USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 324 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.572 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 84:sc= 0.0547 USER MOD Single : A 24 TYR OH : rot 180:sc= 0.163 USER MOD Single : A 32 SER OG : rot 29:sc= -0.0716 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -0.178 F(o=-0.69,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 11.999 -15.442 3.113 1.00 0.00 N ATOM 2 CA TYR A 1 13.427 -15.068 3.279 1.00 0.00 C ATOM 3 C TYR A 1 13.594 -13.555 3.369 1.00 0.00 C ATOM 4 O TYR A 1 13.932 -13.019 4.424 1.00 0.00 O ATOM 5 CB TYR A 1 14.216 -15.621 2.090 1.00 0.00 C ATOM 6 CG TYR A 1 15.154 -16.748 2.455 1.00 0.00 C ATOM 7 CD1 TYR A 1 14.705 -17.842 3.186 1.00 0.00 C ATOM 8 CD2 TYR A 1 16.488 -16.720 2.071 1.00 0.00 C ATOM 9 CE1 TYR A 1 15.560 -18.874 3.523 1.00 0.00 C ATOM 10 CE2 TYR A 1 17.349 -17.750 2.403 1.00 0.00 C ATOM 11 CZ TYR A 1 16.880 -18.823 3.129 1.00 0.00 C ATOM 12 OH TYR A 1 17.734 -19.850 3.462 1.00 0.00 O ATOM 0 H1 TYR A 1 11.916 -16.477 3.055 1.00 0.00 H new ATOM 0 H2 TYR A 1 11.453 -15.096 3.927 1.00 0.00 H new ATOM 0 H3 TYR A 1 11.627 -15.015 2.240 1.00 0.00 H new ATOM 0 HA TYR A 1 13.804 -15.493 4.209 1.00 0.00 H new ATOM 0 HB2 TYR A 1 13.516 -15.974 1.333 1.00 0.00 H new ATOM 0 HB3 TYR A 1 14.792 -14.812 1.640 1.00 0.00 H new ATOM 0 HD1 TYR A 1 13.671 -17.886 3.496 1.00 0.00 H new ATOM 0 HD2 TYR A 1 16.860 -15.880 1.503 1.00 0.00 H new ATOM 0 HE1 TYR A 1 15.196 -19.716 4.092 1.00 0.00 H new ATOM 0 HE2 TYR A 1 18.383 -17.714 2.095 1.00 0.00 H new ATOM 0 HH TYR A 1 18.628 -19.660 3.108 1.00 0.00 H new ATOM 24 N ILE A 2 13.353 -12.871 2.255 1.00 0.00 N ATOM 25 CA ILE A 2 13.476 -11.420 2.208 1.00 0.00 C ATOM 26 C ILE A 2 12.241 -10.745 2.794 1.00 0.00 C ATOM 27 O ILE A 2 11.114 -11.032 2.392 1.00 0.00 O ATOM 28 CB ILE A 2 13.684 -10.919 0.766 1.00 0.00 C ATOM 29 CG1 ILE A 2 14.789 -11.722 0.079 1.00 0.00 C ATOM 30 CG2 ILE A 2 14.019 -9.435 0.764 1.00 0.00 C ATOM 31 CD1 ILE A 2 14.274 -12.908 -0.709 1.00 0.00 C ATOM 0 H ILE A 2 13.071 -13.299 1.373 1.00 0.00 H new ATOM 0 HA ILE A 2 14.349 -11.158 2.805 1.00 0.00 H new ATOM 0 HB ILE A 2 12.758 -11.062 0.210 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.343 -11.064 -0.591 1.00 0.00 H new ATOM 0 HG13 ILE A 2 15.493 -12.075 0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 2 14.163 -9.096 -0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 2 13.201 -8.877 1.219 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.933 -9.268 1.333 1.00 0.00 H new ATOM 0 HD11 ILE A 2 15.112 -13.431 -1.169 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.745 -13.587 -0.040 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.593 -12.561 -1.486 1.00 0.00 H new ATOM 43 N THR A 3 12.461 -9.845 3.746 1.00 0.00 N ATOM 44 CA THR A 3 11.365 -9.128 4.389 1.00 0.00 C ATOM 45 C THR A 3 10.925 -7.937 3.544 1.00 0.00 C ATOM 46 O THR A 3 11.431 -6.827 3.707 1.00 0.00 