USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, 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 NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 38 ZNZN :(H bumps) USER MOD Set 1.1: A 13 GLN : amide:sc= -4.83! C(o=-4.3!,f=-9.4!) USER MOD Set 1.2: A 20 SER OG : rot 110:sc= 0.491 USER MOD Single : A 1 GLY N :NH3+ 146:sc= 0.0226 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.623 USER MOD Single : A 3 THR OG1 : rot -160:sc= -0.233 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0942 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0376 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0352 USER MOD Single : A 24 SER OG : rot 85:sc= 0.495 USER MOD Single : A 26 HIS : no HD1:sc= -0.331 X(o=-0.33,f=0.077) USER MOD Single : A 32 LYS NZ :NH3+ 149:sc=-0.000642 (180deg=-1.24) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.229 3.100 -3.758 1.00 0.00 N ATOM 2 CA GLY A 1 7.394 1.936 -3.369 1.00 0.00 C ATOM 3 C GLY A 1 7.671 0.725 -4.234 1.00 0.00 C ATOM 4 O GLY A 1 7.961 0.869 -5.421 1.00 0.00 O ATOM 0 H1 GLY A 1 7.690 3.978 -3.613 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.089 3.121 -3.174 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.494 3.018 -4.760 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.583 1.687 -2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.340 2.204 -3.447 1.00 0.00 H new ATOM 10 N SER A 2 7.599 -0.466 -3.632 1.00 0.00 N ATOM 11 CA SER A 2 7.863 -1.721 -4.336 1.00 0.00 C ATOM 12 C SER A 2 9.263 -1.724 -4.948 1.00 0.00 C ATOM 13 O SER A 2 9.427 -1.883 -6.156 1.00 0.00 O ATOM 14 CB SER A 2 6.804 -1.962 -5.416 1.00 0.00 C ATOM 15 OG SER A 2 5.513 -1.605 -4.950 1.00 0.00 O ATOM 0 H SER A 2 7.357 -0.586 -2.648 1.00 0.00 H new ATOM 0 HA SER A 2 7.811 -2.533 -3.610 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.047 -1.380 -6.305 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.811 -3.012 -5.710 1.00 0.00 H new ATOM 0 HG SER A 2 4.854 -1.766 -5.657 1.00 0.00 H new ATOM 21 N THR A 3 10.265 -1.509 -4.107 1.00 0.00 N ATOM 22 CA THR A 3 11.646 -1.429 -4.564 1.00 0.00 C ATOM 23 C THR A 3 12.279 -2.814 -4.682 1.00 0.00 C ATOM 24 O THR A 3 13.409 -2.958 -5.149 1.00 0.00 O ATOM 25 CB THR A 3 12.472 -0.555 -3.605 1.00 0.00 C ATOM 26 OG1 THR A 3 11.590 0.303 -2.866 1.00 0.00 O ATOM 27 CG2 THR A 3 13.494 0.281 -4.356 1.00 0.00 C ATOM 0 H THR A 3 10.147 -1.386 -3.101 1.00 0.00 H new ATOM 0 HA THR A 3 11.642 -0.975 -5.555 1.00 0.00 H new ATOM 0 HB THR A 3 13.013 -1.211 -2.923 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.097 1.059 -2.504 1.00 0.00 H new ATOM 0 HG21 THR A 3 14.060 0.886 -3.648 1.00 0.00 H new ATOM 0 HG22 THR A 3 14.175 -0.376 -4.897 1.00 0.00 H new ATOM 0 HG23 THR A 3 12.982 0.934 -5.063 1.00 0.00 H new ATOM 35 N ARG A 4 11.489 -3.820 -4.334 1.00 0.00 N ATOM 36 CA ARG A 4 11.880 -5.230 -4.439 1.00 0.00 C ATOM 37 C ARG A 4 13.225 -5.512 -3.760 1.00 0.00 C ATOM 38 O ARG A 4 14.281 -5.470 -4.396 1.00 0.00 O ATOM 39 CB ARG A 4 11.920 -5.661 -5.908 1.00 0.00 C ATOM 40 CG ARG A 4 10.547 -5.717 -6.561 1.00 0.00 C ATOM 41 CD ARG A 4 9.777 -6.959 -6.139 1.00 0.00 C ATOM 42 NE ARG A 4 8.465 -6.635 -5.578 1.00 0.00 N ATOM 43 CZ ARG A 4 8.000 -7.128 -4.428 1.00 0.00 C ATOM 44 NH1 ARG A 4 8.760 -7.929 -3.688 1.00 0.00 N ATOM 45 NH2 ARG A 4 6.778 -6.813 -4.010 1.00 0.00 N ATOM 0 H ARG A 4 10.547 -3.685 -3.966 1.00 0.00 H new ATOM 0 HA ARG A 4 11.127 -5.816 -3.913 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.551 -4.968 -6.465 1.00 0.00 H new ATOM 0 HB3 ARG A 4 12.387 -6.643 -5.978 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.979 -4.827 -6.292 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.658 -5.708 -7.645 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.650 -7.615 -7.000 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.359 -7.511 -5.401 1.00 0.00 H new ATOM 0 HE ARG A 4 7.868 -5.992 -6.098 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.702 -8.169 -3.998 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.402 -8.304 -2.810 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.192 -6.193 -4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.426 -7.192 -3.131 1.00 0.00 H new ATOM 59 N GLY A 5 13.171 -5.843 -2.478 1.00 0.00 N ATOM 60 CA GLY A 5 14.373 -6.162 -1.732 1.00 0.00 C ATOM 61 C GLY A 5 14.163 -5.976 -0.247 1.00 0.00 C ATOM 62 O GLY A 5 13.154 -6.427 0.294 1.00 0.00 O ATOM 0 H GLY A 5 12.308 -5.897 -1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 5 14.666 -7.192 -1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 5 15.192 -5.526 -2.068 1.00 0.00 H new ATOM 66 N SER A 6 15.023 -5.184 0.385 1.00 0.00 N ATOM 67 CA SER A 6 14.818 -4.809 1.777 1.00 0.00 C ATOM 68 C SER A 6 13.732 -3.754 1.843 1.00 0.00 C ATOM 69 O SER A 6 12.729 -3.905 2.542 1.00 0.00 O ATOM 70 CB SER A 6 16.122 -4.296 2.385 1.00 0.00 C ATOM 71 OG SER A 6 17.223 -4.611 1.547 1.00 0.00 O ATOM 0 H SER A 6 15.862 -4.792 -0.042 1.00 0.00 H new ATOM 0 HA SER A 6 14.506 -5.679 2.355 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.063 -3.217 2.527 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.269 -4.739 3.370 1.00 0.00 H new ATOM 0 HG SER A 6 18.049 -4.273 1.952 1.00 0.00 H new ATOM 77 N THR A 7 13.801 -2.884 0.867 1.00 0.00 N ATOM 78 CA THR A 7 12.696 -2.013 0.547 1.00 0.00 C ATOM 79 C THR A 7 11.900 -2.666 -0.571 1.00 0.00 C ATOM 80 O THR A 7 12.353 -2.720 -1.706 1.00 0.00 O ATOM 81 CB THR A 7 13.164 -0.611 0.105 1.00 0.00 C ATOM 82 OG1 THR A 7 14.559 -0.628 -0.244 1.00 0.00 O ATOM 83 CG2 THR A 7 12.935 0.399 1.214 1.00 0.00 C ATOM 0 H THR A 7 14.621 -2.759 0.273 1.00 0.00 H new ATOM 0 HA THR A 7 12.087 -1.874 1.440 1.00 0.00 H new ATOM 0 HB THR A 7 12.581 -0.323 -0.770 1.00 0.00 H new ATOM 0 HG1 THR A 7 14.837 0.269 -0.523 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.271 1.383 0.885 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.873 0.440 1.455 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.497 0.101 2.099 1.00 0.00 H new ATOM 91 N GLY A 8 10.849 -3.366 -0.201 1.00 0.00 N ATOM 92 CA GLY A 8 10.124 -4.166 -1.163 1.00 0.00 C ATOM 93 C GLY A 8 9.927 -5.588 -0.698 1.00 0.00 C ATOM 94 O GLY A 8 10.119 -6.534 -1.465 1.00 0.00 O ATOM 0 H GLY A 8 10.481 -3.397 0.750 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.152 -3.710 -1.351 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.664 -4.168 -2.110 1.00 0.00 H new ATOM 98 N ILE A 9 9.496 -5.730 0.545 1.00 0.00 N ATOM 99 CA ILE A 9 9.165 -7.030 1.106 1.00 0.00 C ATOM 100 C ILE A 9 7.796 -7.482 0.604 1.00 0.00 C ATOM 101 O ILE A 9 6.978 -6.643 0.236 1.00 0.00 O ATOM 102 CB ILE A 9 9.129 -6.966 2.647 1.00 0.00 C ATOM 103 CG1 ILE A 9 10.153 -5.958 3.173 1.00 0.00 C ATOM 104 CG2 ILE A 9 9.375 -8.339 3.251 1.00 0.00 C ATOM 105 CD1 ILE A 9 9.682 -5.213 4.402 1.00 0.00 C ATOM 0 H ILE A 9 9.366 -4.951 1.191 1.00 0.00 H new ATOM 0 HA ILE A 9 9.932 -7.738 0.791 1.00 0.00 H new ATOM 0 HB ILE A 9 8.135 -6.633 2.947 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.080 -6.481 3.407 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.382 -5.239 2.386 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.345 -8.269 4.338 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.604 -9.030 2.910 1.00 0.00 H new ATOM 0 HG23 ILE A 9 10.353 -8.704 2.938 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.455 -4.515 4.723 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.771 -4.663 4.167 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.480 -5.924 5.203 1.00 0.00 H new ATOM 117 N LYS A 10 7.498 -8.777 0.730 1.00 0.00 N ATOM 118 CA LYS A 10 6.170 -9.313 0.406 1.00 0.00 C ATOM 119 C LYS A 10 5.830 -9.166 -1.083 1.00 0.00 C ATOM 120 O LYS A 10 6.297 -8.252 -1.763 1.00 0.00 O ATOM 121 CB LYS A 10 5.090 -8.649 1.273 1.00 0.00 C ATOM 122 CG LYS A 10 4.686 -9.484 2.475 1.00 0.00 C ATOM 123 CD LYS A 10 4.756 -8.683 3.765 1.00 0.00 C ATOM 124 CE LYS A 10 5.912 -9.137 4.644 1.00 0.00 C ATOM 125 NZ LYS A 10 5.447 -9.574 5.986 1.00 0.00 N ATOM 0 H LYS A 10 8.162 -9.479 1.056 1.00 0.00 H new ATOM 0 HA LYS A 10 6.194 -10.380 0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.455 -7.682 1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.209 -8.457 0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.672 -9.859 2.334 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.339 -10.353 2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.870 -7.625 3.531 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.819 -8.790 4.311 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.438 -9.958 4.157 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.626 -8.321 4.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.264 -9.876 6.