USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 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 TYR N :NH3+ 144:sc= 0.0576 (180deg=-0.23) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -2.56 K(o=-2.6,f=-8.5!) USER MOD Single : A 26 MET CE :methyl 157:sc= -8.62! (180deg=-10.1!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.118 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.022 13.883 1.288 1.00 0.00 N ATOM 2 CA TYR A 1 -1.734 13.138 1.187 1.00 0.00 C ATOM 3 C TYR A 1 -1.873 11.970 0.203 1.00 0.00 C ATOM 4 O TYR A 1 -2.965 11.553 -0.128 1.00 0.00 O ATOM 5 CB TYR A 1 -1.463 12.624 2.602 1.00 0.00 C ATOM 6 CG TYR A 1 -0.450 13.516 3.283 1.00 0.00 C ATOM 7 CD1 TYR A 1 -0.576 14.909 3.209 1.00 0.00 C ATOM 8 CD2 TYR A 1 0.616 12.949 3.994 1.00 0.00 C ATOM 9 CE1 TYR A 1 0.362 15.733 3.843 1.00 0.00 C ATOM 10 CE2 TYR A 1 1.553 13.772 4.627 1.00 0.00 C ATOM 11 CZ TYR A 1 1.426 15.165 4.553 1.00 0.00 C ATOM 12 OH TYR A 1 2.351 15.977 5.181 1.00 0.00 O ATOM 0 H1 TYR A 1 -3.158 14.210 2.266 1.00 0.00 H new ATOM 0 H2 TYR A 1 -3.000 14.703 0.648 1.00 0.00 H new ATOM 0 H3 TYR A 1 -3.808 13.256 1.020 1.00 0.00 H new ATOM 0 HA TYR A 1 -0.921 13.764 0.820 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -2.389 12.605 3.176 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -1.092 11.600 2.562 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -1.397 15.348 2.662 1.00 0.00 H new ATOM 0 HD2 TYR A 1 0.714 11.875 4.053 1.00 0.00 H new ATOM 0 HE1 TYR A 1 0.264 16.807 3.784 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.375 13.333 5.173 1.00 0.00 H new ATOM 0 HH TYR A 1 3.023 15.422 5.629 1.00 0.00 H new ATOM 22 N GLY A 2 -0.774 11.441 -0.263 1.00 0.00 N ATOM 23 CA GLY A 2 -0.840 10.301 -1.224 1.00 0.00 C ATOM 24 C GLY A 2 -0.862 8.982 -0.450 1.00 0.00 C ATOM 25 O GLY A 2 -1.559 8.842 0.535 1.00 0.00 O ATOM 0 H GLY A 2 0.168 11.749 -0.020 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.732 10.386 -1.844 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.019 10.327 -1.895 1.00 0.00 H new ATOM 29 N CYS A 3 -0.104 8.011 -0.885 1.00 0.00 N ATOM 30 CA CYS A 3 -0.086 6.703 -0.169 1.00 0.00 C ATOM 31 C CYS A 3 -1.497 6.112 -0.113 1.00 0.00 C ATOM 32 O CYS A 3 -2.041 5.875 0.948 1.00 0.00 O ATOM 33 CB CYS A 3 0.411 7.031 1.239 1.00 0.00 C ATOM 34 SG CYS A 3 0.672 5.493 2.159 1.00 0.00 S ATOM 0 H CYS A 3 0.502 8.067 -1.703 1.00 0.00 H new ATOM 0 HA CYS A 3 0.548 5.968 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.341 7.598 1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.315 7.658 1.756 1.00 0.00 H new ATOM 39 N LEU A 4 -2.095 5.878 -1.248 1.00 0.00 N ATOM 40 CA LEU A 4 -3.466 5.310 -1.272 1.00 0.00 C ATOM 41 C LEU A 4 -3.520 4.168 -2.291 1.00 0.00 C ATOM 42 O LEU A 4 -3.182 4.332 -3.445 1.00 0.00 O ATOM 43 CB LEU A 4 -4.349 6.515 -1.666 1.00 0.00 C ATOM 44 CG LEU A 4 -5.473 6.117 -2.632 1.00 0.00 C ATOM 45 CD1 LEU A 4 -6.826 6.274 -1.939 1.00 0.00 C ATOM 46 CD2 LEU A 4 -5.430 7.028 -3.861 1.00 0.00 C ATOM 0 H LEU A 4 -1.687 6.058 -2.165 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.797 4.875 -0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.783 6.955 -0.768 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.729 7.282 -2.129 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.338 5.079 -2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.622 5.991 -2.627 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.861 5.631 -1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.961 7.312 -1.635 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.227 6.748 -4.550 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.566 8.064 -3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.466 6.922 -4.359 1.00 0.00 H new ATOM 58 N ASP A 5 -3.948 3.010 -1.868 1.00 0.00 N ATOM 59 CA ASP A 5 -4.028 1.857 -2.804 1.00 0.00 C ATOM 60 C ASP A 5 -4.901 2.213 -4.011 1.00 0.00 C ATOM 61 O ASP A 5 -5.448 3.296 -4.094 1.00 0.00 O ATOM 62 CB ASP A 5 -4.667 0.740 -1.982 1.00 0.00 C ATOM 63 CG ASP A 5 -6.038 1.196 -1.476 1.00 0.00 C ATOM 64 OD1 ASP A 5 -6.974 1.179 -2.259 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.131 1.550 -0.311 1.00 0.00 O ATOM 0 H ASP A 5 -4.246 2.814 -0.912 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.054 1.569 -3.200 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.773 -0.158 -2.590 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.025 0.481 -1.140 1.00 0.00 H new ATOM 70 N ARG A 6 -5.036 1.314 -4.948 1.00 0.00 N ATOM 71 CA ARG A 6 -5.873 1.609 -6.149 1.00 0.00 C ATOM 72 C ARG A 6 -6.946 0.530 -6.330 1.00 0.00 C ATOM 73 O ARG A 6 -7.792 0.625 -7.198 1.00 