USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 374 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -153:sc= 0.0432 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0305 X(o=-0.031,f=-0.34) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 98:sc= 1.04 USER MOD Single : A 18 TYR OH : rot 180:sc= -4.06! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.658 X(o=-0.66,f=-0.28) USER MOD Single : A 41 MET CE :methyl -179:sc= -3.86! (180deg=-3.94!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.146 -3.912 -7.477 1.00 0.00 N ATOM 2 CA MET A 1 -8.195 -2.498 -7.063 1.00 0.00 C ATOM 3 C MET A 1 -8.069 -1.599 -8.284 1.00 0.00 C ATOM 4 O MET A 1 -8.334 -2.015 -9.410 1.00 0.00 O ATOM 5 CB MET A 1 -7.126 -2.211 -6.016 1.00 0.00 C ATOM 6 CG MET A 1 -7.747 -1.929 -4.672 1.00 0.00 C ATOM 7 SD MET A 1 -6.390 -1.867 -3.447 1.00 0.00 S ATOM 8 CE MET A 1 -6.530 -3.517 -2.745 1.00 0.00 C ATOM 0 H1 MET A 1 -8.664 -4.494 -6.788 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.583 -4.014 -8.415 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.156 -4.227 -7.520 1.00 0.00 H new ATOM 0 HA MET A 1 -9.157 -2.286 -6.597 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.451 -3.063 -5.937 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.525 -1.357 -6.329 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.291 -0.985 -4.691 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.466 -2.706 -4.410 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.770 -3.650 -1.975 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.519 -3.642 -2.305 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.385 -4.260 -3.530 1.00 0.00 H new ATOM 20 N VAL A 2 -7.692 -0.348 -8.038 1.00 0.00 N ATOM 21 CA VAL A 2 -7.728 0.682 -9.068 1.00 0.00 C ATOM 22 C VAL A 2 -6.386 0.758 -9.791 1.00 0.00 C ATOM 23 O VAL A 2 -6.329 0.705 -11.019 1.00 0.00 O ATOM 24 CB VAL A 2 -8.174 2.031 -8.465 1.00 0.00 C ATOM 25 CG1 VAL A 2 -8.398 3.100 -9.527 1.00 0.00 C ATOM 26 CG2 VAL A 2 -9.406 1.872 -7.587 1.00 0.00 C ATOM 0 H VAL A 2 -7.357 -0.023 -7.131 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.471 0.420 -9.821 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.351 2.372 -7.836 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.710 4.028 -9.049 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.471 3.268 -10.075 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.173 2.769 -10.218 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.690 2.842 -7.180 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.228 1.473 -8.182 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.184 1.187 -6.769 1.00 0.00 H new ATOM 36 N ASN A 3 -5.339 1.038 -9.023 1.00 0.00 N ATOM 37 CA ASN A 3 -4.051 1.424 -9.585 1.00 0.00 C ATOM 38 C ASN A 3 -3.482 0.291 -10.433 1.00 0.00 C ATOM 39 O ASN A 3 -3.776 0.184 -11.622 1.00 0.00 O ATOM 40 CB ASN A 3 -3.100 1.946 -8.512 1.00 0.00 C ATOM 41 CG ASN A 3 -2.921 3.453 -8.551 1.00 0.00 C ATOM 42 OD1 ASN A 3 -2.023 3.965 -9.234 1.00 0.00 O ATOM 43 ND2 ASN A 3 -3.853 4.171 -7.925 1.00 0.00 N ATOM 0 H ASN A 3 -5.358 1.004 -8.004 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.194 2.268 -10.260 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.476 1.657 -7.531 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.128 1.468 -8.634 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.847 5.188 -7.997 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.573 3.703 -7.374 1.00 0.00 H new ATOM 50 N LYS A 4 -2.574 -0.473 -9.833 1.00 0.00 N ATOM 51 CA LYS A 4 -1.733 -1.399 -10.583 1.00 0.00 C ATOM 52 C LYS A 4 -1.695 -2.759 -9.902 1.00 0.00 C ATOM 53 O LYS A 4 -0.832 -3.042 -9.071 1.00 0.00 O ATOM 54 CB LYS A 4 -0.308 -0.867 -10.747 1.00 0.00 C ATOM 55 CG LYS A 4 -0.040 -0.219 -12.106 1.00 0.00 C ATOM 56 CD LYS A 4 1.438 -0.019 -12.388 1.00 0.00 C ATOM 57 CE LYS A 4 1.736 0.813 -13.564 1.00 0.00 C ATOM 58 NZ LYS A 4 2.667 1.918 -13.225 1.00 0.00 N ATOM 0 H LYS A 4 -2.402 -0.469 -8.828 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.174 -1.502 -11.575 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.111 -0.137 -9.962 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.394 -1.688 -10.602 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.473 -0.840 -12.890 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.546 0.746 -12.148 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.902 0.435 -11.512 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.903 -0.996 -12.525 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.174 0.194 -14.348 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.810 1.226 -13.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.857 2.485 -14.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.238 2.522 -12.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.560 1.522 -12.867 1.00 0.00 H new ATOM 72 N GLN A 5 -2.754 -3.542 -10.119 1.00 0.00 N ATOM 73 CA GLN A 5 -2.711 -4.970 -9.812 1.00 0.00 C ATOM 74 C GLN A 5 -2.463 -5.192 -8.326 1.00 0.00 C ATOM 75 O GLN A 5 -2.525 -4.265 -7.523 1.00 0.00 O ATOM 76 CB GLN A 5 -1.682 -5.719 -10.662 1.00 0.00 C ATOM 77 CG GLN A 5 -1.668 -5.295 -12.119 1.00 0.00 C ATOM 78 CD GLN A 5 -0.281 -5.002 -12.635 1.00 0.00 C ATOM 79 OE1 GLN A 5 0.709 -5.596 -12.215 1.00 0.00 O ATOM 80 NE2 GLN A 5 -0.205 -4.013 -13.523 1.00 0.00 N ATOM 0 H GLN A 5 -3.641 -3.215 -10.502 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.687 -5.384 -10.067 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.690 -5.562 -10.238 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.887 -6.788 -10.606 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.116 -6.082 -12.725 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.289 -4.408 -12.239 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.055 -3.549 -13.843 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.703 -3.720 -13.883 1.00 0.00 H new ATOM 89 N LYS A 6 -2.161 -6.439 -7.978 1.00 0.00 N ATOM 90 CA LYS A 6 -1.679 -6.775 -6.646 1.00 0.00 C ATOM 91 C LYS A 6 -0.235 -7.264 -6.713 1.00 0.00 C ATOM 92 O LYS A 6 0.518 -6.867 -7.610 1.00 0.00 O ATOM 93 CB LYS A 6 -2.542 -7.853 -5.987 1.00 0.00 C ATOM 94 CG LYS A 6 -2.572 -9.176 -6.752 1.00 0.00 C ATOM 95 CD LYS A 6 -3.350 -10.263 -6.033 1.00 0.00 C ATOM 96 CE LYS A 6 -2.936 -10.506 -4.642 1.00 0.00 C ATOM 97 NZ LYS A 6 -3.534 -11.755 -4.107 1.00 0.00 N ATOM 0 H LYS A 6 -2.243 -7.238 -8.607 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.737 -5.869 -6.043 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.170 -8.036 -4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.561 -7.479 -5.888 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.014 -9.011 -7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.550 -9.517 -6.916 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.407 -9.998 -6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.250 -11.192 -6.594 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.849 -10.571 -4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.235 -9.663 -4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.222 -11.896 -3.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.571 -11.683 -4.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.228 -12.562 -4.687 1.00 0.00 H new ATOM 111 N VAL A 7 0.228 -7.813 -5.592 1.00 0.00 N ATOM 112 CA VAL A 7 1.530 -8.454 -5.541 1.00 0.00 C ATOM 113 C VAL A 7 2.641 -7.468 -5.887 1.00 0.00 C ATOM 114 O VAL A 7 2.425 -6.261 -5.950 1.00 0.00 O ATOM 115 CB VAL A 7 1.549 -9.738 -6.392 1.00 0.00 C ATOM 116 CG1 VAL A 7 0.395 -10.679 -6.056 1.00 0.00 C ATOM 117 CG2 VAL A 7 1.584 -9.438 -7.881 1.00 0.00 C ATOM 0 H VAL A 7 -0.283 -7.824 -4.709 1.00 0.00 H new ATOM 0 HA VAL A 7 1.726 -8.774 -4.518 1.00 0.00 H new ATOM 0 HB VAL A 7 2.475 -10.253 -6.134 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.456 -11.568 -6.684 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.457 -10.971 -5.008 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.553 -10.171 -6.236 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.596 -10.373 -8.440 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.701 -8.862 -8.157 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.480 -8.863 -8.115 1.00 0.00 H new ATOM 127 N CYS A 8 3.821 -8.019 -6.164 1.00 0.00 N ATOM 128 CA CYS A 8 4.943 -7.239 -6.644 1.00 0.00 C ATOM 129 C CYS A 8 5.054 -7.377 -8.186 1.00 0.00 C ATOM 130 O CYS A 8 5.817 -8.221 -8.689 1.00 0.00 O ATOM 131 CB CYS A 8 6.252 -7.646 -5.985 1.00 0.00 C ATOM 132 SG CYS A 8 7.601 -6.458 -6.217 1.00 0.00 S ATOM 0 H CYS A 8 4.019 -9.014 -6.060 1.00 0.00 H new ATOM 0 HA CYS A 8 4.760 -6.198 -6.378 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.082 -7.781 -4.917 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.561 -8.612 -6.383 1.00 0.00 H new ATOM 137 N PRO A 9 4.641 -6.278 -8.859 1.00 0.00 N ATOM 138 CA PRO A 9 4.917 -6.071 -10.302 1.00 0.00 C ATOM 139 C PRO A 9 6.400 -6.062 -10.653 1.00 0.00 C ATOM 140 O PRO A 9 6.775 -6.150 -11.819 1.00 0.00 O ATOM 141 CB PRO A 9 4.205 -4.780 -10.690 1.00 0.00 C ATOM 142 CG PRO A 9 3.233 -4.431 -9.600 1.00 0.00 C ATOM 143 CD PRO A 9 3.625 -5.281 -8.402 1.00 0.00 C ATOM 0 HA PRO A 9 4.538 -6.915 -10.879 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.927 -3.975 -10.827 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.683 -4.905 -11.639 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.282 -3.369 -9.358 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.209 -4.640 -9.909 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.034 -4.656 -7.608 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.752 -5.787 -7.991 1.00 0.00 H new ATOM 151 N ALA A 10 7.233 -5.957 -9.621 1.00 0.00 N ATOM 152 CA ALA A 10 8.661 -5.742 -9.809 1.00 0.00 C ATOM 153 C ALA A 10 9.391 -7.074 -9.935 1.00 0.00 C ATOM 154 O ALA A 10 9.826 -7.449 -11.026 1.00 0.00 O ATOM 155 CB ALA A 10 9.233 -4.893 -8.682 1.00 0.00 C ATOM 0 H ALA A 10 6.941 -6.018 -8.646 1.00 0.00 H new ATOM 0 HA ALA A 10 8.810 -5.193 -10.739 1.00 0.00 H new ATOM 0 HB1 ALA A 10 10.301 -4.746 -8.844 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.732 -3.925 -8.665 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.077 -5.399 -7.730 1.00 0.00 H new ATOM 161 N CYS A 11 9.306 -7.880 -8.874 1.00 0.00 N ATOM 162 CA CYS A 11 10.106 -9.095 -8.797 1.00 0.00 C ATOM 163 C CYS A 11 9.293 -10.330 -9.159 1.00 0.00 C ATOM 164 O CYS A 11 9.813 -11.451 -9.143 1.00 0.00 O ATOM 165 CB CYS A 11 10.837 -9.221 -7.474 1.00 0.00 C ATOM 166 SG CYS A 11 9.816 -9.413 -6.000 1.00 0.00 S ATOM 0 H CYS A 11 8.700 -7.714 -8.070 1.00 0.00 H new ATOM 0 HA CYS A 11 10.887 -9.017 -9.553 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.509 -10.077 -7.537 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.460 -8.336 -7.344 1.00 0.00 H new ATOM 171 N GLU A 12 7.979 -10.152 -9.250 1.00 0.00 N ATOM 172 CA GLU A 12 7.031 -11.259 -9.213 1.00 0.00 C ATOM 173 C GLU A 12 7.166 -12.027 -7.899 1.00 0.00 C ATOM 174 O GLU A 12 7.267 -13.254 -7.881 1.00 0.00 O ATOM 175 CB GLU A 12 7.267 -12.133 -10.434 1.00 0.00 C ATOM 176 CG GLU A 12 7.461 -11.404 -11.738 1.00 0.00 C ATOM 177 CD GLU A 12 6.331 -11.432 -12.727 1.00 0.00 C ATOM 178 OE1 GLU A 12 5.246 -11.942 -12.507 1.00 0.00 O ATOM 179 OE2 GLU A 12 6.576 -10.738 -13.739 1.00 0.00 O ATOM 0 H GLU A 12 7.542 -9.236 -9.351 1.00 0.00 H new ATOM 0 HA GLU A 12 6.005 -10.894 -9.249 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.147 -12.750 -10.251 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.420 -12.810 -10.541 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.682 -10.361 -11.510 1.00 0.00 H new ATOM 0 HG3 GLU A 12 8.344 -11.817 -12.225 1.00 0.00 H new ATOM 186 N SER A 13 6.977 -11.305 -6.796 1.00 0.00 N ATOM 187 CA SER A 13 6.665 -11.922 -5.510 1.00 0.00 C ATOM 188 C SER A 13 5.254 -11.544 -5.073 1.00 0.00 C ATOM 189 O SER A 13 4.679 -10.576 -5.567 1.00 0.00 O ATOM 190 CB SER A 13 7.692 -11.555 -4.449 1.00 0.00 C ATOM 191 OG SER A 13 8.949 -12.152 -4.712 1.00 0.00 O ATOM 0 H SER A 13 7.035 -10.287 -6.768 1.00 0.00 H new ATOM 0 HA SER A 13 6.709 -13.004 -5.632 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.804 -10.472 -4.410 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.335 -11.874 -3.470 1.00 0.00 H new ATOM 0 HG SER A 13 9.531 -11.504 -5.161 1.00 0.00 H new ATOM 197 N ALA A 14 4.808 -12.185 -3.996 1.00 0.00 N ATOM 198 CA ALA A 14 3.476 -11.942 -3.458 1.00 0.00 C ATOM 199 C ALA A 14 3.493 -11.821 -1.936 1.00 0.00 C ATOM 200 O ALA A 14 2.506 -11.406 -1.327 1.00 0.00 O ATOM 201 CB ALA A 14 2.532 -13.058 -3.894 1.00 0.00 C ATOM 0 H ALA A 14 5.351 -12.877 -3.480 1.00 0.00 H new ATOM 0 HA ALA A 14 3.120 -10.991 -3.855 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.537 -12.872 -3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.481 -13.087 -4.982 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.902 -14.014 -3.522 1.00 0.00 H new ATOM 207 N GLU A 15 4.626 -12.170 -1.345 1.00 0.00 N ATOM 208 CA GLU A 15 4.878 -11.872 0.063 1.00 0.00 C ATOM 209 C GLU A 15 5.080 -10.371 0.252 1.00 0.00 C ATOM 210 O GLU A 15 6.209 -9.882 0.239 1.00 0.00 O ATOM 211 CB GLU A 15 6.103 -12.667 0.496 1.00 0.00 C ATOM 212 CG GLU A 15 6.084 -14.135 0.165 1.00 0.00 C ATOM 213 CD GLU A 15 6.322 -14.532 -1.265 1.00 0.00 C ATOM 214 OE1 GLU A 15 7.106 -13.963 -2.006 1.00 0.00 O ATOM 215 OE2 GLU A 15 5.495 -15.384 -1.658 1.00 0.00 O ATOM 0 H GLU A 15 5.387 -12.660 -1.815 1.00 0.00 H new ATOM 0 HA GLU A 15 4.027 -12.159 0.681 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.984 -12.221 0.033 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.220 -12.559 1.574 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.838 -14.627 0.780 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.116 -14.534 0.467 1.00 0.00 H new ATOM 222 N LEU A 16 3.973 -9.637 0.153 1.00 0.00 N ATOM 223 CA LEU A 16 3.991 -8.202 0.403 1.00 0.00 C ATOM 224 C LEU A 16 3.787 -7.920 1.889 1.00 0.00 C ATOM 225 O LEU A 16 3.768 -8.836 2.707 1.00 0.00 O ATOM 226 CB LEU A 16 2.936 -7.551 -0.504 1.00 0.00 C ATOM 227 CG LEU A 16 3.114 -7.725 -2.003 1.00 0.00 C ATOM 228 CD1 LEU A 16 2.046 -6.963 -2.774 1.00 0.00 C ATOM 229 CD2 LEU A 16 4.501 -7.222 -2.389 1.00 0.00 C ATOM 0 H LEU A 16 3.058 -10.012 -0.097 1.00 0.00 H new ATOM 0 HA LEU A 16 4.959 -7.765 0.157 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.960 -7.951 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.915 -6.483 -0.287 1.00 0.00 H new ATOM 0 HG LEU A 16 3.013 -8.780 -2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.198 -7.106 -3.844 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.060 -7.335 -2.495 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.113 -5.901 -2.536 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.645 -7.340 -3.463 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.593 -6.169 -2.124 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.258 -7.797 -1.856 1.00 0.00 H new ATOM 241 N ILE A 17 3.858 -6.636 2.234 1.00 0.00 N ATOM 242 CA ILE A 17 3.635 -6.202 3.605 1.00 0.00 C ATOM 243 C ILE A 17 2.922 -4.854 3.628 1.00 0.00 C ATOM 244 O ILE A 17 2.505 -4.344 2.589 1.00 0.00 O ATOM 245 CB ILE A 17 5.002 -6.153 4.391 1.00 0.00 C ATOM 246 CG1 ILE A 17 6.070 -5.458 3.505 1.00 0.00 C ATOM 247 CG2 ILE A 17 5.462 -7.545 4.874 1.00 0.00 C ATOM 248 CD1 ILE A 17 7.503 -5.487 4.089 1.00 0.00 C ATOM 0 H ILE A 17 4.068 -5.881 1.581 1.00 0.00 H new ATOM 0 HA ILE A 17 2.989 -6.923 4.106 1.00 0.00 H new ATOM 0 HB ILE A 17 4.858 -5.570 5.300 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.080 -5.937 2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.775 -4.420 3.349 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.407 -7.451 5.408 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.709 -7.966 5.540 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.595 -8.203 4.015 1.00 0.00 H new ATOM 0 HD11 ILE A 17 8.185 -4.980 3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.513 -4.981 5.054 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.822 -6.521 4.219 1.00 0.00 H new ATOM 260 N TYR A 18 2.600 -4.406 4.839 1.00 0.00 N ATOM 261 CA TYR A 18 1.960 -3.112 5.028 1.00 0.00 C ATOM 262 C TYR A 18 2.567 -2.391 6.229 1.00 0.00 C ATOM 263 O TYR A 18 3.062 -3.029 7.159 1.00 0.00 O ATOM 264 CB TYR A 18 0.433 -3.266 5.194 1.00 0.00 C ATOM 265 CG TYR A 18 -0.299 -1.970 5.451 1.00 0.00 C ATOM 266 CD1 TYR A 18 0.014 -0.803 4.750 1.00 0.00 C ATOM 267 CD2 TYR A 18 -1.274 -1.896 6.446 1.00 0.00 C ATOM 268 CE1 TYR A 18 -0.645 0.397 5.010 1.00 0.00 C ATOM 269 CE2 TYR A 18 -1.950 -0.709 6.711 1.00 0.00 C ATOM 270 CZ TYR A 18 -1.627 0.438 5.998 1.00 0.00 C ATOM 271 OH TYR A 18 -2.273 1.598 6.324 1.00 0.00 O ATOM 0 H TYR A 18 2.773 -4.921 5.702 1.00 0.00 H new ATOM 0 HA TYR A 18 2.137 -2.510 4.137 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.026 -3.727 4.294 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.236 -3.950 6.019 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.782 -0.831 3.991 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.509 -2.778 7.023 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.397 1.287 4.451 