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 Single : A 1 CYS N :NH3+ 172:sc= -0.0497 (180deg=-0.177) USER MOD Single : A 9 LYS NZ :NH3+ 149:sc= -0.34 (180deg=-0.494) USER MOD Single : A 12 GLN : amide:sc= -14.6! C(o=-15!,f=-22!) USER MOD Single : A 14 MET CE :methyl 156:sc= -0.0525 (180deg=-0.496) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -162:sc= -0.042 (180deg=-0.409) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -13.941 -1.664 -3.484 1.00 0.00 N ATOM 2 CA CYS A 1 -13.423 -0.325 -3.098 1.00 0.00 C ATOM 3 C CYS A 1 -12.807 -0.347 -1.700 1.00 0.00 C ATOM 4 O CYS A 1 -12.699 0.692 -1.048 1.00 0.00 O ATOM 5 CB CYS A 1 -14.584 0.677 -3.146 1.00 0.00 C ATOM 6 SG CYS A 1 -14.572 1.773 -4.603 1.00 0.00 S ATOM 0 H1 CYS A 1 -14.471 -1.587 -4.375 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.145 -2.321 -3.610 1.00 0.00 H new ATOM 0 H3 CYS A 1 -14.570 -2.021 -2.737 1.00 0.00 H new ATOM 0 HA CYS A 1 -12.638 -0.032 -3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -15.524 0.126 -3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -14.557 1.290 -2.245 1.00 0.00 H new ATOM 13 N TRP A 2 -12.410 -1.530 -1.237 1.00 0.00 N ATOM 14 CA TRP A 2 -11.814 -1.657 0.091 1.00 0.00 C ATOM 15 C TRP A 2 -10.604 -2.597 0.101 1.00 0.00 C ATOM 16 O TRP A 2 -9.951 -2.757 1.131 1.00 0.00 O ATOM 17 CB TRP A 2 -12.860 -2.142 1.101 1.00 0.00 C ATOM 18 CG TRP A 2 -13.895 -3.055 0.512 1.00 0.00 C ATOM 19 CD1 TRP A 2 -13.695 -4.313 0.018 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.293 -2.781 0.354 1.00 0.00 C ATOM 21 NE1 TRP A 2 -14.883 -4.837 -0.434 1.00 0.00 N ATOM 22 CE2 TRP A 2 -15.878 -3.915 -0.238 1.00 0.00 C ATOM 23 CE3 TRP A 2 -16.107 -1.685 0.661 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -17.239 -3.985 -0.530 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -17.456 -1.756 0.369 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.010 -2.899 -0.219 1.00 0.00 C ATOM 0 H TRP A 2 -12.489 -2.405 -1.755 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.461 -0.666 0.377 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.353 -2.661 1.914 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.359 -1.276 1.537 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.743 -4.822 -0.013 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.004 -5.761 -0.848 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.689 -0.800 1.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.669 -4.865 -0.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.094 -0.915 0.598 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.069 -2.924 -0.432 1.00 0.00 H new ATOM 37 N LEU A 3 -10.298 -3.215 -1.038 1.00 0.00 N ATOM 38 CA LEU A 3 -9.157 -4.127 -1.127 1.00 0.00 C ATOM 39 C LEU A 3 -7.878 -3.387 -1.524 1.00 0.00 C ATOM 40 O LEU A 3 -6.808 -3.989 -1.630 1.00 0.00 O ATOM 41 CB LEU A 3 -9.441 -5.245 -2.137 1.00 0.00 C ATOM 42 CG LEU A 3 -10.218 -4.817 -3.386 1.00 0.00 C ATOM 43 CD1 LEU A 3 -9.740 -5.590 -4.606 1.00 0.00 C ATOM 44 CD2 LEU A 3 -11.713 -5.019 -3.177 1.00 0.00 C ATOM 0 H LEU A 3 -10.820 -3.103 -1.907 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.008 -4.562 -0.139 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.491 -5.679 -2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.000 -6.033 -1.634 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.033 -3.757 -3.560 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.304 -5.271 -5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.679 -5.396 -4.767 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.893 -6.657 -4.444 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.251 -4.710 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.914 -6.072 -2.978 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.046 -4.420 -2.330 1.00 0.00 H new ATOM 56 N CYS A 4 -7.996 -2.082 -1.756 1.00 0.00 N ATOM 57 CA CYS A 4 -6.853 -1.267 -2.154 1.00 0.00 C ATOM 58 C CYS A 4 -5.704 -1.360 -1.150 1.00 0.00 C ATOM 59 O CYS A 4 -4.611 -1.809 -1.487 1.00 0.00 O ATOM 60 CB CYS A 4 -7.285 0.194 -2.312 1.00 0.00 C ATOM 61 SG CYS A 4 -5.920 1.343 -2.692 1.00 0.00 S ATOM 0 H CYS A 4 -8.873 -1.567 -1.675 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.491 -1.653 -3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.029 0.257 -3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.772 0.518 -1.392 1.00 0.00 H