0.00 O ATOM 74 CB ARG A 6 -4.894 1.600 -7.324 1.00 0.00 C ATOM 75 CG ARG A 6 -4.196 2.960 -7.414 1.00 0.00 C ATOM 76 CD ARG A 6 -3.913 3.295 -8.880 1.00 0.00 C ATOM 77 NE ARG A 6 -5.255 3.481 -9.500 1.00 0.00 N ATOM 78 CZ ARG A 6 -5.363 4.003 -10.692 1.00 0.00 C ATOM 79 NH1 ARG A 6 -4.297 4.394 -11.338 1.00 0.00 N ATOM 80 NH2 ARG A 6 -6.541 4.142 -11.235 1.00 0.00 N ATOM 0 H ARG A 6 -4.605 0.390 -4.935 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.398 2.561 -6.063 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.157 0.808 -7.191 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.425 1.389 -8.252 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.823 3.732 -6.968 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.264 2.940 -6.848 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.309 4.198 -8.969 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.361 2.492 -9.369 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.093 3.199 -8.991 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.376 4.292 -10.911 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.386 4.801 -12.269 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.374 3.843 -10.729 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.629 4.549 -12.166 1.00 0.00 H new ATOM 94 N ILE A 7 -6.927 -0.487 -5.515 1.00 0.00 N ATOM 95 CA ILE A 7 -7.959 -1.560 -5.640 1.00 0.00 C ATOM 96 C ILE A 7 -8.377 -2.042 -4.248 1.00 0.00 C ATOM 97 O ILE A 7 -7.867 -1.582 -3.245 1.00 0.00 O ATOM 98 CB ILE A 7 -7.292 -2.686 -6.437 1.00 0.00 C ATOM 99 CG1 ILE A 7 -5.896 -2.967 -5.871 1.00 0.00 C ATOM 100 CG2 ILE A 7 -7.177 -2.267 -7.904 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.172 -3.980 -6.762 1.00 0.00 C ATOM 0 H ILE A 7 -6.245 -0.624 -4.769 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.862 -1.209 -6.140 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.896 -3.590 -6.361 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.323 -2.042 -5.816 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.976 -3.354 -4.855 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.703 -3.066 -8.474 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.172 -2.075 -8.307 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.575 -1.362 -7.978 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.180 -4.177 -6.356 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.742 -4.909 -6.795 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.078 -3.576 -7.770 1.00 0.00 H new ATOM 113 N PHE A 8 -9.305 -2.955 -4.175 1.00 0.00 N ATOM 114 CA PHE A 8 -9.754 -3.451 -2.843 1.00 0.00 C ATOM 115 C PHE A 8 -9.079 -4.784 -2.512 1.00 0.00 C ATOM 116 O PHE A 8 -9.046 -5.209 -1.376 1.00 0.00 O ATOM 117 CB PHE A 8 -11.268 -3.632 -2.979 1.00 0.00 C ATOM 118 CG PHE A 8 -11.559 -4.862 -3.808 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.452 -6.134 -3.232 1.00 0.00 C ATOM 120 CD2 PHE A 8 -11.937 -4.732 -5.151 1.00 0.00 C ATOM 121 CE1 PHE A 8 -11.724 -7.275 -3.996 1.00 0.00 C ATOM 122 CE2 PHE A 8 -12.208 -5.874 -5.915 1.00 0.00 C ATOM 123 CZ PHE A 8 -12.102 -7.145 -5.338 1.00 0.00 C ATOM 0 H PHE A 8 -9.771 -3.379 -4.977 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.495 -2.762 -2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.723 -3.730 -1.993 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.709 -2.752 -3.448 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.159 -6.235 -2.197 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.019 -3.752 -5.597 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -11.642 -8.255 -3.550 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.499 -5.774 -6.950 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.312 -8.025 -5.928 1.00 0.00 H new ATOM 133 N VAL A 9 -8.546 -5.450 -3.497 1.00 0.00 N ATOM 134 CA VAL A 9 -7.880 -6.757 -3.233 1.00 0.00 C ATOM 135 C VAL A 9 -6.499 -6.538 -2.604 1.00 0.00 C ATOM 136 O VAL A 9 -5.768 -7.476 -2.355 1.00 0.00 O ATOM 137 CB VAL A 9 -7.750 -7.414 -4.607 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.645 -6.717 -5.404 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.404 -8.894 -4.430 1.00 0.00 C ATOM 0 H VAL A 9 -8.542 -5.148 -4.471 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.445 -7.375 -2.535 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.693 -7.324 -5.146 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.552 -7.186 -6.384 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.895 -5.663 -5.528 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.700 -6.805 -4.869 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.311 -9.365 -5.408 