USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 HIS : no HD1:sc=-0.00673 X(o=-0.0067,f=-0.0067) USER MOD Single : A 1 HIS N :NH3+ -126:sc= 0.18 (180deg=-0.00722) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0477 USER MOD Single : A 7 THR OG1 : rot 140:sc= -0.161 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0248) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= 0.324 (180deg=-0.18) USER MOD Single : A 31 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.097) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= -0.0283 (180deg=-0.177) USER MOD Single : A 33 TYR OH : rot 63:sc= 1.39 USER MOD Single : A 37 HIS : no HD1:sc= -0.0259 X(o=-0.026,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.832 1.669 18.047 1.00 0.00 N ATOM 2 CA HIS A 1 11.992 2.621 19.124 1.00 0.00 C ATOM 3 C HIS A 1 12.254 3.983 18.530 1.00 0.00 C ATOM 4 O HIS A 1 12.364 4.114 17.299 1.00 0.00 O ATOM 5 CB HIS A 1 13.148 2.219 20.061 1.00 0.00 C ATOM 6 CG HIS A 1 12.953 0.909 20.765 1.00 0.00 C ATOM 7 ND1 HIS A 1 12.417 0.783 22.026 1.00 0.00 N ATOM 8 CD2 HIS A 1 13.241 -0.351 20.357 1.00 0.00 C ATOM 9 CE1 HIS A 1 12.391 -0.513 22.340 1.00 0.00 C ATOM 10 NE2 HIS A 1 12.882 -1.249 21.357 1.00 0.00 N ATOM 0 H1 HIS A 1 10.930 1.164 18.161 1.00 0.00 H new ATOM 0 H2 HIS A 1 11.835 2.171 17.136 1.00 0.00 H new ATOM 0 H3 HIS A 1 12.616 0.986 18.068 1.00 0.00 H new ATOM 0 HA HIS A 1 11.079 2.639 19.720 1.00 0.00 H new ATOM 0 HB2 HIS A 1 14.069 2.171 19.480 1.00 0.00 H new ATOM 0 HB3 HIS A 1 13.282 3.002 20.808 1.00 0.00 H new ATOM 0 HD2 HIS A 1 13.680 -0.616 19.406 1.00 0.00 H new ATOM 0 HE1 HIS A 1 12.018 -0.909 23.273 1.00 0.00 H new ATOM 0 HE2 HIS A 1 12.978 -2.264 21.336 1.00 0.00 H new ATOM 18 N GLY A 2 12.319 4.972 19.365 1.00 0.00 N ATOM 19 CA GLY A 2 12.588 6.295 18.915 1.00 0.00 C ATOM 20 C GLY A 2 11.436 7.203 19.206 1.00 0.00 C ATOM 21 O GLY A 2 10.508 6.829 19.929 1.00 0.00 O ATOM 0 H GLY A 2 12.187 4.883 20.373 1.00 0.00 H new ATOM 0 HA2 GLY A 2 13.486 6.673 19.402 1.00 0.00 H new ATOM 0 HA3 GLY A 2 12.787 6.285 17.843 1.00 0.00 H new ATOM 25 N GLU A 3 11.482 8.385 18.669 1.00 0.00 N ATOM 26 CA GLU A 3 10.425 9.334 18.870 1.00 0.00 C ATOM 27 C GLU A 3 9.292 9.016 17.917 1.00 0.00 C ATOM 28 O GLU A 3 8.157 8.778 18.338 1.00 0.00 O ATOM 29 CB GLU A 3 10.906 10.793 18.700 1.00 0.00 C ATOM 30 CG GLU A 3 11.965 11.268 19.714 1.00 0.00 C ATOM 31 CD GLU A 3 13.358 10.697 19.489 1.00 0.00 C ATOM 32 OE1 GLU A 3 14.143 11.303 18.712 1.00 0.00 O ATOM 33 OE2 GLU A 3 13.706 9.652 20.082 1.00 0.00 O ATOM 0 H GLU A 3 12.247 8.719 18.083 1.00 0.00 H new ATOM 0 HA GLU A 3 10.074 9.249 19.899 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.314 10.907 17.696 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.041 11.452 18.770 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.022 12.356 19.677 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.634 11.000 20.717 1.00 0.00 H new ATOM 40 N GLY A 4 9.617 8.956 16.643 1.00 0.00 N ATOM 41 CA GLY A 4 8.651 8.602 15.647 1.00 0.00 C ATOM 42 C GLY A 4 8.593 7.106 15.513 1.00 0.00 C ATOM 43 O GLY A 4 9.364 6.501 14.759 1.00 0.00 O ATOM 0 H GLY A 4 10.550 9.150 16.280 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.671 8.991 15.922 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.917 9.053 14.691 1.00 0.00 H new ATOM 47 N THR A 5 7.721 6.506 16.259 1.00 0.00 N ATOM 48 CA THR A 5 7.604 5.087 16.288 1.00 0.00 C ATOM 49 C THR A 5 6.531 4.565 15.346 1.00 0.00 C ATOM 50 O THR A 5 5.325 4.768 15.560 1.00 0.00 O ATOM 51 CB THR A 5 7.324 4.625 17.719 1.00 0.00 C ATOM 52 OG1 THR A 5 6.534 5.631 18.394 1.00 0.00 O ATOM 53 CG2 THR A 5 8.618 4.376 18.471 1.00 0.00 C ATOM 0 H THR A 5 7.065 6.993 16.870 1.00 0.00 H new ATOM 0 HA THR A 5 8.551 4.675 15.941 1.00 0.00 H new ATOM 0 HB THR A 5 6.772 3.686 17.689 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.349 5.341 19.312 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.392 4.049 19.486 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.193 3.604 17.960 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.200 5.297 18.508 1.00 0.00 H new ATOM 61 N PHE A 6 6.966 3.926 14.290 1.00 0.00 N ATOM 62 CA PHE A 6 6.064 3.268 13.405 1.00 0.00 C ATOM 63 C PHE A 6 5.929 1.856 13.919 1.00 0.00 C ATOM 64 O PHE A 6 6.941 1.187 14.164 1.00 0.00 O ATOM 65 CB PHE A 6 6.588 3.265 11.959 1.00 0.00 C ATOM 66 CG PHE A 6 5.601 2.679 10.985 1.00 0.00 C ATOM 67 CD1 PHE A 6 5.576 1.320 10.726 1.00 0.00 C ATOM 68 CD2 PHE A 6 4.682 3.489 10.354 1.00 0.00 C ATOM 69 CE1 PHE A 6 4.658 0.789 9.860 1.00 