O ATOM 47 CB THR A 3 11.786 -8.653 5.780 1.00 0.00 C ATOM 48 OG1 THR A 3 12.573 -9.634 6.430 1.00 0.00 O ATOM 49 CG2 THR A 3 10.613 -8.334 6.683 1.00 0.00 C ATOM 0 H THR A 3 13.388 -9.594 4.090 1.00 0.00 H new ATOM 0 HA THR A 3 10.523 -9.813 4.486 1.00 0.00 H new ATOM 0 HB THR A 3 12.356 -7.739 5.612 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.833 -9.309 7.317 1.00 0.00 H new ATOM 0 HG21 THR A 3 10.981 -8.003 7.654 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.012 -7.543 6.234 1.00 0.00 H new ATOM 0 HG23 THR A 3 10.000 -9.226 6.812 1.00 0.00 H new ATOM 57 N CYS A 4 9.978 -8.176 2.642 1.00 0.00 N ATOM 58 CA CYS A 4 9.469 -7.121 1.772 1.00 0.00 C ATOM 59 C CYS A 4 8.203 -6.499 2.354 1.00 0.00 C ATOM 60 O CYS A 4 7.740 -6.894 3.425 1.00 0.00 O ATOM 61 CB CYS A 4 9.184 -7.673 0.374 1.00 0.00 C ATOM 62 SG CYS A 4 8.138 -9.166 0.359 1.00 0.00 S ATOM 0 H CYS A 4 9.548 -9.089 2.494 1.00 0.00 H new ATOM 0 HA CYS A 4 10.233 -6.347 1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.699 -6.897 -0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.131 -7.902 -0.114 1.00 0.00 H new ATOM 67 N LEU A 5 7.649 -5.523 1.642 1.00 0.00 N ATOM 68 CA LEU A 5 6.438 -4.845 2.087 1.00 0.00 C ATOM 69 C LEU A 5 5.205 -5.711 1.836 1.00 0.00 C ATOM 70 O LEU A 5 4.580 -5.626 0.779 1.00 0.00 O ATOM 71 CB LEU A 5 6.291 -3.500 1.371 1.00 0.00 C ATOM 72 CG LEU A 5 6.300 -2.274 2.287 1.00 0.00 C ATOM 73 CD1 LEU A 5 6.047 -1.007 1.485 1.00 0.00 C ATOM 74 CD2 LEU A 5 5.262 -2.425 3.390 1.00 0.00 C ATOM 0 H LEU A 5 8.020 -5.184 0.754 1.00 0.00 H new ATOM 0 HA LEU A 5 6.521 -4.669 3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.101 -3.400 0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.358 -3.506 0.807 1.00 0.00 H new ATOM 0 HG LEU A 5 7.284 -2.197 2.749 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.057 -0.146 2.153 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.826 -0.891 0.732 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.076 -1.075 0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.282 -1.544 4.032 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.272 -2.528 2.946 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.488 -3.311 3.983 1.00 0.00 H new ATOM 86 N PHE A 6 4.865 -6.543 2.814 1.00 0.00 N ATOM 87 CA PHE A 6 3.709 -7.425 2.699 1.00 0.00 C ATOM 88 C PHE A 6 2.451 -6.743 3.227 1.00 0.00 C ATOM 89 O PHE A 6 2.513 -5.638 3.767 1.00 0.00 O ATOM 90 CB PHE A 6 3.957 -8.726 3.465 1.00 0.00 C ATOM 91 CG PHE A 6 3.181 -9.897 2.932 1.00 0.00 C ATOM 92 CD1 PHE A 6 3.271 -10.255 1.597 1.00 0.00 C ATOM 93 CD2 PHE A 6 2.360 -10.638 3.768 1.00 0.00 C ATOM 94 CE1 PHE A 6 2.558 -11.332 1.105 1.00 0.00 C ATOM 95 CE2 PHE A 6 1.643 -11.715 3.280 1.00 0.00 C ATOM 96 CZ PHE A 6 1.744 -12.063 1.947 1.00 0.00 C ATOM 0 H PHE A 6 5.373 -6.625 3.695 1.00 0.00 H new ATOM 0 HA PHE A 6 3.561 -7.655 1.644 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.021 -8.960 3.431 