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.461 -8.985 -3.892 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.194 -9.387 -3.864 1.00 0.00 H new ATOM 149 N CYS A 10 -6.136 -5.311 -2.346 1.00 0.00 N ATOM 150 CA CYS A 10 -4.802 -5.045 -1.733 1.00 0.00 C ATOM 151 C CYS A 10 -4.850 -5.319 -0.233 1.00 0.00 C ATOM 152 O CYS A 10 -3.832 -5.419 0.422 1.00 0.00 O ATOM 153 CB CYS A 10 -4.508 -3.565 -2.060 1.00 0.00 C ATOM 154 SG CYS A 10 -4.178 -2.569 -0.573 1.00 0.00 S ATOM 0 H CYS A 10 -6.703 -4.484 -2.532 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.013 -5.690 -2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.649 -3.509 -2.728 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.357 -3.140 -2.596 1.00 0.00 H new ATOM 159 N THR A 11 -6.018 -5.442 0.320 1.00 0.00 N ATOM 160 CA THR A 11 -6.109 -5.707 1.775 1.00 0.00 C ATOM 161 C THR A 11 -5.698 -7.154 2.064 1.00 0.00 C ATOM 162 O THR A 11 -5.015 -7.433 3.029 1.00 0.00 O ATOM 163 CB THR A 11 -7.574 -5.474 2.142 1.00 0.00 C ATOM 164 OG1 THR A 11 -8.012 -4.246 1.580 1.00 0.00 O ATOM 165 CG2 THR A 11 -7.719 -5.423 3.664 1.00 0.00 C ATOM 0 H THR A 11 -6.910 -5.371 -0.170 1.00 0.00 H new ATOM 0 HA THR A 11 -5.449 -5.063 2.356 1.00 0.00 H new ATOM 0 HB THR A 11 -8.181 -6.290 1.749 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.952 -4.096 1.813 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.764 -5.257 3.925 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.384 -6.367 4.093 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.112 -4.609 4.060 1.00 0.00 H new ATOM 173 N SER A 12 -6.101 -8.073 1.227 1.00 0.00 N ATOM 174 CA SER A 12 -5.721 -9.496 1.448 1.00 0.00 C ATOM 175 C SER A 12 -4.228 -9.673 1.162 1.00 0.00 C ATOM 176 O SER A 12 -3.550 -10.456 1.798 1.00 0.00 O ATOM 177 CB SER A 12 -6.559 -10.291 0.447 1.00 0.00 C ATOM 178 OG SER A 12 -7.780 -10.685 1.063 1.00 0.00 O ATOM 0 H SER A 12 -6.675 -7.899 0.402 1.00 0.00 H new ATOM 0 HA SER A 12 -5.899 -9.826 2.471 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.763 -9.685 -0.436 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.008 -11.169 0.111 1.00 0.00 H new ATOM 0 HG SER A 12 -8.320 -11.194 0.423 1.00 0.00 H new ATOM 184 N TRP A 13 -3.712 -8.940 0.213 1.00 0.00 N ATOM 185 CA TRP A 13 -2.262 -9.044 -0.118 1.00 0.00 C ATOM 186 C TRP A 13 -1.421 -8.722 1.120 1.00 0.00 C ATOM 187 O TRP A 13 -0.581 -9.495 1.536 1.00 0.00 O ATOM 188 CB TRP A 13 -2.031 -7.984 -1.199 1.00 0.00 C ATOM 189 CG TRP A 13 -2.527 -8.479 -2.519 1.00 0.00 C ATOM 190 CD1 TRP A 13 -2.759 -9.775 -2.829 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.851 -7.707 -3.714 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.206 -9.847 -4.137 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.280 -8.599 -4.723 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.814 -6.333 -4.014 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.662 -8.144 -5.986 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.199 -5.871 -5.283 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.621 -6.774 -6.268 1.00 0.00 C ATOM 0 H TRP A 13 -4.236 -8.270 -0.350 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.982 -10.043 -0.452 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.546 -7.062 -0.931 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.969 -7.748 -1.266 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.619 -10.615 -2.165 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.451 -10.717 -4.611 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.487 -5.629 -3.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.987 -8.845 -6.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.170 -4.814 -5.501 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.914 -6.413 -7.243 1.00 0.00 H new ATOM 208 N ALA A 14 -1.643 -7.576 1.704 1.00 0.00 N ATOM 209 CA ALA A 14 -0.861 -7.182 2.911 1.00 0.00 C ATOM 210 C ALA A 14 -0.936 -8.275 3.983 1.00 0.00 C ATOM 211 O ALA A 14 0.049 -8.607 4.612 1.00 0.00 O ATOM 212 CB ALA A 14 -1.528 -5.897 3.409 1.00 0.00 C ATOM 0 H ALA A 14 -2.335 -6.893 1.396 1.00 0.00 H new ATOM 0 HA ALA A 14 0.196 -7.037 2.686 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.010 -5.540 4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.478 -5.136 2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.571 -6.099 3.653 1.00 0.00 H new ATOM 218 N ARG A 15 -2.096 -8.830 4.202 1.00 0.00 N ATOM 219 CA ARG A 15 -2.231 -9.895 5.238 1.00 0.00 C ATOM 220 C ARG A 15 -1.783 -11.250 4.682 1.00 0.00 C ATOM 221 O ARG A 15 -1.834 -12.256 5.361 1.00 0.00 O ATOM 222 CB ARG A 15 -3.720 -9.924 5.586 1.00 0.00 C ATOM 223 CG ARG A 15 -3.890 -9.953 