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.967 -8.783 6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.785 -10.369 5.882 1.00 0.00 H new ATOM 139 N PRO A 11 5.069 -10.122 -1.634 1.00 0.00 N ATOM 140 CA PRO A 11 4.719 -10.131 -3.060 1.00 0.00 C ATOM 141 C PRO A 11 3.798 -8.976 -3.456 1.00 0.00 C ATOM 142 O PRO A 11 3.643 -8.678 -4.639 1.00 0.00 O ATOM 143 CB PRO A 11 3.999 -11.469 -3.247 1.00 0.00 C ATOM 144 CG PRO A 11 3.509 -11.832 -1.889 1.00 0.00 C ATOM 145 CD PRO A 11 4.537 -11.303 -0.932 1.00 0.00 C ATOM 0 HA PRO A 11 5.603 -10.012 -3.686 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.174 -11.379 -3.954 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.674 -12.229 -3.640 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.531 -11.392 -1.695 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.399 -12.912 -1.788 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.095 -11.036 0.028 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.317 -12.038 -0.731 1.00 0.00 H new ATOM 153 N PHE A 12 3.177 -8.339 -2.468 1.00 0.00 N ATOM 154 CA PHE A 12 2.252 -7.245 -2.717 1.00 0.00 C ATOM 155 C PHE A 12 2.615 -6.030 -1.877 1.00 0.00 C ATOM 156 O PHE A 12 2.211 -5.916 -0.724 1.00 0.00 O ATOM 157 CB PHE A 12 0.823 -7.679 -2.395 1.00 0.00 C ATOM 158 CG PHE A 12 0.350 -8.846 -3.213 1.00 0.00 C ATOM 159 CD1 PHE A 12 0.284 -8.760 -4.595 1.00 0.00 C ATOM 160 CD2 PHE A 12 -0.028 -10.028 -2.601 1.00 0.00 C ATOM 161 CE1 PHE A 12 -0.149 -9.834 -5.350 1.00 0.00 C ATOM 162 CE2 PHE A 12 -0.463 -11.103 -3.350 1.00 0.00 C ATOM 163 CZ PHE A 12 -0.526 -11.006 -4.727 1.00 0.00 C ATOM 0 H PHE A 12 3.301 -8.566 -1.481 1.00 0.00 H new ATOM 0 HA PHE A 12 2.320 -6.977 -3.771 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.760 -7.938 -1.338 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.151 -6.836 -2.557 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.574 -7.844 -5.087 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.018 -10.111 -1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.192 -9.756 -6.426 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.754 -12.020 -2.860 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.869 -11.845 -5.314 1.00 0.00 H new ATOM 173 N GLN A 13 3.397 -5.140 -2.442 1.00 0.00 N ATOM 174 CA GLN A 13 3.809 -3.944 -1.733 1.00 0.00 C ATOM 175 C GLN A 13 3.074 -2.723 -2.246 1.00 0.00 C ATOM 176 O GLN A 13 2.651 -2.691 -3.401 1.00 0.00 O ATOM 177 CB GLN A 13 5.305 -3.739 -1.888 1.00 0.00 C ATOM 178 CG GLN A 13 6.052 -4.000 -0.609 1.00 0.00 C ATOM 179 CD GLN A 13 7.223 -3.074 -0.392 1.00 0.00 C ATOM 180 OE1 GLN A 13 7.583 -2.276 -1.263 1.00 0.00 O ATOM 181 NE2 GLN A 13 7.829 -3.174 0.779 1.00 0.00 N ATOM 0 H GLN A 13 3.763 -5.219 -3.391 1.00 0.00 H new ATOM 0 HA GLN A 13 3.564 -4.076 -0.679 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.681 -4.401 -2.668 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.497 -2.718 -2.217 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.363 -3.903 0.230 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.410 -5.030 -0.611 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.497 -3.848 1.469 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.628 -2.577 0.992 1.00 0.00 H new ATOM 190 N CYS A 14 3.060 -1.669 -1.442 1.00 0.00 N ATOM 191 CA CYS A 14 2.530 -0.401 -1.900 1.00 0.00 C ATOM 192 C CYS A 14 3.504 0.212 -2.895 1.00 0.00 C ATOM 193 O CYS A 14 4.682 0.408 -2.579 1.00 0.00 O ATOM 194 CB CYS A 14 2.288 0.603 -0.768 1.00 0.00 C ATOM 195 SG CYS A 14 1.696 2.205 -1.424 1.00 0.00 S ATOM 0 H CYS A 14 3.406 -1.669 -0.482 1.00 0.00 H new ATOM 0 HA CYS A 14 1.563 -0.610 -2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.555 0.199 -0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.211 0.754 -0.208 1.00 0.00 H new ATOM 200 N PRO A 15 3.041 0.502 -4.113 1.00 0.00 N ATOM 201 CA PRO A 15 3.883 1.083 -5.151 1.00 0.00 C ATOM 202 C PRO A 15 4.204 2.547 -4.888 1.00 0.00 C ATOM 203 O PRO A 15 4.933 3.176 -5.653 1.00 0.00 O ATOM 204 CB PRO A 15 3.049 0.930 -6.422 1.00 0.00 C ATOM 205 CG PRO A 15 1.639 0.886 -5.948 1.00 0.00 C ATOM 206 CD PRO A 15 1.674 0.233 -4.593 1.00 0.00 C ATOM 0 HA PRO A 15 4.854 0.590 -5.208 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.211 1.764 -7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.314 0.021 -6.962 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.217 1.889 -5.886 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.014 0.319 -6.638 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.924 0.656 -3.925 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.475 -0.837 -4.658 1.00 0.00 H new ATOM 214 N ASP A 16 3.679 3.085 -3.795 1.00 0.00 N ATOM 215 CA ASP A 16 3.929 4.476 -3.448 1.00 0.00 C ATOM 216 C ASP A 16 4.710 4.598 -2.144 1.00 0.00 C ATOM 217 O ASP A 16 5.562 5.476 -2.004 1.00 0.00 O ATOM 218 CB ASP A 16 2.609 5.242 -3.329 1.00 0.00 C ATOM 219 CG ASP A 16 2.821 6.706 -2.995 1.00 0.00 C ATOM 220 OD1 ASP A 16 3.123 7.493 -3.917 1.00 0.00 O ATOM 221 OD2 ASP A 16 2.682 7.075 -1.813 1.00 0.00 O ATOM 0 H ASP A 16 3.082 2.583 -3.138 1.00 0.00 H new ATOM 0 HA ASP A 16 4.530 4.908 -4.248 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.059 5.162 -4.267 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.992 4.781 -2.557 1.00 0.00 H new ATOM 226 N CYS A 17 4.359 3.773 -1.165 1.00 0.00 N ATOM 227 CA CYS A 17 4.938 3.898 0.171 1.00 0.00 C ATOM 228 C CYS A 17 6.138 2.995 0.386 1.00 0.00 C ATOM 229 O CYS A 17 6.897 3.233 1.313 1.00 0.00 O ATOM 230 CB CYS A 17 3.910 3.575 1.255 1.00 0.00 C ATOM 231 SG CYS A 17 2.473 4.679 1.294 1.00 0.00 S ATOM 0 H CYS A 17 3.683 3.016 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 17 5.261 4.936 0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.561 2.552 1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.404 3.610 2.226 1.00 0.00 H new ATOM 236 N ASP A 18 6.104 1.829 -0.252 1.00 0.00 N ATOM 237 CA ASP A 18 7.007 0.715 0.073 1.00 0.00 C ATOM 238 C ASP A 18 6.528 0.036 1.355 1.00 0.00 C ATOM 239 O ASP A 18 7.198 -0.823 1.916 1.00 0.00 O ATOM 240 CB ASP A 18 8.510 1.129 0.093 1.00 0.00 C ATOM 241 CG ASP A 18 9.104 1.501 1.453 1.00 0.00 C ATOM 242 OD1 ASP A 18 9.275 0.616 2.312 1.00 0.00 O ATOM 243 OD2 ASP A 18 9.465 2.684 1.641 1.00 0.00 O ATOM 0 H ASP A 18 5.452 1.624 -1.009 1.00 0.00 H new ATOM 0 HA ASP A 18 6.961 -0.021 -0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.095 0.307 -0.320 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.637 1.979 -0.578 1.00 0.00 H new ATOM 248 N ARG A 19 5.230 0.204 1.613 1.00 0.00 N ATOM 249 CA ARG A 19 4.534 -0.624 2.587 1.00 0.00 C ATOM 250 C ARG A 19 4.388 -2.015 2.005 1.00 0.00 C ATOM 251 O ARG A 19 4.423 -2.166 0.795 1.00 0.00 O ATOM 252 CB ARG A 19 3.157 -0.053 2.895 1.00 0.00 C ATOM 253 CG ARG A 19 3.064 0.575 4.264 1.00 0.00 C ATOM 254 CD ARG A 19 1.931 1.572 4.319 1.00 0.00 C ATOM 255 NE ARG A 19 0.631 0.911 4.325 1.00 0.00 N ATOM 256 CZ ARG A 19 -0.056 0.640 5.443 1.00 0.00 C ATOM 257 NH1 ARG A 19 0.423 1.014 6.625 1.00 0.00 N ATOM 258 NH2 ARG A 19 -1.226 0.016 5.379 1.00 0.00 N ATOM 0 H ARG A 19 4.644 0.906 1.160 1.00 0.00 H new ATOM 0 HA ARG A 19 5.104 -0.652 3.515 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.904 0.694 2.142 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.416 -0.848 2.816 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.910 -0.200 5.015 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.004 1.071 4.506 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.031 2.187 5.213 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.994 2.243 3.462 1.00 0.00 H new ATOM 0 HE ARG A 19 0.223 0.641 3.430 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.314 1.508 6.681 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.100 0.808 7.476 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.608 -0.261 4.474 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.743 -0.187 6.234 1.00 0.00 H new ATOM 272 N SER A 20 4.218 -3.022 2.838 1.00 0.00 N ATOM 273 CA SER A 20 4.172 -4.397 2.335 1.00 0.00 C ATOM 274 C SER A 20 2.966 -5.170 2.847 1.00 0.00 C ATOM 275 O SER A 20 2.532 -4.990 3.988 1.00 0.00 O ATOM 276 CB SER A 20 5.451 -5.139 2.710 1.00 0.00 C ATOM 277 OG SER A 20 6.462 -4.237 3.133 1.00 0.00 O ATOM 0 H SER A 20 4.110 -2.928 3.848 1.00 0.00 H new ATOM 0 HA SER A 20 4.082 -4.332 1.251 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.240 -5.853 3.506 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.806 -5.712 1.854 1.00 0.00 H new ATOM 0 HG SER A 20 6.610 -4.340 4.096 1.00 0.00 H new ATOM 283 N PHE A 21 2.415 -6.009 1.976 1.00 0.00 N ATOM 284 CA PHE A 21 1.238 -6.804 2.296 1.00 0.00 C ATOM 285 C PHE A 21 1.366 -8.198 1.693 1.00 0.00 C ATOM 286 O PHE A 21 1.916 -8.368 0.606 1.00 0.00 O ATOM 287 CB PHE A 21 -0.028 -6.119 1.769 1.00 0.00 C ATOM 288 CG PHE A 21 -0.147 -4.689 2.210 1.00 0.00 C ATOM 289 CD1 PHE A 21 0.416 -3.669 1.459 1.00 0.00 C ATOM 290 CD2 PHE A 21 -0.779 -4.368 3.399 1.00 0.00 C ATOM 291 CE1 PHE A 21 0.346 -2.359 