new ATOM 66 N ARG A 5 -5.948 -0.898 0.073 1.00 0.00 N ATOM 67 CA ARG A 5 -4.921 -0.893 1.113 1.00 0.00 C ATOM 68 C ARG A 5 -4.160 -2.220 1.192 1.00 0.00 C ATOM 69 O ARG A 5 -2.930 -2.235 1.241 1.00 0.00 O ATOM 70 CB ARG A 5 -5.543 -0.535 2.474 1.00 0.00 C ATOM 71 CG ARG A 5 -6.177 -1.704 3.217 1.00 0.00 C ATOM 72 CD ARG A 5 -7.498 -2.121 2.589 1.00 0.00 C ATOM 73 NE ARG A 5 -7.783 -3.539 2.813 1.00 0.00 N ATOM 74 CZ ARG A 5 -8.921 -4.006 3.328 1.00 0.00 C ATOM 75 NH1 ARG A 5 -9.904 -3.177 3.663 1.00 0.00 N ATOM 76 NH2 ARG A 5 -9.076 -5.312 3.506 1.00 0.00 N ATOM 0 H ARG A 5 -6.848 -0.522 0.369 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.190 -0.130 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.770 -0.098 3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.301 0.233 2.320 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.491 -2.551 3.216 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.341 -1.427 4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.305 -1.518 3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.471 -1.921 1.518 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.063 -4.215 2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.792 -2.172 3.527 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.770 -3.545 4.056 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.326 -5.954 3.249 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.945 -5.673 3.900 1.00 0.00 H new ATOM 90 N ALA A 6 -4.889 -3.328 1.217 1.00 0.00 N ATOM 91 CA ALA A 6 -4.267 -4.644 1.310 1.00 0.00 C ATOM 92 C ALA A 6 -3.634 -5.080 -0.010 1.00 0.00 C ATOM 93 O ALA A 6 -2.887 -6.058 -0.046 1.00 0.00 O ATOM 94 CB ALA A 6 -5.289 -5.672 1.771 1.00 0.00 C ATOM 0 H ALA A 6 -5.908 -3.343 1.174 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.464 -4.575 2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.815 -6.651 1.837 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.674 -5.388 2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.111 -5.714 1.056 1.00 0.00 H new ATOM 100 N LEU A 7 -3.917 -4.354 -1.089 1.00 0.00 N ATOM 101 CA LEU A 7 -3.362 -4.686 -2.388 1.00 0.00 C ATOM 102 C LEU A 7 -1.961 -4.128 -2.511 1.00 0.00 C ATOM 103 O LEU A 7 -0.977 -4.860 -2.536 1.00 0.00 O ATOM 104 CB LEU A 7 -4.253 -4.126 -3.511 1.00 0.00 C ATOM 105 CG LEU A 7 -3.547 -3.864 -4.851 1.00 0.00 C ATOM 106 CD1 LEU A 7 -4.436 -4.281 -6.015 1.00 0.00 C ATOM 107 CD2 LEU A 7 -3.149 -2.394 -4.978 1.00 0.00 C ATOM 0 H LEU A 7 -4.526 -3.536 -1.084 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.322 -5.771 -2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.072 -4.824 -3.683 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.697 -3.192 -3.166 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.638 -4.465 -4.879 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.919 -4.088 -6.955 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.662 -5.344 -5.937 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.364 -3.710 -5.987 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.651 -2.233 -5.934 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.041 -1.770 -4.924 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.471 -2.129 -4.167 1.00 0.00 H new ATOM 119 N ILE A 8 -1.874 -2.819 -2.583 1.00 0.00 N ATOM 120 CA ILE A 8 -0.597 -2.166 -2.713 1.00 0.00 C ATOM 121 C ILE A 8 0.306 -2.509 -1.561 1.00 0.00 C ATOM 122 O ILE A 8 1.528 -2.435 -1.672 1.00 0.00 O ATOM 123 CB ILE A 8 -0.739 -0.630 -2.818 1.00 0.00 C ATOM 124 CG1 ILE A 8 -1.739 -0.100 -1.778 1.00 0.00 C ATOM 125 CG2 ILE A 8 -1.162 -0.206 -4.217 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.198 -0.055 -0.364 1.00 0.00 C ATOM 0 H ILE A 8 -2.675 -2.188 -2.553 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.153 -2.532 -3.639 1.00 0.00 H new ATOM 0 HB ILE A 8 0.240 -0.197 -2.613 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.050 0.903 -2.068 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.630 -0.727 -1.794 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.253 0.880 -4.256 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.414 -0.534 -4.938 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.123 -0.659 -4.460 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.966 0.330 0.307 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.914 -1.060 -0.051 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.325 