7.106 1.00 0.00 C ATOM 224 CD ARG A 15 -3.831 -8.525 7.658 1.00 0.00 C ATOM 225 NE ARG A 15 -4.157 -8.658 9.106 1.00 0.00 N ATOM 226 CZ ARG A 15 -4.409 -7.593 9.821 1.00 0.00 C ATOM 227 NH1 ARG A 15 -4.369 -6.407 9.272 1.00 0.00 N ATOM 228 NH2 ARG A 15 -4.701 -7.714 11.087 1.00 0.00 N ATOM 0 H ARG A 15 -2.957 -8.593 3.709 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.610 -9.695 6.111 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.218 -9.048 5.171 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.191 -10.800 5.140 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.842 -10.415 7.367 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.106 -10.561 7.558 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.843 -8.087 7.514 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.545 -7.876 7.151 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.184 -9.581 9.540 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.141 -6.310 8.283 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.566 -5.578 9.833 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.732 -8.638 11.517 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.898 -6.884 11.647 1.00 0.00 H new ATOM 242 N LYS A 16 -1.351 -11.287 3.451 1.00 0.00 N ATOM 243 CA LYS A 16 -0.910 -12.584 2.856 1.00 0.00 C ATOM 244 C LYS A 16 0.566 -12.514 2.447 1.00 0.00 C ATOM 245 O LYS A 16 0.995 -13.183 1.527 1.00 0.00 O ATOM 246 CB LYS A 16 -1.796 -12.771 1.626 1.00 0.00 C ATOM 247 CG LYS A 16 -1.768 -14.238 1.192 1.00 0.00 C ATOM 248 CD LYS A 16 -2.658 -15.065 2.122 1.00 0.00 C ATOM 249 CE LYS A 16 -4.114 -14.967 1.662 1.00 0.00 C ATOM 250 NZ LYS A 16 -4.891 -14.704 2.906 1.00 0.00 N ATOM 0 H LYS A 16 -1.284 -10.479 2.832 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.001 -13.411 3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.818 -12.468 1.852 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.447 -12.134 0.813 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.115 -14.330 0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.746 -14.616 1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.335 -16.106 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.565 -14.704 3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.246 -14.164 0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.439 -15.889 1.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.902 -14.624 2.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.751 -15.488 3.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.564 -13.817 3.339 1.00 0.00 H new ATOM 264 N GLY A 17 1.347 -11.714 3.120 1.00 0.00 N ATOM 265 CA GLY A 17 2.791 -11.612 2.760 1.00 0.00 C ATOM 266 C GLY A 17 2.921 -11.250 1.282 1.00 0.00 C ATOM 267 O GLY A 17 3.694 -11.838 0.551 1.00 0.00 O ATOM 0 H GLY A 17 1.050 -11.128 3.901 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.278 -10.855 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.295 -12.558 2.960 1.00 0.00 H new ATOM 271 N PHE A 18 2.168 -10.286 0.836 1.00 0.00 N ATOM 272 CA PHE A 18 2.242 -9.877 -0.595 1.00 0.00 C ATOM 273 C PHE A 18 3.078 -8.604 -0.727 1.00 0.00 C ATOM 274 O PHE A 18 3.713 -8.366 -1.733 1.00 0.00 O ATOM 275 CB PHE A 18 0.795 -9.597 -0.986 1.00 0.00 C ATOM 276 CG PHE A 18 0.549 -10.032 -2.409 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.760 -11.364 -2.785 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.103 -9.100 -3.352 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.525 -11.763 -4.107 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.133 -9.498 -4.673 1.00 0.00 C ATOM 281 CZ PHE A 18 0.078 -10.829 -5.050 1.00 0.00 C ATOM 0 H PHE A 18 1.501 -9.761 1.402 1.00 0.00 H new ATOM 0 HA PHE A 18 2.704 -10.636 -1.227 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.120 -10.126 -0.314 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.581 -8.533 -0.880 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.104 -12.083 -2.056 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.059 -8.073 -3.061 1.00 0.00 H new ATOM 0 HE1 PHE A 18 0.688 -12.790 -4.399 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.478 -8.778 -5.401 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.104 -11.136 -6.069 1.00 0.00 H new ATOM 291 N CYS A 19 3.071 -7.781 0.287 1.00 0.00 N ATOM 292 CA CYS A 19 3.854 -6.514 0.232 1.00 0.00 C ATOM 293 C CYS A 19 5.288 -6.790 -0.225 1.00 0.00 C ATOM 294 O CYS A 19 5.722 -6.313 -1.250 1.00 0.00 O ATOM 295 CB CYS A 19 3.850 -5.978 1.663 1.00 0.00 C ATOM 296 SG CYS A 19 2.163 -5.533 2.145 1.00 0.00 S ATOM 0 H CYS A 19 2.555 -7.933 1.154 1.00 0.00 H new ATOM 0 HA CYS A 19 3.426 -5.803 