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+ -166:sc= 1.13 (180deg=0) USER MOD Set 1.2: A 12 GLN : amide:sc= 0.661 K(o=1.8,f=-14!) USER MOD Single : A 1 CYS N :NH3+ 179:sc= 0 (180deg=-0.000316) USER MOD Single : A 14 MET CE :methyl 164:sc= -0.0704 (180deg=-0.568) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -160:sc= -0.41 (180deg=-1.38) USER MOD Single : A 24 GLN : amide:sc= -11.4! C(o=-11!,f=-26!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -14.756 -0.527 -2.526 1.00 0.00 N ATOM 2 CA CYS A 1 -14.284 0.705 -1.842 1.00 0.00 C ATOM 3 C CYS A 1 -13.639 0.374 -0.496 1.00 0.00 C ATOM 4 O CYS A 1 -13.931 1.008 0.518 1.00 0.00 O ATOM 5 CB CYS A 1 -15.483 1.647 -1.655 1.00 0.00 C ATOM 6 SG CYS A 1 -15.077 3.235 -0.853 1.00 0.00 S ATOM 0 H1 CYS A 1 -15.205 -0.272 -3.429 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.947 -1.156 -2.706 1.00 0.00 H new ATOM 0 H3 CYS A 1 -15.447 -1.016 -1.922 1.00 0.00 H new ATOM 0 HA CYS A 1 -13.523 1.192 -2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -15.926 1.849 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -16.241 1.137 -1.060 1.00 0.00 H new ATOM 13 N TRP A 2 -12.758 -0.627 -0.491 1.00 0.00 N ATOM 14 CA TRP A 2 -12.077 -1.031 0.741 1.00 0.00 C ATOM 15 C TRP A 2 -11.052 -2.151 0.512 1.00 0.00 C ATOM 16 O TRP A 2 -10.559 -2.742 1.472 1.00 0.00 O ATOM 17 CB TRP A 2 -13.097 -1.474 1.796 1.00 0.00 C ATOM 18 CG TRP A 2 -14.367 -2.020 1.217 1.00 0.00 C ATOM 19 CD1 TRP A 2 -14.486 -3.036 0.313 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.698 -1.576 1.501 1.00 0.00 C ATOM 21 NE1 TRP A 2 -15.811 -3.252 0.018 1.00 0.00 N ATOM 22 CE2 TRP A 2 -16.574 -2.368 0.735 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.233 -0.587 2.330 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -17.956 -2.198 0.773 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -17.605 -0.420 2.368 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.453 -1.222 1.594 1.00 0.00 C ATOM 0 H TRP A 2 -12.501 -1.168 -1.316 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.532 -0.157 1.097 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.642 -2.234 2.431 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.336 -0.625 2.436 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.660 -3.589 -0.109 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -16.168 -3.955 -0.629 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.587 0.036 2.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.612 -2.814 0.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.030 0.342 3.005 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.521 -1.067 1.646 1.00 0.00 H new ATOM 37 N LEU A 3 -10.720 -2.435 -0.746 1.00 0.00 N ATOM 38 CA LEU A 3 -9.741 -3.478 -1.057 1.00 0.00 C ATOM 39 C LEU A 3 -8.324 -2.901 -1.127 1.00 0.00 C ATOM 40 O LEU A 3 -7.357 -3.620 -1.390 1.00 0.00 O ATOM 41 CB LEU A 3 -10.088 -4.159 -2.384 1.00 0.00 C ATOM 42 CG LEU A 3 -11.575 -4.448 -2.598 1.00 0.00 C ATOM 43 CD1 LEU A 3 -11.829 -4.904 -4.026 1.00 0.00 C ATOM 44 CD2 LEU A 3 -12.060 -5.495 -1.606 1.00 0.00 C ATOM 0 H LEU A 3 -11.110 -1.963 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.775 -4.216 -0.256 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.735 -3.529 -3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.539 -5.099 -2.446 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.135 -3.528 -2.428 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.892 -5.105 -4.160 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.517 -4.122 -4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.260 -5.812 -4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.120 -5.689 -1.771 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.496 -6.417 -1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.912 -5.129 -0.590 1.00 0.00 H new ATOM 56 N CYS A 4 -8.213 -1.595 -0.901 1.00 0.00 N ATOM 57 CA CYS A 4 -6.931 -0.904 -0.949 1.00 0.00 C ATOM 58 C CYS A 4 -5.883 -1.578 -0.069 1.00 0.00 C ATOM 59 O CYS A 4 -4.909 -2.139 -0.569 1.00 0.00 O ATOM 60 CB CYS A 4 -7.114 0.548 -0.516 1.00 0.00 C ATOM 61 SG CYS A 4 -6.453 1.755 -1.704 1.00 0.00 S ATOM 0 H CYS A 4 -9.004 -0.990 -0.681 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.571 -0.945 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.176 0.742 -0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.625 0.695 0.447 1.00 0.00 