0.00 C ATOM 70 CE2 PHE A 6 3.755 2.963 9.487 1.00 0.00 C ATOM 71 CZ PHE A 6 3.740 1.611 9.238 1.00 0.00 C ATOM 0 H PHE A 6 7.949 3.852 14.028 1.00 0.00 H new ATOM 0 HA PHE A 6 5.104 3.785 13.381 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.824 4.286 11.660 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.517 2.697 11.915 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.289 0.671 11.213 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.691 4.552 10.544 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.652 -0.273 9.664 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.039 3.610 9.002 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.012 1.193 8.558 1.00 0.00 H new ATOM 81 N THR A 7 4.737 1.409 14.124 1.00 0.00 N ATOM 82 CA THR A 7 4.538 0.114 14.681 1.00 0.00 C ATOM 83 C THR A 7 4.185 -0.907 13.599 1.00 0.00 C ATOM 84 O THR A 7 3.420 -0.617 12.663 1.00 0.00 O ATOM 85 CB THR A 7 3.498 0.135 15.823 1.00 0.00 C ATOM 86 OG1 THR A 7 3.360 -1.165 16.392 1.00 0.00 O ATOM 87 CG2 THR A 7 2.146 0.643 15.348 1.00 0.00 C ATOM 0 H THR A 7 3.882 1.923 13.913 1.00 0.00 H new ATOM 0 HA THR A 7 5.482 -0.202 15.125 1.00 0.00 H new ATOM 0 HB THR A 7 3.863 0.825 16.584 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.278 -1.089 17.366 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.444 0.642 16.181 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.253 1.658 14.965 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.771 -0.006 14.557 1.00 0.00 H new ATOM 95 N SER A 8 4.757 -2.079 13.729 1.00 0.00 N ATOM 96 CA SER A 8 4.607 -3.148 12.783 1.00 0.00 C ATOM 97 C SER A 8 3.205 -3.780 12.860 1.00 0.00 C ATOM 98 O SER A 8 2.920 -4.579 13.756 1.00 0.00 O ATOM 99 CB SER A 8 5.684 -4.191 13.060 1.00 0.00 C ATOM 100 OG SER A 8 6.966 -3.561 13.171 1.00 0.00 O ATOM 0 H SER A 8 5.356 -2.318 14.519 1.00 0.00 H new ATOM 0 HA SER A 8 4.720 -2.752 11.774 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.453 -4.727 13.981 1.00 0.00 H new ATOM 0 HB3 SER A 8 5.701 -4.928 12.258 1.00 0.00 H new ATOM 0 HG SER A 8 7.650 -4.240 13.351 1.00 0.00 H new ATOM 106 N ASP A 9 2.319 -3.300 11.988 1.00 0.00 N ATOM 107 CA ASP A 9 0.953 -3.831 11.775 1.00 0.00 C ATOM 108 C ASP A 9 -0.006 -3.618 12.929 1.00 0.00 C ATOM 109 O ASP A 9 -1.172 -3.967 12.833 1.00 0.00 O ATOM 110 CB ASP A 9 0.956 -5.294 11.321 1.00 0.00 C ATOM 111 CG ASP A 9 1.400 -5.471 9.888 1.00 0.00 C ATOM 112 OD1 ASP A 9 2.619 -5.552 9.627 1.00 0.00 O ATOM 113 OD2 ASP A 9 0.543 -5.542 8.988 1.00 0.00 O ATOM 0 H ASP A 9 2.529 -2.504 11.385 1.00 0.00 H new ATOM 0 HA ASP A 9 0.563 -3.221 10.960 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.615 -5.869 11.972 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.046 -5.706 11.438 1.00 0.00 H new ATOM 118 N LEU A 10 0.460 -3.009 13.996 1.00 0.00 N ATOM 119 CA LEU A 10 -0.395 -2.731 15.146 1.00 0.00 C ATOM 120 C LEU A 10 -1.374 -1.626 14.769 1.00 0.00 C ATOM 121 O LEU A 10 -2.567 -1.705 15.061 1.00 0.00 O ATOM 122 CB LEU A 10 0.479 -2.348 16.357 1.00 0.00 C ATOM 123 CG LEU A 10 -0.176 -2.234 17.766 1.00 0.00 C ATOM 124 CD1 LEU A 10 0.908 -2.181 18.828 1.00 0.00 C ATOM 125 CD2 LEU A 10 -1.046 -0.986 17.900 1.00 0.00 C ATOM 0 H LEU A 10 1.425 -2.694 14.099 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.970 -3.613 15.427 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.281 -3.083 16.427 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.945 -1.388 16.134 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.811 -3.110 17.898 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.449 -2.101 19.813 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.509 -3.089 18.780 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.546 -1.314 18.654 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.481 -0.951 18.899 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.435 -0.098 17.739 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.844 -1.017 17.158 1.00 0.00 H new ATOM 137 N SER A 11 -0.872 -0.622 14.087 1.00 0.00 N ATOM 138 CA SER A 11 -1.699 0.461 13.620 1.00 0.00 C ATOM 139 C SER A 11 -2.253 0.092 12.250 1.00 0.00 C ATOM 140 O SER A 11 -3.182 0.716 11.762 1.00 0.00 O ATOM 141 CB SER A 11 -0.876 1.754 13.551 1.00 0.00 C ATOM 142 OG SER A 11 -1.658 2.873 13.154 1.00 0.00 O ATOM 0 H SER A 11 0.115 -0.535 13.843 1.00 0.00 H new ATOM 0 HA SER A 11 -2.528 0.629 14.308 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.433 1.952 14.527 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.054 1.621 12.848 1.00 0.00 H new ATOM 0 HG SER A 11 -1.093 