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.246 -6.731 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.501 -5.107 1.737 1.00 0.00 H new ATOM 301 N ASP A 20 6.026 -7.547 0.538 1.00 0.00 N ATOM 302 CA ASP A 20 7.438 -7.846 0.158 1.00 0.00 C ATOM 303 C ASP A 20 7.494 -8.761 -1.071 1.00 0.00 C ATOM 304 O ASP A 20 8.369 -8.637 -1.904 1.00 0.00 O ATOM 305 CB ASP A 20 8.024 -8.556 1.377 1.00 0.00 C ATOM 306 CG ASP A 20 9.085 -7.666 2.026 1.00 0.00 C ATOM 307 OD1 ASP A 20 10.217 -7.701 1.574 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.746 -6.964 2.966 1.00 0.00 O ATOM 0 H ASP A 20 5.713 -7.973 1.410 1.00 0.00 H new ATOM 0 HA ASP A 20 7.989 -6.943 -0.105 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.235 -8.781 2.094 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.465 -9.507 1.080 1.00 0.00 H new ATOM 313 N VAL A 21 6.579 -9.682 -1.186 1.00 0.00 N ATOM 314 CA VAL A 21 6.598 -10.604 -2.360 1.00 0.00 C ATOM 315 C VAL A 21 6.248 -9.846 -3.644 1.00 0.00 C ATOM 316 O VAL A 21 6.937 -9.940 -4.640 1.00 0.00 O ATOM 317 CB VAL A 21 5.534 -11.659 -2.055 1.00 0.00 C ATOM 318 CG1 VAL A 21 5.333 -12.549 -3.284 1.00 0.00 C ATOM 319 CG2 VAL A 21 5.991 -12.517 -0.874 1.00 0.00 C ATOM 0 H VAL A 21 5.821 -9.838 -0.522 1.00 0.00 H new ATOM 0 HA VAL A 21 7.582 -11.048 -2.515 1.00 0.00 H new ATOM 0 HB VAL A 21 4.594 -11.167 -1.804 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.575 -13.302 -3.068 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.008 -11.938 -4.126 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.273 -13.042 -3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.233 -13.269 -0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.930 -13.010 -1.124 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.136 -11.884 0.001 1.00 0.00 H new ATOM 329 N ARG A 22 5.177 -9.104 -3.628 1.00 0.00 N ATOM 330 CA ARG A 22 4.771 -8.345 -4.847 1.00 0.00 C ATOM 331 C ARG A 22 5.194 -6.874 -4.734 1.00 0.00 C ATOM 332 O ARG A 22 4.912 -6.079 -5.607 1.00 0.00 O ATOM 333 CB ARG A 22 3.248 -8.466 -4.900 1.00 0.00 C ATOM 334 CG ARG A 22 2.782 -8.361 -6.353 1.00 0.00 C ATOM 335 CD ARG A 22 2.367 -9.744 -6.861 1.00 0.00 C ATOM 336 NE ARG A 22 2.794 -9.776 -8.289 1.00 0.00 N ATOM 337 CZ ARG A 22 2.861 -10.912 -8.931 1.00 0.00 C ATOM 338 NH1 ARG A 22 2.554 -12.029 -8.328 1.00 0.00 N ATOM 339 NH2 ARG A 22 3.235 -10.932 -10.182 1.00 0.00 N ATOM 0 H ARG A 22 4.562 -8.989 -2.822 1.00 0.00 H new ATOM 0 HA ARG A 22 5.243 -8.735 -5.748 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.932 -9.418 -4.473 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.788 -7.680 -4.301 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.943 -7.669 -6.427 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.583 -7.960 -6.974 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.849 -10.536 -6.287 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.291 -9.892 -6.768 1.00 0.00 H new ATOM 0 HE ARG A 22 3.035 -8.908 -8.767 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.260 -12.017 -7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.608 -12.913 -8.834 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.474 -10.062 -10.657 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.288 -11.818 -10.684 1.00 0.00 H new ATOM 353 N GLN A 23 5.851 -6.522 -3.654 1.00 0.00 N ATOM 354 CA GLN A 23 6.306 -5.108 -3.430 1.00 0.00 C ATOM 355 C GLN A 23 6.408 -4.316 -4.739 1.00 0.00 C ATOM 356 O GLN A 23 5.749 -3.311 -4.920 1.00 0.00 O ATOM 357 CB GLN A 23 7.692 -5.245 -2.801 1.00 0.00 C ATOM 358 CG GLN A 23 8.201 -3.868 -2.374 1.00 0.00 C ATOM 359 CD GLN A 23 9.156 -3.326 -3.438 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.729 -2.889 -4.489 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.442 -3.335 -3.210 1.00 0.00 N ATOM 0 H GLN A 23 6.097 -7.167 -2.903 1.00 0.00 H new ATOM 0 HA GLN A 23 5.597 -4.564 -2.805 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.647 -5.910 -1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.383 -5.694 -3.514 1.00 0.00 H new ATOM 0 HG2 GLN A 23 7.363 -3.184 -2.240 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.712 -3.939 -1.414 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.801 -3.701 -2.328 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.087 -2.976 -3.913 1.00 0.00 H new ATOM 370 N ARG A 24 7.236 -4.756 -5.644 1.00 0.00 N ATOM 371 CA ARG A 24 7.395 -4.027 -6.935 1.00 0.00 C ATOM 372 C ARG A 24 6.029 -3.659 -7.525 1.00 0.00 C ATOM 373 O ARG A 24 5.827 -2.563 -8.010 1.00 0.00 O ATOM 374 CB ARG A 24 8.128 -5.005 -7.852 1.00 0.00 C ATOM 375 CG ARG A 24 8.504 -4.301 -9.157 1.00 0.00 C