H new ATOM 66 N ARG A 5 -6.082 -1.499 1.244 1.00 0.00 N ATOM 67 CA ARG A 5 -5.152 -2.082 2.211 1.00 0.00 C ATOM 68 C ARG A 5 -4.588 -3.420 1.730 1.00 0.00 C ATOM 69 O ARG A 5 -3.437 -3.748 2.006 1.00 0.00 O ATOM 70 CB ARG A 5 -5.842 -2.257 3.572 1.00 0.00 C ATOM 71 CG ARG A 5 -6.798 -3.441 3.646 1.00 0.00 C ATOM 72 CD ARG A 5 -8.131 -3.132 2.982 1.00 0.00 C ATOM 73 NE ARG A 5 -8.696 -4.304 2.318 1.00 0.00 N ATOM 74 CZ ARG A 5 -9.700 -5.031 2.808 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.250 -4.724 3.977 1.00 0.00 N ATOM 76 NH2 ARG A 5 -10.152 -6.074 2.127 1.00 0.00 N ATOM 0 H ARG A 5 -6.885 -1.033 1.667 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.315 -1.392 2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.078 -2.374 4.341 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.393 -1.346 3.806 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.343 -4.306 3.163 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.965 -3.709 4.689 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.833 -2.766 3.731 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.997 -2.332 2.254 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.297 -4.584 1.422 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.905 -3.925 4.509 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.018 -5.287 4.343 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.732 -6.319 1.230 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.920 -6.632 2.499 1.00 0.00 H new ATOM 90 N ALA A 6 -5.406 -4.188 1.019 1.00 0.00 N ATOM 91 CA ALA A 6 -4.987 -5.493 0.514 1.00 0.00 C ATOM 92 C ALA A 6 -3.963 -5.371 -0.613 1.00 0.00 C ATOM 93 O ALA A 6 -3.016 -6.156 -0.688 1.00 0.00 O ATOM 94 CB ALA A 6 -6.196 -6.282 0.040 1.00 0.00 C ATOM 0 H ALA A 6 -6.363 -3.931 0.779 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.506 -6.023 1.336 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.873 -7.253 -0.335 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.886 -6.425 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.698 -5.734 -0.758 1.00 0.00 H new ATOM 100 N LEU A 7 -4.155 -4.388 -1.488 1.00 0.00 N ATOM 101 CA LEU A 7 -3.248 -4.180 -2.606 1.00 0.00 C ATOM 102 C LEU A 7 -1.934 -3.601 -2.118 1.00 0.00 C ATOM 103 O LEU A 7 -0.851 -4.076 -2.470 1.00 0.00 O ATOM 104 CB LEU A 7 -3.880 -3.236 -3.637 1.00 0.00 C ATOM 105 CG LEU A 7 -2.905 -2.623 -4.650 1.00 0.00 C ATOM 106 CD1 LEU A 7 -3.536 -2.564 -6.032 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.467 -1.234 -4.201 1.00 0.00 C ATOM 0 H LEU A 7 -4.929 -3.726 -1.442 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.057 -5.144 -3.078 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.649 -3.783 -4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.381 -2.427 -3.105 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.022 -3.260 -4.703 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.829 -2.126 -6.736 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.795 -3.572 -6.357 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.437 -1.952 -5.995 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.776 -0.816 -4.933 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.340 -0.587 -4.116 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.972 -1.304 -3.233 1.00 0.00 H new ATOM 119 N ILE A 8 -2.040 -2.561 -1.311 1.00 0.00 N ATOM 120 CA ILE A 8 -0.871 -1.897 -0.784 1.00 0.00 C ATOM 121 C ILE A 8 -0.189 -2.713 0.294 1.00 0.00 C ATOM 122 O ILE A 8 0.910 -2.378 0.731 1.00 0.00 O ATOM 123 CB ILE A 8 -1.222 -0.511 -0.221 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.285 -0.644 0.874 1.00 0.00 C ATOM 125 CG2 ILE A 8 -1.706 0.404 -1.335 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.704 -0.828 2.260 1.00 0.00 C ATOM 0 H ILE A 8 -2.928 -2.160 -1.008 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.182 -1.784 -1.621 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.327 -0.069 0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.915 0.245 0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.929 -1.492 0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.951 1.382 -0.922 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.921 0.513 -2.083 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.593 -0.026 -1.800 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.513 -0.915 2.985 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.097 -1.733 2.283 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.083 0.032 2.511 1.00 0.00 H new ATOM 138 N LYS A 9 -0.836 -3.781 0.724 1.00 0.00 N ATOM 139 CA LYS A 9 -0.274 -4.628 1.753 1.00 0.00 C ATOM 140 C LYS A 9 0.723 -5.604 1.168 1.00 0.00 C ATOM 141 O LYS A 9 1.885 -5.637 1.567 1.00 0.00 O ATOM 142 CB LYS A 9 -1.378 -5.374 2.472 1.00 0.00 C ATOM 143 CG LYS A 9 -0.894 -6.572 3.266 1.00 0.00 C ATOM 144 CD LYS A 9 0.182 -6.174 4.269 1.00 0.00 C ATOM 145 CE LYS A 9 -0.168 -4.874 4.989 1.00 0.00 C ATOM 146 NZ LYS A 9 0.527 -4.764 6.302 1.00 0.00 N ATOM 0 H LYS A 9 -1.747 -4.079 0.377 1.00 0.00 H new ATOM 0 HA LYS A 9 0.252 -3.995 2.468 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.889 -4.686 3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.113 -5.708 1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.734 -7.026 3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.499 -7.326 2.586 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.310 -6.972 5.001 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.135 -6.059 3.753 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.105 -4.026 4.361 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.246 -4.823 5.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.094 -4.002 6.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.441 -5.664 6.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.533 -4.550 6.146 1.00 0.00 H new ATOM 160 N ARG A 10 0.272 -6.377 0.200 1.00 0.00 N ATOM 161 CA ARG A 10 1.152 -7.327 -0.454 1.00 0.00 C ATOM 162 C ARG A 10 2.270 -6.544 -1.108 1.00 0.00 C ATOM 163 O ARG A 10 3.376 -7.046 -1.305 1.00 0.00 O ATOM 164 CB ARG A 10 0.414 -8.180 -1.491 1.00 0.00 C ATOM 165 CG ARG A 10 -1.047 -8.452 -1.154 1.00 0.00 C ATOM 166 CD ARG A 10 -1.956 -8.087 -2.312 1.00 0.00 C ATOM 167 NE ARG A 10 -1.562 -6.819 -2.916 1.00 0.00 N ATOM 168 CZ ARG A 10 -1.544 -6.589 -4.230 1.00 0.00 C ATOM 169 NH1 ARG A 10 -1.948 -7.521 -5.086 1.00 0.00 N ATOM 170 NH2 ARG A 10 -1.131 -5.416 -4.691 1.00 0.00 N ATOM 0 H ARG A 10 -0.687 -6.368 -0.148 1.00 0.00 H new ATOM 0 HA ARG A 10 1.546 -8.021 0.288 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.465 -7.680 -2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.934 -9.132 -1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.175 -9.506 -0.906 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.332 -7.880 -0.271 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.925 -8.876 -3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.986 -8.021 -1.962 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.283 -6.060 -2.294 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.276 -8.423 -4.741 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.930 -7.335 -6.089 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.828 -4.691 -4.041 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.117 -5.239 -5.695 1.00 0.00 H new ATOM 184 N ILE A 11 1.968 -5.282 -1.406 1.00 0.00 N ATOM 185 CA ILE A 11 2.938 -4.394 -1.996 1.00 0.00 C ATOM 186 C ILE A 11 3.904 -3.914 -0.923 1.00 0.00 C ATOM 187 O ILE A 11 5.097 -3.749 -1.176 1.00 0.00 O ATOM 188 CB ILE A 11 2.262 -3.173 -2.661 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.424 -3.235 -4.182 1.00 0.00 C ATOM 190 CG2 ILE A 11 2.839 -1.872 -2.115 1.00 0.00 C ATOM 191 CD1 ILE A 11 1.658 -2.156 -4.916 1.00 0.00 C ATOM 0 H ILE A 11 1.053 -4.861 -1.244 1.00 0.00 H new ATOM 0 HA ILE A 11 3.474 -4.946 -2.768 1.00 0.00 H new ATOM 0 HB ILE A 11 1.198 -3.200 -2.424 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.482 -3.151 -4.430 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.090 -4.211 -4.535 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.349 -1.026 -2.597 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.672 -1.823 -1.039 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.909 -1.835 -2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.819 -2.261 -5.989 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.594 -2.252 -4.698 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.008 -1.176 -4.591 1.00 0.00 H new ATOM 203 N GLN A 12 3.378 -3.692 0.283 1.00 0.00 N ATOM 204 CA GLN A 12 4.212 -3.233 1.381 1.00 0.00 C ATOM 205 C GLN A 12 5.175 -4.335 1.792 1.00 0.00 C ATOM 206 O GLN A 12 6.253 -4.071 2.320 1.00 0.00 O ATOM 207 CB GLN A 12 3.358 -2.788 2.574 1.00 0.00 C ATOM 208 CG GLN A 12 2.943 -3.919 3.502 1.00 0.00 C ATOM 209 CD GLN A 12 3.635 -3.847 4.850 1.00 0.00 C ATOM 210 OE1 GLN A 12 3.010 -4.041 5.893 1.00 0.00 O ATOM 211 NE2 GLN A 12 4.935 -3.568 4.833 1.00 0.00 N ATOM 0 H GLN A 12 2.394 -3.822 0.516 1.00 0.00 H new ATOM 0 HA GLN A 12 4.785 -2.369 1.044 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.915 -2.048 3.149 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.462 -2.293 2.200 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.863 -3.887 3.649 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.172 -4.875 3.030 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.412 -3.415 3.945 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.455 -3.507 5.708 1.00 0.00 H new ATOM 220 N ALA A 13 4.774 -5.574 1.541 1.00 0.00 N ATOM 221 CA ALA A 13 5.602 -6.713 1.876 1.00 0.00 C ATOM 222 C ALA A 13 6.516 -7.072 0.712 1.00 0.00 C ATOM 223 O ALA A 13 7.502 -7.790 0.881 1.00 0.00 O ATOM 224 CB ALA A 13 4.741 -7.903 2.273 1.00 0.00 C ATOM 0 H ALA A 13 3.882 -5.810 1.107 1.00 0.00 H new ATOM 0 HA ALA A 13 6.226 -6.445 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.382 -8.749 2.521 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.135 -7.640 3.140 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.089 -8.173 1.443 1.00 0.00 H new ATOM 230 N MET A 14 6.190 -6.554 -0.470 1.00 0.00 N ATOM 231 CA MET A 14 6.988 -6.808 -1.657 1.00 0.00 C ATOM 232 C MET A 14 8.270 -5.992 -1.613 1.00 0.00 C ATOM 233 O MET A 14 9.297 -6.410 -2.146 1.00 0.00 O ATOM 234 CB MET A 14 6.195 -6.469 -2.920 1.00 0.00 C ATOM 235 CG MET A 14 5.173 -7.529 -3.296 1.00 0.00 C ATOM 236 SD MET A 14 5.735 -8.595 -4.637 1.00 0.00 S ATOM 237 CE MET A 14 6.857 -9.681 -3.760 1.00 0.00 C ATOM 0 H MET A 14 5.378 -5.957 -0.627 1.00 0.00 H new ATOM 0 HA MET A 14 7.243 -7.868 -1.680 1.00 0.00 H new ATOM 0 HB2 MET A 14 5.683 -5.518 -2.774 1.00 0.00 H new ATOM 0 HB3 MET A 14 6.889 -6.334 -3.750 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.951 -8.140 -2.421 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.243 -7.043 -3.590 1.00 0.00 H new ATOM 0 HE1 MET A 14 7.065 -10.559 -4.371 1.00 0.00 H new ATOM 0 HE2 MET A 14 7.788 -9.153 -3.554 1.00 0.00 H new ATOM 0 HE3 MET A 14 6.401 -9.993 -2.820 1.00 0.00 H new ATOM 247 N ILE A 15 8.211 -4.829 -0.966 1.00 0.00 N ATOM 248 CA ILE A 15 9.388 -3.972 -0.856 1.00 0.00 C ATOM 249 C ILE A 15 10.502 -4.693 -0.094 1.00 0.00 C ATOM 250 O ILE A 15 10.401 -4.898 1.116 1.00 0.00 O ATOM 251 CB ILE A 15 9.052 -2.634 -0.157 1.00 0.00 C ATOM 252 CG1 ILE A 15 10.312 -1.766 0.012 1.00 0.00 C ATOM 253 CG2 ILE A 15 8.370 -2.881 1.181 1.00 0.00 C ATOM 254 CD1 ILE A 15 11.205 -2.171 1.170 1.00 0.00 C ATOM 0 H ILE A 15 7.372 -4.463 -0.516 1.00 0.00 H new ATOM 0 HA ILE A 15 9.729 -3.749 -1.867 1.00 0.00 H new ATOM 0 HB ILE A 15 8.357 -2.085 -0.792 1.00 0.00 H new ATOM 0 HG12 ILE A 15 10.893 -1.807 -0.910 1.00 0.00 H new ATOM 0 HG13 ILE A 15 10.007 -0.729 0.150 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.143 -1.926 1.655 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.446 -3.436 1.021 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.033 -3.458 1.826 1.00 0.00 H new ATOM 0 HD11 ILE A 15 12.068 -1.506 1.214 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.645 -2.101 2.103 1.00 0.00 H new ATOM 0 HD13 ILE A 15 11.544 -3.197 1.026 1.00 0.00 H new ATOM 266 N PRO A 16 11.582 -5.098 -0.792 1.00 0.00 N ATOM 267 CA PRO A 16 12.703 -5.805 -0.162 1.00 0.00 C ATOM 268 C PRO A 16 13.438 -4.944 0.862 1.00 0.00 C ATOM 269 O PRO A 16 13.274 -5.127 2.068 1.00 0.00 O ATOM 270 CB PRO A 16 13.626 -6.157 -1.335 1.00 0.00 C ATOM 271 CG PRO A 16 13.249 -5.218 -2.430 1.00 0.00 C ATOM 272 CD PRO A 16 11.792 -4.906 -2.239 1.00 0.00 C ATOM 0 HA PRO A 16 12.362 -6.677 0.397 1.00 0.00 H new ATOM 0 HB2 PRO A 16 14.674 -6.039 -1.060 1.00 0.00 H new ATOM 0 HB3 PRO A 16 13.492 -7.194 -1.643 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.850 -4.309 -2.386 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.425 -5.670 -3.406 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.557 -3.887 -2.546 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.159 -5.571 -2.827 1.00 0.00 H new ATOM 280 N LYS A 17 14.249 -4.009 0.377 1.00 0.00 N ATOM 281 CA LYS A 17 15.008 -3.127 1.255 1.00 0.00 C ATOM 282 C LYS A 17 15.192 -1.752 0.620 1.00 0.00 C ATOM 283 O LYS A 17 16.271 -1.162 0.693 