USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 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+ 152:sc= 0.574 (180deg=0.18) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0062 USER MOD Single : A 12 SER OG : rot -150:sc= 0.116 USER MOD Single : A 16 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0472) USER MOD Single : A 23 GLN : amide:sc= -0.0261 X(o=-0.026,f=-0.026) USER MOD Single : A 26 MET CE :methyl -118:sc= -5.36! (180deg=-10.9!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 145:sc= -0.324 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 4.018 11.167 3.403 1.00 0.00 N ATOM 2 CA TYR A 1 2.653 10.578 3.514 1.00 0.00 C ATOM 3 C TYR A 1 1.713 11.219 2.490 1.00 0.00 C ATOM 4 O TYR A 1 1.251 12.330 2.667 1.00 0.00 O ATOM 5 CB TYR A 1 2.201 10.897 4.938 1.00 0.00 C ATOM 6 CG TYR A 1 3.091 10.176 5.924 1.00 0.00 C ATOM 7 CD1 TYR A 1 3.016 8.783 6.046 1.00 0.00 C ATOM 8 CD2 TYR A 1 3.992 10.901 6.713 1.00 0.00 C ATOM 9 CE1 TYR A 1 3.841 8.116 6.958 1.00 0.00 C ATOM 10 CE2 TYR A 1 4.817 10.233 7.626 1.00 0.00 C ATOM 11 CZ TYR A 1 4.741 8.841 7.748 1.00 0.00 C ATOM 12 OH TYR A 1 5.555 8.182 8.648 1.00 0.00 O ATOM 0 H1 TYR A 1 4.495 11.114 4.326 1.00 0.00 H new ATOM 0 H2 TYR A 1 4.569 10.637 2.698 1.00 0.00 H new ATOM 0 H3 TYR A 1 3.944 12.162 3.108 1.00 0.00 H new ATOM 0 HA TYR A 1 2.647 9.506 3.316 1.00 0.00 H new ATOM 0 HB2 TYR A 1 2.244 11.972 5.112 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.164 10.593 5.078 1.00 0.00 H new ATOM 0 HD1 TYR A 1 2.322 8.224 5.436 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.051 11.975 6.617 1.00 0.00 H new ATOM 0 HE1 TYR A 1 3.784 7.042 7.053 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.512 10.792 8.236 1.00 0.00 H new ATOM 0 HH TYR A 1 6.120 8.832 9.115 1.00 0.00 H new ATOM 22 N GLY A 2 1.428 10.529 1.422 1.00 0.00 N ATOM 23 CA GLY A 2 0.520 11.096 0.385 1.00 0.00 C ATOM 24 C GLY A 2 0.320 10.071 -0.733 1.00 0.00 C ATOM 25 O GLY A 2 0.887 10.185 -1.801 1.00 0.00 O ATOM 0 H GLY A 2 1.785 9.595 1.221 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.440 11.356 0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.943 12.015 -0.021 1.00 0.00 H new ATOM 29 N CYS A 3 -0.481 9.069 -0.494 1.00 0.00 N ATOM 30 CA CYS A 3 -0.716 8.036 -1.542 1.00 0.00 C ATOM 31 C CYS A 3 -1.976 7.233 -1.215 1.00 0.00 C ATOM 32 O CYS A 3 -2.597 7.427 -0.189 1.00 0.00 O ATOM 33 CB CYS A 3 0.517 7.136 -1.496 1.00 0.00 C ATOM 34 SG CYS A 3 1.623 7.560 -2.863 1.00 0.00 S ATOM 0 H CYS A 3 -0.983 8.921 0.382 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.863 8.475 -2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.034 7.258 -0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.220 6.090 -1.566 1.00 0.00 H new ATOM 39 N LEU A 4 -2.357 6.332 -2.078 1.00 0.00 N ATOM 40 CA LEU A 4 -3.576 5.519 -1.813 1.00 0.00 C ATOM 41 C LEU A 4 -3.678 4.374 -2.818 1.00 0.00 C ATOM 42 O LEU A 4 -2.999 4.348 -3.824 1.00 0.00 O ATOM 43 CB LEU A 4 -4.748 6.484 -1.982 1.00 0.00 C ATOM 44 CG LEU A 4 -4.651 7.168 -3.348 1.00 0.00 C ATOM 45 CD1 LEU A 4 -6.019 7.150 -4.033 1.00 0.00 C ATOM 46 CD2 LEU A 4 -4.195 8.618 -3.165 1.00 0.00 C ATOM 0 H LEU A 4 -1.877 6.124 -2.954 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.560 5.070 -0.820 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.692 5.945 -1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.736 7.230 -1.188 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.929 6.633 -3.965 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.946 7.638 -5.005 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.345 6.119 -4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.743 7.681 -3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.126 9.103 -4.139 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.915 9.150 -2.544 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.218 8.634 -2.682 1.00 0.00 H new ATOM 58 N ASP A 5 -4.524 3.424 -2.545 1.00 0.00 N ATOM 59 CA ASP A 5 -4.681 2.271 -3.472 1.00 0.00 C ATOM 60 C ASP A 5 -5.870 2.501 -4.409 1.00 0.00 C ATOM 61 O ASP A 5 -6.500 3.539 -4.385 1.00 0.00 O ATOM 62 CB ASP A 5 -4.945 1.078 -2.558 1.00 0.00 C ATOM 63 CG ASP A 5 -6.313 1.236 -1.891 1.00 0.00 C ATOM 64 OD1 ASP A 5 -6.920 2.280 -2.069 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.731 0.313 -1.213 1.00 0.00 O ATOM 0 H ASP A 5 -5.117 3.396 -1.716 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.806 2.122 -4.105 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.914 0.153 -3.133 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.165 1.008 -1.800 1.00 0.00 H new ATOM 70 N ARG A 6 -6.180 1.538 -5.233 1.00 0.00 