ATOM 376 CD ARG A 24 9.182 -2.966 -8.843 1.00 0.00 C ATOM 377 NE ARG A 24 10.228 -3.292 -7.835 1.00 0.00 N ATOM 378 CZ ARG A 24 10.745 -2.346 -7.097 1.00 0.00 C ATOM 379 NH1 ARG A 24 10.341 -1.111 -7.235 1.00 0.00 N ATOM 380 NH2 ARG A 24 11.664 -2.635 -6.217 1.00 0.00 N ATOM 0 H ARG A 24 7.812 -5.592 -5.546 1.00 0.00 H new ATOM 0 HA ARG A 24 7.940 -3.092 -6.809 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.024 -5.380 -7.358 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.495 -5.867 -8.061 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.173 -4.931 -9.742 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.613 -4.134 -9.762 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.621 -2.526 -9.739 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.467 -2.243 -8.450 1.00 0.00 H new ATOM 0 HE ARG A 24 10.542 -4.256 -7.720 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.620 -0.884 -7.920 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.746 -0.374 -6.658 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.978 -3.599 -6.106 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.068 -1.897 -5.640 1.00 0.00 H new ATOM 394 N LEU A 25 5.094 -4.566 -7.494 1.00 0.00 N ATOM 395 CA LEU A 25 3.746 -4.266 -8.060 1.00 0.00 C ATOM 396 C LEU A 25 2.808 -3.753 -6.965 1.00 0.00 C ATOM 397 O LEU A 25 1.939 -2.945 -7.210 1.00 0.00 O ATOM 398 CB LEU A 25 3.245 -5.600 -8.610 1.00 0.00 C ATOM 399 CG LEU A 25 1.764 -5.476 -8.966 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.526 -6.036 -10.369 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.928 -6.266 -7.957 1.00 0.00 C ATOM 0 H LEU A 25 5.203 -5.501 -7.102 1.00 0.00 H new ATOM 0 HA LEU A 25 3.785 -3.493 -8.828 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.820 -5.882 -9.492 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.388 -6.388 -7.871 1.00 0.00 H new ATOM 0 HG LEU A 25 1.473 -4.426 -8.939 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.469 -5.947 -10.622 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.120 -5.475 -11.090 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.818 -7.086 -10.396 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.128 -6.177 -8.211 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.221 -7.316 -7.984 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.095 -5.869 -6.956 1.00 0.00 H new ATOM 413 N MET A 26 2.970 -4.226 -5.762 1.00 0.00 N ATOM 414 CA MET A 26 2.081 -3.775 -4.651 1.00 0.00 C ATOM 415 C MET A 26 2.554 -2.429 -4.081 1.00 0.00 C ATOM 416 O MET A 26 2.105 -2.001 -3.036 1.00 0.00 O ATOM 417 CB MET A 26 2.186 -4.878 -3.596 1.00 0.00 C ATOM 418 CG MET A 26 0.826 -5.078 -2.922 1.00 0.00 C ATOM 419 SD MET A 26 1.033 -6.066 -1.420 1.00 0.00 S ATOM 420 CE MET A 26 -0.481 -5.530 -0.583 1.00 0.00 C ATOM 0 H MET A 26 3.681 -4.908 -5.497 1.00 0.00 H new ATOM 0 HA MET A 26 1.055 -3.620 -4.985 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.513 -5.808 -4.060 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.936 -4.612 -2.851 1.00 0.00 H new ATOM 0 HG2 MET A 26 0.385 -4.112 -2.676 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.140 -5.577 -3.606 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.777 -6.281 0.150 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.301 -4.581 -0.078 1.00 0.00 H new ATOM 0 HE3 MET A 26 -1.278 -5.405 -1.316 1.00 0.00 H new ATOM 430 N LYS A 27 3.449 -1.755 -4.756 1.00 0.00 N ATOM 431 CA LYS A 27 3.935 -0.438 -4.241 1.00 0.00 C ATOM 432 C LYS A 27 3.116 0.712 -4.841 1.00 0.00 C ATOM 433 O LYS A 27 2.993 1.768 -4.253 1.00 0.00 O ATOM 434 CB LYS A 27 5.397 -0.346 -4.687 1.00 0.00 C ATOM 435 CG LYS A 27 5.468 -0.269 -6.215 1.00 0.00 C ATOM 436 CD LYS A 27 5.849 1.150 -6.641 1.00 0.00 C ATOM 437 CE LYS A 27 6.729 1.084 -7.893 1.00 0.00 C ATOM 438 NZ LYS A 27 7.653 2.246 -7.777 1.00 0.00 N ATOM 0 H LYS A 27 3.863 -2.057 -5.638 1.00 0.00 H new ATOM 0 HA LYS A 27 3.834 -0.363 -3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.867 0.534 -4.247 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.951 -1.215 -4.331 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.202 -0.982 -6.591 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.506 -0.543 -6.648 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.952 1.734 -6.844 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.382 1.653 -5.834 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.280 0.145 -7.939 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.129 1.146 -8.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.288 2.268 -8.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.101 3.127 -7.