3.673 13.125 1.00 0.00 H new ATOM 148 N LYS A 12 -1.658 -0.959 11.673 1.00 0.00 N ATOM 149 CA LYS A 12 -1.989 -1.520 10.367 1.00 0.00 C ATOM 150 C LYS A 12 -2.204 -0.507 9.285 1.00 0.00 C ATOM 151 O LYS A 12 -3.283 -0.378 8.685 1.00 0.00 O ATOM 152 CB LYS A 12 -3.014 -2.648 10.408 1.00 0.00 C ATOM 153 CG LYS A 12 -4.285 -2.350 11.157 1.00 0.00 C ATOM 154 CD LYS A 12 -5.082 -3.605 11.278 1.00 0.00 C ATOM 155 CE LYS A 12 -6.358 -3.416 12.083 1.00 0.00 C ATOM 156 NZ LYS A 12 -7.307 -2.491 11.431 1.00 0.00 N ATOM 0 H LYS A 12 -0.897 -1.462 12.130 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.072 -2.020 10.057 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.272 -2.916 9.384 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.546 -3.523 10.858 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.055 -1.953 12.146 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.861 -1.587 10.633 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.336 -3.966 10.282 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.471 -4.374 11.750 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.839 -4.383 12.227 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.106 -3.035 13.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.193 -2.462 11.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.892 -1.538 11.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.505 -2.821 10.465 1.00 0.00 H new ATOM 170 N GLN A 13 -1.189 0.254 9.105 1.00 0.00 N ATOM 171 CA GLN A 13 -1.138 1.258 8.091 1.00 0.00 C ATOM 172 C GLN A 13 -0.661 0.657 6.800 1.00 0.00 C ATOM 173 O GLN A 13 0.292 -0.125 6.778 1.00 0.00 O ATOM 174 CB GLN A 13 -0.227 2.424 8.483 1.00 0.00 C ATOM 175 CG GLN A 13 -0.795 3.355 9.535 1.00 0.00 C ATOM 176 CD GLN A 13 0.141 4.512 9.832 1.00 0.00 C ATOM 177 OE1 GLN A 13 0.095 5.556 9.168 1.00 0.00 O ATOM 178 NE2 GLN A 13 0.965 4.365 10.823 1.00 0.00 N ATOM 0 H GLN A 13 -0.343 0.200 9.672 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.147 1.651 7.968 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.717 2.021 8.848 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.001 3.005 7.589 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.755 3.743 9.196 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.983 2.796 10.451 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.978 3.492 11.350 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.600 5.122 11.075 1.00 0.00 H new ATOM 187 N MET A 14 -1.352 0.975 5.758 1.00 0.00 N ATOM 188 CA MET A 14 -1.002 0.579 4.429 1.00 0.00 C ATOM 189 C MET A 14 -1.118 1.794 3.572 1.00 0.00 C ATOM 190 O MET A 14 -2.221 2.219 3.236 1.00 0.00 O ATOM 191 CB MET A 14 -1.934 -0.506 3.875 1.00 0.00 C ATOM 192 CG MET A 14 -1.890 -1.837 4.589 1.00 0.00 C ATOM 193 SD MET A 14 -3.036 -3.015 3.852 1.00 0.00 S ATOM 194 CE MET A 14 -2.739 -4.452 4.874 1.00 0.00 C ATOM 0 H MET A 14 -2.203 1.535 5.805 1.00 0.00 H new ATOM 0 HA MET A 14 0.005 0.163 4.436 1.00 0.00 H new ATOM 0 HB2 MET A 14 -2.957 -0.131 3.907 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.688 -0.669 2.826 1.00 0.00 H new ATOM 0 HG2 MET A 14 -0.878 -2.239 4.551 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.137 -1.696 5.641 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.376 -5.272 4.543 1.00 0.00 H new ATOM 0 HE2 MET A 14 -1.693 -4.748 4.790 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.966 -4.213 5.913 1.00 0.00 H new ATOM 204 N GLU A 15 -0.019 2.401 3.283 1.00 0.00 N ATOM 205 CA GLU A 15 -0.012 3.575 2.468 1.00 0.00 C ATOM 206 C GLU A 15 0.065 3.183 0.997 1.00 0.00 C ATOM 207 O GLU A 15 1.155 2.974 0.456 1.00 0.00 O ATOM 208 CB GLU A 15 1.140 4.516 2.872 1.00 0.00 C ATOM 209 CG GLU A 15 1.004 5.103 4.281 1.00 0.00 C ATOM 210 CD GLU A 15 2.224 5.890 4.724 1.00 0.00 C ATOM 211 OE1 GLU A 15 2.429 7.023 4.256 1.00 0.00 O ATOM 212 OE2 GLU A 15 3.020 5.375 5.552 1.00 0.00 O ATOM 0 H GLU A 15 0.902 2.101 3.603 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.941 4.123 2.623 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.081 3.970 2.807 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.196 5.334 2.153 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.130 5.753 4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.826 4.293 4.989 1.00 0.00 H new ATOM 219 N GLU A 16 -1.102 2.967 0.383 1.00 0.00 N ATOM 220 CA GLU A 16 -1.168 2.647 -1.048 1.00 0.00 C ATOM 221 C GLU A 16 -1.097 3.950 -1.817 1.00 0.00 C ATOM 222 O GLU A 16 -0.735 3.995 -2.997 1.00 0.00 O ATOM 223 CB GLU A 16 -2.469 1.887 -1.409 1.00 0.00 C ATOM 224 CG GLU A 16 -3.743 2.711 -1.266 