0.597 -0.329 1.00 0.00 H new ATOM 138 N LYS A 9 -0.293 -2.878 -0.453 1.00 0.00 N ATOM 139 CA LYS A 9 0.463 -3.212 0.715 1.00 0.00 C ATOM 140 C LYS A 9 1.186 -4.530 0.589 1.00 0.00 C ATOM 141 O LYS A 9 2.400 -4.594 0.731 1.00 0.00 O ATOM 142 CB LYS A 9 -0.430 -3.279 1.916 1.00 0.00 C ATOM 143 CG LYS A 9 0.133 -4.159 3.014 1.00 0.00 C ATOM 144 CD LYS A 9 1.512 -3.690 3.476 1.00 0.00 C ATOM 145 CE LYS A 9 1.630 -2.170 3.501 1.00 0.00 C ATOM 146 NZ LYS A 9 2.966 -1.721 3.986 1.00 0.00 N ATOM 0 H LYS A 9 -1.304 -2.952 -0.343 1.00 0.00 H new ATOM 0 HA LYS A 9 1.206 -2.423 0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.585 -2.273 2.306 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.407 -3.658 1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.551 -4.162 3.862 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.201 -5.186 2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.712 -4.084 4.473 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.273 -4.100 2.813 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.457 -1.777 2.499 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.853 -1.757 4.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.217 -0.821 3.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.935 -1.589 5.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.680 -2.439 3.750 1.00 0.00 H new ATOM 160 N ARG A 10 0.440 -5.598 0.354 1.00 0.00 N ATOM 161 CA ARG A 10 1.062 -6.897 0.255 1.00 0.00 C ATOM 162 C ARG A 10 2.179 -6.820 -0.756 1.00 0.00 C ATOM 163 O ARG A 10 3.132 -7.598 -0.700 1.00 0.00 O ATOM 164 CB ARG A 10 0.066 -8.024 -0.054 1.00 0.00 C ATOM 165 CG ARG A 10 -0.834 -7.775 -1.244 1.00 0.00 C ATOM 166 CD ARG A 10 -0.080 -7.912 -2.548 1.00 0.00 C ATOM 167 NE ARG A 10 0.051 -6.616 -3.184 1.00 0.00 N ATOM 168 CZ ARG A 10 0.052 -6.426 -4.504 1.00 0.00 C ATOM 169 NH1 ARG A 10 0.058 -7.464 -5.332 1.00 0.00 N ATOM 170 NH2 ARG A 10 0.055 -5.196 -4.998 1.00 0.00 N ATOM 0 H ARG A 10 -0.573 -5.588 0.232 1.00 0.00 H new ATOM 0 HA ARG A 10 1.474 -7.160 1.229 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.624 -8.944 -0.226 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.557 -8.189 0.825 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.665 -8.481 -1.227 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.263 -6.775 -1.174 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.907 -8.337 -2.364 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.605 -8.600 -3.211 1.00 0.00 H new ATOM 0 HE ARG A 10 0.149 -5.797 -2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.062 -8.414 -4.959 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.059 -7.312 -6.341 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.057 -4.394 -4.368 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.056 -5.052 -6.008 1.00 0.00 H new ATOM 184 N ILE A 11 2.105 -5.831 -1.651 1.00 0.00 N ATOM 185 CA ILE A 11 3.172 -5.663 -2.592 1.00 0.00 C ATOM 186 C ILE A 11 4.374 -5.098 -1.875 1.00 0.00 C ATOM 187 O ILE A 11 5.509 -5.485 -2.153 1.00 0.00 O ATOM 188 CB ILE A 11 2.813 -4.736 -3.772 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.993 -5.472 -5.104 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.668 -3.477 -3.740 1.00 0.00 C ATOM 191 CD1 ILE A 11 2.496 -4.692 -6.304 1.00 0.00 C ATOM 0 H ILE A 11 1.337 -5.164 -1.730 1.00 0.00 H new ATOM 0 HA ILE A 11 3.380 -6.647 -3.013 1.00 0.00 H new ATOM 0 HB ILE A 11 1.767 -4.445 -3.676 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.050 -5.700 -5.243 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.465 -6.424 -5.057 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.401 -2.835 -4.579 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.495 -2.943 -2.805 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.721 -3.750 -3.812 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.657 -5.276 -7.210 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.432 -4.486 -6.189 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.041 -3.751 -6.378 1.00 0.00 H new ATOM 203 N GLN A 12 4.131 -4.181 -0.937 1.00 0.00 N ATOM 204 CA GLN A 12 5.249 -3.614 -0.208 1.00 0.00 C ATOM 205 C GLN A 12 5.760 -4.642 0.743 1.00 0.00 C ATOM 206 O GLN A 12 6.959 -4.879 0.859 1.00 0.00 O ATOM 207 CB GLN A 12 4.908 -2.358 0.597 1.00 0.00 C ATOM 208 CG GLN A 12 3.475 -1.928 0.527 1.00 0.00 C ATOM 209 CD GLN