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.697 -8.576 4.513 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.905 -9.686 0.933 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.280 -10.371 4.811 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.638 -11.602 0.062 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.005 -12.283 3.940 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.187 -12.905 1.564 1.00 0.00 H new ATOM 106 N ARG A 7 1.309 -7.407 3.068 1.00 0.00 N ATOM 107 CA ARG A 7 0.036 -6.862 3.529 1.00 0.00 C ATOM 108 C ARG A 7 0.087 -6.546 5.020 1.00 0.00 C ATOM 109 O ARG A 7 0.881 -7.124 5.762 1.00 0.00 O ATOM 110 CB ARG A 7 -1.098 -7.848 3.244 1.00 0.00 C ATOM 111 CG ARG A 7 -0.776 -9.279 3.646 1.00 0.00 C ATOM 112 CD ARG A 7 -1.911 -9.907 4.439 1.00 0.00 C ATOM 113 NE ARG A 7 -2.803 -10.693 3.589 1.00 0.00 N ATOM 114 CZ ARG A 7 -4.039 -11.042 3.937 1.00 0.00 C ATOM 115 NH1 ARG A 7 -4.534 -10.680 5.114 1.00 0.00 N ATOM 116 NH2 ARG A 7 -4.785 -11.756 3.104 1.00 0.00 N ATOM 0 H ARG A 7 1.239 -8.323 2.624 1.00 0.00 H new ATOM 0 HA ARG A 7 -0.152 -5.936 2.986 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.993 -7.523 3.775 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.332 -7.822 2.180 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -0.583 -9.874 2.753 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.136 -9.293 4.242 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.498 -10.546 5.220 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.482 -9.124 4.937 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.458 -10.991 2.677 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.966 -10.130 5.759 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.482 -10.951 5.374 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.411 -12.037 2.198 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.733 -12.024 3.370 1.00 0.00 H new ATOM 130 N GLY A 8 -0.763 -5.620 5.452 1.00 0.00 N ATOM 131 CA GLY A 8 -0.797 -5.241 6.851 1.00 0.00 C ATOM 132 C GLY A 8 0.401 -4.404 7.254 1.00 0.00 C ATOM 133 O GLY A 8 0.773 -4.363 8.427 1.00 0.00 O ATOM 0 H GLY A 8 -1.429 -5.126 4.858 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.711 -4.682 7.051 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.832 -6.140 7.467 1.00 0.00 H new ATOM 137 N ALA A 9 1.008 -3.735 6.278 1.00 0.00 N ATOM 138 CA ALA A 9 2.171 -2.895 6.535 1.00 0.00 C ATOM 139 C ALA A 9 1.883 -1.439 6.187 1.00 0.00 C ATOM 140 O ALA A 9 0.785 -1.103 5.741 1.00 0.00 O ATOM 141 CB ALA A 9 3.370 -3.401 5.748 1.00 0.00 C ATOM 0 H ALA A 9 0.713 -3.759 5.302 1.00 0.00 H new ATOM 0 HA ALA A 9 2.400 -2.948 7.599 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.232 -2.765 5.949 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.596 -4.424 6.048 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.142 -3.377 4.682 1.00 0.00 H new ATOM 147 N ARG A 10 2.874 -0.578 6.391 1.00 0.00 N ATOM 148 CA ARG A 10 2.726 