USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 305 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 Set 1.1: A 9 LYS NZ :NH3+ -131:sc= 1.05 (180deg=0) USER MOD Set 1.2: A 12 GLN : amide:sc= 1.54 K(o=2.6,f=-8.9!) USER MOD Single : A 1 CYS N :NH3+ 169:sc= 0 (180deg=-0.124) USER MOD Single : A 14 MET CE :methyl 156:sc= -0.0917 (180deg=-0.561) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 159:sc= -0.496 (180deg=-1.64!) USER MOD Single : A 24 GLN : amide:sc= -7.95! C(o=-8!,f=-21!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -14.223 -0.463 -2.729 1.00 0.00 N ATOM 2 CA CYS A 1 -13.570 0.710 -2.092 1.00 0.00 C ATOM 3 C CYS A 1 -12.995 0.345 -0.722 1.00 0.00 C ATOM 4 O CYS A 1 -12.976 1.170 0.191 1.00 0.00 O ATOM 5 CB CYS A 1 -14.607 1.835 -1.959 1.00 0.00 C ATOM 6 SG CYS A 1 -14.382 3.210 -3.142 1.00 0.00 S ATOM 0 H1 CYS A 1 -14.762 -0.150 -3.562 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.497 -1.147 -3.023 1.00 0.00 H new ATOM 0 H3 CYS A 1 -14.868 -0.914 -2.048 1.00 0.00 H new ATOM 0 HA CYS A 1 -12.739 1.042 -2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -15.603 1.413 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -14.566 2.233 -0.945 1.00 0.00 H new ATOM 13 N TRP A 2 -12.526 -0.896 -0.581 1.00 0.00 N ATOM 14 CA TRP A 2 -11.953 -1.352 0.686 1.00 0.00 C ATOM 15 C TRP A 2 -10.900 -2.449 0.485 1.00 0.00 C ATOM 16 O TRP A 2 -10.467 -3.079 1.450 1.00 0.00 O ATOM 17 CB TRP A 2 -13.050 -1.856 1.632 1.00 0.00 C ATOM 18 CG TRP A 2 -14.243 -2.434 0.930 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.278 -3.562 0.162 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.575 -1.910 0.937 1.00 0.00 C ATOM 21 NE1 TRP A 2 -15.551 -3.771 -0.311 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.365 -2.770 0.150 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.177 -0.797 1.530 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -17.725 -2.551 -0.056 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -17.526 -0.581 1.325 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.287 -1.455 0.538 1.00 0.00 C ATOM 0 H TRP A 2 -12.531 -1.598 -1.321 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.458 -0.490 1.133 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.627 -2.614 2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.378 -1.031 2.264 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.429 -4.197 -0.044 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.842 -4.545 -0.908 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.598 -0.118 2.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.314 -3.222 -0.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.002 0.276 1.779 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.340 -1.259 0.397 1.00 0.00 H new ATOM 37 N LEU A 3 -10.479 -2.665 -0.759 1.00 0.00 N ATOM 38 CA LEU A 3 -9.463 -3.678 -1.058 1.00 0.00 C ATOM 39 C LEU A 3 -8.058 -3.071 -1.003 1.00 0.00 C ATOM 40 O LEU A 3 -7.062 -3.752 -1.252 1.00 0.00 O ATOM 41 CB LEU A 3 -9.702 -4.315 -2.436 1.00 0.00 C ATOM 42 CG LEU A 3 -11.015 -3.939 -3.133 1.00 0.00 C ATOM 43 CD1 LEU A 3 -11.095 -4.586 -4.507 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.207 -4.344 -2.279 1.00 0.00 C ATOM 0 H LEU A 3 -10.822 -2.157 -1.574 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.542 -4.456 -0.299 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.875 -4.039 -3.090 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.671 -5.399 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.038 -2.857 -3.263 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.034 -4.308 -4.986 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -10.260 -4.245 -5.119 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.049 -5.670 -4.402 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.130 -4.069 -2.789 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.189 -5.422 -2.117 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.157 -3.831 -1.318 1.00 0.00 H new ATOM 56 N CYS A 4 -7.994 -1.779 -0.697 1.00 0.00 N ATOM 57 CA CYS A 4 -6.730 -1.051 -0.628 1.00 0.00 C ATOM 58 C CYS A 4 -5.679 -1.772 0.209 1.00 0.00 C ATOM 59 O CYS A 4 -4.713 -2.314 -0.326 1.00 0.00 O ATOM 60 CB CYS A 4 -6.973 0.345 -0.058 1.00 0.00 C ATOM 61 SG CYS A 4 -6.566 1.685 -1.216 1.00 0.00 S ATOM 0 H CYS A 4 -8.814 -1.208 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.341 -0.984 