1.885 1.00 0.00 C ATOM 292 CE2 PHE A 21 -0.857 -3.059 3.824 1.00 0.00 C ATOM 293 CZ PHE A 21 -0.288 -2.055 3.069 1.00 0.00 C ATOM 0 H PHE A 21 2.771 -6.156 1.032 1.00 0.00 H new ATOM 0 HA PHE A 21 1.163 -6.893 3.380 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.030 -6.159 0.680 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.903 -6.673 2.110 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.915 -3.903 0.530 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.216 -5.152 4.000 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.788 -1.573 1.291 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -1.363 -2.820 4.748 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.340 -1.030 3.406 1.00 0.00 H new ATOM 303 N SER A 22 0.885 -9.192 2.414 1.00 0.00 N ATOM 304 CA SER A 22 0.936 -10.567 1.958 1.00 0.00 C ATOM 305 C SER A 22 -0.260 -10.875 1.064 1.00 0.00 C ATOM 306 O SER A 22 -0.232 -11.804 0.260 1.00 0.00 O ATOM 307 CB SER A 22 0.958 -11.498 3.167 1.00 0.00 C ATOM 308 OG SER A 22 1.267 -10.778 4.351 1.00 0.00 O ATOM 0 H SER A 22 0.450 -9.070 3.328 1.00 0.00 H new ATOM 0 HA SER A 22 1.842 -10.721 1.372 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.011 -11.985 3.274 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.695 -12.286 3.012 1.00 0.00 H new ATOM 0 HG SER A 22 1.275 -11.392 5.115 1.00 0.00 H new ATOM 314 N ARG A 23 -1.299 -10.059 1.192 1.00 0.00 N ATOM 315 CA ARG A 23 -2.497 -10.194 0.372 1.00 0.00 C ATOM 316 C ARG A 23 -2.783 -8.884 -0.344 1.00 0.00 C ATOM 317 O ARG A 23 -2.775 -7.817 0.274 1.00 0.00 O ATOM 318 CB ARG A 23 -3.695 -10.607 1.236 1.00 0.00 C ATOM 319 CG ARG A 23 -3.462 -11.894 2.015 1.00 0.00 C ATOM 320 CD ARG A 23 -4.760 -12.521 2.521 1.00 0.00 C ATOM 321 NE ARG A 23 -5.953 -11.752 2.156 1.00 0.00 N ATOM 322 CZ ARG A 23 -6.958 -12.235 1.423 1.00 0.00 C ATOM 323 NH1 ARG A 23 -6.891 -13.458 0.913 1.00 0.00 N ATOM 324 NH2 ARG A 23 -8.031 -11.487 1.206 1.00 0.00 N ATOM 0 H ARG A 23 -1.336 -9.291 1.862 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.329 -10.973 -0.372 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.923 -9.803 1.936 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.569 -10.731 0.597 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.942 -12.610 1.379 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.809 -11.687 2.863 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.849 -13.530 2.119 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.713 -12.613 3.606 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.019 -10.788 2.482 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.067 -14.036 1.080 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.663 -13.820 0.354 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.085 -10.547 1.599 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.802 -11.851 0.646 1.00 0.00 H new ATOM 338 N SER A 24 -3.028 -8.968 -1.646 1.00 0.00 N ATOM 339 CA SER A 24 -3.314 -7.789 -2.455 1.00 0.00 C ATOM 340 C SER A 24 -4.588 -7.098 -1.969 1.00 0.00 C ATOM 341 O SER A 24 -4.770 -5.892 -2.152 1.00 0.00 O ATOM 342 CB SER A 24 -3.453 -8.175 -3.928 1.00 0.00 C ATOM 343 OG SER A 24 -2.715 -7.288 -4.756 1.00 0.00 O ATOM 0 H SER A 24 -3.034 -9.845 -2.167 1.00 0.00 H new ATOM 0 HA SER A 24 -2.482 -7.093 -2.351 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.100 -9.196 -4.076 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.504 -8.157 -4.215 1.00 0.00 H new ATOM 0 HG SER A 24 -1.784 -7.590 -4.811 1.00 0.00 H new ATOM 349 N ASP A 25 -5.434 -7.859 -1.287 1.00 0.00 N ATOM 350 CA ASP A 25 -6.642 -7.326 -0.683 1.00 0.00 C ATOM 351 C ASP A 25 -6.289 -6.295 0.383 1.00 0.00 C ATOM 352 O ASP A 25 -6.795 -5.174 0.372 1.00 0.00 O ATOM 353 CB ASP A 25 -7.461 -8.484 -0.100 1.00 0.00 C ATOM 354 CG ASP A 25 -7.682 -8.416 1.403 1.00 0.00 C ATOM 355 OD1 ASP A 25 -6.843 -8.958 2.151 1.00 0.00 O ATOM 356 OD2 ASP A 25 -8.720 -7.876 1.837 1.00 0.00 O ATOM 0 H ASP A 25 -5.300 -8.859 -1.139 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.244 -6.819 -1.437 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.432 -8.509 -0.595 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.958 -9.422 -0.337 1.00 0.00 H new ATOM 361 N HIS A 26 -5.332 -6.654 1.225 1.00 0.00 N ATOM 362 CA HIS A 26 -4.827 -5.753 2.257 1.00 0.00 C ATOM 363 C HIS A 26 -4.125 -4.555 1.624 1.00 0.00 C ATOM 364 O HIS A 26 -4.265 -3.424 2.093 1.00 0.00 O ATOM 365 CB