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.216 2.156 -6.907 1.00 0.00 H new ATOM 452 N ARG A 28 2.568 0.523 -6.011 1.00 0.00 N ATOM 453 CA ARG A 28 1.776 1.612 -6.650 1.00 0.00 C ATOM 454 C ARG A 28 0.270 1.390 -6.464 1.00 0.00 C ATOM 455 O ARG A 28 -0.531 2.226 -6.829 1.00 0.00 O ATOM 456 CB ARG A 28 2.138 1.526 -8.131 1.00 0.00 C ATOM 457 CG ARG A 28 3.055 2.686 -8.498 1.00 0.00 C ATOM 458 CD ARG A 28 2.269 3.716 -9.312 1.00 0.00 C ATOM 459 NE ARG A 28 3.296 4.641 -9.867 1.00 0.00 N ATOM 460 CZ ARG A 28 3.802 5.585 -9.119 1.00 0.00 C ATOM 461 NH1 ARG A 28 3.443 5.696 -7.868 1.00 0.00 N ATOM 462 NH2 ARG A 28 4.675 6.414 -9.622 1.00 0.00 N ATOM 0 H ARG A 28 2.635 -0.339 -6.552 1.00 0.00 H new ATOM 0 HA ARG A 28 1.999 2.585 -6.212 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.632 0.577 -8.341 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.234 1.556 -8.740 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.455 3.148 -7.595 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.906 2.323 -9.074 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.699 3.237 -10.108 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.555 4.251 -8.686 1.00 0.00 H new ATOM 0 HE ARG A 28 3.605 4.537 -10.834 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.765 5.044 -7.472 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.840 6.434 -7.287 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.961 6.324 -10.597 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.072 7.152 -9.040 1.00 0.00 H new ATOM 476 N LEU A 29 -0.127 0.275 -5.916 1.00 0.00 N ATOM 477 CA LEU A 29 -1.591 0.026 -5.739 1.00 0.00 C ATOM 478 C LEU A 29 -1.936 -0.289 -4.278 1.00 0.00 C ATOM 479 O LEU A 29 -3.088 -0.462 -3.936 1.00 0.00 O ATOM 480 CB LEU A 29 -1.939 -1.173 -6.638 1.00 0.00 C ATOM 481 CG LEU A 29 -0.700 -2.027 -6.926 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.142 -3.430 -7.339 1.00 0.00 C ATOM 483 CD2 LEU A 29 0.101 -1.391 -8.066 1.00 0.00 C ATOM 0 H LEU A 29 0.488 -0.468 -5.586 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.163 0.913 -6.010 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.701 -1.784 -6.155 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.364 -0.816 -7.576 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.079 -2.086 -6.032 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.264 -4.042 -7.545 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.718 -3.882 -6.532 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.760 -3.368 -8.235 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.983 -1.997 -8.273 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.520 -1.336 -8.960 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.410 -0.386 -7.777 1.00 0.00 H new ATOM 495 N CYS A 30 -0.965 -0.363 -3.407 1.00 0.00 N ATOM 496 CA CYS A 30 -1.283 -0.666 -1.979 1.00 0.00 C ATOM 497 C CYS A 30 -0.136 -0.232 -1.063 1.00 0.00 C ATOM 498 O CYS A 30 0.338 -1.002 -0.252 1.00 0.00 O ATOM 499 CB CYS A 30 -1.467 -2.183 -1.925 1.00 0.00 C ATOM 500 SG CYS A 30 -2.172 -2.662 -0.323 1.00 0.00 S ATOM 0 H CYS A 30 0.024 -0.229 -3.618 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.171 -0.133 -1.639 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.123 -2.508 -2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.508 -2.680 -2.074 1.00 0.00 H new ATOM 505 N PRO A 31 0.265 0.998 -1.220 1.00 0.00 N ATOM 506 CA PRO A 31 1.357 1.550 -0.388 1.00 0.00 C ATOM 507 C PRO A 31 0.841 1.865 1.019 1.00 0.00 C ATOM 508 O PRO A 31 1.569 2.336 1.869 1.00 0.00 O ATOM 509 CB PRO A 31 1.753 2.830 -1.121 1.00 0.00 C ATOM 510 CG PRO A 31 0.536 3.231 -1.897 1.00 0.00 C ATOM 511 CD PRO A 31 -0.256 1.978 -2.179 1.00 0.00 C ATOM 0 HA PRO A 31 2.193 0.862 -0.261 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.047 3.610 -0.419 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.603 2.658 -1.782 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.063 3.943 -1.330 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.820 3.723 -2.828 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.324 2.143 -2.039 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.117 1.642 -3.207 1.00 0.00 H new ATOM 519 N ARG A 32 -0.417 1.617 1.264 1.00 0.00 N ATOM 520 CA ARG A 32 -0.993 1.910 2.608 1.00 0.00 C ATOM 521 C ARG A 32 -0.963 0.655 3.493 1.00 0.00 C ATOM 522 O ARG A 32 -0.993 0.746 4.705 1.00 0.00 O ATOM 523 CB ARG A 32 -2.432 2.370 2.304 1.00 0.00 C ATOM 524 CG ARG A 32 -3.406 1.939 3.412 1.00 0.00 C ATOM 525 CD ARG A 32 -4.317 3.113 3.774 1.00 0.00 C ATOM 526 NE ARG A 32 -3.627 3.777 4.911 1.00 0.00 N ATOM 527 CZ ARG A 32 -4.048 