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.721 -0.680 7.467 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.924 1.421 7.035 1.00 0.00 H new ATOM 281 N ASP A 19 2.713 -1.077 6.089 1.00 0.00 N ATOM 282 CA ASP A 19 3.511 -0.283 7.008 1.00 0.00 C ATOM 283 C ASP A 19 2.616 0.763 7.706 1.00 0.00 C ATOM 284 O ASP A 19 2.434 1.888 7.219 1.00 0.00 O ATOM 285 CB ASP A 19 4.737 0.317 6.334 1.00 0.00 C ATOM 286 CG ASP A 19 5.924 0.474 7.267 1.00 0.00 C ATOM 287 OD1 ASP A 19 6.414 -0.510 7.839 1.00 0.00 O ATOM 288 OD2 ASP A 19 6.412 1.622 7.352 1.00 0.00 O ATOM 0 H ASP A 19 2.282 -0.538 5.338 1.00 0.00 H new ATOM 0 HA ASP A 19 3.913 -0.936 7.782 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.026 -0.315 5.494 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.476 1.292 5.924 1.00 0.00 H new ATOM 293 N PRO A 20 2.030 0.350 8.848 1.00 0.00 N ATOM 294 CA PRO A 20 0.972 1.140 9.528 1.00 0.00 C ATOM 295 C PRO A 20 1.435 2.527 9.969 1.00 0.00 C ATOM 296 O PRO A 20 0.639 3.329 10.456 1.00 0.00 O ATOM 297 CB PRO A 20 0.468 0.288 10.685 1.00 0.00 C ATOM 298 CG PRO A 20 1.338 -0.929 10.800 1.00 0.00 C ATOM 299 CD PRO A 20 2.141 -0.984 9.507 1.00 0.00 C ATOM 0 HA PRO A 20 0.163 1.357 8.830 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.492 0.859 11.613 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.569 -0.003 10.516 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.995 -0.860 11.667 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.737 -1.830 10.927 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.184 -1.223 9.714 1.00 0.00 H new ATOM 0 HD3 PRO A 20 1.759 -1.767 8.852 1.00 0.00 H new ATOM 307 N GLU A 21 2.753 2.696 10.002 1.00 0.00 N ATOM 308 CA GLU A 21 3.365 3.896 10.554 1.00 0.00 C ATOM 309 C GLU A 21 3.322 5.027 9.526 1.00 0.00 C ATOM 310 O GLU A 21 2.949 6.154 9.852 1.00 0.00 O ATOM 311 CB GLU A 21 4.796 3.555 10.949 1.00 0.00 C ATOM 312 CG GLU A 21 4.966 2.320 11.792 1.00 0.00 C ATOM 313 CD GLU A 21 6.236 1.532 11.628 1.00 0.00 C ATOM 314 OE1 GLU A 21 7.240 2.273 11.556 1.00 0.00 O ATOM 315 OE2 GLU A 21 6.300 0.318 11.722 1.00 0.00 O ATOM 0 H GLU A 21 3.421 2.010 9.650 1.00 0.00 H new ATOM 0 HA GLU A 21 2.820 4.239 11.434 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.385 3.435 10.040 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.215 4.403 11.491 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.887 2.615 12.838 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.129 1.654 11.584 1.00 0.00 H new ATOM 322 N ARG A 22 3.418 4.633 8.258 1.00 0.00 N ATOM 323 CA ARG A 22 3.383 5.586 7.159 1.00 0.00 C ATOM 324 C ARG A 22 2.122 5.387 6.322 1.00 0.00 C ATOM 325 O ARG A 22 1.793 6.216 5.475 1.00 0.00 O ATOM 326 CB ARG A 22 4.622 5.466 6.262 1.00 0.00 C ATOM 327 CG ARG A 22 5.939 5.334 7.015 1.00 0.00 C ATOM 328 CD ARG A 22 6.964 4.610 6.209 1.00 0.00 C ATOM 329 NE ARG A 22 8.171 4.338 6.975 1.00 0.00 N ATOM 330 CZ ARG A 22 8.936 5.296 7.501 1.00 0.00 C ATOM 331 NH1 ARG A 22 8.753 6.577 7.197 1.00 0.00 N ATOM 332 NH2 ARG A 22 9.940 4.956 8.309 1.00 0.00 N ATOM 0 H ARG A 22 3.520 3.660 7.970 1.00 0.00 H new ATOM 0 HA ARG A 22 3.377 6.585 7.596 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.502 4.599 5.612 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.674 6.343 5.617 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.312 6.325 7.273 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.771 4.803 7.952 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.544 3.671 5.849 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.219 5.203 5.330 1.00 0.00 H new ATOM 0 HE ARG A 22 8.446 3.366 7.117 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.014 6.847 6.548 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.352 7.290 7.613 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.116 3.973 8.518 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.533 5.678 8.718 1.00 0.00 H new ATOM 346 N GLY A 23 1.534 4.204 6.452 1.00 0.00 N ATOM 347 CA GLY A 23 0.477 3.762 5.553 1.00 0.00 C ATOM 348 C GLY A 23 1.060 3.343 4.208 1.00 0.00 C ATOM 349 O GLY A 23 0.686 3.872 3.164 1.00 0.00 O ATOM 0 H GLY A 23 1.775 3.529 7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.062 2.926 5.999 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.245 4.566 5.408 1.00 0.00 H new ATOM 353 N GLU A 24 2.023 2.430 4.265 1.00 0.00 N ATOM 354 CA GLU A 24 2.800 2.060 3.088 1.00 0.00 C ATOM 355 C GLU A 24 2.790 0.540 2.912 1.00 0.00 C ATOM 356 O GLU A 24 3.355 -0.183 3.735 1.00 0.00 O ATOM 357 CB GLU A 24 4.216 2.590 3.277 1.00 0.00 C ATOM 358 CG GLU A 24 5.167 2.339 2.137 1.00 0.00 C ATOM 359 CD GLU A 24 6.576 2.844 2.280 1.00 0.00 C ATOM 360 OE1 GLU A 24 6.900 4.008 2.120 1.00 0.00 O ATOM 361 OE2 GLU A 24 7.394 1.910 2.422 1.00 0.00 O ATOM 0 H GLU A 24 2.285 1.932 5.116 1.00 0.00 H new ATOM 0 HA GLU A 24 2.369 2.493 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.161 3.665 3.450 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.634 2.143 4.179 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.212 1.263 1.968 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.740 2.786 1.239 1.00 0.00 H new ATOM 368 N ILE A 25 2.374 0.113 1.726 1.00 0.00 N ATOM 369 CA ILE A 25 2.487 -1.284 1.329 1.00 0.00 C ATOM 370 C ILE A 25 3.736 -1.487 0.472 1.00 0.00 C ATOM 371 O ILE A 25 4.025 -0.670 -0.404 1.00 0.00 O ATOM 372 CB ILE A 25 1.185 -1.752 0.576 1.00 0.00 C ATOM 373 CG1 ILE A 25 -0.062 -1.195 1.310 1.00 0.00 C ATOM 374 CG2 ILE A 25 1.117 -3.286 0.400 1.00 0.00 C ATOM 375 CD1 ILE A 25 -0.475 0.233 0.876 1.00 0.00 C ATOM 0 H ILE A 25 1.954 0.717 1.020 1.00 0.00 H new ATOM 0 HA ILE A 25 2.588 -1.901 2.222 1.00 0.00 H new ATOM 0 HB ILE A 25 1.211 -1.346 -0.435 