A 12 3.255 -0.928 -0.579 1.00 0.00 C ATOM 210 OE1 GLN A 12 2.418 -0.044 -0.467 1.00 0.00 O ATOM 211 NE2 GLN A 12 4.010 -1.079 -1.668 1.00 0.00 N ATOM 0 H GLN A 12 3.209 -3.831 -0.677 1.00 0.00 H new ATOM 0 HA GLN A 12 5.985 -3.320 -0.956 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.168 -2.533 1.641 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.535 -1.539 0.245 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.840 -2.799 0.364 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.178 -1.490 1.480 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.695 -1.833 -1.713 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.902 -0.440 -2.456 1.00 0.00 H new ATOM 220 N ALA A 13 4.821 -5.246 1.440 1.00 0.00 N ATOM 221 CA ALA A 13 5.145 -6.245 2.408 1.00 0.00 C ATOM 222 C ALA A 13 6.115 -7.263 1.828 1.00 0.00 C ATOM 223 O ALA A 13 6.911 -7.860 2.552 1.00 0.00 O ATOM 224 CB ALA A 13 3.889 -6.926 2.927 1.00 0.00 C ATOM 0 H ALA A 13 3.824 -5.053 1.345 1.00 0.00 H new ATOM 0 HA ALA A 13 5.633 -5.754 3.250 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.163 -7.682 3.663 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.239 -6.185 3.393 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.363 -7.400 2.098 1.00 0.00 H new ATOM 230 N MET A 14 6.042 -7.457 0.511 1.00 0.00 N ATOM 231 CA MET A 14 6.917 -8.407 -0.158 1.00 0.00 C ATOM 232 C MET A 14 8.283 -7.797 -0.480 1.00 0.00 C ATOM 233 O MET A 14 9.267 -8.526 -0.611 1.00 0.00 O ATOM 234 CB MET A 14 6.249 -8.931 -1.426 1.00 0.00 C ATOM 235 CG MET A 14 4.923 -9.616 -1.151 1.00 0.00 C ATOM 236 SD MET A 14 5.091 -11.398 -0.930 1.00 0.00 S ATOM 237 CE MET A 14 5.206 -11.508 0.855 1.00 0.00 C ATOM 0 H MET A 14 5.390 -6.971 -0.105 1.00 0.00 H new ATOM 0 HA MET A 14 7.089 -9.239 0.525 1.00 0.00 H new ATOM 0 HB2 MET A 14 6.089 -8.102 -2.116 1.00 0.00 H new ATOM 0 HB3 MET A 14 6.920 -9.633 -1.921 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.475 -9.184 -0.256 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.239 -9.420 -1.977 1.00 0.00 H new ATOM 0 HE1 MET A 14 4.891 -12.500 1.179 1.00 0.00 H new ATOM 0 HE2 MET A 14 6.237 -11.335 1.165 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.560 -10.756 1.308 1.00 0.00 H new ATOM 247 N ILE A 15 8.358 -6.465 -0.608 1.00 0.00 N ATOM 248 CA ILE A 15 9.642 -5.811 -0.913 1.00 0.00 C ATOM 249 C ILE A 15 10.776 -6.390 -0.064 1.00 0.00 C ATOM 250 O ILE A 15 10.545 -6.894 1.036 1.00 0.00 O ATOM 251 CB ILE A 15 9.603 -4.279 -0.701 1.00 0.00 C ATOM 252 CG1 ILE A 15 9.670 -3.931 0.793 1.00 0.00 C ATOM 253 CG2 ILE A 15 8.367 -3.678 -1.349 1.00 0.00 C ATOM 254 CD1 ILE A 15 9.496 -2.456 1.086 1.00 0.00 C ATOM 0 H ILE A 15 7.566 -5.830 -0.508 1.00 0.00 H new ATOM 0 HA ILE A 15 9.825 -6.008 -1.969 1.00 0.00 H new ATOM 0 HB ILE A 15 10.479 -3.846 -1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.898 -4.490 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 15 10.630 -4.260 1.190 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.359 -2.600 -1.188 1.00 0.00 H new ATOM 0 HG22 ILE A 15 8.380 -3.885 -2.419 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.474 -4.117 -0.905 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.555 -2.289 2.162 1.00 0.00 H new ATOM 0 HD12 ILE A 15 10.283 -1.891 0.587 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.524 -2.125 0.721 1.00 0.00 H new ATOM 266 N PRO A 16 12.019 -6.326 -0.568 1.00 0.00 N ATOM 267 CA PRO A 16 13.189 -6.846 0.139 1.00 0.00 C ATOM 268 C PRO A 16 13.726 -5.874 1.186 1.00 0.00 C ATOM 269 O PRO A 16 14.015 -6.266 2.317 1.00 0.00 O ATOM 270 CB PRO A 16 14.204 -7.036 -0.984 1.00 0.00 C ATOM 271 CG PRO A 16 13.868 -5.975 -1.977 1.00 0.00 C ATOM 272 CD PRO A 16 12.379 -5.748 -1.878 1.00 0.00 C ATOM 0 HA PRO A 16 12.962 -7.754 0.697 1.00 0.00 H new ATOM 0 HB2 PRO A 16 15.225 -6.928 -0.618 1.00 0.00 H new ATOM 0 HB3 PRO A 16 14.127 -8.030 -1.424 1.00 0.00 H new ATOM 0 HG2 PRO A 16 14.415 -5.057 -1.763 1.00 0.00 H new ATOM 0 HG3 PRO A 16 14.147 -6.285 -2.984 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.132 -4.688 -1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.845 -6.239 -2.692 1.00 0.00 H new ATOM 280 N LYS A 17 13.867 -4.606 0.805 1.00 0.00 N ATOM 281 CA LYS A 17 14.380 -3.591 1.720 1.00 0.00 C ATOM 282 C LYS A 17 14.017 -2.185 1.246 1.00 0.00 C ATOM 283 O LYS A 17 14.884 -1.321 1.110 1.00 0.00 