HIS A 26 -3.864 -6.487 3.191 1.00 0.00 C ATOM 366 CG HIS A 26 -4.506 -6.965 4.455 1.00 0.00 C ATOM 367 ND1 HIS A 26 -3.888 -6.910 5.687 1.00 0.00 N ATOM 368 CD2 HIS A 26 -5.717 -7.522 4.673 1.00 0.00 C ATOM 369 CE1 HIS A 26 -4.693 -7.414 6.603 1.00 0.00 C ATOM 370 NE2 HIS A 26 -5.809 -7.791 6.013 1.00 0.00 N ATOM 0 H HIS A 26 -4.884 -7.571 1.215 1.00 0.00 H new ATOM 0 HA HIS A 26 -5.676 -5.397 2.840 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.439 -7.341 2.663 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -3.037 -5.823 3.442 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.474 -7.719 3.928 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -4.474 -7.502 7.657 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.612 -8.215 6.479 1.00 0.00 H new ATOM 379 N LEU A 27 -3.441 -4.804 0.505 1.00 0.00 N ATOM 380 CA LEU A 27 -2.811 -3.741 -0.271 1.00 0.00 C ATOM 381 C LEU A 27 -3.846 -2.688 -0.647 1.00 0.00 C ATOM 382 O LEU A 27 -3.713 -1.515 -0.299 1.00 0.00 O ATOM 383 CB LEU A 27 -2.192 -4.305 -1.559 1.00 0.00 C ATOM 384 CG LEU A 27 -1.253 -3.362 -2.332 1.00 0.00 C ATOM 385 CD1 LEU A 27 -0.733 -2.236 -1.452 1.00 0.00 C ATOM 386 CD2 LEU A 27 -0.105 -4.131 -2.952 1.00 0.00 C ATOM 0 H LEU A 27 -3.311 -5.738 0.117 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.028 -3.294 0.341 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.637 -5.208 -1.305 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.001 -4.604 -2.225 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.837 -2.909 -3.133 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.074 -1.593 -2.035 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.572 -1.650 -1.077 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.180 -2.656 -0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.544 -3.442 -3.493 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.466 -4.628 -2.168 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.498 -4.877 -3.643 1.00 0.00 H new ATOM 398 N ALA A 28 -4.856 -3.127 -1.390 1.00 0.00 N ATOM 399 CA ALA A 28 -5.910 -2.247 -1.873 1.00 0.00 C ATOM 400 C ALA A 28 -6.593 -1.506 -0.730 1.00 0.00 C ATOM 401 O ALA A 28 -6.906 -0.328 -0.859 1.00 0.00 O ATOM 402 CB ALA A 28 -6.926 -3.041 -2.679 1.00 0.00 C ATOM 0 H ALA A 28 -4.966 -4.101 -1.673 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.451 -1.498 -2.518 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -7.710 -2.373 -3.035 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -6.431 -3.506 -3.531 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.367 -3.814 -2.049 1.00 0.00 H new ATOM 408 N LEU A 29 -6.787 -2.186 0.397 1.00 0.00 N ATOM 409 CA LEU A 29 -7.395 -1.565 1.574 1.00 0.00 C ATOM 410 C LEU A 29 -6.619 -0.320 1.985 1.00 0.00 C ATOM 411 O LEU A 29 -7.198 0.728 2.267 1.00 0.00 O ATOM 412 CB LEU A 29 -7.438 -2.550 2.737 1.00 0.00 C ATOM 413 CG LEU A 29 -8.381 -3.734 2.547 1.00 0.00 C ATOM 414 CD1 LEU A 29 -8.187 -4.749 3.659 1.00 0.00 C ATOM 415 CD2 LEU A 29 -9.822 -3.255 2.497 1.00 0.00 C ATOM 0 H LEU A 29 -6.533 -3.166 0.522 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.414 -1.277 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.431 -2.931 2.908 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.732 -2.012 3.638 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.148 -4.220 1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.867 -5.588 3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.158 -5.109 3.647 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.396 -4.280 4.620 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.485 -4.109 2.361 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.070 -2.748 3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -9.947 -2.563 1.664 1.00 0.00 H new ATOM 427 N HIS A 30 -5.300 -0.426 1.935 1.00 0.00 N ATOM 428 CA HIS A 30 -4.437 0.700 2.231 1.00 0.00 C ATOM 429 C HIS A 30 -4.432 1.692 1.071 1.00 0.00 C ATOM 430 O HIS A 30 -4.354 2.904 1.275 1.00 0.00 O ATOM 431 CB HIS A 30 -3.004 0.217 2.516 1.00 0.00 C ATOM 432 CG HIS A 30 -1.958 1.271 2.299 1.00 0.00 C ATOM 433 ND1 HIS A 30 -1.820 2.375 3.101 1.00 0.00 N ATOM 434 CD2 HIS A 30 -1.023 1.398 1.319 1.00 0.00 C ATOM 435 CE1 HIS A 30 -0.836 3.129 2.598 1.00 0.00 C ATOM 436 NE2 HIS A 30 -0.315 2.583 1.513 1.00 0.00 N ATOM 0 H HIS A 30 -4.806 -1.284 1.691 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.823 1.202 3.118 