1.00 0.00 O ATOM 284 CB LYS A 17 16.371 -3.743 1.574 1.00 0.00 C ATOM 285 CG LYS A 17 16.907 -3.357 2.942 1.00 0.00 C ATOM 286 CD LYS A 17 18.354 -3.789 3.115 1.00 0.00 C ATOM 287 CE LYS A 17 18.880 -3.439 4.499 1.00 0.00 C ATOM 288 NZ LYS A 17 19.254 -4.654 5.273 1.00 0.00 N ATOM 0 H LYS A 17 14.397 -3.843 -0.618 1.00 0.00 H new ATOM 0 HA LYS A 17 14.446 -3.005 2.181 1.00 0.00 H new ATOM 0 HB2 LYS A 17 16.292 -4.829 1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 17 17.087 -3.435 0.812 1.00 0.00 H new ATOM 0 HG2 LYS A 17 16.830 -2.278 3.073 1.00 0.00 H new ATOM 0 HG3 LYS A 17 16.294 -3.816 3.717 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.435 -4.864 2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.972 -3.307 2.357 1.00 0.00 H new ATOM 0 HE2 LYS A 17 19.749 -2.788 4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.121 -2.880 5.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.608 -4.374 6.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.419 -5.264 5.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.997 -5.175 4.764 1.00 0.00 H new ATOM 302 N GLY A 18 14.133 -1.245 -0.003 1.00 0.00 N ATOM 303 CA GLY A 18 14.202 0.057 -0.640 1.00 0.00 C ATOM 304 C GLY A 18 12.833 0.674 -0.849 1.00 0.00 C ATOM 305 O GLY A 18 11.966 0.076 -1.486 1.00 0.00 O ATOM 0 H GLY A 18 13.229 -1.712 -0.078 1.00 0.00 H new ATOM 0 HA2 GLY A 18 14.809 0.725 -0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 18 14.705 -0.039 -1.602 1.00 0.00 H new ATOM 309 N GLY A 19 12.640 1.873 -0.311 1.00 0.00 N ATOM 310 CA GLY A 19 11.365 2.550 -0.455 1.00 0.00 C ATOM 311 C GLY A 19 11.237 3.752 0.460 1.00 0.00 C ATOM 312 O GLY A 19 11.617 3.695 1.630 1.00 0.00 O ATOM 0 H GLY A 19 13.342 2.387 0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.243 2.871 -1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.559 1.848 -0.242 1.00 0.00 H new ATOM 316 N ARG A 20 10.695 4.841 -0.074 1.00 0.00 N ATOM 317 CA ARG A 20 10.509 6.063 0.699 1.00 0.00 C ATOM 318 C ARG A 20 9.033 6.274 1.016 1.00 0.00 C ATOM 319 O ARG A 20 8.634 6.295 2.180 1.00 0.00 O ATOM 320 CB ARG A 20 11.058 7.267 -0.068 1.00 0.00 C ATOM 321 CG ARG A 20 12.498 7.091 -0.522 1.00 0.00 C ATOM 322 CD ARG A 20 12.758 7.798 -1.842 1.00 0.00 C ATOM 323 NE ARG A 20 14.119 7.572 -2.323 1.00 0.00 N ATOM 324 CZ ARG A 20 14.516 7.824 -3.568 1.00 0.00 C ATOM 325 NH1 ARG A 20 13.659 8.306 -4.460 1.00 0.00 N ATOM 326 NH2 ARG A 20 15.772 7.593 -3.923 1.00 0.00 N ATOM 0 H ARG A 20 10.376 4.902 -1.041 1.00 0.00 H new ATOM 0 HA ARG A 20 11.057 5.964 1.636 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.430 7.449 -0.940 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.990 8.152 0.564 1.00 0.00 H new ATOM 0 HG2 ARG A 20 13.171 7.483 0.240 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.720 6.029 -0.627 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.046 7.446 -2.589 1.00 0.00 H new ATOM 0 HD3 ARG A 20 12.589 8.868 -1.720 1.00 0.00 H new ATOM 0 HE ARG A 20 14.805 7.199 -1.666 1.00 0.00 H new ATOM 0 HH11 ARG A 20 12.691 8.485 -4.192 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.968 8.497 -5.413 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.434 7.222 -3.242 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.076 7.786 -4.877 1.00 0.00 H new ATOM 340 N MET A 21 8.225 6.416 -0.030 1.00 0.00 N ATOM 341 CA MET A 21 6.790 6.610 0.136 1.00 0.00 C ATOM 342 C MET A 21 6.016 5.524 -0.593 1.00 0.00 C ATOM 343 O MET A 21 6.549 4.838 -1.464 1.00 0.00 O ATOM 344 CB MET A 21 6.358 7.985 -0.386 1.00 0.00 C ATOM 345 CG MET A 21 4.869 8.076 -0.720 1.00 0.00 C ATOM 346 SD MET A 21 4.368 9.721 -1.264 1.00 0.00 S ATOM 347 CE MET A 21 5.301 10.758 -0.141 1.00 0.00 C ATOM 0 H MET A 21 8.540 6.400 -1.000 1.00 0.00 H new ATOM 0 HA MET A 21 6.569 6.554 1.202 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.600 8.740 0.362 1.00 0.00 H new ATOM 0 HB3 MET A 21 6.937 8.223 -1.279 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.633 7.353 -1.501 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.287 7.797 0.159 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.850 11.750 -0.102 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.292 10.316 0.855 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.330 10.841 -0.492 1.00 0.00 H new ATOM 357 N LEU A 22 4.750 5.387 -0.235 1.00 0.00 N ATOM 358 CA LEU A 22 3.888 4.406 -0.850 1.00 