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.020 0.433 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.380 0.467 0.848 1.00 0.00 H new ATOM 66 N ARG A 5 -5.861 -1.749 1.527 1.00 0.00 N ATOM 67 CA ARG A 5 -4.920 -2.376 2.462 1.00 0.00 C ATOM 68 C ARG A 5 -4.363 -3.705 1.938 1.00 0.00 C ATOM 69 O ARG A 5 -3.259 -4.101 2.304 1.00 0.00 O ATOM 70 CB ARG A 5 -5.575 -2.594 3.834 1.00 0.00 C ATOM 71 CG ARG A 5 -7.089 -2.756 3.792 1.00 0.00 C ATOM 72 CD ARG A 5 -7.512 -3.839 2.814 1.00 0.00 C ATOM 73 NE ARG A 5 -8.787 -4.442 3.193 1.00 0.00 N ATOM 74 CZ ARG A 5 -9.384 -5.412 2.502 1.00 0.00 C ATOM 75 NH1 ARG A 5 -8.828 -5.887 1.395 1.00 0.00 N ATOM 76 NH2 ARG A 5 -10.541 -5.906 2.921 1.00 0.00 N ATOM 0 H ARG A 5 -6.658 -1.300 1.978 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.083 -1.685 2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.140 -3.481 4.293 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.330 -1.749 4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.456 -3.002 4.788 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.548 -1.809 3.508 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.594 -3.414 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.743 -4.611 2.771 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.248 -4.100 4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.938 -5.509 1.069 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.290 -6.630 0.870 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.972 -5.543 3.771 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.000 -6.649 2.393 1.00 0.00 H new ATOM 90 N ALA A 6 -5.128 -4.395 1.095 1.00 0.00 N ATOM 91 CA ALA A 6 -4.692 -5.680 0.548 1.00 0.00 C ATOM 92 C ALA A 6 -3.730 -5.516 -0.629 1.00 0.00 C ATOM 93 O ALA A 6 -2.840 -6.342 -0.827 1.00 0.00 O ATOM 94 CB ALA A 6 -5.895 -6.507 0.123 1.00 0.00 C ATOM 0 H ALA A 6 -6.048 -4.089 0.777 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.152 -6.198 1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.556 -7.461 -0.282 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.536 -6.687 0.986 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.456 -5.967 -0.640 1.00 0.00 H new ATOM 100 N LEU A 7 -3.918 -4.461 -1.417 1.00 0.00 N ATOM 101 CA LEU A 7 -3.070 -4.215 -2.582 1.00 0.00 C ATOM 102 C LEU A 7 -1.807 -3.447 -2.203 1.00 0.00 C ATOM 103 O LEU A 7 -0.745 -3.658 -2.786 1.00 0.00 O ATOM 104 CB LEU A 7 -3.852 -3.435 -3.648 1.00 0.00 C ATOM 105 CG LEU A 7 -3.002 -2.746 -4.724 1.00 0.00 C ATOM 106 CD1 LEU A 7 -3.797 -2.589 -6.011 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.508 -1.390 -4.231 1.00 0.00 C ATOM 0 H LEU A 7 -4.648 -3.764 -1.272 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.770 -5.182 -2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.543 -4.120 -4.140 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.456 -2.678 -3.148 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.134 -3.373 -4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.179 -2.099 -6.763 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.099 -3.571 -6.374 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.684 -1.984 -5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.907 -0.917 -5.008 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.362 -0.755 -3.996 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.901 -1.527 -3.336 1.00 0.00 H new ATOM 119 N ILE A 8 -1.934 -2.549 -1.239 1.00 0.00 N ATOM 120 CA ILE A 8 -0.808 -1.740 -0.802 1.00 0.00 C ATOM 121 C ILE A 8 0.093 -2.510 0.134 1.00 0.00 C ATOM 122 O ILE A 8 1.306 -2.324 0.136 1.00 0.00 O ATOM 123 CB ILE A 8 -1.277 -0.444 -0.122 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.082 -0.765 1.141 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.111 0.374 -1.097 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.237 -0.835 2.395 1.00 0.00 C ATOM 0 H ILE A 8 -2.806 -2.362 -0.744 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.241 -1.478 -1.696 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.405 0.141 0.171 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.853 -0.006 1.274 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.594 -1.718 1.004 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.442 1.292 -0.612 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.509 0.622 -1.971 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.980 -0.206 -1.408 