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.946 -0.133 3.547 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -2.784 -0.638 1.876 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -2.370 2.584 3.934 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.856 0.693 0.518 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.509 4.066 3.025 1.00 0.00 H new ATOM 444 N ARG A 31 -4.391 1.166 -0.145 1.00 0.00 N ATOM 445 CA ARG A 31 -4.214 2.004 -1.318 1.00 0.00 C ATOM 446 C ARG A 31 -5.482 2.774 -1.655 1.00 0.00 C ATOM 447 O ARG A 31 -5.458 3.695 -2.468 1.00 0.00 O ATOM 448 CB ARG A 31 -3.774 1.178 -2.521 1.00 0.00 C ATOM 449 CG ARG A 31 -2.359 0.644 -2.394 1.00 0.00 C ATOM 450 CD ARG A 31 -1.794 0.183 -3.728 1.00 0.00 C ATOM 451 NE ARG A 31 -1.703 1.269 -4.699 1.00 0.00 N ATOM 452 CZ ARG A 31 -2.203 1.212 -5.933 1.00 0.00 C ATOM 453 NH1 ARG A 31 -2.894 0.150 -6.329 1.00 0.00 N ATOM 454 NH2 ARG A 31 -2.025 2.232 -6.760 1.00 0.00 N ATOM 0 H ARG A 31 -4.477 0.169 -0.343 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.431 2.724 -1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.461 0.342 -2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.845 1.791 -3.420 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.716 1.420 -1.978 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.349 -0.189 -1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.804 -0.245 -3.572 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.424 -0.610 -4.132 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.227 2.125 -4.415 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.045 -0.629 -5.687 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.274 0.113 -7.275 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.508 3.055 -6.451 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.405 2.194 -7.706 1.00 0.00 H new ATOM 468 N LYS A 32 -6.569 2.443 -0.978 1.00 0.00 N ATOM 469 CA LYS A 32 -7.821 3.160 -1.150 1.00 0.00 C ATOM 470 C LYS A 32 -7.637 4.614 -0.746 1.00 0.00 C ATOM 471 O LYS A 32 -8.218 5.520 -1.341 1.00 0.00 O ATOM 472 CB LYS A 32 -8.923 2.516 -0.311 1.00 0.00 C ATOM 473 CG LYS A 32 -10.006 1.854 -1.143 1.00 0.00 C ATOM 474 CD LYS A 32 -9.420 0.836 -2.107 1.00 0.00 C ATOM 475 CE LYS A 32 -10.246 -0.437 -2.137 1.00 0.00 C ATOM 476 NZ LYS A 32 -10.096 -1.165 -3.423 1.00 0.00 N ATOM 0 H LYS A 32 -6.609 1.680 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.115 3.114 -2.199 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.478 1.773 0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.377 3.277 0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.723 1.363 -0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.553 2.613 -1.702 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.373 1.265 -3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.397 0.601 -1.813 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.943 -1.086 -1.315 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.296 -0.192 -1.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.198 -2.187 -3.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.829 -0.847 -4.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.156 -0.971 -3.824 1.00 0.00 H new ATOM 490 N ARG A 33 -6.742 4.830 0.208 1.00 0.00 N ATOM 491 CA ARG A 33 -6.418 6.171 0.664 1.00 0.00 C ATOM 492 C ARG A 33 -5.602 6.925 -0.378 1.00 0.00 C ATOM 493 O ARG A 33 -5.537 8.152 -0.354 1.00 0.00 O ATOM 494 CB ARG A 33 -5.642 6.109 1.979 1.00 0.00 C ATOM 495 CG ARG A 33 -6.524 5.946 3.204 1.00 0.00 C ATOM 496 CD ARG A 33 -5.692 5.757 4.460 1.00 0.00 C ATOM 497 NE ARG A 33 -5.015 6.992 4.863 1.00 0.00 N ATOM 498 CZ ARG A 33 -4.729 7.303 6.127 1.00 0.00 C ATOM 499 NH1 ARG A 33 -5.053 6.471 7.108 1.00 0.00 N ATOM 500 NH2 ARG A 33 -4.106 8.439 6.410 1.00 0.00 N ATOM 0 H ARG A 33 -6.226 4.089 0.682 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.355 6.706 0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.939 5.277 1.936 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.053 7.020 2.086 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.161 6.823 3.316 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.183 5.088 3.069 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.334 5.415 5.272 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.950 4.977 4.289 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.747 7.653 4.134 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.522 5.591 