0.00 C ATOM 359 C LEU A 22 2.600 5.058 -1.351 1.00 0.00 C ATOM 360 O LEU A 22 2.363 6.246 -1.133 1.00 0.00 O ATOM 361 CB LEU A 22 3.530 3.330 0.159 1.00 0.00 C ATOM 362 CG LEU A 22 4.433 2.090 0.186 1.00 0.00 C ATOM 363 CD1 LEU A 22 3.979 1.132 1.275 1.00 0.00 C ATOM 364 CD2 LEU A 22 4.445 1.384 -1.161 1.00 0.00 C ATOM 0 H LEU A 22 4.299 5.951 0.485 1.00 0.00 H new ATOM 0 HA LEU A 22 4.420 3.967 -1.694 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.536 3.778 1.153 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.509 3.004 -0.037 1.00 0.00 H new ATOM 0 HG LEU A 22 5.449 2.421 0.402 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.628 0.256 1.283 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.030 1.631 2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.953 0.821 1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.094 0.510 -1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.433 1.069 -1.416 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.817 2.066 -1.926 1.00 0.00 H new ATOM 376 N PRO A 23 1.749 4.269 -2.020 1.00 0.00 N ATOM 377 CA PRO A 23 0.485 4.718 -2.549 1.00 0.00 C ATOM 378 C PRO A 23 -0.641 4.540 -1.556 1.00 0.00 C ATOM 379 O PRO A 23 -1.650 5.225 -1.631 1.00 0.00 O ATOM 380 CB PRO A 23 0.270 3.806 -3.754 1.00 0.00 C ATOM 381 CG PRO A 23 1.145 2.609 -3.542 1.00 0.00 C ATOM 382 CD PRO A 23 1.965 2.860 -2.307 1.00 0.00 C ATOM 0 HA PRO A 23 0.494 5.781 -2.791 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.776 3.512 -3.836 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.531 4.318 -4.680 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.541 1.709 -3.425 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.791 2.449 -4.405 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.641 2.230 -1.478 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.020 2.645 -2.478 1.00 0.00 H new ATOM 390 N GLN A 24 -0.453 3.613 -0.620 1.00 0.00 N ATOM 391 CA GLN A 24 -1.458 3.330 0.401 1.00 0.00 C ATOM 392 C GLN A 24 -1.995 4.610 1.012 1.00 0.00 C ATOM 393 O GLN A 24 -3.078 4.621 1.594 1.00 0.00 O ATOM 394 CB GLN A 24 -0.910 2.412 1.514 1.00 0.00 C ATOM 395 CG GLN A 24 0.608 2.351 1.615 1.00 0.00 C ATOM 396 CD GLN A 24 1.234 3.693 1.938 1.00 0.00 C ATOM 397 OE1 GLN A 24 1.071 4.661 1.197 1.00 0.00 O ATOM 398 NE2 GLN A 24 1.967 3.751 3.045 1.00 0.00 N ATOM 0 H GLN A 24 0.390 3.043 -0.548 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.272 2.807 -0.101 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.309 2.750 2.471 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.288 1.403 1.350 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.887 1.631 2.385 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.015 1.984 0.673 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.074 2.922 3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.422 4.624 3.310 1.00 0.00 H new ATOM 407 N LEU A 25 -1.242 5.689 0.882 1.00 0.00 N ATOM 408 CA LEU A 25 -1.688 6.960 1.445 1.00 0.00 C ATOM 409 C LEU A 25 -2.773 7.602 0.592 1.00 0.00 C ATOM 410 O LEU A 25 -3.847 7.957 1.089 1.00 0.00 O ATOM 411 CB LEU A 25 -0.516 7.925 1.625 1.00 0.00 C ATOM 412 CG LEU A 25 0.189 7.858 2.983 1.00 0.00 C ATOM 413 CD1 LEU A 25 -0.792 8.127 4.115 1.00 0.00 C ATOM 414 CD2 LEU A 25 0.862 6.507 3.167 1.00 0.00 C ATOM 0 H LEU A 25 -0.341 5.717 0.405 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.113 6.744 2.425 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.218 7.728 0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.878 8.942 1.473 1.00 0.00 H new ATOM 0 HG LEU A 25 0.956 8.632 3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.269 8.074 5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.225 9.120 3.993 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.585 7.380 4.094 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.358 6.477 4.137 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.112 5.717 3.118 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.599 6.357 2.378 1.00 0.00 H new ATOM 426 N VAL A 26 -2.513 7.711 -0.694 1.00 0.00 N ATOM 427 CA VAL A 26 -3.497 8.280 -1.606 1.00 0.00 C ATOM 428 C VAL A 26 -4.525 7.218 -1.918 1.00 0.00 C ATOM 429 O VAL A 26 -5.683 7.505 -2.222 1.00 0.00 O ATOM 430 CB VAL A 26 -2.886 8.794 -2.931 1.00 0.00 C ATOM 431 CG1 VAL A 26 -3.123 10.289 -3.083 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.399 8.476 -3.029 1.00 0.00 C ATOM 0 H VAL A 26 -1.640 7.418 -1.133 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.939 9.144 -1.110 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.387 8.273 -3.747 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.686 10.633 -4.021 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.194 10.489 -3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.658 10.818 -2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.008 8.853 -3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.870 8.950 -2.202 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.254 7.397 -2.981 1.00 0.00 H new ATOM 442 N CYS A 27 -4.075 5.980 -1.811 1.00 0.00 N ATOM 443 CA CYS A 27 -4.908 4.835 -2.043 1.00 0.00 C ATOM 444 C CYS A 27 -5.972 4.762 -0.992 1.00 0.00 C ATOM 445 O CYS A 27 -7.144 4.520 -1.281 1.00 0.00 O ATOM 446 CB CYS A 27 -4.050 3.574 -2.007 1.00 0.00 C ATOM 447 SG CYS A 27 -4.649 2.236 -0.921 1.00 0.00 S ATOM 0 H CYS A 27 -3.114 5.750 -1.559 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.384 4.920 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.969 3.184 -3.021 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.044 3.851 -1.690 1.00 0.00 H new ATOM 452 N ARG A 28 -5.550 4.955 0.239 1.00 0.00 N ATOM 453 CA ARG A 28 -6.473 4.884 1.333 1.00 0.00 C ATOM 454 C ARG A 28 -7.499 6.001 1.235 1.00 0.00 C ATOM 455 O ARG A 28 -8.648 5.839 1.638 1.00 0.00 O ATOM 456 CB ARG A 28 -5.741 4.952 2.674 1.00 0.00 C ATOM 457 CG ARG A 28 -5.222 3.607 3.159 1.00 0.00 C ATOM 458 CD ARG A 28 -4.600 3.709 4.546 1.00 0.00 C ATOM 459 NE ARG A 28 -3.905 4.981 4.755 1.00 0.00 N ATOM 460 CZ ARG A 28 -3.724 5.537 5.952 1.00 0.00 C ATOM 461 NH1 ARG A 28 -4.140 4.919 7.052 1.00 0.00 N ATOM 462 NH2 ARG A 28 -3.117 6.712 6.051 1.00 0.00 N ATOM 0 H ARG A 28 -4.585 5.159 0.498 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.990 3.926 1.276 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.903 5.644 2.585 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.416 5.363 3.425 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.040 2.887 3.179 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.481 3.228 2.455 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.379 3.596 5.300 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.898 2.887 4.688 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.539 5.469 3.938 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.602 4.012 6.984 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.998 5.351 7.965 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.789 7.189 5.211 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.978 7.139 6.967 1.00 0.00 H new ATOM 476 N LEU A 29 -7.073 7.138 0.702 1.00 0.00 N ATOM 477 CA LEU A 29 -7.963 8.288 0.570 1.00 0.00 C ATOM 478 C LEU A 29 -8.953 8.129 -0.580 1.00 0.00 C ATOM 479 O LEU A 29 -10.054 8.678 -0.539 1.00 0.00 O ATOM 480 CB LEU A 29 -7.145 9.566 0.386 1.00 0.00 C ATOM 481 CG LEU A 29 -6.330 9.986 1.609 1.00 0.00 C ATOM 482 CD1 LEU A 29 -5.273 11.008 1.221 1.00 0.00 C ATOM 483 CD2 LEU A 29 -7.245 10.541 2.689 1.00 0.00 C ATOM 0 H LEU A 29 -6.126 7.290 0.356 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.545 8.353 1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.466 9.428 -0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.821 10.379 0.121 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.823 9.107 2.007 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.703 11.295 2.105 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.601 10.573 0.481 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.756 11.889 0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.650 10.836 3.554 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.779 11.409 2.303 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.963 9.776 2.986 1.00 0.00 H new ATOM 495 N VAL A 30 -8.558 7.396 -1.607 1.00 0.00 N ATOM 496 CA VAL A 30 -9.418 7.192 -2.771 1.00 0.00 C ATOM 497 C VAL A 30 -10.300 5.963 -2.643 1.00 0.00 C ATOM 498 O VAL A 30 -11.501 6.026 -2.903 1.00 0.00 O ATOM 499 CB VAL A 30 -8.597 7.092 -4.071 1.00 0.00 C ATOM 500 CG1 VAL A 30 -9.517 7.079 -5.283 1.00 0.00 C ATOM 501 CG2 VAL A 30 -7.598 8.237 -4.165 1.00 0.00 C ATOM 0 H VAL A 30 -7.652 6.932 -1.663 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.063 8.069 -2.815 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.040 