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.901 -1.870 1.140 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.133 -1.194 2.382 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.199 -3.552 -0.125 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.977 -3.624 -0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.127 -3.765 1.379 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.355 0.544 1.439 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.344 0.924 1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.705 0.237 -0.189 1.00 0.00 H new ATOM 387 N VAL A 26 4.580 -2.413 0.916 1.00 0.00 N ATOM 388 CA VAL A 26 5.884 -2.620 0.302 1.00 0.00 C ATOM 389 C VAL A 26 6.057 -4.093 -0.077 1.00 0.00 C ATOM 390 O VAL A 26 5.355 -4.956 0.454 1.00 0.00 O ATOM 391 CB VAL A 26 7.010 -2.096 1.214 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.343 -1.972 0.486 1.00 0.00 C ATOM 393 CG2 VAL A 26 6.635 -0.782 1.881 1.00 0.00 C ATOM 0 H VAL A 26 4.382 -3.033 1.701 1.00 0.00 H new ATOM 0 HA VAL A 26 5.946 -2.042 -0.620 1.00 0.00 H new ATOM 0 HB VAL A 26 7.137 -2.846 1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.101 -1.599 1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.645 -2.950 0.110 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.239 -1.279 -0.349 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.457 -0.448 2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.437 -0.030 1.117 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.742 -0.925 2.490 1.00 0.00 H new ATOM 403 N CYS A 27 7.204 -4.369 -0.693 1.00 0.00 N ATOM 404 CA CYS A 27 7.633 -5.738 -0.948 1.00 0.00 C ATOM 405 C CYS A 27 8.418 -6.277 0.246 1.00 0.00 C ATOM 406 O CYS A 27 9.326 -5.618 0.749 1.00 0.00 O ATOM 407 CB CYS A 27 8.442 -5.822 -2.239 1.00 0.00 C ATOM 408 SG CYS A 27 8.714 -7.501 -2.855 1.00 0.00 S ATOM 0 H CYS A 27 7.855 -3.657 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 27 6.750 -6.364 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.931 -5.245 -3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.410 -5.348 -2.076 1.00 0.00 H new ATOM 413 N ALA A 28 8.168 -7.541 0.565 1.00 0.00 N ATOM 414 CA ALA A 28 9.000 -8.279 1.508 1.00 0.00 C ATOM 415 C ALA A 28 10.043 -9.105 0.761 1.00 0.00 C ATOM 416 O ALA A 28 10.580 -10.074 1.292 1.00 0.00 O ATOM 417 CB ALA A 28 8.131 -9.165 2.396 1.00 0.00 C ATOM 0 H ALA A 28 7.391 -8.079 0.182 1.00 0.00 H new ATOM 0 HA ALA A 28 9.526 -7.569 2.147 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.764 -9.711 3.096 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.427 -8.545 2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.581 -9.873 1.776 1.00 0.00 H new ATOM 423 N LYS A 29 10.375 -8.646 -0.440 1.00 0.00 N ATOM 424 CA LYS A 29 11.461 -9.234 -1.214 1.00 0.00 C ATOM 425 C LYS A 29 12.456 -8.160 -1.634 1.00 0.00 C ATOM 426 O LYS A 29 13.502 -7.988 -1.007 1.00 0.00 O ATOM 427 CB LYS A 29 10.950 -9.962 -2.458 1.00 0.00 C ATOM 428 CG LYS A 29 11.583 -11.336 -2.677 1.00 0.00 C ATOM 429 CD LYS A 29 13.100 -11.310 -2.629 1.00 0.00 C ATOM 430 CE LYS A 29 13.735 -12.622 -2.429 1.00 0.00 C ATOM 431 NZ LYS A 29 13.819 -13.383 -3.702 1.00 0.00 N ATOM 0 H LYS A 29 9.906 -7.866 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 29 11.952 -9.964 -0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 29 9.869 -10.079 -2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.141 -9.342 -3.334 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.214 -12.024 -1.917 1.00 0.00 H new ATOM 0 HG3 LYS A 29 11.263 -11.726 -3.643 1.00 0.00 H new ATOM 0 HD2 LYS A 29 13.471 -10.881 -3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.412 -10.645 -1.824 1.00 0.00 H new ATOM 0 HE2 LYS A 29 14.735 -12.485 -2.019 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.166 -13.196 -1.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.271 -14.303 -3.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.862 -13.534 -4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 14.383 -12.846 -4.391 1.00 0.00 H new ATOM 445 N CYS A 30 12.030 -7.313 -2.574 1.00 0.00 N ATOM 446 CA CYS A 30 12.959 -6.400 -3.230 1.00 0.00 C ATOM 447 C CYS A 30 13.059 -5.074 -2.489 1.00 0.00 C ATOM 448 O CYS A 30 13.814 -4.186 -2.897 1.00 0.00 O ATOM 449 CB CYS A 30 12.631 -6.225 -4.706 1.00 0.00 C ATOM 450 SG CYS A 30 10.999 -5.545 -5.074 1.00 0.00 S ATOM 0 H CYS A 30 11.063 -7.243 -2.892 1.00 0.00 H new ATOM 0 HA CYS A 30 13.949 -6.853 -3.188 1.00 0.00 H new ATOM 0 HB2 CYS A 30 13.384 -5.574 -5.151 1.00 0.00 H new ATOM 0 HB3 CYS A 30 12.718 -7.195 -5.196 1.00 0.00 H new ATOM 455 N GLY A 31 12.076 -4.839 -1.614 1.00 0.00 N ATOM 456 CA GLY A 31 12.044 -3.614 -0.827 1.00 0.00 C ATOM 457 C GLY A 31 11.044 -2.611 -1.399 1.00 0.00 C ATOM 458 O GLY A 31 10.994 -1.462 -0.943 1.00 0.00 O ATOM 0 H GLY A 31 11.301 -5.478 -1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 31 11.778 -3.849 0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.038 -3.167 -0.805 1.00 0.00 H new ATOM 462 N TYR A 32 10.568 -2.930 -2.602 1.00 0.00 N ATOM 463 CA TYR A 32 9.814 -1.986 -3.413 1.00 0.00 C ATOM 464 C TYR A 32 8.456 -1.707 -2.772 1.00 0.00 C ATOM 465 O TYR A 32 7.663 -2.623 -2.562 1.00 0.00 O ATOM 466 CB TYR A 32 9.656 -2.484 -4.861 1.00 0.00 C ATOM 467 CG TYR A 32 8.812 -1.595 -5.745 1.00 0.00 C ATOM 468 CD1 TYR A 32 9.272 -0.330 -6.115 1.00 0.00 C ATOM 469 CD2 TYR A 32 7.631 -2.060 -6.328 1.00 0.00 C ATOM 470 CE1 TYR A 32 8.552 0.474 -6.994 1.00 0.00 C ATOM 471 CE2 TYR A 32 6.883 -1.257 -7.188 1.00 0.00 C ATOM 472 CZ TYR A 32 7.366 0.003 -7.539 1.00 0.00 C ATOM 473 OH TYR A 32 6.713 0.799 -8.438 1.00 0.00 O ATOM 0 H TYR A 32 10.695 -3.844 -3.036 1.00 0.00 H new ATOM 0 HA TYR A 32 10.374 -1.052 -3.456 1.00 0.00 H new ATOM 