O ATOM 284 CB LYS A 17 15.900 -3.724 1.851 1.00 0.00 C ATOM 285 CG LYS A 17 16.337 -4.700 2.934 1.00 0.00 C ATOM 286 CD LYS A 17 17.819 -4.566 3.245 1.00 0.00 C ATOM 287 CE LYS A 17 18.092 -4.746 4.729 1.00 0.00 C ATOM 288 NZ LYS A 17 18.719 -6.065 5.025 1.00 0.00 N ATOM 0 H LYS A 17 13.635 -4.259 -0.126 1.00 0.00 H new ATOM 0 HA LYS A 17 13.918 -3.749 2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 17 16.311 -4.048 0.895 1.00 0.00 H new ATOM 0 HB3 LYS A 17 16.325 -2.743 2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.757 -4.522 3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 17 16.123 -5.720 2.613 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.380 -5.308 2.678 1.00 0.00 H new ATOM 0 HD3 LYS A 17 18.173 -3.586 2.925 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.747 -3.947 5.077 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.158 -4.656 5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.888 -6.147 6.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.083 -6.828 4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.623 -6.141 4.517 1.00 0.00 H new ATOM 302 N GLY A 18 12.729 -1.961 1.000 1.00 0.00 N ATOM 303 CA GLY A 18 12.278 -0.657 0.549 1.00 0.00 C ATOM 304 C GLY A 18 11.707 0.182 1.677 1.00 0.00 C ATOM 305 O GLY A 18 11.157 -0.356 2.638 1.00 0.00 O ATOM 0 H GLY A 18 11.992 -2.658 1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.113 -0.126 0.092 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.520 -0.785 -0.224 1.00 0.00 H new ATOM 309 N GLY A 19 11.838 1.501 1.564 1.00 0.00 N ATOM 310 CA GLY A 19 11.325 2.385 2.597 1.00 0.00 C ATOM 311 C GLY A 19 11.364 3.850 2.198 1.00 0.00 C ATOM 312 O GLY A 19 12.391 4.351 1.741 1.00 0.00 O ATOM 0 H GLY A 19 12.288 1.972 0.779 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.298 2.105 2.830 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.907 2.247 3.508 1.00 0.00 H new ATOM 316 N ARG A 20 10.237 4.538 2.377 1.00 0.00 N ATOM 317 CA ARG A 20 10.130 5.958 2.044 1.00 0.00 C ATOM 318 C ARG A 20 8.675 6.419 2.130 1.00 0.00 C ATOM 319 O ARG A 20 8.252 6.980 3.141 1.00 0.00 O ATOM 320 CB ARG A 20 10.695 6.232 0.646 1.00 0.00 C ATOM 321 CG ARG A 20 11.887 7.173 0.653 1.00 0.00 C ATOM 322 CD ARG A 20 13.038 6.627 -0.173 1.00 0.00 C ATOM 323 NE ARG A 20 14.331 6.889 0.455 1.00 0.00 N ATOM 324 CZ ARG A 20 15.489 6.872 -0.197 1.00 0.00 C ATOM 325 NH1 ARG A 20 15.524 6.612 -1.498 1.00 0.00 N ATOM 326 NH2 ARG A 20 16.618 7.117 0.456 1.00 0.00 N ATOM 0 H ARG A 20 9.380 4.132 2.753 1.00 0.00 H new ATOM 0 HA ARG A 20 10.717 6.523 2.768 1.00 0.00 H new ATOM 0 HB2 ARG A 20 10.990 5.287 0.189 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.909 6.657 0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 20 11.586 8.144 0.261 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.219 7.332 1.679 1.00 0.00 H new ATOM 0 HD2 ARG A 20 12.911 5.553 -0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.018 7.077 -1.165 1.00 0.00 H new ATOM 0 HE ARG A 20 14.346 7.097 1.453 1.00 0.00 H new ATOM 0 HH11 ARG A 20 14.659 6.424 -2.004 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.416 6.601 -1.992 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.596 7.318 1.456 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.508 7.105 -0.042 1.00 0.00 H new ATOM 340 N MET A 21 7.908 6.159 1.075 1.00 0.00 N ATOM 341 CA MET A 21 6.497 6.526 1.045 1.00 0.00 C ATOM 342 C MET A 21 5.661 5.322 0.656 1.00 0.00 C ATOM 343 O MET A 21 6.189 4.316 0.181 1.00 0.00 O ATOM 344 CB MET A 21 6.235 7.674 0.058 1.00 0.00 C ATOM 345 CG MET A 21 4.822 7.671 -0.528 1.00 0.00 C ATOM 346 SD MET A 21 4.536 9.035 -1.672 1.00 0.00 S ATOM 347 CE MET A 21 4.588 10.428 -0.549 1.00 0.00 C ATOM 0 H MET A 21 8.241 5.695 0.230 1.00 0.00 H new ATOM 0 HA MET A 21 6.218 6.865 2.043 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.406 8.624 0.565 1.00 0.00 H new ATOM 0 HB3 MET A 21 6.957 7.613 -0.757 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.650 6.727 -1.045 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.097 7.726 0.284 1.00 0.00 H new ATOM 0 HE1 MET A 21 4.122 11.293 -1.021 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.049 10.179 0.365 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.625 10.661 -0.306 1.00 0.00 H new ATOM 357 N LEU A 22 4.357 5.424 0.860 1.00 0.00 N ATOM 358 CA LEU A 22 3.470 