6.156 -4.054 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.920 7.008 -6.192 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.188 6.222 -5.221 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.103 7.998 -5.305 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.028 8.148 -5.090 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.132 9.187 -4.158 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.917 8.197 -3.315 1.00 0.00 H new ATOM 511 N LEU A 31 -9.709 4.844 -2.265 1.00 0.00 N ATOM 512 CA LEU A 31 -10.476 3.611 -2.137 1.00 0.00 C ATOM 513 C LEU A 31 -11.331 3.609 -0.877 1.00 0.00 C ATOM 514 O LEU A 31 -12.291 2.847 -0.786 1.00 0.00 O ATOM 515 CB LEU A 31 -9.582 2.368 -2.192 1.00 0.00 C ATOM 516 CG LEU A 31 -10.278 1.103 -2.725 1.00 0.00 C ATOM 517 CD1 LEU A 31 -11.102 1.419 -3.966 1.00 0.00 C ATOM 518 CD2 LEU A 31 -9.267 0.010 -3.037 1.00 0.00 C ATOM 0 H LEU A 31 -8.717 4.759 -2.044 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.145 3.570 -2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.719 2.585 -2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.203 2.164 -1.190 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.946 0.742 -1.943 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -11.584 0.509 -4.324 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.863 2.160 -3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.450 1.815 -4.745 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.788 -0.871 -3.412 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.567 0.367 -3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.720 -0.250 -2.130 1.00 0.00 H new ATOM 530 N ARG A 32 -11.017 4.479 0.080 1.00 0.00 N ATOM 531 CA ARG A 32 -11.823 4.565 1.293 1.00 0.00 C ATOM 532 C ARG A 32 -13.204 5.079 0.911 1.00 0.00 C ATOM 533 O ARG A 32 -14.218 4.627 1.438 1.00 0.00 O ATOM 534 CB ARG A 32 -11.170 5.488 2.327 1.00 0.00 C ATOM 535 CG ARG A 32 -12.080 5.854 3.491 1.00 0.00 C ATOM 536 CD ARG A 32 -12.590 7.282 3.379 1.00 0.00 C ATOM 537 NE ARG A 32 -14.049 7.339 3.347 1.00 0.00 N ATOM 538 CZ ARG A 32 -14.819 7.283 4.432 1.00 0.00 C ATOM 539 NH1 ARG A 32 -14.273 7.171 5.637 1.00 0.00 N ATOM 540 NH2 ARG A 32 -16.138 7.337 4.312 1.00 0.00 N ATOM 0 H ARG A 32 -10.226 5.122 0.041 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.903 3.578 1.749 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.275 5.004 2.717 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.847 6.403 1.830 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.926 5.167 3.522 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.537 5.734 4.429 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.222 7.866 4.223 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.189 7.741 2.475 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.506 7.427 2.439 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.259 7.127 5.735 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.868 7.129 6.464 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.563 7.421 3.389 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.728 7.294 5.143 1.00 0.00 H new ATOM 554 N CYS A 33 -13.197 6.010 -0.047 1.00 0.00 N ATOM 555 CA CYS A 33 -14.397 6.636 -0.614 1.00 0.00 C ATOM 556 C CYS A 33 -15.636 6.542 0.292 1.00 0.00 C ATOM 557 O CYS A 33 -15.528 6.322 1.497 1.00 0.00 O ATOM 558 CB CYS A 33 -14.653 6.029 -2.009 1.00 0.00 C ATOM 559 SG CYS A 33 -15.860 4.651 -2.082 1.00 0.00 S ATOM 0 H CYS A 33 -12.333 6.359 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.210 7.706 -0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.999 6.823 -2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.703 5.674 -2.408 1.00 0.00 H new ATOM 564 N SER A 34 -16.814 6.734 -0.298 1.00 0.00 N ATOM 565 CA SER A 34 -18.064 6.682 0.452 1.00 0.00 C ATOM 566 C SER A 34 -18.114 7.785 1.505 1.00 0.00 C ATOM 567 O SER A 34 -17.050 8.369 1.800 1.00 0.00 O ATOM 568 CB SER A 34 -18.228 5.313 1.117 1.00 0.00 C ATOM 569 OG SER A 34 -19.502 4.759 0.839 1.00 0.00 O ATOM 570 OXT SER A 34 -19.217 8.056 2.025 1.00 0.00 O ATOM 0 H SER A 34 -16.928 6.927 -1.293 1.00 0.00 H new ATOM 0 HA SER A 34 -18.885 6.838 -0.247 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.449 4.638 0.762 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.098 5.411 2.195 1.00 0.00 H new ATOM 0 HG SER A 34 -19.580 3.884 1.274 1.00 0.00 H new TER 576 SER A 34