6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.833 6.712 8.074 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.844 9.078 5.659 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.889 8.674 7.378 1.00 0.00 H new ATOM 514 N HIS A 34 -5.026 6.193 -1.319 1.00 0.00 N ATOM 515 CA HIS A 34 -4.229 6.804 -2.373 1.00 0.00 C ATOM 516 C HIS A 34 -5.124 7.312 -3.496 1.00 0.00 C ATOM 517 O HIS A 34 -4.683 8.054 -4.373 1.00 0.00 O ATOM 518 CB HIS A 34 -3.203 5.808 -2.914 1.00 0.00 C ATOM 519 CG HIS A 34 -2.025 5.613 -2.010 1.00 0.00 C ATOM 520 ND1 HIS A 34 -1.108 6.598 -1.727 1.00 0.00 N ATOM 521 CD2 HIS A 34 -1.633 4.523 -1.301 1.00 0.00 C ATOM 522 CE1 HIS A 34 -0.210 6.089 -0.873 1.00 0.00 C ATOM 523 NE2 HIS A 34 -0.481 4.831 -0.581 1.00 0.00 N ATOM 0 H HIS A 34 -5.095 5.177 -1.375 1.00 0.00 H new ATOM 0 HA HIS A 34 -3.694 7.654 -1.950 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -3.691 4.847 -3.074 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -2.851 6.153 -3.886 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -1.111 7.547 -2.101 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.136 3.567 -1.296 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.630 6.639 -0.474 1.00 0.00 H new ATOM 531 N MET A 35 -6.400 6.959 -3.420 1.00 0.00 N ATOM 532 CA MET A 35 -7.384 7.432 -4.384 1.00 0.00 C ATOM 533 C MET A 35 -8.141 8.622 -3.812 1.00 0.00 C ATOM 534 O MET A 35 -8.903 9.289 -4.512 1.00 0.00 O ATOM 535 CB MET A 35 -8.368 6.317 -4.745 1.00 0.00 C ATOM 536 CG MET A 35 -7.703 4.981 -5.028 1.00 0.00 C ATOM 537 SD MET A 35 -8.676 3.579 -4.446 1.00 0.00 S ATOM 538 CE MET A 35 -10.003 3.563 -5.651 1.00 0.00 C ATOM 0 H MET A 35 -6.779 6.345 -2.699 1.00 0.00 H new ATOM 0 HA MET A 35 -6.859 7.738 -5.289 1.00 0.00 H new ATOM 0 HB2 MET A 35 -9.078 6.193 -3.927 1.00 0.00 H new ATOM 0 HB3 MET A 35 -8.941 6.620 -5.621 1.00 0.00 H new ATOM 0 HG2 MET A 35 -7.538 4.883 -6.101 1.00 0.00 H new ATOM 0 HG3 MET A 35 -6.723 4.960 -4.552 1.00 0.00 H new ATOM 0 HE1 MET A 35 -10.690 2.748 -5.425 1.00 0.00 H new ATOM 0 HE2 MET A 35 -10.540 4.511 -5.614 1.00 0.00 H new ATOM 0 HE3 MET A 35 -9.587 3.420 -6.648 1.00 0.00 H new ATOM 548 N LEU A 36 -7.917 8.877 -2.530 1.00 0.00 N ATOM 549 CA LEU A 36 -8.553 9.989 -1.841 1.00 0.00 C ATOM 550 C LEU A 36 -7.546 10.666 -0.919 1.00 0.00 C ATOM 551 O LEU A 36 -7.685 10.632 0.307 1.00 0.00 O ATOM 552 CB LEU A 36 -9.768 9.508 -1.033 1.00 0.00 C ATOM 553 CG LEU A 36 -10.612 8.420 -1.704 1.00 0.00 C ATOM 554 CD1 LEU A 36 -10.850 7.263 -0.748 1.00 0.00 C ATOM 555 CD2 LEU A 36 -11.933 8.990 -2.194 1.00 0.00 C ATOM 0 H LEU A 36 -7.294 8.323 -1.943 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.901 10.706 -2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.418 9.132 -0.072 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.408 10.365 -0.826 1.00 0.00 H new ATOM 0 HG LEU A 36 -10.062 8.045 -2.567 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -11.451 6.500 -1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.893 6.834 -0.450 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.377 7.624 0.136 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -12.517 8.200 -2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -12.490 9.396 -1.349 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.741 9.783 -2.917 1.00 0.00 H new ATOM 567 N VAL A 37 -6.497 11.218 -1.512 1.00 0.00 N ATOM 568 CA VAL A 37 -5.434 11.853 -0.745 1.00 0.00 C ATOM 569 C VAL A 37 -5.792 13.297 -0.419 1.00 0.00 C ATOM 570 O VAL A 37 -6.877 13.754 -0.842 1.00 0.00 O ATOM 571 CB VAL A 37 -4.085 11.824 -1.496 1.00 0.00 C ATOM 572 CG1 VAL A 37 -3.542 10.407 -1.568 1.00 0.00 C ATOM 573 CG2 VAL A 37 -4.222 12.418 -2.890 1.00 0.00 C ATOM 574 OXT VAL A 37 -4.992 13.973 0.262 1.00 0.00 O ATOM 0 H VAL A 37 -6.359 11.239 -2.522 1.00 0.00 H new ATOM 0 HA VAL A 37 -5.329 11.283 0.178 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.376 12.436 -0.938 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.591 10.408 -2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -3.392 10.023 -0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -4.253 9.771 -2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.257 12.385 -3.396 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -4.951 11.843 -3.461 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.556 13.453 -2.813 1.00 0.00 H new TER 584 VAL A 37 HETATM 585 ZN ZN A 38 0.804 3.578 0.215 1.00 0.00 ZN