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.873 -1.066 3.250 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.483 -1.614 2.283 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.746 0.125 2.557 1.00 0.00 H new ATOM 138 N LYS A 9 -0.502 -3.387 0.913 1.00 0.00 N ATOM 139 CA LYS A 9 0.261 -4.201 1.836 1.00 0.00 C ATOM 140 C LYS A 9 0.908 -5.341 1.094 1.00 0.00 C ATOM 141 O LYS A 9 2.051 -5.707 1.351 1.00 0.00 O ATOM 142 CB LYS A 9 -0.629 -4.757 2.920 1.00 0.00 C ATOM 143 CG LYS A 9 0.064 -5.779 3.807 1.00 0.00 C ATOM 144 CD LYS A 9 1.249 -5.178 4.549 1.00 0.00 C ATOM 145 CE LYS A 9 0.920 -3.811 5.135 1.00 0.00 C ATOM 146 NZ LYS A 9 1.751 -3.506 6.333 1.00 0.00 N ATOM 0 H LYS A 9 -1.508 -3.555 0.927 1.00 0.00 H new ATOM 0 HA LYS A 9 1.026 -3.574 2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.991 -3.936 3.539 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.503 -5.219 2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.650 -6.178 4.527 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.404 -6.617 3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.555 -5.852 5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.095 -5.087 3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.079 -3.043 4.378 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.135 -3.777 5.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.138 -3.176 7.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.255 -4.365 6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.441 -2.765 6.097 1.00 0.00 H new ATOM 160 N ARG A 10 0.165 -5.881 0.151 1.00 0.00 N ATOM 161 CA ARG A 10 0.656 -6.960 -0.663 1.00 0.00 C ATOM 162 C ARG A 10 1.877 -6.458 -1.411 1.00 0.00 C ATOM 163 O ARG A 10 2.836 -7.192 -1.663 1.00 0.00 O ATOM 164 CB ARG A 10 -0.449 -7.412 -1.631 1.00 0.00 C ATOM 165 CG ARG A 10 0.038 -8.186 -2.844 1.00 0.00 C ATOM 166 CD ARG A 10 0.362 -9.627 -2.487 1.00 0.00 C ATOM 167 NE ARG A 10 1.594 -9.731 -1.707 1.00 0.00 N ATOM 168 CZ ARG A 10 2.765 -10.129 -2.205 1.00 0.00 C ATOM 169 NH1 ARG A 10 2.881 -10.454 -3.488 1.00 0.00 N ATOM 170 NH2 ARG A 10 3.829 -10.196 -1.413 1.00 0.00 N ATOM 0 H ARG A 10 -0.786 -5.584 -0.067 1.00 0.00 H new ATOM 0 HA ARG A 10 0.935 -7.820 -0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.159 -8.032 -1.084 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.993 -6.532 -1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.725 -8.165 -3.622 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.925 -7.703 -3.254 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.464 -10.055 -1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.460 -10.214 -3.400 1.00 0.00 H new ATOM 0 HE ARG A 10 1.555 -9.483 -0.718 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.069 -10.400 -4.103 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.782 -10.757 -3.858 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.748 -9.944 -0.428 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.727 -10.500 -1.790 1.00 0.00 H new ATOM 184 N ILE A 11 1.828 -5.172 -1.731 1.00 0.00 N ATOM 185 CA ILE A 11 2.911 -4.521 -2.429 1.00 0.00 C ATOM 186 C ILE A 11 3.956 -4.007 -1.455 1.00 0.00 C ATOM 187 O ILE A 11 5.155 -4.069 -1.733 1.00 0.00 O ATOM 188 CB ILE A 11 2.403 -3.341 -3.287 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.540 -3.662 -4.775 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.152 -2.057 -2.943 1.00 0.00 C ATOM 191 CD1 ILE A 11 1.818 -2.680 -5.672 1.00 0.00 C ATOM 0 H ILE A 11 1.041 -4.561 -1.513 1.00 0.00 H new ATOM 0 HA ILE A 11 3.360 -5.269 -3.083 1.00 0.00 H new ATOM 0 HB ILE A 11 1.347 -3.187 -3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.597 -3.675 -5.040 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.153 -4.664 -4.960 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.777 -1.240 -3.560 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.998 -1.817 -1.891 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.217 -2.195 -3.132 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.958 -2.968 -6.714 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.754 -2.684 -5.434 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.221 -1.680 -5.515 1.00 0.00 H new ATOM 203 N GLN A 12 3.505 -3.485 -0.315 1.00 0.00 N ATOM 204 CA GLN A 12 4.442 -2.957 0.660 1.00 0.00 C ATOM 205 C GLN A 12 5.101 -4.092 1.421 1.00 0.00 C ATOM 206 O GLN A 12 6.104 -3.895 2.104 1.00 0.00 O ATOM 207 