0.843 6.098 1.00 0.00 C ATOM 149 C ARG A 10 3.659 1.267 4.968 1.00 0.00 C ATOM 150 O ARG A 10 4.821 0.867 4.924 1.00 0.00 O ATOM 151 CB ARG A 10 3.011 1.676 7.350 1.00 0.00 C ATOM 152 CG ARG A 10 1.846 1.721 8.327 1.00 0.00 C ATOM 153 CD ARG A 10 2.266 1.279 9.721 1.00 0.00 C ATOM 154 NE ARG A 10 3.143 2.253 10.364 1.00 0.00 N ATOM 155 CZ ARG A 10 3.923 1.974 11.408 1.00 0.00 C ATOM 156 NH1 ARG A 10 3.936 0.753 11.927 1.00 0.00 N ATOM 157 NH2 ARG A 10 4.689 2.920 11.931 1.00 0.00 N ATOM 0 H ARG A 10 3.789 -0.839 6.758 1.00 0.00 H new ATOM 0 HA ARG A 10 1.698 1.017 5.780 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.885 1.267 7.857 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.263 2.693 7.050 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.446 2.734 8.371 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.044 1.077 7.967 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.379 1.129 10.336 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.776 0.318 9.658 1.00 0.00 H new ATOM 0 HE ARG A 10 3.160 3.203 9.992 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.347 0.023 11.527 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.535 0.545 12.726 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.681 3.860 11.535 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.287 2.709 12.730 1.00 0.00 H new ATOM 171 N CYS A 11 3.138 2.082 4.056 1.00 0.00 N ATOM 172 CA CYS A 11 3.920 2.564 2.922 1.00 0.00 C ATOM 173 C CYS A 11 3.436 3.941 2.479 1.00 0.00 C ATOM 174 O CYS A 11 2.303 4.330 2.760 1.00 0.00 O ATOM 175 CB CYS A 11 3.829 1.579 1.756 1.00 0.00 C ATOM 176 SG CYS A 11 2.131 1.287 1.161 1.00 0.00 S ATOM 0 H CYS A 11 2.177 2.423 4.080 1.00 0.00 H new ATOM 0 HA CYS A 11 4.960 2.646 3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.433 1.954 0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.264 0.628 2.063 1.00 0.00 H new ATOM 181 N ARG A 12 4.301 4.678 1.787 1.00 0.00 N ATOM 182 CA ARG A 12 3.954 6.011 1.309 1.00 0.00 C ATOM 183 C ARG A 12 4.028 6.085 -0.213 1.00 0.00 C ATOM 184 O ARG A 12 4.645 5.237 -0.858 1.00 0.00 O ATOM 185 CB ARG A 12 4.877 7.060 1.933 1.00 0.00 C ATOM 186 CG ARG A 12 6.334 6.913 1.531 1.00 0.00 C ATOM 187 CD ARG A 12 7.111 6.086 2.543 1.00 0.00 C ATOM 188 NE ARG A 12 8.463 5.782 2.081 1.00 0.00 N ATOM 189 CZ ARG A 12 9.478 6.642 2.141 1.00 0.00 C ATOM 190 NH1 ARG A 12 9.297 7.859 2.636 1.00 0.00 N ATOM 191 NH2 ARG A 12 10.677 6.283 1.702 1.00 0.00 N ATOM 0 H ARG A 12 5.245 4.375 1.546 1.00 0.00 H new ATOM 0 HA ARG A 12 2.928 6.219 1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.529 8.053 1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.801 6.997 3.019 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.396 6.442 0.550 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.789 7.899 1.440 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.164 6.626 3.488 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.577 5.156 