1.00 0.00 C ATOM 225 CD GLU A 16 -4.982 1.975 -1.680 1.00 0.00 C ATOM 226 OE1 GLU A 16 -5.568 1.264 -0.842 1.00 0.00 O ATOM 227 OE2 GLU A 16 -5.411 2.124 -2.843 1.00 0.00 O ATOM 0 H GLU A 16 -2.008 3.007 0.849 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.336 1.993 -1.309 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.394 1.532 -2.437 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.548 1.006 -0.773 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.847 3.026 -0.228 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.650 3.616 -1.866 1.00 0.00 H new ATOM 234 N GLU A 17 -1.486 4.988 -1.125 1.00 0.00 N ATOM 235 CA GLU A 17 -1.447 6.303 -1.553 1.00 0.00 C ATOM 236 C GLU A 17 -0.657 7.080 -0.517 1.00 0.00 C ATOM 237 O GLU A 17 0.118 6.485 0.221 1.00 0.00 O ATOM 238 CB GLU A 17 -2.890 6.812 -1.774 1.00 0.00 C ATOM 239 CG GLU A 17 -3.931 6.550 -0.671 1.00 0.00 C ATOM 240 CD GLU A 17 -3.689 7.260 0.634 1.00 0.00 C ATOM 241 OE1 GLU A 17 -3.743 8.502 0.674 1.00 0.00 O ATOM 242 OE2 GLU A 17 -3.468 6.578 1.652 1.00 0.00 O ATOM 0 H GLU A 17 -1.861 4.896 -0.181 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.948 6.426 -2.514 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.842 7.889 -1.937 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.263 6.366 -2.696 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.912 6.841 -1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.968 5.478 -0.479 1.00 0.00 H new ATOM 249 N ALA A 18 -0.831 8.372 -0.485 1.00 0.00 N ATOM 250 CA ALA A 18 -0.112 9.296 0.423 1.00 0.00 C ATOM 251 C ALA A 18 1.395 9.354 0.153 1.00 0.00 C ATOM 252 O ALA A 18 2.125 10.003 0.879 1.00 0.00 O ATOM 253 CB ALA A 18 -0.389 8.992 1.900 1.00 0.00 C ATOM 0 H ALA A 18 -1.491 8.850 -1.098 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.513 10.285 0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.160 9.696 2.526 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.457 9.088 2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.068 7.976 2.129 1.00 0.00 H new ATOM 259 N VAL A 19 1.849 8.692 -0.896 1.00 0.00 N ATOM 260 CA VAL A 19 3.212 8.838 -1.366 1.00 0.00 C ATOM 261 C VAL A 19 3.114 9.613 -2.659 1.00 0.00 C ATOM 262 O VAL A 19 3.804 10.604 -2.873 1.00 0.00 O ATOM 263 CB VAL A 19 3.905 7.479 -1.599 1.00 0.00 C ATOM 264 CG1 VAL A 19 5.352 7.675 -1.977 1.00 0.00 C ATOM 265 CG2 VAL A 19 3.783 6.592 -0.372 1.00 0.00 C ATOM 0 H VAL A 19 1.285 8.041 -1.443 1.00 0.00 H new ATOM 0 HA VAL A 19 3.820 9.350 -0.620 1.00 0.00 H new ATOM 0 HB VAL A 19 3.402 6.980 -2.427 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.821 6.704 -2.137 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.412 8.262 -2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.870 8.201 -1.175 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.279 5.640 -0.561 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.253 7.083 0.480 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.730 6.415 -0.154 1.00 0.00 H new ATOM 275 N ARG A 20 2.134 9.193 -3.465 1.00 0.00 N ATOM 276 CA ARG A 20 1.711 9.873 -4.694 1.00 0.00 C ATOM 277 C ARG A 20 1.179 11.269 -4.383 1.00 0.00 C ATOM 278 O ARG A 20 0.923 12.041 -5.260 1.00 0.00 O ATOM 279 CB ARG A 20 0.595 9.056 -5.384 1.00 0.00 C ATOM 280 CG ARG A 20 1.033 7.830 -6.190 1.00 0.00 C ATOM 281 CD ARG A 20 1.638 8.189 -7.544 1.00 0.00 C ATOM 282 NE ARG A 20 2.820 9.039 -7.446 1.00 0.00 N ATOM 283 CZ ARG A 20 2.971 10.193 -8.095 1.00 0.00 C ATOM 284 NH1 ARG A 20 2.071 10.571 -8.992 1.00 0.00 N ATOM 285 NH2 ARG A 20 4.044 10.942 -7.888 1.00 0.00 N ATOM 0 H ARG A 20 1.598 8.346 -3.275 1.00 0.00 H new ATOM 0 HA ARG A 20 2.576 9.958 -5.352 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.107 8.726 -4.618 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.049 9.723 -6.051 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.763 7.264 -5.611 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.173 7.178 -6.344 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.903 7.272 -8.070 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.885 8.696 -8.147 1.00 0.00 H new ATOM 0 HE ARG A 20 3.581 8.730 -6.841 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.263 9.979 -9.185 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.186 11.454 -9.489 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.760 10.636 -7.229 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.154 11.824 -8.388 1.00 0.00 H new ATOM 299 N CYS A 21 0.929 11.529 -3.123 1.00 0.00 N ATOM 300 CA CYS A 21 0.502 12.839 -2.676 1.00 0.00 C ATOM 301 C CYS