N ATOM 71 CA ARG A 6 -7.329 1.702 -6.171 1.00 0.00 C ATOM 72 C ARG A 6 -8.045 0.364 -6.381 1.00 0.00 C ATOM 73 O ARG A 6 -8.685 0.146 -7.391 1.00 0.00 O ATOM 74 CB ARG A 6 -6.707 2.189 -7.481 1.00 0.00 C ATOM 75 CG ARG A 6 -6.258 3.644 -7.324 1.00 0.00 C ATOM 76 CD ARG A 6 -5.529 4.091 -8.594 1.00 0.00 C ATOM 77 NE ARG A 6 -6.551 4.830 -9.387 1.00 0.00 N ATOM 78 CZ ARG A 6 -6.339 5.092 -10.649 1.00 0.00 C ATOM 79 NH1 ARG A 6 -5.237 4.691 -11.227 1.00 0.00 N ATOM 80 NH2 ARG A 6 -7.230 5.753 -11.337 1.00 0.00 N ATOM 0 H ARG A 6 -5.689 0.646 -5.298 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.073 2.400 -5.788 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.856 1.562 -7.747 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.430 2.106 -8.292 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.121 4.285 -7.142 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.600 3.742 -6.460 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.677 4.729 -8.356 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.142 3.236 -9.148 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.418 5.132 -8.943 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.540 4.172 -10.692 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.074 4.897 -12.213 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.092 6.065 -10.889 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.064 5.958 -12.322 1.00 0.00 H new ATOM 94 N ILE A 7 -7.947 -0.535 -5.439 1.00 0.00 N ATOM 95 CA ILE A 7 -8.628 -1.855 -5.596 1.00 0.00 C ATOM 96 C ILE A 7 -9.279 -2.273 -4.272 1.00 0.00 C ATOM 97 O ILE A 7 -9.666 -1.441 -3.474 1.00 0.00 O ATOM 98 CB ILE A 7 -7.518 -2.830 -5.999 1.00 0.00 C ATOM 99 CG1 ILE A 7 -6.677 -3.184 -4.761 1.00 0.00 C ATOM 100 CG2 ILE A 7 -6.642 -2.174 -7.073 1.00 0.00 C ATOM 101 CD1 ILE A 7 -5.251 -3.565 -5.170 1.00 0.00 C ATOM 0 H ILE A 7 -7.427 -0.414 -4.570 1.00 0.00 H new ATOM 0 HA ILE A 7 -9.425 -1.828 -6.339 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.950 -3.746 -6.403 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.651 -2.335 -4.078 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.141 -4.012 -4.224 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.849 -2.862 -7.366 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.253 -1.933 -7.943 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.201 -1.260 -6.675 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.671 -3.812 -4.281 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.282 -4.428 -5.835 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.784 -2.726 -5.686 1.00 0.00 H new ATOM 113 N PHE A 8 -9.417 -3.549 -4.034 1.00 0.00 N ATOM 114 CA PHE A 8 -10.060 -3.999 -2.762 1.00 0.00 C ATOM 115 C PHE A 8 -9.398 -5.274 -2.217 1.00 0.00 C ATOM 116 O PHE A 8 -9.439 -5.542 -1.033 1.00 0.00 O ATOM 117 CB PHE A 8 -11.515 -4.272 -3.139 1.00 0.00 C ATOM 118 CG PHE A 8 -12.325 -4.499 -1.887 1.00 0.00 C ATOM 119 CD1 PHE A 8 -12.857 -3.409 -1.191 1.00 0.00 C ATOM 120 CD2 PHE A 8 -12.542 -5.801 -1.422 1.00 0.00 C ATOM 121 CE1 PHE A 8 -13.607 -3.620 -0.028 1.00 0.00 C ATOM 122 CE2 PHE A 8 -13.293 -6.013 -0.260 1.00 0.00 C ATOM 123 CZ PHE A 8 -13.825 -4.922 0.437 1.00 0.00 C ATOM 0 H PHE A 8 -9.115 -4.296 -4.659 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.963 -3.250 -1.976 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.921 -3.430 -3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.576 -5.146 -3.788 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.689 -2.405 -1.551 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.130 -6.642 -1.960 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -14.017 -2.778 0.510 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.462 -7.018 0.099 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.404 -5.085 1.334 1.00 0.00 H new ATOM 133 N VAL A 9 -8.798 -6.069 -3.063 1.00 0.00 N ATOM 134 CA VAL A 9 -8.151 -7.324 -2.576 1.00 0.00 C ATOM 135 C VAL A 9 -6.922 -7.007 -1.714 1.00 0.00 C ATOM 136 O VAL A 9 -6.290 -7.894 -1.175 1.00 0.00 O ATOM 137 CB VAL A 9 -7.734 -8.071 -3.842 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.580 -7.328 -4.518 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.283 -9.485 -3.472 1.00 0.00 C ATOM 0 H VAL A 9 -8.728 -5.905 -4.067 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.825 -7.911 -1.952 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.580 -8.126 -4.527 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.283 -7.861 -5.421 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.901 -6.320 -4.781 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.733 -7.272 -3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.985 -10.020 -4.374 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.437 -9.429 -2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.105 -10.015 -2.991 1.00 0.00 H new ATOM 149 N CYS A 10 -6.580 -5.754 -1.586 1.00 0.00 N ATOM 150 CA CYS A 10 -5.394 -5.375 -0.762 1.00 0.00 C ATOM 151 C CYS A 10 -5.301 -6.244 0.495 1.00 0.00 C ATOM 152 O CYS A 10 -4.293 -6.873 0.752 1.00 0.00 O ATOM 153 CB CYS A 10 -5.642 -3.919 -0.378 1.00 0.00 C ATOM 154 SG CYS A 10 -5.559 -2.887 -1.855 1.00 0.00 S ATOM 0 H CYS A 10 -7.072 -4.972 -2.018 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.459 -5.513 -1.305 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.619 -3.818 0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.899 -3.592 0.350 1.00 0.00 H new ATOM 159 N THR A 11 -6.340 -6.280 1.283 1.00 0.00 N ATOM 160 CA THR A 11 -6.306 -7.103 2.526 1.00 0.00 C ATOM 161 C THR A 11 -5.736 -8.494 2.227 1.00 0.00 C ATOM 162 O THR A 11 -4.911 -9.007 2.956 1.00 0.00 O ATOM 163 CB THR A 11 -7.765 -7.204 2.973 1.00 0.00 C ATOM 164 OG1 THR A 11 -8.279 -5.899 3.197 1.00 0.00 O ATOM 165 CG2 THR A 11 -7.849 -8.016 4.268 1.00 0.00 C ATOM 0 H THR A 11 -7.211 -5.775 1.120 1.00 0.00 H new ATOM 0 HA THR A 11 -5.673 -6.662 3.296 1.00 0.00 H new ATOM 0 HB THR A 11 -8.350 -7.699 2.198 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.215 -5.960 3.482 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.889 -8.087 4.586 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.452 -9.017 4.096 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.265 -7.523 5.045 1.00 0.00 H new ATOM 173 N SER A 12 -6.168 -9.106 1.160 1.00 0.00 N ATOM 174 CA SER A 12 -5.651 -10.463 0.817 1.00 0.00 C ATOM 175 C SER A 12 -4.151 -10.397 0.517 1.00 0.00 C ATOM 176 O SER A 12 -3.486 -11.407 0.405 1.00 0.00 O ATOM 177 CB SER A 12 -6.429 -10.882 -0.428 1.00 0.00 C ATOM 178 OG SER A 12 -7.704 -10.252 -0.420 1.00 0.00 O ATOM 0 H SER A 12 -6.856 -8.727 0.510 1.00 0.00 H new ATOM 0 HA SER A 12 -5.780 -11.172 1.634 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.878 -10.603 -1.326 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.546 -11.965 -0.450 1.00 0.00 H new ATOM 0 HG SER A 12 -8.354 -10.822 -0.882 1.00 0.00 H new ATOM 184 N TRP A 13 -3.617 -9.215 0.387 1.00 0.00 N ATOM 185 CA TRP A 13 -2.161 -9.081 0.094 1.00 0.00 C ATOM 186 C TRP A 13 -1.393 -8.756 1.380 1.00 0.00 C ATOM 187 O TRP A 13 -0.414 -9.397 1.708 1.00 0.00 O ATOM 188 CB TRP A 13 -2.064 -7.921 -0.898 1.00 0.00 C ATOM 189 CG TRP A 13 -2.679 -8.323 -2.201 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.056 -9.581 -2.531 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.996 -7.487 -3.351 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.585 -9.568 -3.809 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.570 -8.300 -4.356 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.842 -6.116 -3.615 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.979 -7.770 -5.581 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -3.251 -5.578 -4.846 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.818 -6.403 -5.826 1.00 0.00 C ATOM 0 H TRP A 13 -4.125 -8.335 0.471 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.732 -9.998 -0.309 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.574 -7.044 -0.499 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.021 -7.643 -1.047 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -2.959 -10.452 -1.900 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.943 -10.394 -4.289 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.406 -5.471 -2.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.416 -8.410 -6.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -3.128 -4.522 -5.038 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.131 -5.983 -6.771 1.00 0.00 H new ATOM 208 N ALA A 14 -1.829 -7.766 2.109 1.00 0.00 N ATOM 209 CA ALA A 14 -1.123 -7.402 3.372 1.00 0.00 C ATOM 210 C ALA A 14 -0.922 -8.643 4.247 1.00 0.00 C ATOM 211 O ALA A 14 -0.024 -8.698 5.063 1.00 0.00 O ATOM 212 CB ALA A 14 -2.043 -6.397 4.067 1.00 0.00 C ATOM 0 H ALA A 14 -2.643 -7.193 1.886 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.133 -6.985 3.184 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.592 -6.080 5.007 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.187 -5.529 3.423 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.007 -6.864 4.267 1.00 0.00 H new ATOM 218 N ARG A 15 -1.750 -9.639 4.086 1.00 0.00 N ATOM 219 CA ARG A 15 -1.595 -10.870 4.914 1.00 0.00 C ATOM 220 C ARG A 15 -0.831 -11.943 4.130 1.00 0.00 C ATOM 221 O ARG A 15 -0.521 -12.999 4.647 1.00 0.00 O ATOM 222 CB ARG A 15 -3.024 -11.328 5.226 1.00 0.00 C ATOM 223 CG ARG A 15 -3.608 -12.084 4.029 1.00 0.00 C ATOM 224 CD ARG A 15 -5.129 -12.177 4.176 1.00 0.00 C ATOM 225 NE ARG A 15 -5.375 -13.501 4.816 1.00 0.00 N ATOM 226 CZ ARG A 15 -6.571 -13.809 5.245 1.00 0.00 C ATOM 227 NH1 ARG A 15 -7.553 -12.957 5.118 1.00 0.00 N ATOM 228 NH2 ARG A 15 -6.783 -14.969 5.803 1.00 0.00 N ATOM 0 H ARG A 15 -2.523 -9.655 3.421 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.027 -10.687 5.826 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.024 -11.970 6.107 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.648 -10.465 5.460 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.352 -11.571 3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.176 -13.083 3.970 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.517 -11.364 4.790 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.624 -12.109 3.207 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.609 -14.167 4.919 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.388 -12.049 4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.485 -13.200 5.453 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.016 -15.634 5.904 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.715 -15.211 6.138 1.00 0.00 H new ATOM 242 N LYS A 16 -0.523 -11.680 2.889 1.00 0.00 N ATOM 243 CA LYS A 16 0.223 -12.684 2.077 1.00 0.00 C ATOM 244 C LYS A 16 1.639 -12.177 1.797 1.00 0.00 C ATOM 245 O LYS A 16 2.252 -12.526 0.808 1.00 0.00 O ATOM 246 CB LYS A 16 -0.571 -12.815 0.775 1.00 0.00 C ATOM 247 CG LYS A 16 -1.113 -14.242 0.648 1.00 0.00 C ATOM 248 CD LYS A 16 -1.205 -14.624 -0.831 1.00 0.00 C ATOM 249 CE LYS A 16 -2.675 -14.741 -1.241 1.00 0.00 C ATOM 250 NZ LYS A 16 -3.132 -16.045 -0.683 1.00 0.00 N ATOM 0 H LYS A 16 -0.755 -10.814 2.402 1.00 0.00 H new ATOM 0 HA LYS A 16 0.320 -13.642 2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.394 -12.100 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.066 -12.580 -0.077 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.460 -14.938 1.174 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.096 -14.312 1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.705 -13.873 -1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.692 -15.570 -1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.262 -13.914 -0.842 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.785 -14.716 -2.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.532 -16.628 -1.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.325 -16.542 -0.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.858 -15.877 0.042 1.00 0.00 H new ATOM 264 N GLY A 17 2.161 -11.351 2.663 1.00 0.00 N ATOM 265 CA GLY A 17 3.534 -10.817 2.450 1.00 0.00 C ATOM 266 C GLY A 17 3.610 -10.147 1.079 1.00 0.00 C ATOM 267 O GLY A 17 4.676 -9.950 0.533 1.00 0.00 O ATOM 0 H GLY A 17 1.695 -11.024 3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.783 -10.100 3.232 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.264 -11.624 2.514 1.00 0.00 H new ATOM 271 N PHE A 18 2.488 -9.795 0.517 1.00 0.00 N ATOM 272 CA PHE A 18 2.501 -9.139 -0.821 1.00 0.00 C ATOM 273 C PHE A 18 3.435 -7.927 -0.806 1.00 0.00 C ATOM 274 O PHE A 18 4.310 -7.800 -1.638 1.00 0.00 O ATOM 275 CB PHE A 18 1.059 -8.702 -1.061 1.00 0.00 C ATOM 276 CG PHE A 18 0.600 -9.199 -2.411 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.481 -10.574 -2.645 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.295 -8.285 -3.426 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.055 -11.035 -3.897 1.00 0.00 C ATOM 280 CE2 PHE A 18 -0.131 -8.747 -4.677 1.00 0.00 C ATOM 281 CZ PHE A 18 -0.251 -10.122 -4.912 1.00 0.00 C ATOM 0 H PHE A 18 1.563 -9.933 0.925 1.00 0.00 H new ATOM 0 HA PHE A 18 2.860 -9.806 -1.605 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.413 -9.097 -0.277 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.985 -7.615 -1.017 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.717 -11.278 -1.861 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.388 -7.224 -3.244 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.037 -12.096 -4.079 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.367 -8.043 -5.461 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.580 -10.478 -5.877 1.00 0.00 H new ATOM 291 N CYS A 19 3.263 -7.037 0.135 1.00 0.00 N ATOM 292 CA CYS A 19 4.157 -5.844 0.190 1.00 0.00 C ATOM 293 C CYS A 19 5.583 -6.291 0.529 1.00 0.00 C ATOM 294 O CYS A 19 6.527 -5.532 0.433 1.00 0.00 O ATOM 295 CB CYS A 19 3.586 -4.946 1.292 1.00 0.00 C ATOM 296 SG CYS A 19 2.295 -3.878 0.594 1.00 0.00 S