CB GLN A 12 3.759 -1.968 1.613 1.00 0.00 C ATOM 208 CG GLN A 12 3.108 -2.611 2.825 1.00 0.00 C ATOM 209 CD GLN A 12 3.814 -2.257 4.121 1.00 0.00 C ATOM 210 OE1 GLN A 12 3.190 -1.788 5.073 1.00 0.00 O ATOM 211 NE2 GLN A 12 5.125 -2.477 4.161 1.00 0.00 N ATOM 0 H GLN A 12 2.521 -3.419 -0.053 1.00 0.00 H new ATOM 0 HA GLN A 12 5.217 -2.406 0.127 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.498 -1.243 1.955 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.001 -1.414 1.060 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.067 -2.295 2.884 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.106 -3.694 2.700 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.602 -2.867 3.348 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.654 -2.255 5.005 1.00 0.00 H new ATOM 220 N ALA A 13 4.540 -5.287 1.286 1.00 0.00 N ATOM 221 CA ALA A 13 5.088 -6.449 1.946 1.00 0.00 C ATOM 222 C ALA A 13 6.146 -7.083 1.064 1.00 0.00 C ATOM 223 O ALA A 13 7.186 -7.539 1.540 1.00 0.00 O ATOM 224 CB ALA A 13 3.992 -7.446 2.287 1.00 0.00 C ATOM 0 H ALA A 13 3.708 -5.470 0.725 1.00 0.00 H new ATOM 0 HA ALA A 13 5.551 -6.139 2.883 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.430 -8.312 2.783 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.266 -6.976 2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.493 -7.766 1.372 1.00 0.00 H new ATOM 230 N MET A 14 5.870 -7.084 -0.231 1.00 0.00 N ATOM 231 CA MET A 14 6.791 -7.636 -1.212 1.00 0.00 C ATOM 232 C MET A 14 8.136 -6.922 -1.155 1.00 0.00 C ATOM 233 O MET A 14 9.188 -7.536 -1.338 1.00 0.00 O ATOM 234 CB MET A 14 6.203 -7.492 -2.611 1.00 0.00 C ATOM 235 CG MET A 14 6.461 -8.693 -3.492 1.00 0.00 C ATOM 236 SD MET A 14 8.215 -9.092 -3.632 1.00 0.00 S ATOM 237 CE MET A 14 8.315 -10.583 -2.640 1.00 0.00 C ATOM 0 H MET A 14 5.010 -6.706 -0.629 1.00 0.00 H new ATOM 0 HA MET A 14 6.944 -8.690 -0.982 1.00 0.00 H new ATOM 0 HB2 MET A 14 5.128 -7.332 -2.531 1.00 0.00 H new ATOM 0 HB3 MET A 14 6.623 -6.605 -3.085 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.928 -9.554 -3.090 1.00 0.00 H new ATOM 0 HG3 MET A 14 6.056 -8.503 -4.486 1.00 0.00 H new ATOM 0 HE1 MET A 14 9.176 -11.173 -2.955 1.00 0.00 H new ATOM 0 HE2 MET A 14 8.425 -10.314 -1.589 1.00 0.00 H new ATOM 0 HE3 MET A 14 7.406 -11.169 -2.772 1.00 0.00 H new ATOM 247 N ILE A 15 8.084 -5.615 -0.916 1.00 0.00 N ATOM 248 CA ILE A 15 9.289 -4.782 -0.846 1.00 0.00 C ATOM 249 C ILE A 15 10.433 -5.489 -0.110 1.00 0.00 C ATOM 250 O ILE A 15 10.224 -6.078 0.950 1.00 0.00 O ATOM 251 CB ILE A 15 9.005 -3.433 -0.147 1.00 0.00 C ATOM 252 CG1 ILE A 15 8.855 -3.633 1.369 1.00 0.00 C ATOM 253 CG2 ILE A 15 7.760 -2.777 -0.734 1.00 0.00 C ATOM 254 CD1 ILE A 15 8.392 -2.396 2.110 1.00 0.00 C ATOM 0 H ILE A 15 7.215 -5.103 -0.766 1.00 0.00 H new ATOM 0 HA ILE A 15 9.591 -4.600 -1.877 1.00 0.00 H new ATOM 0 HB ILE A 15 9.852 -2.769 -0.320 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.145 -4.440 1.550 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.813 -3.953 1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.576 -1.829 -0.229 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.911 -2.598 -1.799 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.902 -3.435 -0.594 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.311 -2.618 3.174 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.113 -1.592 1.961 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.419 -2.086 1.729 1.00 0.00 H new ATOM 266 N PRO A 16 11.664 -5.437 -0.659 1.00 0.00 N ATOM 267 CA PRO A 16 12.825 -6.077 -0.033 1.00 0.00 C ATOM 268 C PRO A 16 13.280 -5.355 1.236 1.00 0.00 C ATOM 269 O PRO A 16 13.109 -5.865 2.343 1.00 0.00 O ATOM 270 CB PRO A 16 13.908 -6.007 -1.113 1.00 0.00 C ATOM 271 CG PRO A 16 13.513 -4.878 -2.005 1.00 0.00 C ATOM 272 CD PRO A 16 12.012 -4.759 -1.922 1.00 0.00 C ATOM 0 HA PRO A 16 12.598 -7.093 0.289 1.00 0.00 H new ATOM 0 HB2 PRO A 16 14.890 -5.834 -0.673 1.00 0.00 H new ATOM 0 HB3 PRO A 16 13.969 -6.943 -1.669 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.992 -3.951 -1.690 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.829 -5.067 -3.031 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.695 -3.716 -1.914 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.527 -5.233 -2.775 1.00 0.00 H new ATOM 280 N LYS A 17 13.859 -4.167 1.073 1.00 0.00 N ATOM 281 CA LYS A 17 14.336 -3.385 2.210 1.00 0.00 C