A 21 1.644 13.557 -1.964 1.00 0.00 C ATOM 302 O CYS A 21 1.757 14.769 -2.018 1.00 0.00 O ATOM 303 CB CYS A 21 -0.707 12.705 -1.744 1.00 0.00 C ATOM 304 SG CYS A 21 -1.217 14.243 -0.900 1.00 0.00 S ATOM 0 H CYS A 21 1.015 10.840 -2.376 1.00 0.00 H new ATOM 0 HA CYS A 21 0.213 13.430 -3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.551 12.331 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.480 11.953 -0.988 1.00 0.00 H new ATOM 309 N PHE A 22 2.524 12.775 -1.366 1.00 0.00 N ATOM 310 CA PHE A 22 3.545 13.277 -0.467 1.00 0.00 C ATOM 311 C PHE A 22 4.560 14.152 -1.192 1.00 0.00 C ATOM 312 O PHE A 22 4.587 15.361 -0.998 1.00 0.00 O ATOM 313 CB PHE A 22 4.233 12.091 0.206 1.00 0.00 C ATOM 314 CG PHE A 22 5.093 12.434 1.371 1.00 0.00 C ATOM 315 CD1 PHE A 22 4.543 12.484 2.632 1.00 0.00 C ATOM 316 CD2 PHE A 22 6.443 12.692 1.217 1.00 0.00 C ATOM 317 CE1 PHE A 22 5.312 12.787 3.727 1.00 0.00 C ATOM 318 CE2 PHE A 22 7.225 12.996 2.307 1.00 0.00 C ATOM 319 CZ PHE A 22 6.661 13.045 3.568 1.00 0.00 C ATOM 0 H PHE A 22 2.550 11.763 -1.493 1.00 0.00 H new ATOM 0 HA PHE A 22 3.071 13.907 0.286 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.469 11.387 0.534 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.843 11.576 -0.536 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.490 12.282 2.761 1.00 0.00 H new ATOM 0 HD2 PHE A 22 6.887 12.654 0.233 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.865 12.824 4.710 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.278 13.196 2.178 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.272 13.284 4.426 1.00 0.00 H new ATOM 329 N ILE A 23 5.331 13.546 -2.079 1.00 0.00 N ATOM 330 CA ILE A 23 6.415 14.246 -2.776 1.00 0.00 C ATOM 331 C ILE A 23 5.843 15.380 -3.634 1.00 0.00 C ATOM 332 O ILE A 23 6.449 16.439 -3.801 1.00 0.00 O ATOM 333 CB ILE A 23 7.286 13.276 -3.665 1.00 0.00 C ATOM 334 CG1 ILE A 23 7.981 12.184 -2.837 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.344 14.042 -4.431 1.00 0.00 C ATOM 336 CD1 ILE A 23 7.107 11.042 -2.367 1.00 0.00 C ATOM 0 H ILE A 23 5.231 12.565 -2.340 1.00 0.00 H new ATOM 0 HA ILE A 23 7.074 14.660 -2.013 1.00 0.00 H new ATOM 0 HB ILE A 23 6.591 12.800 -4.357 1.00 0.00 H new ATOM 0 HG12 ILE A 23 8.795 11.770 -3.432 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.432 12.653 -1.962 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.929 13.349 -5.035 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.864 14.774 -5.081 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.001 14.556 -3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.708 10.336 -1.794 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.307 11.431 -1.738 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.676 10.535 -3.230 1.00 0.00 H new ATOM 348 N GLU A 24 4.662 15.155 -4.112 1.00 0.00 N ATOM 349 CA GLU A 24 3.951 16.105 -4.952 1.00 0.00 C ATOM 350 C GLU A 24 3.556 17.334 -4.131 1.00 0.00 C ATOM 351 O GLU A 24 3.768 18.476 -4.554 1.00 0.00 O ATOM 352 CB GLU A 24 2.720 15.444 -5.538 1.00 0.00 C ATOM 353 CG GLU A 24 2.987 14.060 -6.091 1.00 0.00 C ATOM 354 CD GLU A 24 3.994 14.018 -7.222 1.00 0.00 C ATOM 355 OE1 GLU A 24 5.205 14.231 -6.981 1.00 0.00 O ATOM 356 OE2 GLU A 24 3.601 13.699 -8.359 1.00 0.00 O ATOM 0 H GLU A 24 4.143 14.295 -3.935 1.00 0.00 H new ATOM 0 HA GLU A 24 4.601 16.425 -5.766 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.951 15.378 -4.768 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.322 16.074 -6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.342 13.422 -5.282 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.047 13.636 -6.443 1.00 0.00 H new ATOM 363 N CYS A 25 3.031 17.105 -2.944 1.00 0.00 N ATOM 364 CA CYS A 25 2.673 18.195 -2.054 1.00 0.00 C ATOM 365 C CYS A 25 3.935 18.955 -1.624 1.00 0.00 C ATOM 366 O CYS A 25 3.919 20.191 -1.483 1.00 0.00 O ATOM 367 CB CYS A 25 1.856 17.698 -0.845 1.00 0.00 C ATOM 368 SG CYS A 25 1.359 19.005 0.322 1.00 0.00 S ATOM 0 H CYS A 25 2.842 16.174 -2.572 1.00 0.00 H new ATOM 0 HA CYS A 25 2.028 18.887 -2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.960 17.195 -1.210 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.443 16.953 -0.308 1.00 0.00 H new ATOM 373 N LEU A 26 5.043 18.222 -1.498 1.00 0.00 N ATOM 374 CA LEU A 26 6.349 18.817 -1.204 1.00 0.00 C ATOM 375 C LEU A 26 6.884 19.643 -2.389 1.00 0.00 C ATOM 376 O LEU A 26 7.798 20.450 -2.226 1.00 0.00 O ATOM 377 CB LEU A 26 7.386 17.756 -0.762 1.00 0.00 C ATOM 378 CG LEU A 26 7.431 17.368 0.741 1.00 0.00 C ATOM 379 CD1 LEU A 26 7.818 18.557 1.589 1.00 