ATOM 0 H CYS A 19 2.549 -7.083 0.862 1.00 0.00 H new ATOM 0 HA CYS A 19 4.201 -5.313 -0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.173 -5.556 2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.379 -4.339 1.728 1.00 0.00 H new ATOM 301 N ASP A 20 5.747 -7.528 0.909 1.00 0.00 N ATOM 302 CA ASP A 20 7.110 -8.032 1.234 1.00 0.00 C ATOM 303 C ASP A 20 7.580 -8.974 0.121 1.00 0.00 C ATOM 304 O ASP A 20 8.744 -9.305 0.017 1.00 0.00 O ATOM 305 CB ASP A 20 6.957 -8.788 2.554 1.00 0.00 C ATOM 306 CG ASP A 20 7.752 -8.070 3.646 1.00 0.00 C ATOM 307 OD1 ASP A 20 7.603 -6.865 3.764 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.497 -8.738 4.345 1.00 0.00 O ATOM 0 H ASP A 20 4.996 -8.211 1.008 1.00 0.00 H new ATOM 0 HA ASP A 20 7.845 -7.232 1.318 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.905 -8.845 2.833 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.314 -9.812 2.443 1.00 0.00 H new ATOM 313 N VAL A 21 6.671 -9.402 -0.714 1.00 0.00 N ATOM 314 CA VAL A 21 7.038 -10.317 -1.833 1.00 0.00 C ATOM 315 C VAL A 21 6.755 -9.632 -3.172 1.00 0.00 C ATOM 316 O VAL A 21 7.644 -9.405 -3.968 1.00 0.00 O ATOM 317 CB VAL A 21 6.129 -11.535 -1.655 1.00 0.00 C ATOM 318 CG1 VAL A 21 6.390 -12.538 -2.779 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.418 -12.192 -0.304 1.00 0.00 C ATOM 0 H VAL A 21 5.682 -9.155 -0.668 1.00 0.00 H new ATOM 0 HA VAL A 21 8.093 -10.590 -1.825 1.00 0.00 H new ATOM 0 HB VAL A 21 5.087 -11.219 -1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.742 -13.405 -2.651 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.183 -12.069 -3.741 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.432 -12.856 -2.748 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.771 -13.060 -0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.461 -12.508 -0.269 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.228 -11.477 0.496 1.00 0.00 H new ATOM 329 N ARG A 22 5.519 -9.296 -3.415 1.00 0.00 N ATOM 330 CA ARG A 22 5.160 -8.616 -4.691 1.00 0.00 C ATOM 331 C ARG A 22 5.381 -7.104 -4.562 1.00 0.00 C ATOM 332 O ARG A 22 5.112 -6.355 -5.477 1.00 0.00 O ATOM 333 CB ARG A 22 3.678 -8.929 -4.904 1.00 0.00 C ATOM 334 CG ARG A 22 3.519 -10.399 -5.299 1.00 0.00 C ATOM 335 CD ARG A 22 3.213 -10.498 -6.795 1.00 0.00 C ATOM 336 NE ARG A 22 4.496 -10.923 -7.424 1.00 0.00 N ATOM 337 CZ ARG A 22 4.687 -10.749 -8.705 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.759 -10.196 -9.438 1.00 0.00 N ATOM 339 NH2 ARG A 22 5.810 -11.127 -9.252 1.00 0.00 N ATOM 0 H ARG A 22 4.738 -9.464 -2.781 1.00 0.00 H new ATOM 0 HA ARG A 22 5.770 -8.955 -5.528 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.117 -8.724 -3.992 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.268 -8.286 -5.682 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.431 -10.949 -5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.715 -10.856 -4.722 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.420 -11.220 -6.989 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.876 -9.541 -7.193 1.00 0.00 H new ATOM 0 HE ARG A 22 5.226 -11.350 -6.854 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.882 -9.898 -9.011 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.911 -10.062 -10.438 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.537 -11.557 -8.680 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.961 -10.992 -10.252 1.00 0.00 H new ATOM 353 N GLN A 23 5.859 -6.667 -3.418 1.00 0.00 N ATOM 354 CA GLN A 23 6.110 -5.208 -3.170 1.00 0.00 C ATOM 355 C GLN A 23 6.286 -4.420 -4.474 1.00 0.00 C ATOM 356 O GLN A 23 5.654 -3.404 -4.684 1.00 0.00 O ATOM 357 CB GLN A 23 7.406 -5.178 -2.359 1.00 0.00 C ATOM 358 CG GLN A 23 7.697 -3.746 -1.909 1.00 0.00 C ATOM 359 CD GLN A 23 8.862 -3.183 -2.724 1.00 0.00 C ATOM 360 OE1 GLN A 23 8.667 -2.355 -3.591 1.00 0.00 O ATOM 361 NE2 GLN A 23 10.074 -3.599 -2.481 1.00 0.00 N ATOM 0 H GLN A 23 6.090 -7.273 -2.630 1.00 0.00 H new ATOM 0 HA GLN A 23 5.268 -4.744 -2.656 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.319 -5.832 -1.491 1.00 0.00 H new ATOM 0 HB3 GLN A 23 8.232 -5.556 -2.961 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.812 -3.124 -2.043 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.941 -3.730 -0.847 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.238 -4.294 -1.753 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.858 -3.229 -3.019 1.00 0.00 H new ATOM 370 N ARG A 24 7.140 -4.876 -5.351 1.00 0.00 N ATOM 371 CA ARG A 24 7.350 -4.142 -6.634 1.00 0.00 C ATOM 372 C ARG A 24 6.003 -3.759 -7.252 1.00 0.00 C ATOM 373 O ARG A 24 5.831 -2.672 -7.768 1.00 0.00 O ATOM 374 CB ARG A 24 