4.926 5.358 1.00 0.00 C ATOM 528 NH1 ARG A 32 -5.101 5.490 4.831 1.00 0.00 N ATOM 529 NH2 ARG A 32 -3.418 5.509 6.341 1.00 0.00 N ATOM 0 H ARG A 32 -1.073 1.223 0.589 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.435 2.666 3.160 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.454 3.455 2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.755 1.952 1.351 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.003 1.091 3.077 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.852 1.610 4.291 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.442 3.794 2.932 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.312 2.771 4.058 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.819 3.330 5.344 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.597 5.031 4.067 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.428 6.390 5.183 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.599 5.065 6.757 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.745 6.409 6.694 1.00 0.00 H new ATOM 543 N SER A 33 -0.911 -0.511 2.909 1.00 0.00 N ATOM 544 CA SER A 33 -0.888 -1.752 3.740 1.00 0.00 C ATOM 545 C SER A 33 0.538 -2.297 3.860 1.00 0.00 C ATOM 546 O SER A 33 0.785 -3.262 4.556 1.00 0.00 O ATOM 547 CB SER A 33 -1.780 -2.744 2.993 1.00 0.00 C ATOM 548 OG SER A 33 -2.793 -3.220 3.870 1.00 0.00 O ATOM 0 H SER A 33 -0.884 -0.660 1.900 1.00 0.00 H new ATOM 0 HA SER A 33 -1.237 -1.569 4.756 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.231 -2.263 2.125 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.184 -3.578 2.621 1.00 0.00 H new ATOM 0 HG SER A 33 -3.367 -3.855 3.393 1.00 0.00 H new ATOM 554 N CYS A 34 1.479 -1.694 3.185 1.00 0.00 N ATOM 555 CA CYS A 34 2.883 -2.193 3.263 1.00 0.00 C ATOM 556 C CYS A 34 3.841 -1.060 3.645 1.00 0.00 C ATOM 557 O CYS A 34 5.044 -1.224 3.635 1.00 0.00 O ATOM 558 CB CYS A 34 3.203 -2.700 1.859 1.00 0.00 C ATOM 559 SG CYS A 34 1.847 -3.743 1.262 1.00 0.00 S ATOM 0 H CYS A 34 1.338 -0.881 2.585 1.00 0.00 H new ATOM 0 HA CYS A 34 2.994 -2.970 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.352 -1.858 1.183 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.133 -3.268 1.870 1.00 0.00 H new ATOM 564 N ASP A 35 3.319 0.084 3.984 1.00 0.00 N ATOM 565 CA ASP A 35 4.204 1.221 4.370 1.00 0.00 C ATOM 566 C ASP A 35 5.141 1.597 3.216 1.00 0.00 C ATOM 567 O ASP A 35 6.186 2.179 3.425 1.00 0.00 O ATOM 568 CB ASP A 35 5.013 0.703 5.560 1.00 0.00 C ATOM 569 CG ASP A 35 5.387 1.872 6.471 1.00 0.00 C ATOM 570 OD1 ASP A 35 4.641 2.838 6.499 1.00 0.00 O ATOM 571 OD2 ASP A 35 6.412 1.784 7.127 1.00 0.00 O ATOM 0 H ASP A 35 2.319 0.283 4.011 1.00 0.00 H new ATOM 0 HA ASP A 35 3.632 2.116 4.614 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.432 -0.033 6.115 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.914 0.199 5.209 1.00 0.00 H new ATOM 576 N PHE A 36 4.781 1.274 2.003 1.00 0.00 N ATOM 577 CA PHE A 36 5.668 1.626 0.855 1.00 0.00 C ATOM 578 C PHE A 36 5.821 3.147 0.762 1.00 0.00 C ATOM 579 O PHE A 36 6.894 3.656 0.507 1.00 0.00 O ATOM 580 CB PHE A 36 4.969 1.072 -0.388 1.00 0.00 C ATOM 581 CG PHE A 36 4.971 -0.443 -0.351 1.00 0.00 C ATOM 582 CD1 PHE A 36 6.011 -1.138 0.286 1.00 0.00 C ATOM 583 CD2 PHE A 36 3.931 -1.153 -0.960 1.00 0.00 C ATOM 584 CE1 PHE A 36 6.005 -2.537 0.312 1.00 0.00 C ATOM 585 CE2 PHE A 36 3.927 -2.553 -0.934 1.00 0.00 C ATOM 586 CZ PHE A 36 4.963 -3.245 -0.298 1.00 0.00 C ATOM 0 H PHE A 36 3.919 0.786 1.758 1.00 0.00 H new ATOM 0 HA PHE A 36 6.669 1.210 0.965 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.945 1.442 -0.435 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.476 1.423 -1.287 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.816 -0.593 0.756 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.130 -0.621 -1.451 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.805 -3.071 0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.123 -3.099 -1.405 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.959 -4.325 -0.278 1.00 0.00 H new ATOM 596 N CYS A 37 4.761 3.877 0.979 1.00 0.00 N ATOM 597 CA CYS A 37 4.857 5.364 0.911 1.00 0.00 C ATOM 598 C CYS A 37 5.619 5.895 2.129 1.00 0.00 C ATOM 599 O CYS A 37 6.126 5.133 2.928 1.00 0.00 O ATOM 600 CB CYS A 37 3.410 5.857 0.928 1.00 0.00 C ATOM 601 SG CYS A 37 2.658 5.465 2.526 1.00 0.00 S ATOM 602 OXT CYS A 37 5.716 7.183 2.309 1.00 0.00 O ATOM 0 H CYS A 37 3.835 3.510 1.200 1.00 0.00 H new ATOM 0 HA CYS A 37 5.391 5.705 0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.379 6.932 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.845 5.387 0.123 1.00 0.00 H new TER 608 CYS A 37