2.737 1.00 0.00 H new ATOM 0 HE ARG A 12 8.640 4.857 1.690 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.377 8.141 2.973 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.078 8.513 2.679 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.821 5.349 1.319 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.455 6.941 1.748 1.00 0.00 H new ATOM 205 N VAL A 13 3.391 7.105 -0.780 1.00 0.00 N ATOM 206 CA VAL A 13 3.376 7.294 -2.226 1.00 0.00 C ATOM 207 C VAL A 13 4.789 7.417 -2.787 1.00 0.00 C ATOM 208 O VAL A 13 5.106 6.847 -3.832 1.00 0.00 O ATOM 209 CB VAL A 13 2.579 8.555 -2.619 1.00 0.00 C ATOM 210 CG1 VAL A 13 1.133 8.441 -2.175 1.00 0.00 C ATOM 211 CG2 VAL A 13 3.218 9.801 -2.028 1.00 0.00 C ATOM 0 H VAL A 13 2.877 7.815 -0.258 1.00 0.00 H new ATOM 0 HA VAL A 13 2.894 6.413 -2.649 1.00 0.00 H new ATOM 0 HB VAL A 13 2.598 8.639 -3.706 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.592 9.342 -2.463 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.674 7.574 -2.650 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.093 8.325 -1.092 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.640 10.679 -2.318 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.235 9.720 -0.941 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.238 9.899 -2.401 1.00 0.00 H new ATOM 221 N TYR A 14 5.626 8.182 -2.096 1.00 0.00 N ATOM 222 CA TYR A 14 7.002 8.406 -2.530 1.00 0.00 C ATOM 223 C TYR A 14 7.958 7.367 -1.944 1.00 0.00 C ATOM 224 O TYR A 14 9.163 7.603 -1.861 1.00 0.00 O ATOM 225 CB TYR A 14 7.442 9.816 -2.130 1.00 0.00 C ATOM 226 CG TYR A 14 6.352 10.850 -2.314 1.00 0.00 C ATOM 227 CD1 TYR A 14 5.985 11.282 -3.582 1.00 0.00 C ATOM 228 CD2 TYR A 14 5.679 11.377 -1.219 1.00 0.00 C ATOM 229 CE1 TYR A 14 4.978 12.211 -3.754 1.00 0.00 C ATOM 230 CE2 TYR A 14 4.671 12.308 -1.384 1.00 0.00 C ATOM 231 CZ TYR A 14 4.324 12.722 -2.652 1.00 0.00 C ATOM 232 OH TYR A 14 3.319 13.648 -2.819 1.00 0.00 O ATOM 0 H TYR A 14 5.376 8.659 -1.230 1.00 0.00 H new ATOM 0 HA TYR A 14 7.036 8.304 -3.615 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.757 9.810 -1.087 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.310 10.102 -2.724 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.495 10.885 -4.447 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.947 11.054 -0.224 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.704 12.536 -4.747 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.157 12.709 -0.523 1.00 0.00 H new ATOM 0 HH TYR A 14 2.962 13.905 -1.943 1.00 0.00 H new ATOM 242 N SER A 15 7.421 6.218 -1.545 1.00 0.00 N ATOM 243 CA SER A 15 8.241 5.153 -0.976 1.00 0.00 C ATOM 244 C SER A 15 9.135 4.531 -2.043 1.00 0.00 C ATOM 245 O SER A 15 8.993 4.819 -3.232 1.00 0.00 O ATOM 246 CB SER A 15 7.357 4.074 -0.348 1.00 0.00 C ATOM 247 OG SER A 15 8.074 3.323 0.614 1.00 0.00 O ATOM 0 H SER A 15 6.426 6.001 -1.605 1.00 0.00 H new ATOM 0 HA SER A 15 8.872 5.590 -0.202 