0 HB2 TYR A 32 10.646 -2.583 -5.307 1.00 0.00 H new ATOM 0 HB3 TYR A 32 9.214 -3.480 -4.842 1.00 0.00 H new ATOM 0 HD1 TYR A 32 10.206 0.032 -5.711 1.00 0.00 H new ATOM 0 HD2 TYR A 32 7.291 -3.061 -6.108 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.914 1.459 -7.250 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.939 -1.607 -7.578 1.00 0.00 H new ATOM 0 HH TYR A 32 5.898 0.348 -8.742 1.00 0.00 H new ATOM 483 N VAL A 33 8.146 -0.422 -2.631 1.00 0.00 N ATOM 484 CA VAL A 33 6.811 0.011 -2.254 1.00 0.00 C ATOM 485 C VAL A 33 5.792 -0.437 -3.305 1.00 0.00 C ATOM 486 O VAL A 33 6.131 -0.589 -4.478 1.00 0.00 O ATOM 487 CB VAL A 33 6.775 1.528 -1.984 1.00 0.00 C ATOM 488 CG1 VAL A 33 5.374 2.031 -1.652 1.00 0.00 C ATOM 489 CG2 VAL A 33 7.764 1.929 -0.900 1.00 0.00 C ATOM 0 H VAL A 33 8.809 0.340 -2.774 1.00 0.00 H new ATOM 0 HA VAL A 33 6.531 -0.468 -1.316 1.00 0.00 H new ATOM 0 HB VAL A 33 7.077 2.009 -2.914 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.407 3.105 -1.471 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.706 1.824 -2.488 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.007 1.524 -0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.709 3.005 -0.738 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.519 1.410 0.026 1.00 0.00 H new ATOM 0 HG23 VAL A 33 8.773 1.660 -1.211 1.00 0.00 H new ATOM 499 N ILE A 34 4.525 -0.308 -2.929 1.00 0.00 N ATOM 500 CA ILE A 34 3.417 -0.593 -3.833 1.00 0.00 C ATOM 501 C ILE A 34 2.593 0.675 -4.055 1.00 0.00 C ATOM 502 O ILE A 34 2.826 1.414 -5.011 1.00 0.00 O ATOM 503 CB ILE A 34 2.547 -1.768 -3.243 1.00 0.00 C ATOM 504 CG1 ILE A 34 3.412 -3.056 -3.196 1.00 0.00 C ATOM 505 CG2 ILE A 34 1.216 -1.980 -3.990 1.00 0.00 C ATOM 506 CD1 ILE A 34 3.613 -3.745 -4.567 1.00 0.00 C ATOM 0 H ILE A 34 4.238 -0.006 -1.998 1.00 0.00 H new ATOM 0 HA ILE A 34 3.796 -0.913 -4.804 1.00 0.00 H new ATOM 0 HB ILE A 34 2.247 -1.497 -2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.389 -2.807 -2.782 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.947 -3.766 -2.512 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.669 -2.803 -3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.618 -1.070 -3.933 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.419 -2.216 -5.035 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.229 -4.635 -4.440 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.644 -4.029 -4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.108 -3.056 -5.251 1.00 0.00 H new ATOM 518 N GLU A 35 1.863 1.052 -3.008 1.00 0.00 N ATOM 519 CA GLU A 35 1.073 2.276 -3.023 1.00 0.00 C ATOM 520 C GLU A 35 1.049 2.904 -1.630 1.00 0.00 C ATOM 521 O GLU A 35 1.473 2.283 -0.657 1.00 0.00 O ATOM 522 CB GLU A 35 -0.330 1.923 -3.502 1.00 0.00 C ATOM 523 CG GLU A 35 -1.140 1.057 -2.573 1.00 0.00 C ATOM 524 CD GLU A 35 -2.621 0.966 -2.817 1.00 0.00 C ATOM 525 OE1 GLU A 35 -2.880 0.590 -3.981 1.00 0.00 O ATOM 526 OE2 GLU A 35 -3.463 1.081 -1.943 1.00 0.00 O ATOM 0 H GLU A 35 1.804 0.524 -2.137 1.00 0.00 H new ATOM 0 HA GLU A 35 1.511 3.011 -3.698 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.878 2.849 -3.676 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.249 1.416 -4.463 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.731 0.048 -2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.989 1.422 -1.557 1.00 0.00 H new ATOM 533 N GLU A 36 0.369 4.040 -1.535 1.00 0.00 N ATOM 534 CA GLU A 36 0.037 4.634 -0.245 1.00 0.00 C ATOM 535 C GLU A 36 -1.357 5.261 -0.299 1.00 0.00 C ATOM 536 O GLU A 36 -1.500 6.441 -0.616 1.00 0.00 O ATOM 537 CB GLU A 36 1.105 5.671 0.081 1.00 0.00 C ATOM 538 CG GLU A 36 2.531 5.212 -0.071 1.00 0.00 C ATOM 539 CD GLU A 36 3.600 6.268 -0.136 1.00 0.00 C ATOM 540 OE1 GLU A 36 3.922 6.968 0.807 1.00 0.00 O ATOM 541 OE2 GLU A 36 4.226 6.232 -1.218 1.00 0.00 O ATOM 0 H GLU A 36 0.035 4.571 -2.340 1.00 0.00 H new ATOM 0 HA GLU A 36 0.018 3.876 0.538 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.951 6.538 -0.562 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.958 6.006 1.108 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.762 4.551 0.765 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.596 4.612 -0.979 1.00 0.00 H new ATOM 548 N ASN A 37 -2.364 4.399 -0.215 1.00 0.00 N ATOM 549 CA ASN A 37 -3.748 4.807 -0.404 1.00 0.00 C ATOM 550 C ASN A 37 -4.465 4.898 0.941 1.00 0.00 C ATOM 551 O ASN A 37 -5.646 4.575 1.046 1.00 0.00 O ATOM 552 CB ASN A 37 -4.460 3.933 -1.433 1.00 0.00 C ATOM 553 CG ASN A 37 -5.134 4.730 -2.533 1.00 0.00 C ATOM 554 OD1 ASN A 37 -6.278 4.443 -2.916 1.00 0.00 O ATOM 555 ND2 ASN A 37 -4.449 5.766 -3.017 1.00 0.00 N ATOM 0 H ASN A 37 -2.244 3.406 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.767 5.810 -0.830 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.739 3.249 -1.879 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.207 3.322 -0.926 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.864 6.362 -3.734 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -3.510 5.963 -2.671 1.00 0.00 H new ATOM 562 N ILE A 38 -3.781 5.497 1.910 1.00 0.00 N ATOM 563 CA ILE A 38 -4.405 5.883 3.169 1.00 0.00 C ATOM 564 C ILE A 38 -3.908 7.255 3.609 1.00 0.00 C ATOM 565 O ILE A 38 -2.990 7.367 4.418 1.00 0.00 O ATOM 566 CB ILE A 38 -4.140 4.784 4.267 1.00 0.00 C ATOM 567 CG1 ILE A 38 -4.637 3.413 3.742 1.00 0.00 C ATOM 568 CG2 ILE A 38 -4.761 5.144 5.633 1.00 0.00 C ATOM 569 CD1 ILE A 38 -4.589 2.271 4.786 1.00 0.00 C ATOM 0 H ILE A 38 -2.789 5.726 1.846 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.483 5.956 3.027 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.067 4.728 4.448 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -5.662 3.523 3.389 