4.348 0.531 1.00 0.00 C ATOM 359 C LEU A 22 2.251 4.816 -0.254 1.00 0.00 C ATOM 360 O LEU A 22 2.008 6.010 -0.429 1.00 0.00 O ATOM 361 CB LEU A 22 2.982 3.686 1.803 1.00 0.00 C ATOM 362 CG LEU A 22 3.889 2.598 2.394 1.00 0.00 C ATOM 363 CD1 LEU A 22 3.225 1.952 3.598 1.00 0.00 C ATOM 364 CD2 LEU A 22 4.231 1.544 1.355 1.00 0.00 C ATOM 0 H LEU A 22 3.900 6.247 1.253 1.00 0.00 H new ATOM 0 HA LEU A 22 4.034 3.652 -0.090 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.839 4.459 2.558 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.004 3.247 1.607 1.00 0.00 H new ATOM 0 HG LEU A 22 4.817 3.072 2.714 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.881 1.183 4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.036 2.709 4.359 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.281 1.500 3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.874 0.787 1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.314 1.075 0.997 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.750 2.012 0.519 1.00 0.00 H new ATOM 376 N PRO A 23 1.457 3.836 -0.704 1.00 0.00 N ATOM 377 CA PRO A 23 0.230 4.037 -1.441 1.00 0.00 C ATOM 378 C PRO A 23 -0.936 4.241 -0.501 1.00 0.00 C ATOM 379 O PRO A 23 -1.904 4.877 -0.848 1.00 0.00 O ATOM 380 CB PRO A 23 0.041 2.716 -2.200 1.00 0.00 C ATOM 381 CG PRO A 23 1.116 1.802 -1.721 1.00 0.00 C ATOM 382 CD PRO A 23 1.700 2.425 -0.497 1.00 0.00 C ATOM 0 HA PRO A 23 0.276 4.914 -2.087 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.945 2.293 -2.005 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.114 2.872 -3.276 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.712 0.815 -1.497 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.879 1.668 -2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.218 2.061 0.410 1.00 0.00 H new ATOM 0 HD3 PRO A 23 2.764 2.208 -0.402 1.00 0.00 H new ATOM 390 N GLN A 24 -0.823 3.690 0.698 1.00 0.00 N ATOM 391 CA GLN A 24 -1.870 3.798 1.709 1.00 0.00 C ATOM 392 C GLN A 24 -2.366 5.218 1.848 1.00 0.00 C ATOM 393 O GLN A 24 -3.451 5.449 2.366 1.00 0.00 O ATOM 394 CB GLN A 24 -1.354 3.283 3.053 1.00 0.00 C ATOM 395 CG GLN A 24 0.083 3.678 3.353 1.00 0.00 C ATOM 396 CD GLN A 24 0.253 4.236 4.752 1.00 0.00 C ATOM 397 OE1 GLN A 24 -0.066 5.396 5.015 1.00 0.00 O ATOM 398 NE2 GLN A 24 0.757 3.408 5.661 1.00 0.00 N ATOM 0 H GLN A 24 -0.007 3.157 0.999 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.712 3.185 1.387 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.998 3.661 3.847 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.433 2.196 3.069 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.728 2.808 3.232 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.411 4.422 2.627 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.008 2.455 5.399 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.893 3.726 6.621 1.00 0.00 H new ATOM 407 N LEU A 25 -1.591 6.173 1.384 1.00 0.00 N ATOM 408 CA LEU A 25 -2.033 7.558 1.481 1.00 0.00 C ATOM 409 C LEU A 25 -3.026 7.880 0.380 1.00 0.00 C ATOM 410 O LEU A 25 -4.159 8.281 0.647 1.00 0.00 O ATOM 411 CB LEU A 25 -0.853 8.536 1.472 1.00 0.00 C ATOM 412 CG LEU A 25 0.432 8.013 0.824 1.00 0.00 C ATOM 413 CD1 LEU A 25 1.185 9.142 0.139 1.00 0.00 C ATOM 414 CD2 LEU A 25 1.312 7.334 1.864 1.00 0.00 C ATOM 0 H LEU A 25 -0.680 6.031 0.948 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.536 7.678 2.440 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.159 9.443 0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.631 8.820 2.501 1.00 0.00 H new ATOM 0 HG LEU A 25 0.162 7.277 0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.095 8.750 -0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.555 9.583 -0.633 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.446 9.904 0.874 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.221 6.968 1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.573 8.050 2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.772 6.497 2.307 1.00 0.00 H new ATOM 426 N VAL A 26 -2.613 7.666 -0.847 1.00 0.00 N ATOM 427 CA VAL A 26 -3.483 7.897 -1.997 1.00 0.00 C ATOM 428 C VAL A 26 -4.501 6.769 -2.101 1.00 0.00 C ATOM 429 O VAL A 26 -5.606 6.935 -2.622 1.00 0.00 O ATOM 430 CB VAL A 26 -2.694 7.947 -3.319 1.00 0.00 C ATOM 431 CG1 VAL A 26 -3.323 8.945 -4.279 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.223 8.278 -3.084 1.00 0.00 C ATOM 0 H VAL A 26 -1.679 7.331 -1.084 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.971 8.859 -1.843 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.739 6.955 -3.769 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.752 8.967 -5.207 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.350 8.648 -4.492 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.318 9.937 -3.827 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.699 8.304 -4.039 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.142 9.251 -2.599 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.776 7.516 -2.446 1.00 0.00 H new ATOM 442 N CYS A 27 -4.101 5.617 -1.587 1.00 0.00 N ATOM 443 CA CYS A 27 -4.919 4.433 -1.591 1.00 0.00 C ATOM 444 C CYS A 27 -6.056 4.600 -0.648 1.00 0.00 C ATOM 445 O CYS A 27 -7.198 4.267 -0.963 1.00 0.00 O ATOM 446 CB CYS A 27 -4.107 3.229 -1.153 1.00 0.00 C ATOM 447 SG CYS A 27 -5.085 1.718 -0.880 1.00 0.00 S ATOM 0 H CYS A 27 -3.188 5.485 -1.152 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.290 4.278 -2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.348 3.024 -1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.581 3.477 -0.231 1.00 0.00 H new ATOM 452 N ARG A 28 -5.744 5.108 0.527 1.00 0.00 N ATOM 453 CA ARG A 28 -6.780 5.282 1.490 1.00 0.00 C ATOM 454 C ARG A 28 -7.685 6.428 1.060 1.00 0.00 C ATOM 455 O ARG A 28 -8.865 6.476 1.415 1.00 0.00 O ATOM 456 CB ARG A 28 -6.235 5.482 2.901 1.00 0.00 C ATOM 457 CG ARG A 28 -6.175 4.187 3.700 1.00 0.00 C ATOM 458 CD ARG A 28 -4.799 3.555 3.666 1.00 0.00 C ATOM 459 NE ARG A 28 -3.885 4.210 4.599 1.00 0.00 N ATOM 460 CZ ARG A 28 -3.715 3.830 5.865 1.00 0.00 C ATOM 461 NH1 ARG A 28 -4.402 2.809 6.363 1.00 0.00 N ATOM 462 NH2 ARG A 28 -2.858 4.481 6.641 1.00 0.00 N ATOM 0 H ARG A 28 -4.810 5.395 0.820 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.369 4.366 1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.236 5.914 2.842 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.862 6.201 3.429 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.455 4.387 4.734 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.906 3.483 3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.877 2.497 3.915 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.394 3.616 2.656 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.344 5.006 4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.068 2.307 5.775 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.264 2.526 7.333 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.331 5.271 6.268 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.726 4.192 7.610 1.00 0.00 H new ATOM 476 N LEU A 29 -7.139 7.327 0.236 1.00 0.00 N ATOM 477 CA LEU A 29 -7.925 8.429 -0.290 1.00 0.00 C ATOM 478 C LEU A 29 -9.038 7.850 -1.146 1.00 0.00 C ATOM 479 O LEU A 29 -10.155 8.369 -1.188 1.00 0.00 O ATOM 480 CB LEU A 29 -7.052 9.379 -1.115 1.00 0.00 C ATOM 481 CG LEU A 29 -6.289 10.429 -0.304 1.00 0.00 C ATOM 482 CD1 LEU A 29 -5.560 11.389 -1.230 1.00 0.00 C ATOM 483 CD2 LEU A 29 -7.235 11.186 0.615 1.00 0.00 C ATOM 0 H LEU A 29 -6.167 7.308 -0.074 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.346 9.007 0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.333 8.787 -1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.684 9.891 -1.840 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.550 9.918 0.313 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.023 12.129 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.852 10.834 -1.846 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.282 11.893 -1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.674 11.928 1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.998 11.686 0.019 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.712 10.487 1.302 1.00 0.00 H new ATOM 495 N VAL A 30 -8.717 6.737 -1.800 1.00 0.00 N ATOM 496 CA VAL A 30 -9.671 6.025 -2.634 1.00 0.00 C ATOM 497 C VAL A 30 -10.514 5.081 -1.778 1.00 0.00 C ATOM 498 O VAL A 30 -11.644 4.746 -2.135 1.00 0.00 O ATOM 499 CB VAL A 30 -8.962 5.225 -3.750 1.00 0.00 C ATOM 500 CG1 VAL A 30 -9.912 4.229 -4.403 1.00 0.00 C ATOM 501 CG2 VAL A 30 -8.380 6.170 -4.789 1.00 0.00 C ATOM 0 H VAL A 30 -7.792 6.308 -1.765 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.317 6.765 -3.106 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.148 