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.490 4.538 0.121 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.981 3.410 -1.126 1.00 0.00 H new ATOM 0 HG SER A 15 7.486 2.641 1.001 1.00 0.00 H new ATOM 253 N GLY A 16 10.055 3.675 -1.612 1.00 0.00 N ATOM 254 CA GLY A 16 10.957 3.024 -2.543 1.00 0.00 C ATOM 255 C GLY A 16 10.234 2.075 -3.478 1.00 0.00 C ATOM 256 O GLY A 16 9.286 2.467 -4.159 1.00 0.00 O ATOM 0 H GLY A 16 10.192 3.420 -0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.478 3.781 -3.129 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.715 2.474 -1.986 1.00 0.00 H new ATOM 260 N ARG A 17 10.681 0.825 -3.511 1.00 0.00 N ATOM 261 CA ARG A 17 10.069 -0.182 -4.369 1.00 0.00 C ATOM 262 C ARG A 17 8.627 -0.448 -3.947 1.00 0.00 C ATOM 263 O ARG A 17 8.169 0.048 -2.919 1.00 0.00 O ATOM 264 CB ARG A 17 10.874 -1.482 -4.321 1.00 0.00 C ATOM 265 CG ARG A 17 11.024 -2.054 -2.920 1.00 0.00 C ATOM 266 CD ARG A 17 12.273 -2.911 -2.797 1.00 0.00 C ATOM 267 NE ARG A 17 13.005 -2.637 -1.563 1.00 0.00 N ATOM 268 CZ ARG A 17 14.238 -3.075 -1.318 1.00 0.00 C ATOM 269 NH1 ARG A 17 14.881 -3.807 -2.220 1.00 0.00 N ATOM 270 NH2 ARG A 17 14.831 -2.780 -0.169 1.00 0.00 N ATOM 0 H ARG A 17 11.465 0.485 -2.954 1.00 0.00 H new ATOM 0 HA ARG A 17 10.068 0.198 -5.391 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.390 -2.223 -4.957 1.00 0.00 H new ATOM 0 HB3 ARG A 17 11.864 -1.302 -4.739 1.00 0.00 H new ATOM 0 HG2 ARG A 17 11.068 -1.240 -2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.146 -2.652 -2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 17 11.994 -3.964 -2.827 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.923 -2.729 -3.652 1.00 0.00 H new ATOM 0 HE ARG A 17 12.544 -2.077 -0.846 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.430 -4.036 -3.106 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.826 -4.140 -2.027 1.00 0.00 H new ATOM 0 HH21 ARG A 17 14.342 -2.217 0.527 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.776 -3.116 0.018 1.00 0.00 H new ATOM 284 N SER A 18 7.918 -1.236 -4.749 1.00 0.00 N ATOM 285 CA SER A 18 6.529 -1.568 -4.459 1.00 0.00 C ATOM 286 C SER A 18 6.441 -2.647 -3.384 1.00 0.00 C ATOM 287 O SER A 18 7.457 -3.081 -2.843 1.00 0.00 O ATOM 288 CB SER A 18 5.821 -2.040 -5.731 1.00 0.00 C ATOM 289 OG SER A 18 5.432 -0.940 -6.536 1.00 0.00 O ATOM 0 H SER A 18 8.283 -1.656 -5.604 1.00 0.00 H new ATOM 0 HA SER A 18 6.036 -0.670 -4.088 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.483 -2.694 -6.298 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.943 -2.629 -5.465 1.00 0.00 H new ATOM 0 HG SER A 18 4.983 -1.268 -7.343 1.00 0.00 H new ATOM 295 N CYS A 19 5.221 -3.076 -3.080 1.00 0.00 N ATOM 296 CA CYS A 19 5.002 -4.105 -2.071 1.00 0.00 C ATOM 297 C CYS A 19 5.503 -5.459 -2.564 1.00 0.00 C ATOM 298 O CYS A 19 6.033 -5.571 -3.669 1.00 0.00 O ATOM 299 CB CYS A 19 3.515 -4.196 -1.720 1.00 0.00 C ATOM 300 SG CYS A 19 3.004 -3.111 -0.350 1.00 