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.033 3.127 2.881 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -4.547 4.352 6.350 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.335 6.082 5.990 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.840 5.253 5.525 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -4.954 1.349 4.334 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.562 2.128 5.122 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -5.217 2.531 5.638 1.00 0.00 H new ATOM 581 N ILE A 39 -4.513 8.296 3.041 1.00 0.00 N ATOM 582 CA ILE A 39 -3.954 9.643 3.133 1.00 0.00 C ATOM 583 C ILE A 39 -3.872 10.090 4.586 1.00 0.00 C ATOM 584 O ILE A 39 -4.857 10.052 5.320 1.00 0.00 O ATOM 585 CB ILE A 39 -4.793 10.640 2.249 1.00 0.00 C ATOM 586 CG1 ILE A 39 -6.213 10.797 2.853 1.00 0.00 C ATOM 587 CG2 ILE A 39 -4.837 10.227 0.762 1.00 0.00 C ATOM 588 CD1 ILE A 39 -7.054 9.499 2.866 1.00 0.00 C ATOM 0 H ILE A 39 -5.385 8.234 2.515 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.936 9.637 2.743 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.295 11.609 2.264 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.120 11.165 3.875 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.752 11.558 2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.429 10.950 0.201 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.823 10.199 0.362 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.290 9.240 0.672 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -8.031 9.703 3.305 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -7.183 9.139 1.845 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.542 8.740 3.457 1.00 0.00 H new ATOM 600 N ASP A 40 -2.665 10.458 5.005 1.00 0.00 N ATOM 601 CA ASP A 40 -2.463 11.086 6.304 1.00 0.00 C ATOM 602 C ASP A 40 -1.321 12.098 6.229 1.00 0.00 C ATOM 603 O ASP A 40 -0.412 12.081 7.057 1.00 0.00 O ATOM 604 CB ASP A 40 -2.307 10.050 7.413 1.00 0.00 C ATOM 605 CG ASP A 40 -3.572 9.256 7.676 1.00 0.00 C ATOM 606 OD1 ASP A 40 -4.554 9.787 8.217 1.00 0.00 O ATOM 607 OD2 ASP A 40 -3.567 8.066 7.296 1.00 0.00 O ATOM 0 H ASP A 40 -1.811 10.331 4.462 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.357 11.649 6.573 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.504 9.363 7.148 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -2.005 10.554 8.331 1.00 0.00 H new ATOM 612 N MET A 41 -1.299 12.854 5.136 1.00 0.00 N ATOM 613 CA MET A 41 -0.126 13.636 4.763 1.00 0.00 C ATOM 614 C MET A 41 -0.397 15.124 4.954 1.00 0.00 C ATOM 615 O MET A 41 -1.465 15.622 4.603 1.00 0.00 O ATOM 616 CB MET A 41 0.311 13.315 3.335 1.00 0.00 C ATOM 617 CG MET A 41 1.814 13.247 3.237 1.00 0.00 C ATOM 618 SD MET A 41 2.227 12.517 1.612 1.00 0.00 S ATOM 619 CE MET A 41 1.326 13.637 0.530 1.00 0.00 C ATOM 0 H MET A 41 -2.084 12.942 4.491 1.00 0.00 H new ATOM 0 HA MET A 41 0.700 13.363 5.420 1.00 0.00 H new ATOM 0 HB2 MET A 41 -0.122 12.365 3.023 1.00 0.00 H new ATOM 0 HB3 MET A 41 -0.068 14.077 2.654 1.00 0.00 H new ATOM 0 HG2 MET A 41 2.250 14.242 3.332 1.00 0.00 H new ATOM 0 HG3 MET A 41 2.224 12.641 4.045 1.00 0.00 H new ATOM 0 HE1 MET A 41 1.455 13.324 -0.506 1.00 0.00 H new ATOM 0 HE2 MET A 41 0.267 13.617 0.786 1.00 0.00 H new ATOM 0 HE3 MET A 41 1.710 14.650 0.654 1.00 0.00 H new ATOM 629 N GLY A 42 0.539 15.795 5.618 1.00 0.00 N ATOM 630 CA GLY A 42 0.348 17.170 6.045 1.00 0.00 C ATOM 631 C GLY A 42 1.014 18.130 5.040 1.00 0.00 C ATOM 632 O GLY A 42 0.408 19.104 4.571 1.00 0.00 O ATOM 0 H GLY A 42 1.445 15.401 5.872 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.717 17.391 6.122 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.776 17.314 7.037 1.00 0.00 H new ATOM 636 N PRO A 43 2.302 17.852 4.740 1.00 0.00 N ATOM 637 CA PRO A 43 3.165 18.802 3.991 1.00 0.00 C ATOM 638 C PRO A 43 2.708 19.045 2.555 1.00 0.00 C ATOM 639 O PRO A 43 3.150 19.995 1.909 1.00 0.00 O ATOM 640 CB PRO A 43 4.587 18.261 4.077 1.00 0.00 C ATOM 641 CG PRO A 43 4.537 16.883 4.669 1.00 0.00 C ATOM 642 CD PRO A 43 3.150 16.748 5.282 1.00 0.00 C ATOM 0 HA PRO A 43 3.102 19.792 4.442 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.042 18.232 3.087 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.205 18.915 4.692 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.703 16.123 3.906 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.313 16.753 5.423 1.00 0.00 H new ATOM 0 HD2 PRO A 43 2.717 15.778 5.037 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.205 16.807 6.369 1.00 0.00 H new ATOM 650 N GLU A 44 1.613 18.372 2.197 1.00 0.00 N ATOM 651 CA GLU A 44 1.088 18.458 0.836 1.00 0.00 C ATOM 652 C GLU A 44 0.070 19.595 0.742 1.00 0.00 C ATOM 653 O GLU A 44 -0.936 19.479 0.038 1.00 0.00 O ATOM 654 CB GLU A 44 0.472 17.111 0.492 1.00 0.00 C ATOM 655 CG GLU A 44 0.380 16.785 -0.976 1.00 0.00 C ATOM 656 CD GLU A 44 1.616 16.268 -1.655 1.00 0.00 C ATOM 657 OE1 GLU A 44 2.389 17.192 -1.988 1.00 0.00 O ATOM 658 OE2 GLU A 44 1.774 15.105 -1.983 1.00 0.00 O ATOM 0 H GLU A 44 1.079 17.769 2.823 1.00 0.00 H new ATOM 0 HA GLU A 44 1.879 18.682 0.120 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.055 16.331 0.982 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.531 17.073 0.916 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.409 16.044 -1.106 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.061 17.686 -1.500 1.00 0.00 H new ATOM 665 N TRP A 45 0.490 20.766 1.213 1.00 0.00 N ATOM 666 CA TRP A 45 -0.232 22.006 0.967 1.00 0.00 C ATOM 667 C TRP A 45 -1.571 21.995 1.700 1.00 0.00 C ATOM 668 O TRP A 45 -2.441 21.176 1.414 1.00 0.00 O ATOM 669 CB TRP A 45 -0.387 22.274 -0.530 1.00 0.00 C ATOM 670 CG TRP A 45 0.681 23.121 -1.129 1.00 0.00 C ATOM 671 CD1 TRP A 45 0.961 24.431 -0.848 1.00 0.00 C ATOM 672 CD2 TRP A 45 1.546 22.757 -2.217 1.00 0.00 C ATOM 673 NE1 TRP A 45 1.969 24.890 -1.662 1.00 0.00 N ATOM 674 CE2 TRP A 45 2.348 23.884 -2.506 1.00 0.00 C ATOM 675 CE3 TRP A 45 1.718 21.589 -2.952 1.00 0.00 C ATOM 676 CZ2 TRP A 45 3.329 23.863 -3.488 1.00 0.00 C ATOM 677 CZ3 TRP A 45 2.689 21.568 -3.931 1.00 0.00 C ATOM 678 CH2 TRP A 45 3.483 22.681 -4.196 1.00 0.00 C ATOM 0 H TRP A 45 1.335 20.880 1.772 1.00 0.00 H new ATOM 0 HA TRP A 45 0.353 22.834 1.367 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.410 21.319 -1.055 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -1.350 22.755 -0.700 1.00 0.00 H new ATOM 0 HD1 TRP A 45 0.461 25.020 -0.094 1.00 0.00 H new ATOM 0 HE1 TRP A 45 2.369 25.828 -1.640 1.00 0.00 H new ATOM 0 HE3 TRP A 45 1.106 20.720 -2.