685 4.165 1.00 0.00 H new ATOM 684 N CYS A 48 7.429 4.767 0.980 1.00 0.00 N ATOM 685 CA CYS A 48 6.508 5.357 0.026 1.00 0.00 C ATOM 686 C CYS A 48 7.198 6.502 -0.699 1.00 0.00 C ATOM 687 O CYS A 48 8.343 6.830 -0.399 1.00 0.00 O ATOM 688 CB CYS A 48 5.271 5.923 0.736 1.00 0.00 C ATOM 689 SG CYS A 48 5.536 7.556 1.517 1.00 0.00 S ATOM 0 H CYS A 48 7.612 5.327 1.813 1.00 0.00 H new ATOM 0 HA CYS A 48 6.201 4.579 -0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.458 6.005 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 48 4.949 5.215 1.500 1.00 0.00 H new ATOM 694 N ILE A 49 6.474 7.123 -1.615 1.00 0.00 N ATOM 695 CA ILE A 49 6.941 8.275 -2.366 1.00 0.00 C ATOM 696 C ILE A 49 7.391 9.437 -1.441 1.00 0.00 C ATOM 697 O ILE A 49 8.445 10.018 -1.650 1.00 0.00 O ATOM 698 CB ILE A 49 5.860 8.746 -3.372 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.341 9.958 -4.138 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.529 9.022 -2.687 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.414 10.367 -5.243 1.00 0.00 C ATOM 0 H ILE A 49 5.527 6.835 -1.862 1.00 0.00 H new ATOM 0 HA ILE A 49 7.822 7.962 -2.927 1.00 0.00 H new ATOM 0 HB ILE A 49 5.691 7.935 -4.080 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.461 10.792 -3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.325 9.747 -4.558 1.00 0.00 H new ATOM 0 HG21 ILE A 49 3.800 9.350 -3.428 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.173 8.112 -2.205 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.660 9.802 -1.937 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.818 11.242 -5.752 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.313 9.548 -5.955 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.436 10.609 -4.827 1.00 0.00 H new ATOM 713 N ASN A 50 6.608 9.711 -0.396 1.00 0.00 N ATOM 714 CA ASN A 50 6.901 10.813 0.545 1.00 0.00 C ATOM 715 C ASN A 50 8.032 10.433 1.494 1.00 0.00 C ATOM 716 O ASN A 50 8.762 11.282 1.975 1.00 0.00 O ATOM 717 CB ASN A 50 5.651 11.213 1.360 1.00 0.00 C ATOM 718 CG ASN A 50 4.527 11.765 0.498 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.690 11.020 -0.001 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.489 13.078 0.342 1.00 0.00 N ATOM 0 H ASN A 50 5.762 9.187 -0.173 1.00 0.00 H new ATOM 0 HA ASN A 50 7.210 11.670 -0.053 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.288 10.343 1.907 1.00 0.00 H new ATOM 0 HB3 ASN A 50 5.932 11.961 2.102 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.745 13.505 -0.210 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.204 13.664 0.773 1.00 0.00 H new ATOM 727 N CYS A 51 8.167 9.134 1.758 1.00 0.00 N ATOM 728 CA CYS A 51 9.260 8.633 2.594 1.00 0.00 C ATOM 729 C CYS A 51 10.569 8.609 1.819 1.00 0.00 C ATOM 730 O CYS A 51 11.641 8.685 2.382 1.00 0.00 O ATOM 731 CB CYS A 51 8.981 7.223 3.140 1.00 0.00 C ATOM 732 SG CYS A 51 7.773 7.085 4.488 1.00 0.00 S ATOM 0 H CYS A 51 7.537 8.412 1.408 1.00 0.00 H new ATOM 0 HA CYS A 51 9.338 9.320 3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.638 6.601 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 51 9.924 6.801 3.486 1.00 0.00 H new ATOM 737 N ALA A 52 10.467 8.510 0.534 1.00 0.00 N ATOM 738 CA ALA A 52 11.650 8.408 -0.309 1.00 0.00 C ATOM 739 C ALA A 52 12.223 9.791 -0.656 1.00 0.00 C ATOM 740 CB ALA A 52 11.316 7.624 -1.567 1.00 0.00 C ATOM 0 H ALA A 52 9.581 8.496 0.028 1.00 0.00 H new ATOM 0 HA ALA A 52 12.422 7.876 0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.203 7.550 -2.196 1.00 0.00 H new ATOM 0 HB2 ALA A 52 10.980 6.624 -1.294 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.525 8.136 -2.115 1.00 0.00 H new TER 746 ALA A 52 HETATM 747 ZN ZN A 53 5.639 7.437 3.793 1.00 0.00 ZN HETATM 748 ZN ZN A 54 -5.220 2.912 -1.944 1.00 0.00 ZN