0.00 C ATOM 380 CD2 LEU A 26 6.117 16.788 1.234 1.00 0.00 C ATOM 0 H LEU A 26 5.061 17.207 -1.596 1.00 0.00 H new ATOM 0 HA LEU A 26 6.195 19.497 -0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.202 16.848 -1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.375 18.117 -1.044 1.00 0.00 H new ATOM 0 HG LEU A 26 8.189 16.590 0.838 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.843 18.263 2.638 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.803 18.913 1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.087 19.354 1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.205 16.534 2.290 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.323 17.523 1.102 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.879 15.890 0.664 1.00 0.00 H new ATOM 392 N LYS A 27 6.329 19.425 -3.579 1.00 0.00 N ATOM 393 CA LYS A 27 6.678 20.233 -4.752 1.00 0.00 C ATOM 394 C LYS A 27 5.955 21.564 -4.686 1.00 0.00 C ATOM 395 O LYS A 27 6.461 22.593 -5.139 1.00 0.00 O ATOM 396 CB LYS A 27 6.275 19.550 -6.064 1.00 0.00 C ATOM 397 CG LYS A 27 7.058 18.314 -6.451 1.00 0.00 C ATOM 398 CD LYS A 27 6.529 17.778 -7.774 1.00 0.00 C ATOM 399 CE LYS A 27 7.384 16.661 -8.340 1.00 0.00 C ATOM 400 NZ LYS A 27 7.457 15.494 -7.453 1.00 0.00 N ATOM 0 H LYS A 27 5.637 18.698 -3.759 1.00 0.00 H new ATOM 0 HA LYS A 27 7.760 20.364 -4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.221 19.279 -5.998 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.367 20.278 -6.870 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.118 18.554 -6.540 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.967 17.554 -5.675 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.511 17.414 -7.632 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.479 18.593 -8.497 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.980 16.354 -9.304 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.391 17.037 -8.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.732 14.656 -8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.163 15.667 -6.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.527 15.331 -7.016 1.00 0.00 H new ATOM 414 N GLY A 28 4.775 21.531 -4.129 1.00 0.00 N ATOM 415 CA GLY A 28 3.961 22.711 -4.044 1.00 0.00 C ATOM 416 C GLY A 28 2.729 22.593 -4.889 1.00 0.00 C ATOM 417 O GLY A 28 2.279 23.569 -5.491 1.00 0.00 O ATOM 0 H GLY A 28 4.355 20.694 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.676 22.883 -3.006 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.540 23.577 -4.363 1.00 0.00 H new ATOM 421 N ILE A 29 2.173 21.413 -4.947 1.00 0.00 N ATOM 422 CA ILE A 29 0.995 21.197 -5.667 1.00 0.00 C ATOM 423 C ILE A 29 0.000 20.649 -4.684 1.00 0.00 C ATOM 424 O ILE A 29 0.236 19.647 -4.001 1.00 0.00 O ATOM 425 CB ILE A 29 1.165 20.311 -6.990 1.00 0.00 C ATOM 426 CG1 ILE A 29 1.483 18.820 -6.748 1.00 0.00 C ATOM 427 CG2 ILE A 29 2.206 20.911 -7.923 1.00 0.00 C ATOM 428 CD1 ILE A 29 0.258 17.954 -6.514 1.00 0.00 C ATOM 0 H ILE A 29 2.545 20.583 -4.485 1.00 0.00 H new ATOM 0 HA ILE A 29 0.642 22.137 -6.090 1.00 0.00 H new ATOM 0 HB ILE A 29 0.179 20.334 -7.455 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.030 18.432 -7.607 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.144 18.736 -5.885 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.300 20.288 -8.812 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.898 21.915 -8.214 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.167 20.960 -7.412 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.568 16.922 -6.352 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.279 18.313 -5.636 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.395 18.005 -7.385 1.00 0.00 H new ATOM 440 N GLY A 30 -0.959 21.416 -4.473 1.00 0.00 N ATOM 441 CA GLY A 30 -2.028 21.060 -3.599 1.00 0.00 C ATOM 442 C GLY A 30 -3.100 20.272 -4.294 1.00 0.00 C ATOM 443 O GLY A 30 -3.396 20.521 -5.468 1.00 0.00 O ATOM 0 H GLY A 30 -1.054 22.338 -4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.634 20.476 -2.767 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.463 21.965 -3.175 1.00 0.00 H new ATOM 447 N HIS A 31 -3.666 19.321 -3.576 1.00 0.00 N ATOM 448 CA HIS A 31 -4.763 18.486 -4.043 1.00 0.00 C ATOM 449 C HIS A 31 -4.335 17.564 -5.189 1.00 0.00 C ATOM 450 O HIS A 31 -3.649 16.577 -4.952 1.00 0.00 O ATOM 451 CB HIS A 31 -6.037 19.344 -4.352 1.00 0.00 C ATOM 452 CG HIS A 31 -7.261 18.595 -4.817 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.950 18.901 -5.979 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.948 17.588 -4.235 