8.095 -5.126 -7.537 1.00 0.00 C ATOM 375 CG ARG A 24 8.286 -4.506 -8.922 1.00 0.00 C ATOM 376 CD ARG A 24 8.901 -5.543 -9.866 1.00 0.00 C ATOM 377 NE ARG A 24 10.290 -5.065 -10.113 1.00 0.00 N ATOM 378 CZ ARG A 24 10.995 -5.568 -11.092 1.00 0.00 C ATOM 379 NH1 ARG A 24 10.483 -6.490 -11.862 1.00 0.00 N ATOM 380 NH2 ARG A 24 12.212 -5.148 -11.302 1.00 0.00 N ATOM 0 H ARG A 24 7.699 -5.721 -5.236 1.00 0.00 H new ATOM 0 HA ARG A 24 7.908 -3.216 -6.493 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.063 -5.374 -7.102 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.534 -6.057 -7.618 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.328 -4.164 -9.314 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.933 -3.631 -8.854 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.900 -6.536 -9.416 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.337 -5.614 -10.796 1.00 0.00 H new ATOM 0 HE ARG A 24 10.692 -4.343 -9.516 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.531 -6.819 -11.700 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.035 -6.881 -12.625 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.613 -4.427 -10.702 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.762 -5.540 -12.066 1.00 0.00 H new ATOM 394 N LEU A 25 5.047 -4.646 -7.208 1.00 0.00 N ATOM 395 CA LEU A 25 3.712 -4.336 -7.796 1.00 0.00 C ATOM 396 C LEU A 25 2.839 -3.589 -6.780 1.00 0.00 C ATOM 397 O LEU A 25 2.073 -2.714 -7.132 1.00 0.00 O ATOM 398 CB LEU A 25 3.106 -5.704 -8.131 1.00 0.00 C ATOM 399 CG LEU A 25 1.585 -5.584 -8.246 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.085 -6.483 -9.377 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.940 -6.018 -6.928 1.00 0.00 C ATOM 0 H LEU A 25 5.132 -5.573 -6.790 1.00 0.00 H new ATOM 0 HA LEU A 25 3.785 -3.694 -8.674 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.522 -6.077 -9.067 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.365 -6.426 -7.357 1.00 0.00 H new ATOM 0 HG LEU A 25 1.318 -4.549 -8.460 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.001 -6.397 -9.458 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.545 -6.176 -10.316 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.352 -7.518 -9.164 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.144 -5.933 -7.008 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.208 -7.053 -6.715 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.295 -5.378 -6.121 1.00 0.00 H new ATOM 413 N MET A 26 2.941 -3.931 -5.526 1.00 0.00 N ATOM 414 CA MET A 26 2.109 -3.242 -4.495 1.00 0.00 C ATOM 415 C MET A 26 2.538 -1.779 -4.345 1.00 0.00 C ATOM 416 O MET A 26 1.887 -0.997 -3.679 1.00 0.00 O ATOM 417 CB MET A 26 2.366 -4.013 -3.200 1.00 0.00 C ATOM 418 CG MET A 26 1.278 -5.069 -3.007 1.00 0.00 C ATOM 419 SD MET A 26 -0.253 -4.260 -2.482 1.00 0.00 S ATOM 420 CE MET A 26 -0.389 -5.059 -0.865 1.00 0.00 C ATOM 0 H MET A 26 3.563 -4.656 -5.169 1.00 0.00 H new ATOM 0 HA MET A 26 1.052 -3.231 -4.763 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.346 -4.489 -3.237 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.376 -3.327 -2.353 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.115 -5.614 -3.937 1.00 0.00 H new ATOM 0 HG3 MET A 26 1.592 -5.799 -2.261 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.306 -5.647 -0.826 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.469 -5.713 -0.709 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.412 -4.299 -0.084 1.00 0.00 H new ATOM 430 N LYS A 27 3.626 -1.400 -4.959 1.00 0.00 N ATOM 431 CA LYS A 27 4.094 0.014 -4.852 1.00 0.00 C ATOM 432 C LYS A 27 2.929 0.979 -5.098 1.00 0.00 C ATOM 433 O LYS A 27 2.554 1.747 -4.235 1.00 0.00 O ATOM 434 CB LYS A 27 5.150 0.164 -5.948 1.00 0.00 C ATOM 435 CG LYS A 27 5.847 1.519 -5.806 1.00 0.00 C ATOM 436 CD LYS A 27 6.027 2.149 -7.188 1.00 0.00 C ATOM 437 CE LYS A 27 7.031 3.299 -7.097 1.00 0.00 C ATOM 438 NZ LYS A 27 8.101 2.952 -8.074 1.00 0.00 N ATOM 0 H LYS A 27 4.212 -2.008 -5.531 1.00 0.00 H new ATOM 0 HA LYS A 27 4.493 0.242 -3.864 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.881 -0.642 -5.876 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.684 0.085 -6.930 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.257 2.178 -5.169 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.816 1.392 -5.324 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.379 1.400 -7.898 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.070 2.516 -7.560 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.564 4.252 -7.345 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.433 3.394 -6.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.829 3.695 -8.