ATOM 282 C LYS A 17 14.141 -1.889 1.962 1.00 0.00 C ATOM 283 O LYS A 17 15.077 -1.100 2.095 1.00 0.00 O ATOM 284 CB LYS A 17 15.814 -3.683 2.476 1.00 0.00 C ATOM 285 CG LYS A 17 16.155 -3.809 3.952 1.00 0.00 C ATOM 286 CD LYS A 17 17.514 -4.460 4.156 1.00 0.00 C ATOM 287 CE LYS A 17 18.199 -3.938 5.408 1.00 0.00 C ATOM 288 NZ LYS A 17 19.153 -4.932 5.972 1.00 0.00 N ATOM 0 H LYS A 17 14.009 -3.726 0.166 1.00 0.00 H new ATOM 0 HA LYS A 17 13.752 -3.668 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 17 16.086 -4.609 1.969 1.00 0.00 H new ATOM 0 HB3 LYS A 17 16.420 -2.890 2.038 1.00 0.00 H new ATOM 0 HG2 LYS A 17 16.151 -2.821 4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.389 -4.399 4.455 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.394 -5.541 4.230 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.145 -4.268 3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.731 -3.016 5.174 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.447 -3.690 6.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.600 -4.539 6.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.641 -5.803 6.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.885 -5.149 5.266 1.00 0.00 H new ATOM 302 N GLY A 18 12.920 -1.508 1.600 1.00 0.00 N ATOM 303 CA GLY A 18 12.628 -0.109 1.339 1.00 0.00 C ATOM 304 C GLY A 18 11.990 0.584 2.528 1.00 0.00 C ATOM 305 O GLY A 18 11.561 -0.069 3.479 1.00 0.00 O ATOM 0 H GLY A 18 12.129 -2.141 1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.550 0.408 1.074 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.962 -0.035 0.479 1.00 0.00 H new ATOM 309 N GLY A 19 11.928 1.912 2.474 1.00 0.00 N ATOM 310 CA GLY A 19 11.337 2.672 3.561 1.00 0.00 C ATOM 311 C GLY A 19 11.303 4.162 3.279 1.00 0.00 C ATOM 312 O GLY A 19 12.290 4.865 3.501 1.00 0.00 O ATOM 0 H GLY A 19 12.276 2.474 1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.322 2.316 3.739 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.903 2.492 4.475 1.00 0.00 H new ATOM 316 N ARG A 20 10.164 4.644 2.791 1.00 0.00 N ATOM 317 CA ARG A 20 10.003 6.060 2.477 1.00 0.00 C ATOM 318 C ARG A 20 8.524 6.441 2.435 1.00 0.00 C ATOM 319 O ARG A 20 8.001 7.053 3.367 1.00 0.00 O ATOM 320 CB ARG A 20 10.665 6.386 1.136 1.00 0.00 C ATOM 321 CG ARG A 20 12.181 6.274 1.157 1.00 0.00 C ATOM 322 CD ARG A 20 12.798 6.768 -0.143 1.00 0.00 C ATOM 323 NE ARG A 20 14.228 7.033 -0.005 1.00 0.00 N ATOM 324 CZ ARG A 20 15.074 7.098 -1.031 1.00 0.00 C ATOM 325 NH1 ARG A 20 14.636 6.926 -2.273 1.00 0.00 N ATOM 326 NH2 ARG A 20 16.361 7.340 -0.817 1.00 0.00 N ATOM 0 H ARG A 20 9.339 4.075 2.604 1.00 0.00 H new ATOM 0 HA ARG A 20 10.488 6.640 3.262 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.271 5.714 0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.389 7.399 0.842 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.577 6.853 1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.467 5.236 1.325 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.641 6.024 -0.924 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.290 7.678 -0.462 1.00 0.00 H new ATOM 0 HE ARG A 20 14.601 7.177 0.934 1.00 0.00 H new ATOM 0 HH11 ARG A 20 13.647 6.743 -2.444 1.00 0.00 H new ATOM 0 HH12 ARG A 20 15.288 6.977 -3.055 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.703 7.476 0.134 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.008 7.390 -1.604 1.00 0.00 H new ATOM 340 N MET A 21 7.856 6.069 1.348 1.00 0.00 N ATOM 341 CA MET A 21 6.437 6.363 1.175 1.00 0.00 C ATOM 342 C MET A 21 5.777 5.300 0.315 1.00 0.00 C ATOM 343 O MET A 21 6.449 4.439 -0.251 1.00 0.00 O ATOM 344 CB MET A 21 6.241 7.737 0.515 1.00 0.00 C ATOM 345 CG MET A 21 5.400 7.698 -0.765 1.00 0.00 C ATOM 346 SD MET A 21 5.412 9.264 -1.663 1.00 0.00 S ATOM 347 CE MET A 21 7.156 9.672 -1.630 1.00 0.00 C ATOM 0 H MET A 21 8.277 5.561 0.570 1.00 0.00 H new ATOM 0 HA MET A 21 5.975 6.371 2.162 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.765 8.408 1.230 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.218 8.160 0.283 1.00 0.00 H new ATOM 0 HG2 MET A 21 5.776 6.909 -1.416 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.372 7.439 -0.510 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.380 10.378 -2.430 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.406 10.121 -0.669 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.744 8.765 -1.771 1.00 0.00 H