1.00 0.00 C ATOM 455 CE1 HIS A 31 -9.004 18.094 -6.062 1.00 0.00 C ATOM 456 NE2 HIS A 31 -9.054 17.273 -5.025 1.00 0.00 N ATOM 0 H HIS A 31 -3.369 19.100 -2.626 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.048 17.813 -3.234 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.300 19.900 -3.452 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.777 20.078 -5.115 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.683 17.104 -3.306 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.723 18.107 -6.868 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.757 16.557 -4.841 1.00 0.00 H new ATOM 464 N LYS A 32 -4.653 17.957 -6.403 1.00 0.00 N ATOM 465 CA LYS A 32 -4.406 17.239 -7.639 1.00 0.00 C ATOM 466 C LYS A 32 -4.970 15.784 -7.680 1.00 0.00 C ATOM 467 O LYS A 32 -5.847 15.468 -8.490 1.00 0.00 O ATOM 468 CB LYS A 32 -2.934 17.291 -7.979 1.00 0.00 C ATOM 469 CG LYS A 32 -2.595 16.734 -9.326 1.00 0.00 C ATOM 470 CD LYS A 32 -3.231 17.536 -10.455 1.00 0.00 C ATOM 471 CE LYS A 32 -2.930 16.931 -11.819 1.00 0.00 C ATOM 472 NZ LYS A 32 -3.486 15.567 -11.967 1.00 0.00 N ATOM 0 H LYS A 32 -5.123 18.847 -6.566 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.975 17.757 -8.412 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.598 18.327 -7.932 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.378 16.741 -7.220 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.512 16.726 -9.453 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.930 15.698 -9.384 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -4.310 17.579 -10.307 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.864 18.562 -10.424 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.341 17.574 -12.597 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.851 16.899 -11.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.451 15.285 -12.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.925 14.900 -11.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.473 15.557 -11.638 1.00 0.00 H new ATOM 486 N TYR A 33 -4.483 14.947 -6.811 1.00 0.00 N ATOM 487 CA TYR A 33 -4.806 13.538 -6.775 1.00 0.00 C ATOM 488 C TYR A 33 -6.046 13.315 -5.933 1.00 0.00 C ATOM 489 O TYR A 33 -6.240 14.009 -4.935 1.00 0.00 O ATOM 490 CB TYR A 33 -3.611 12.750 -6.200 1.00 0.00 C ATOM 491 CG TYR A 33 -2.338 12.891 -7.013 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.584 14.056 -6.967 1.00 0.00 C ATOM 493 CD2 TYR A 33 -1.909 11.874 -7.841 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.448 14.207 -7.717 1.00 0.00 C ATOM 495 CE2 TYR A 33 -0.767 12.006 -8.592 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.032 13.178 -8.532 1.00 0.00 C ATOM 497 OH TYR A 33 1.107 13.319 -9.307 1.00 0.00 O ATOM 0 H TYR A 33 -3.828 15.229 -6.081 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.007 13.184 -7.786 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.420 13.089 -5.182 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.878 11.695 -6.140 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.901 14.863 -6.324 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.481 10.960 -7.899 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.117 15.126 -7.670 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.442 11.196 -9.229 1.00 0.00 H new ATOM 0 HH TYR A 33 1.887 13.430 -8.725 1.00 0.00 H new ATOM 507 N PRO A 34 -6.890 12.328 -6.312 1.00 0.00 N ATOM 508 CA PRO A 34 -8.162 12.010 -5.622 1.00 0.00 C ATOM 509 C PRO A 34 -8.016 11.903 -4.098 1.00 0.00 C ATOM 510 O PRO A 34 -8.789 12.468 -3.338 1.00 0.00 O ATOM 511 CB PRO A 34 -8.558 10.636 -6.209 1.00 0.00 C ATOM 512 CG PRO A 34 -7.404 10.206 -7.061 1.00 0.00 C ATOM 513 CD PRO A 34 -6.690 11.449 -7.470 1.00 0.00 C ATOM 0 HA PRO A 34 -8.900 12.797 -5.778 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -8.749 9.913 -5.416 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.472 10.712 -6.798 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.740 9.542 -6.507 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.752 9.654 -7.934 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.633 11.265 -7.662 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.109 11.876 -8.381 1.00 0.00 H new ATOM 521 N PHE A 35 -6.983 11.230 -3.691 1.00 0.00 N ATOM 522 CA PHE A 35 -6.694 10.955 -2.296 1.00 0.00 C ATOM 523 C PHE A 35 -5.801 12.020 -1.672 1.00 0.00 C ATOM 524 O PHE A 35 -5.435 11.932 -0.497 1.00 0.00 O ATOM 525 CB PHE A 35 -6.013 9.590 -2.205 1.00 0.00 C ATOM 526 CG PHE A 35 -4.938 9.414 -3.247 1.00 0.00 C ATOM 527 CD1 PHE A 35 -3.669 9.944 -3.074 