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.532 2.043 -7.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.690 2.875 -9.026 1.00 0.00 H new ATOM 452 N ARG A 28 2.361 0.949 -6.272 1.00 0.00 N ATOM 453 CA ARG A 28 1.228 1.870 -6.577 1.00 0.00 C ATOM 454 C ARG A 28 -0.117 1.141 -6.468 1.00 0.00 C ATOM 455 O ARG A 28 -1.134 1.746 -6.197 1.00 0.00 O ATOM 456 CB ARG A 28 1.471 2.331 -8.014 1.00 0.00 C ATOM 457 CG ARG A 28 1.286 1.150 -8.967 1.00 0.00 C ATOM 458 CD ARG A 28 2.164 1.349 -10.204 1.00 0.00 C ATOM 459 NE ARG A 28 1.288 2.043 -11.189 1.00 0.00 N ATOM 460 CZ ARG A 28 1.767 2.411 -12.347 1.00 0.00 C ATOM 461 NH1 ARG A 28 3.015 2.168 -12.651 1.00 0.00 N ATOM 462 NH2 ARG A 28 0.997 3.022 -13.205 1.00 0.00 N ATOM 0 H ARG A 28 2.632 0.327 -7.034 1.00 0.00 H new ATOM 0 HA ARG A 28 1.184 2.704 -5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.778 3.132 -8.272 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.478 2.736 -8.112 1.00 0.00 H new ATOM 0 HG2 ARG A 28 1.552 0.219 -8.465 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.240 1.066 -9.260 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.046 1.946 -9.971 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.519 0.395 -10.594 1.00 0.00 H new ATOM 0 HE ARG A 28 0.312 2.231 -10.959 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.619 1.689 -11.983 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.385 2.457 -13.557 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.022 3.212 -12.971 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.370 3.310 -14.110 1.00 0.00 H new ATOM 476 N LEU A 29 -0.137 -0.147 -6.684 1.00 0.00 N ATOM 477 CA LEU A 29 -1.432 -0.888 -6.597 1.00 0.00 C ATOM 478 C LEU A 29 -2.092 -0.640 -5.238 1.00 0.00 C ATOM 479 O LEU A 29 -3.220 -0.195 -5.159 1.00 0.00 O ATOM 480 CB LEU A 29 -1.066 -2.365 -6.756 1.00 0.00 C ATOM 481 CG LEU A 29 -1.552 -2.871 -8.116 1.00 0.00 C ATOM 482 CD1 LEU A 29 -1.398 -4.390 -8.182 1.00 0.00 C ATOM 483 CD2 LEU A 29 -3.025 -2.503 -8.303 1.00 0.00 C ATOM 0 H LEU A 29 0.678 -0.715 -6.915 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.141 -0.565 -7.359 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.013 -2.494 -6.673 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.519 -2.950 -5.956 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.958 -2.410 -8.905 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.745 -4.749 -9.151 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.349 -4.655 -8.051 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.991 -4.850 -7.391 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.370 -2.864 -9.272 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.618 -2.963 -7.512 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.138 -1.420 -8.258 1.00 0.00 H new ATOM 495 N CYS A 30 -1.397 -0.915 -4.170 1.00 0.00 N ATOM 496 CA CYS A 30 -1.985 -0.683 -2.820 1.00 0.00 C ATOM 497 C CYS A 30 -0.877 -0.440 -1.796 1.00 0.00 C ATOM 498 O CYS A 30 -0.525 -1.316 -1.032 1.00 0.00 O ATOM 499 CB CYS A 30 -2.757 -1.956 -2.484 1.00 0.00 C ATOM 500 SG CYS A 30 -4.138 -1.531 -1.399 1.00 0.00 S ATOM 0 H CYS A 30 -0.448 -1.290 -4.173 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.633 0.194 -2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.125 -2.426 -3.396 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.101 -2.677 -1.996 1.00 0.00 H new ATOM 505 N PRO A 31 -0.367 0.756 -1.826 1.00 0.00 N ATOM 506 CA PRO A 31 0.722 1.152 -0.897 1.00 0.00 C ATOM 507 C PRO A 31 0.175 1.328 0.524 1.00 0.00 C ATOM 508 O PRO A 31 0.886 1.180 1.494 1.00 0.00 O ATOM 509 CB PRO A 31 1.188 2.494 -1.454 1.00 0.00 C ATOM 510 CG PRO A 31 0.004 3.034 -2.194 1.00 0.00 C ATOM 511 CD PRO A 31 -0.753 1.848 -2.725 1.00 0.00 C ATOM 0 HA PRO A 31 1.520 0.412 -0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.496 3.168 -0.655 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.045 2.371 -2.116 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.626 3.631 -1.534 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.321 3.686 -3.008 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.829 2.020 -2.707 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.482 1.630 -3.758 1.00 0.00 H new ATOM 519 N ARG A 32 -1.081 1.664 0.642 1.00 0.00 N ATOM 520 CA ARG A 32 -1.692 1.879 1.990 1.00 0.00 C ATOM 521 C ARG A 32 -1.145 0.889 3.030 1.00 0.00 C ATOM 522 O ARG A 32 -0.416 1.263 3.928 1.00 0.00 O ATOM 523 CB ARG A 32 -3.191 1.662 1.776 1.00 0.00 C ATOM 524 CG ARG A 32 -3.974 2.358 2.894 1.00 0.00 C ATOM 525 CD ARG A 32 -3.880 3.874 2.718 1.00 0.00 C ATOM 526 NE ARG A 32 -2.976 