new ATOM 357 N LEU A 22 4.460 5.389 0.193 1.00 0.00 N ATOM 358 CA LEU A 22 3.726 4.458 -0.629 1.00 0.00 C ATOM 359 C LEU A 22 2.425 5.065 -1.156 1.00 0.00 C ATOM 360 O LEU A 22 2.171 6.258 -0.985 1.00 0.00 O ATOM 361 CB LEU A 22 3.434 3.181 0.135 1.00 0.00 C ATOM 362 CG LEU A 22 4.372 2.850 1.300 1.00 0.00 C ATOM 363 CD1 LEU A 22 4.105 3.772 2.480 1.00 0.00 C ATOM 364 CD2 LEU A 22 4.209 1.394 1.711 1.00 0.00 C ATOM 0 H LEU A 22 3.887 6.096 0.654 1.00 0.00 H new ATOM 0 HA LEU A 22 4.355 4.222 -1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.417 3.241 0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.458 2.349 -0.569 1.00 0.00 H new ATOM 0 HG LEU A 22 5.400 3.005 0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.781 3.522 3.298 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.269 4.806 2.178 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.074 3.650 2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.881 1.172 2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.179 1.217 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.449 0.748 0.866 1.00 0.00 H new ATOM 376 N PRO A 23 1.586 4.242 -1.812 1.00 0.00 N ATOM 377 CA PRO A 23 0.327 4.671 -2.371 1.00 0.00 C ATOM 378 C PRO A 23 -0.801 4.519 -1.383 1.00 0.00 C ATOM 379 O PRO A 23 -1.773 5.251 -1.436 1.00 0.00 O ATOM 380 CB PRO A 23 0.140 3.721 -3.547 1.00 0.00 C ATOM 381 CG PRO A 23 0.842 2.465 -3.160 1.00 0.00 C ATOM 382 CD PRO A 23 1.806 2.816 -2.058 1.00 0.00 C ATOM 0 HA PRO A 23 0.326 5.725 -2.650 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.917 3.537 -3.738 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.561 4.140 -4.461 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.128 1.714 -2.822 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.371 2.041 -4.014 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.615 2.226 -1.162 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.836 2.620 -2.356 1.00 0.00 H new ATOM 390 N GLN A 24 -0.648 3.569 -0.470 1.00 0.00 N ATOM 391 CA GLN A 24 -1.645 3.305 0.558 1.00 0.00 C ATOM 392 C GLN A 24 -2.184 4.594 1.149 1.00 0.00 C ATOM 393 O GLN A 24 -3.281 4.621 1.703 1.00 0.00 O ATOM 394 CB GLN A 24 -1.056 2.406 1.658 1.00 0.00 C ATOM 395 CG GLN A 24 -0.538 3.155 2.882 1.00 0.00 C ATOM 396 CD GLN A 24 0.592 4.116 2.559 1.00 0.00 C ATOM 397 OE1 GLN A 24 0.801 4.485 1.405 1.00 0.00 O ATOM 398 NE2 GLN A 24 1.330 4.525 3.585 1.00 0.00 N ATOM 0 H GLN A 24 0.169 2.961 -0.421 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.479 2.782 0.091 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.821 1.698 1.978 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.239 1.822 1.233 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.360 3.709 3.336 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.193 2.434 3.623 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.122 4.194 4.527 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.105 5.170 3.431 1.00 0.00 H new ATOM 407 N LEU A 25 -1.415 5.662 1.031 1.00 0.00 N ATOM 408 CA LEU A 25 -1.857 6.944 1.571 1.00 0.00 C ATOM 409 C LEU A 25 -2.875 7.614 0.659 1.00 0.00 C ATOM 410 O LEU A 25 -3.917 8.097 1.113 1.00 0.00 O ATOM 411 CB LEU A 25 -0.666 7.868 1.832 1.00 0.00 C ATOM 412 CG LEU A 25 0.254 8.103 0.631 1.00 0.00 C ATOM 413 CD1 LEU A 25 -0.032 9.455 -0.007 1.00 0.00 C ATOM 414 CD2 LEU A 25 1.714 8.010 1.051 1.00 0.00 C ATOM 0 H LEU A 25 -0.501 5.674 0.578 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.349 6.746 2.523 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.043 8.832 2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.074 7.450 2.646 1.00 0.00 H new ATOM 0 HG LEU A 25 0.058 7.326 -0.108 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.632 9.603 -0.859 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.068 9.486 -0.345 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.135 10.245 0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.353 8.180 0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.923 8.764 1.810 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.913 7.019 1.460 1.00 0.00 H new ATOM 426 N VAL A 26 -2.602 7.593 -0.630 1.00 0.00 N ATOM 427 CA VAL A 26 -3.527 8.162 -1.601 1.00 0.00 C ATOM 428 C VAL A 26 -4.603 7.140 -1.880 1.00 0.00 C ATOM 429 O VAL A 26 -5.758 7.464 -2.154 1.00 0.00 O ATOM 430 CB VAL A 26 -2.845 8.553 -2.930 1.00 0.00 C ATOM 431 CG1 VAL A 26 -2.572 10.048 -2.971 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.562 7.763 -3.155 1.00 0.00 C ATOM 0 H VAL A 26 -1.754 7.192 -1.032 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.937 9.078 -1.175 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.530 8.303 -3.740 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.091 10.304 -3.915 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.512 10.592 -2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.916 10.321 -2.144 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.110 8.065 -4.100 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.866 7.960 -2.340 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.791 6.698 -3.186 1.00 0.00 H new ATOM 442 N CYS A 27 -4.189 5.892 -1.772 1.00 0.00 N ATOM 443 CA CYS A 27 -5.049 4.761 -1.967 1.00 0.00 C ATOM 444 C CYS A 27 -6.123 4.750 -0.918 1.00 0.00 C ATOM 445 O CYS A 27 -7.298 4.525 -1.204 1.00 0.00 O ATOM 446 CB CYS A 27 -4.211 3.488 -1.872 1.00 0.00 C ATOM 447 SG CYS A 27 -4.734 2.285 -0.603 1.00 0.00 S ATOM 0 H CYS A 27 -3.228 5.641 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.522 4.818 -2.947 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.226 2.993 -2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.177 3.770 -1.674 1.00 0.00 H new ATOM 452 N ARG A 28 -5.701 4.973 0.310 1.00 0.00 N ATOM 453 CA ARG A 28 -6.623 4.966 1.411 1.00 0.00 C ATOM 454 C ARG A 28 -7.606 6.116 1.279 1.00 0.00 C ATOM 455 O ARG A 28 -8.772 6.003 1.659 1.00 0.00 O ATOM 456 CB ARG A 28 -5.878 5.052 2.745 1.00 0.00 C ATOM 457 CG ARG A 28 -5.434 3.702 3.293 1.00 0.00 C ATOM 458 CD ARG A 28 -4.845 3.837 4.690 1.00 0.00 C ATOM 459 NE ARG A 28 -3.549 3.172 4.807 1.00 0.00 N ATOM 460 CZ ARG A 28 -3.402 1.865 5.018 1.00 0.00 C ATOM 461 NH1 ARG A 28 -4.468 1.079 5.121 1.00 0.00 N ATOM 462 NH2 ARG A 28 -2.189 1.342 5.124 1.00 0.00 N ATOM 0 H ARG A 28 -4.731 5.160 0.563 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.176 4.027 1.390 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.002 5.688 2.620 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.522 5.537 3.479 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.284 3.021 3.319 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.693 3.262 2.625 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.733 4.893 4.935 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.537 3.412 5.417 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.708 3.742 4.722 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.404 1.476 5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.350 0.079 5.283 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.367 1.940 5.044 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.078 0.341 5.286 1.00 0.00 H new ATOM 476 N LEU A 29 -7.126 7.226 0.734 1.00 0.00 N ATOM 477 CA LEU A 29 -7.966 8.408 0.557 1.00 0.00 C ATOM 478 C LEU A 29 -8.926 8.258 -0.620 1.00 0.00 C ATOM 479 O LEU A 29 -10.029 8.804 -0.607 1.00 0.00 O ATOM 480 CB LEU A 29 -7.098 9.650 0.355 1.00 0.00 C ATOM 481 CG LEU A 29 -6.332 10.116 1.594 1.00 0.00 C ATOM 482 CD1 LEU A 29 -5.148 10.982 1.193 1.00 0.00 C ATOM 483 CD2 LEU A 29 -7.256 10.875 2.535 1.00 0.00 C ATOM 0 H LEU A 29 -6.166 7.335 0.408 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.561 8.518 1.463 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.381 9.448 -0.441 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.734 10.466 0.012 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.953 9.238 2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.614 11.305 2.087 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.476 10.407 0.557 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.505 11.856 0.648 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.696 11.200 3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.663 11.746 2.021 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.072 10.224 2.847 1.00 0.00 H new ATOM 495 N VAL A 30 -8.490 7.539 -1.641 1.00 0.00 N ATOM 496 CA VAL A 30 -9.300 7.343 -2.841 1.00 0.00 C ATOM 497 C VAL A 30 -10.175 6.107 -2.762 1.00 0.00 C ATOM 498 O VAL A 30 -11.356 6.153 -3.106 1.00 0.00 O ATOM 499 CB VAL A 30 -8.415 7.256 -4.099 1.00 0.00 C ATOM 500 CG1 VAL A 30 -9.266 7.247 -5.361 1.00 0.00 C ATOM 501 CG2 VAL A 30 -7.415 8.405 -4.128 1.00 0.00 C ATOM 0 H VAL A 30 -7.580 7.079 -1.667 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.952 8.214 -2.908 