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.219 8.739 -4.414 1.00 0.00 C ATOM 529 CE1 PHE A 35 -2.713 9.796 -4.047 1.00 0.00 C ATOM 530 CE2 PHE A 35 -4.274 8.588 -5.381 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.015 9.115 -5.207 1.00 0.00 C ATOM 0 H PHE A 35 -6.291 10.841 -4.331 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.632 10.960 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.577 9.470 -1.213 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.761 8.805 -2.322 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.431 10.478 -2.166 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.204 8.323 -4.564 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.727 10.212 -3.905 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.513 8.053 -6.288 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.266 8.996 -5.976 1.00 0.00 H new ATOM 541 N CYS A 36 -5.436 13.004 -2.434 1.00 0.00 N ATOM 542 CA CYS A 36 -4.524 13.988 -1.942 1.00 0.00 C ATOM 543 C CYS A 36 -5.265 15.236 -1.548 1.00 0.00 C ATOM 544 O CYS A 36 -6.003 15.823 -2.341 1.00 0.00 O ATOM 545 CB CYS A 36 -3.437 14.291 -2.961 1.00 0.00 C ATOM 546 SG CYS A 36 -2.098 15.362 -2.339 1.00 0.00 S ATOM 0 H CYS A 36 -5.753 13.147 -3.393 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.034 13.587 -1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.004 13.351 -3.303 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.893 14.767 -3.829 1.00 0.00 H new ATOM 551 N HIS A 37 -5.122 15.592 -0.312 1.00 0.00 N ATOM 552 CA HIS A 37 -5.734 16.777 0.240 1.00 0.00 C ATOM 553 C HIS A 37 -4.669 17.705 0.799 1.00 0.00 C ATOM 554 O HIS A 37 -4.975 18.756 1.370 1.00 0.00 O ATOM 555 CB HIS A 37 -6.807 16.406 1.303 1.00 0.00 C ATOM 556 CG HIS A 37 -6.377 15.357 2.305 1.00 0.00 C ATOM 557 ND1 HIS A 37 -5.965 15.624 3.590 1.00 0.00 N ATOM 558 CD2 HIS A 37 -6.325 14.008 2.169 1.00 0.00 C ATOM 559 CE1 HIS A 37 -5.676 14.459 4.185 1.00 0.00 C ATOM 560 NE2 HIS A 37 -5.882 13.439 3.359 1.00 0.00 N ATOM 0 H HIS A 37 -4.568 15.063 0.362 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.252 17.311 -0.557 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -7.089 17.309 1.844 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -7.700 16.051 0.788 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -6.587 13.461 1.276 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.323 14.362 5.201 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -5.744 12.448 3.556 1.00 0.00 H new ATOM 568 N CYS A 38 -3.420 17.323 0.587 1.00 0.00 N ATOM 569 CA CYS A 38 -2.278 18.089 1.037 1.00 0.00 C ATOM 570 C CYS A 38 -2.096 19.293 0.124 1.00 0.00 C ATOM 571 O CYS A 38 -2.394 19.222 -1.074 1.00 0.00 O ATOM 572 CB CYS A 38 -1.013 17.215 1.040 1.00 0.00 C ATOM 573 SG CYS A 38 0.451 17.992 1.826 1.00 0.00 S ATOM 0 H CYS A 38 -3.172 16.465 0.094 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.450 18.433 2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.234 16.281 1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.763 16.958 0.011 1.00 0.00 H new ATOM 578 N ARG A 39 -1.641 20.383 0.682 1.00 0.00 N ATOM 579 CA ARG A 39 -1.459 21.634 -0.034 1.00 0.00 C ATOM 580 C ARG A 39 -0.450 22.493 0.700 1.00 0.00 C ATOM 581 O ARG A 39 0.227 21.988 1.608 1.00 0.00 O ATOM 582 CB ARG A 39 -2.792 22.368 -0.158 1.00 0.00 C ATOM 583 CG ARG A 39 -3.496 22.534 1.167 1.00 0.00 C ATOM 584 CD ARG A 39 -4.771 23.308 1.029 1.00 0.00 C ATOM 585 NE ARG A 39 -5.472 23.391 2.304 1.00 0.00 N ATOM 586 CZ ARG A 39 -6.520 24.176 2.541 1.00 0.00 C ATOM 587 NH1 ARG A 39 -6.984 24.993 1.586 1.00 0.00 N ATOM 588 NH2 ARG A 39 -7.110 24.143 3.727 1.00 0.00 N ATOM 0 H ARG A 39 -1.379 20.435 1.666 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.087 21.425 -1.037 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.621 23.350 -0.598 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.440 21.821 -0.842 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.711 21.552 1.589 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.835 23.045 1.868 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.554 24.312 0.663 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.412 22.831 0.288 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.135 22.806 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.534 25.016 0.671 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.788 25.592 1.774 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -6.760 23.518 4.453 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -7.914 24.743 3.914 1.00 0.00 H new TER 602 ARG A 39