4.331 3.809 1.00 0.00 N ATOM 527 CZ ARG A 32 -2.384 5.493 3.728 1.00 0.00 C ATOM 528 NH1 ARG A 32 -2.585 6.262 2.691 1.00 0.00 N ATOM 529 NH2 ARG A 32 -1.592 5.887 4.686 1.00 0.00 N ATOM 0 H ARG A 32 -1.717 1.800 -0.143 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.462 2.871 2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -3.492 2.058 0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.417 0.596 1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.017 2.043 2.872 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.574 2.069 3.866 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.479 4.134 1.738 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.861 4.342 2.796 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.818 3.735 4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.206 5.956 1.942 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.121 7.169 2.631 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.435 5.288 5.497 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.129 6.794 4.624 1.00 0.00 H new ATOM 543 N SER A 33 -1.505 -0.362 2.934 1.00 0.00 N ATOM 544 CA SER A 33 -1.024 -1.363 3.935 1.00 0.00 C ATOM 545 C SER A 33 0.447 -1.126 4.299 1.00 0.00 C ATOM 546 O SER A 33 0.757 -0.540 5.317 1.00 0.00 O ATOM 547 CB SER A 33 -1.193 -2.716 3.246 1.00 0.00 C ATOM 548 OG SER A 33 -2.525 -3.174 3.436 1.00 0.00 O ATOM 0 H SER A 33 -2.112 -0.737 2.205 1.00 0.00 H new ATOM 0 HA SER A 33 -1.581 -1.298 4.869 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.975 -2.625 2.182 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.486 -3.437 3.656 1.00 0.00 H new ATOM 0 HG SER A 33 -2.822 -3.657 2.637 1.00 0.00 H new ATOM 554 N CYS A 34 1.354 -1.593 3.485 1.00 0.00 N ATOM 555 CA CYS A 34 2.810 -1.409 3.802 1.00 0.00 C ATOM 556 C CYS A 34 3.205 0.074 3.781 1.00 0.00 C ATOM 557 O CYS A 34 4.324 0.425 4.097 1.00 0.00 O ATOM 558 CB CYS A 34 3.600 -2.188 2.736 1.00 0.00 C ATOM 559 SG CYS A 34 2.849 -1.998 1.098 1.00 0.00 S ATOM 0 H CYS A 34 1.157 -2.092 2.617 1.00 0.00 H new ATOM 0 HA CYS A 34 3.027 -1.778 4.805 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.630 -1.833 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.634 -3.244 3.004 1.00 0.00 H new ATOM 564 N ASP A 35 2.308 0.946 3.417 1.00 0.00 N ATOM 565 CA ASP A 35 2.655 2.399 3.389 1.00 0.00 C ATOM 566 C ASP A 35 3.879 2.636 2.500 1.00 0.00 C ATOM 567 O ASP A 35 4.748 3.424 2.819 1.00 0.00 O ATOM 568 CB ASP A 35 2.970 2.757 4.842 1.00 0.00 C ATOM 569 CG ASP A 35 2.757 4.256 5.056 1.00 0.00 C ATOM 570 OD1 ASP A 35 1.760 4.767 4.576 1.00 0.00 O ATOM 571 OD2 ASP A 35 3.597 4.868 5.696 1.00 0.00 O ATOM 0 H ASP A 35 1.353 0.720 3.138 1.00 0.00 H new ATOM 0 HA ASP A 35 1.848 3.009 2.983 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.329 2.188 5.515 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.999 2.488 5.079 1.00 0.00 H new ATOM 576 N PHE A 36 3.953 1.958 1.389 1.00 0.00 N ATOM 577 CA PHE A 36 5.118 2.138 0.474 1.00 0.00 C ATOM 578 C PHE A 36 5.345 3.620 0.166 1.00 0.00 C ATOM 579 O PHE A 36 6.432 4.025 -0.197 1.00 0.00 O ATOM 580 CB PHE A 36 4.732 1.385 -0.796 1.00 0.00 C ATOM 581 CG PHE A 36 4.921 -0.109 -0.613 1.00 0.00 C ATOM 582 CD1 PHE A 36 5.620 -0.625 0.493 1.00 0.00 C ATOM 583 CD2 PHE A 36 4.403 -0.982 -1.573 1.00 0.00 C ATOM 584 CE1 PHE A 36 5.792 -2.007 0.627 1.00 0.00 C ATOM 585 CE2 PHE A 36 4.581 -2.358 -1.438 1.00 0.00 C ATOM 586 CZ PHE A 36 5.275 -2.871 -0.340 1.00 0.00 C ATOM 0 H PHE A 36 3.255 1.284 1.073 1.00 0.00 H new ATOM 0 HA PHE A 36 6.044 1.767 0.914 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.693 1.597 -1.048 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.340 1.734 -1.630 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.024 0.045 1.238 1.00 0.00 H new ATOM 0 HD2 PHE A 36 3.863 -0.590 -2.422 1.00 0.00 H new ATOM 0 HE1 PHE A 36 6.324 -2.405 1.478 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.181 -3.029 -2.184 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.412 -3.938 -0.239 1.00 0.00 H new ATOM 596 N CYS A 37 4.336 4.434 0.300 1.00 0.00 N ATOM 597 CA CYS A 37 4.515 5.885 0.006 1.00 0.00 C ATOM 598 C CYS A 37 4.835 6.656 1.289 1.00 0.00 C ATOM 599 O CYS A 37 4.069 6.645 2.232 1.00 0.00 O ATOM 600 CB CYS A 37 3.178 6.340 -0.576 1.00 0.00 C ATOM 601 SG CYS A 37 3.400 6.768 -2.321 1.00 0.00 S ATOM 602 OXT CYS A 37 5.948 7.333 1.363 1.00 0.00 O ATOM 0 H CYS A 37 3.400 4.161 0.599 1.00 0.00 H new ATOM 0 HA CYS A 37 5.341 6.065 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.436 5.548 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.802 7.201 -0.023 1.00 0.00 H new TER 608 CYS A 37