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.859 6.319 -4.062 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.619 7.185 -6.236 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.935 6.386 -5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.855 8.163 -5.409 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.798 8.328 -5.023 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.951 9.354 -4.137 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.779 8.356 -3.244 1.00 0.00 H new ATOM 511 N LEU A 31 -9.600 5.002 -2.332 1.00 0.00 N ATOM 512 CA LEU A 31 -10.357 3.763 -2.245 1.00 0.00 C ATOM 513 C LEU A 31 -11.340 3.790 -1.087 1.00 0.00 C ATOM 514 O LEU A 31 -12.366 3.114 -1.132 1.00 0.00 O ATOM 515 CB LEU A 31 -9.438 2.547 -2.160 1.00 0.00 C ATOM 516 CG LEU A 31 -9.955 1.308 -2.905 1.00 0.00 C ATOM 517 CD1 LEU A 31 -10.331 1.657 -4.339 1.00 0.00 C ATOM 518 CD2 LEU A 31 -8.918 0.199 -2.884 1.00 0.00 C ATOM 0 H LEU A 31 -8.625 4.933 -2.040 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.934 3.674 -3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.461 2.816 -2.562 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.291 2.290 -1.111 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.850 0.954 -2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.695 0.764 -4.847 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.113 2.416 -4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.455 2.041 -4.862 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.304 -0.670 -3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.005 0.546 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.700 -0.076 -1.852 1.00 0.00 H new ATOM 530 N ARG A 32 -11.069 4.600 -0.067 1.00 0.00 N ATOM 531 CA ARG A 32 -12.005 4.708 1.046 1.00 0.00 C ATOM 532 C ARG A 32 -13.331 5.181 0.482 1.00 0.00 C ATOM 533 O ARG A 32 -14.381 4.576 0.706 1.00 0.00 O ATOM 534 CB ARG A 32 -11.499 5.684 2.113 1.00 0.00 C ATOM 535 CG ARG A 32 -12.497 5.926 3.236 1.00 0.00 C ATOM 536 CD ARG A 32 -13.523 6.986 2.859 1.00 0.00 C ATOM 537 NE ARG A 32 -13.453 8.151 3.739 1.00 0.00 N ATOM 538 CZ ARG A 32 -14.471 8.984 3.954 1.00 0.00 C ATOM 539 NH1 ARG A 32 -15.640 8.789 3.354 1.00 0.00 N ATOM 540 NH2 ARG A 32 -14.321 10.015 4.775 1.00 0.00 N ATOM 0 H ARG A 32 -10.232 5.177 0.012 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.113 3.738 1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.573 5.297 2.538 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.259 6.636 1.639 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.008 4.994 3.476 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.965 6.238 4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.359 7.300 1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.523 6.556 2.906 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.572 8.338 4.217 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.764 7.997 2.723 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -16.414 9.431 3.524 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.427 10.170 5.241 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.100 10.653 4.940 1.00 0.00 H new ATOM 554 N CYS A 33 -13.234 6.246 -0.305 1.00 0.00 N ATOM 555 CA CYS A 33 -14.370 6.839 -1.001 1.00 0.00 C ATOM 556 C CYS A 33 -15.671 6.740 -0.198 1.00 0.00 C ATOM 557 O CYS A 33 -15.651 6.545 1.017 1.00 0.00 O ATOM 558 CB CYS A 33 -14.499 6.166 -2.378 1.00 0.00 C ATOM 559 SG CYS A 33 -15.581 4.689 -2.426 1.00 0.00 S ATOM 0 H CYS A 33 -12.353 6.728 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.189 7.907 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.880 6.899 -3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.504 5.879 -2.719 1.00 0.00 H new ATOM 564 N SER A 34 -16.801 6.883 -0.886 1.00 0.00 N ATOM 565 CA SER A 34 -18.107 6.811 -0.241 1.00 0.00 C ATOM 566 C SER A 34 -18.297 7.967 0.737 1.00 0.00 C ATOM 567 O SER A 34 -17.509 8.062 1.700 1.00 0.00 O ATOM 568 CB SER A 34 -18.265 5.475 0.489 1.00 0.00 C ATOM 569 OG SER A 34 -19.538 4.904 0.238 1.00 0.00 O ATOM 570 OXT SER A 34 -19.234 8.766 0.529 1.00 0.00 O ATOM 0 H SER A 34 -16.837 7.050 -1.892 1.00 0.00 H new ATOM 0 HA SER A 34 -18.871 6.887 -1.014 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.484 4.786 0.167 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.135 5.625 1.561 1.00 0.00 H new ATOM 0 HG SER A 34 -19.613 4.051 0.714 1.00 0.00 H new