4.660 -3.296 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -9.384 3.681 -5.184 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.277 3.529 -3.652 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.755 4.764 -4.841 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.884 5.592 -5.569 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -9.181 6.763 -5.231 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.658 6.833 -4.313 1.00 0.00 H new ATOM 511 N LEU A 31 -9.961 4.668 -0.639 1.00 0.00 N ATOM 512 CA LEU A 31 -10.667 3.776 0.277 1.00 0.00 C ATOM 513 C LEU A 31 -12.027 4.362 0.618 1.00 0.00 C ATOM 514 O LEU A 31 -13.034 3.655 0.667 1.00 0.00 O ATOM 515 CB LEU A 31 -9.837 3.549 1.550 1.00 0.00 C ATOM 516 CG LEU A 31 -10.635 3.360 2.845 1.00 0.00 C ATOM 517 CD1 LEU A 31 -9.894 2.436 3.800 1.00 0.00 C ATOM 518 CD2 LEU A 31 -10.903 4.705 3.505 1.00 0.00 C ATOM 0 H LEU A 31 -9.027 4.937 -0.329 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.813 2.811 -0.207 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.211 2.669 1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.167 4.399 1.680 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.591 2.900 2.596 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.476 2.314 4.713 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.751 1.464 3.328 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.923 2.867 4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.471 4.553 4.423 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.956 5.190 3.740 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -11.475 5.336 2.825 1.00 0.00 H new ATOM 530 N ARG A 32 -12.042 5.668 0.829 1.00 0.00 N ATOM 531 CA ARG A 32 -13.274 6.379 1.140 1.00 0.00 C ATOM 532 C ARG A 32 -14.310 6.119 0.050 1.00 0.00 C ATOM 533 O ARG A 32 -15.508 6.059 0.318 1.00 0.00 O ATOM 534 CB ARG A 32 -13.000 7.879 1.273 1.00 0.00 C ATOM 535 CG ARG A 32 -14.020 8.616 2.128 1.00 0.00 C ATOM 536 CD ARG A 32 -15.016 9.383 1.274 1.00 0.00 C ATOM 537 NE ARG A 32 -16.345 8.781 1.320 1.00 0.00 N ATOM 538 CZ ARG A 32 -17.160 8.869 2.367 1.00 0.00 C ATOM 539 NH1 ARG A 32 -16.799 9.557 3.443 1.00 0.00 N ATOM 540 NH2 ARG A 32 -18.342 8.268 2.338 1.00 0.00 N ATOM 0 H ARG A 32 -11.212 6.260 0.791 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.665 6.016 2.090 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.009 8.021 1.703 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.983 8.325 0.279 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.553 7.902 2.756 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.505 9.306 2.796 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -15.072 10.415 1.620 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.665 9.411 0.242 1.00 0.00 H new ATOM 0 HE ARG A 32 -16.667 8.263 0.502 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -15.892 10.022 3.470 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.429 9.621 4.243 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -18.625 7.739 1.513 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.968 8.335 3.141 1.00 0.00 H new ATOM 554 N CYS A 33 -13.806 5.945 -1.174 1.00 0.00 N ATOM 555 CA CYS A 33 -14.618 5.659 -2.367 1.00 0.00 C ATOM 556 C CYS A 33 -16.125 5.781 -2.111 1.00 0.00 C ATOM 557 O CYS A 33 -16.739 6.793 -2.453 1.00 0.00 O ATOM 558 CB CYS A 33 -14.258 4.257 -2.885 1.00 0.00 C ATOM 559 SG CYS A 33 -15.504 3.463 -3.957 1.00 0.00 S ATOM 0 H CYS A 33 -12.807 5.999 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.386 6.410 -3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -13.321 4.324 -3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -14.077 3.609 -2.028 1.00 0.00 H new ATOM 564 N SER A 34 -16.716 4.745 -1.521 1.00 0.00 N ATOM 565 CA SER A 34 -18.150 4.737 -1.234 1.00 0.00 C ATOM 566 C SER A 34 -18.600 6.042 -0.579 1.00 0.00 C ATOM 567 O SER A 34 -19.825 6.260 -0.476 1.00 0.00 O ATOM 568 CB SER A 34 -18.506 3.555 -0.329 1.00 0.00 C ATOM 569 OG SER A 34 -19.845 3.142 -0.535 1.00 0.00 O ATOM 570 OXT SER A 34 -17.725 6.837 -0.177 1.00 0.00 O ATOM 0 H SER A 34 -16.225 3.899 -1.232 1.00 0.00 H new ATOM 0 HA SER A 34 -18.673 4.636 -2.185 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.831 2.723 -0.529 1.00 0.00 H new ATOM 0 HB3 SER A 34 -18.365 3.836 0.715 1.00 0.00 H new ATOM 0 HG SER A 34 -20.048 2.385 0.053 1.00 0.00 H new