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 3.944 24.727 -3.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 2.837 20.666 -4.506 1.00 0.00 H new ATOM 0 HH2 TRP A 45 4.235 22.622 -4.969 1.00 0.00 H new ATOM 689 N ARG A 46 -1.681 22.864 2.699 1.00 0.00 N ATOM 690 CA ARG A 46 -2.798 22.821 3.635 1.00 0.00 C ATOM 691 C ARG A 46 -2.895 24.132 4.405 1.00 0.00 C ATOM 692 O ARG A 46 -3.452 24.186 5.500 1.00 0.00 O ATOM 693 CB ARG A 46 -2.667 21.649 4.616 1.00 0.00 C ATOM 694 CG ARG A 46 -3.254 20.336 4.117 1.00 0.00 C ATOM 695 CD ARG A 46 -4.682 20.488 3.714 1.00 0.00 C ATOM 696 NE ARG A 46 -5.576 19.709 4.557 1.00 0.00 N ATOM 697 CZ ARG A 46 -6.371 20.252 5.480 1.00 0.00 C ATOM 698 NH1 ARG A 46 -6.258 21.531 5.831 1.00 0.00 N ATOM 699 NH2 ARG A 46 -7.265 19.484 6.105 1.00 0.00 N ATOM 0 H ARG A 46 -1.008 23.609 2.881 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.709 22.675 3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.611 21.497 4.842 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.157 21.919 5.551 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.673 19.977 3.268 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.175 19.581 4.900 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.962 21.540 3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.800 20.176 2.676 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.596 18.696 4.436 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.551 22.120 5.391 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.879 21.922 6.540 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -7.335 18.493 5.875 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.878 19.888 6.813 1.00 0.00 H new ATOM 713 N ALA A 47 -2.379 25.194 3.795 1.00 0.00 N ATOM 714 CA ALA A 47 -2.202 26.465 4.490 1.00 0.00 C ATOM 715 C ALA A 47 -3.483 27.293 4.412 1.00 0.00 C ATOM 716 O ALA A 47 -3.785 28.068 5.317 1.00 0.00 O ATOM 717 CB ALA A 47 -1.020 27.228 3.902 1.00 0.00 C ATOM 0 H ALA A 47 -2.076 25.200 2.821 1.00 0.00 H new ATOM 0 HA ALA A 47 -1.989 26.268 5.541 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.899 28.174 4.429 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.113 26.633 4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.202 27.423 2.845 1.00 0.00 H new ATOM 723 N PHE A 48 -4.125 27.240 3.250 1.00 0.00 N ATOM 724 CA PHE A 48 -5.183 28.185 2.911 1.00 0.00 C ATOM 725 C PHE A 48 -6.395 27.971 3.805 1.00 0.00 C ATOM 726 O PHE A 48 -6.541 28.608 4.849 1.00 0.00 O ATOM 727 CB PHE A 48 -5.628 28.105 1.427 1.00 0.00 C ATOM 728 CG PHE A 48 -5.403 29.395 0.693 1.00 0.00 C ATOM 729 CD1 PHE A 48 -6.108 30.517 1.139 1.00 0.00 C ATOM 730 CD2 PHE A 48 -4.495 29.532 -0.357 1.00 0.00 C ATOM 731 CE1 PHE A 48 -5.973 31.742 0.506 1.00 0.00 C ATOM 732 CE2 PHE A 48 -4.343 30.759 -1.011 1.00 0.00 C ATOM 733 CZ PHE A 48 -5.114 31.856 -0.589 1.00 0.00 C ATOM 0 H PHE A 48 -3.930 26.550 2.525 1.00 0.00 H new ATOM 0 HA PHE A 48 -4.760 29.177 3.072 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -5.080 27.306 0.928 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -6.685 27.843 1.381 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -6.768 30.427 1.990 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -3.904 28.683 -0.668 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -6.527 32.601 0.856 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -3.644 30.862 -1.828 1.00 0.00 H new ATOM 0 HZ PHE A 48 -5.041 32.796 -1.116 1.00 0.00 H new ATOM 743 N ASP A 49 -7.199 26.970 3.460 1.00 0.00 N ATOM 744 CA ASP A 49 -8.284 26.497 4.294 1.00 0.00 C ATOM 745 C ASP A 49 -9.227 27.626 4.695 1.00 0.00 C ATOM 746 O ASP A 49 -10.004 28.120 3.878 1.00 0.00 O ATOM 747 CB ASP A 49 -7.812 25.619 5.445 1.00 0.00 C ATOM 748 CG ASP A 49 -6.587 26.138 6.166 1.00 0.00 C ATOM 749 OD1 ASP A 49 -5.446 25.831 5.787 1.00 0.00 O ATOM 750 OD2 ASP A 49 -6.794 26.902 7.135 1.00 0.00 O ATOM 0 H ASP A 49 -7.109 26.462 2.580 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.889 25.824 3.686 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.625 25.515 6.164 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.597 24.622 5.061 1.00 0.00 H new ATOM 755 N ALA A 50 -9.074 28.089 5.929 1.00 0.00 N ATOM 756 CA ALA A 50 -9.734 29.305 6.385 1.00 0.00 C ATOM 757 C ALA A 50 -8.698 30.344 6.806 1.00 0.00 C ATOM 758 O ALA A 50 -8.516 31.345 6.097 1.00 0.00 O ATOM 759 CB ALA A 50 -10.690 28.990 7.531 1.00 0.00 C ATOM 760 OXT ALA A 50 -7.904 30.079 7.720 1.00 0.00 O ATOM 0 H ALA A 50 -8.494 27.637 6.636 1.00 0.00 H new ATOM 0 HA ALA A 50 -10.316 29.720 5.562 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -11.176 29.908 7.862 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -11.445 28.282 7.191 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -10.133 28.555 8.361 1.00 0.00 H new TER 766 ALA A 50 HETATM 767 ZN ZN A 51 9.464 -7.304 -5.070 1.00 0.00 ZN