0.00 S ATOM 0 H CYS A 19 4.369 -2.727 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 19 5.562 -3.831 -1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.929 -3.947 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.277 -5.227 -1.460 1.00 0.00 H new ATOM 305 N CYS A 20 5.331 -6.487 -1.738 1.00 0.00 N ATOM 306 CA CYS A 20 5.766 -7.834 -2.092 1.00 0.00 C ATOM 307 C CYS A 20 5.112 -8.295 -3.391 1.00 0.00 C ATOM 308 O CYS A 20 4.376 -7.540 -4.029 1.00 0.00 O ATOM 309 CB CYS A 20 5.431 -8.814 -0.966 1.00 0.00 C ATOM 310 SG CYS A 20 6.258 -8.441 0.614 1.00 0.00 S ATOM 0 H CYS A 20 4.894 -6.413 -0.819 1.00 0.00 H new ATOM 0 HA CYS A 20 6.846 -7.812 -2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.352 -8.815 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.708 -9.820 -1.280 1.00 0.00 H new ATOM 315 N PHE A 21 5.384 -9.537 -3.778 1.00 0.00 N ATOM 316 CA PHE A 21 4.821 -10.097 -5.002 1.00 0.00 C ATOM 317 C PHE A 21 3.313 -10.286 -4.868 1.00 0.00 C ATOM 318 O PHE A 21 2.842 -10.987 -3.972 1.00 0.00 O ATOM 319 CB PHE A 21 5.492 -11.433 -5.330 1.00 0.00 C ATOM 320 CG PHE A 21 6.434 -11.360 -6.499 1.00 0.00 C ATOM 321 CD1 PHE A 21 7.441 -10.409 -6.535 1.00 0.00 C ATOM 322 CD2 PHE A 21 6.311 -12.242 -7.561 1.00 0.00 C ATOM 323 CE1 PHE A 21 8.309 -10.340 -7.609 1.00 0.00 C ATOM 324 CE2 PHE A 21 7.176 -12.178 -8.637 1.00 0.00 C ATOM 325 CZ PHE A 21 8.177 -11.225 -8.661 1.00 0.00 C ATOM 0 H PHE A 21 5.990 -10.175 -3.262 1.00 0.00 H new ATOM 0 HA PHE A 21 5.009 -9.397 -5.816 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.039 -11.780 -4.454 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.722 -12.175 -5.540 1.00 0.00 H new ATOM 0 HD1 PHE A 21 7.549 -9.714 -5.715 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.530 -12.988 -7.548 1.00 0.00 H new ATOM 0 HE1 PHE A 21 9.090 -9.594 -7.625 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.070 -12.872 -9.458 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.854 -11.173 -9.501 1.00 0.00 H new ATOM 335 N GLY A 22 2.561 -9.655 -5.764 1.00 0.00 N ATOM 336 CA GLY A 22 1.114 -9.766 -5.729 1.00 0.00 C ATOM 337 C GLY A 22 0.466 -8.723 -4.835 1.00 0.00 C ATOM 338 O GLY A 22 -0.750 -8.734 -4.644 1.00 0.00 O ATOM 0 H GLY A 22 2.928 -9.069 -6.514 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.722 -9.665 -6.741 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.839 -10.761 -5.378 1.00 0.00 H new ATOM 342 N TYR A 23 1.275 -7.821 -4.286 1.00 0.00 N ATOM 343 CA TYR A 23 0.767 -6.771 -3.410 1.00 0.00 C ATOM 344 C TYR A 23 1.319 -5.409 -3.822 1.00 0.00 C ATOM 345 O TYR A 23 2.459 -5.304 -4.273 1.00 0.00 O ATOM 346 CB TYR A 23 1.142 -7.065 -1.954 1.00 0.00 C ATOM 347 CG TYR A 23 0.518 -8.328 -1.407 1.00 0.00 C ATOM 348 CD1 TYR A 23 0.820 -9.569 -1.954 1.00 0.00 C ATOM 349 CD2 TYR A 23 -0.373 -8.282 -0.342 1.00 0.00 C ATOM 350 CE1 TYR A 23 0.252 -10.726 -1.458 1.00 0.00 C ATOM 351 CE2 TYR A 23 -0.946 -9.436 0.160 1.00 0.00 C ATOM 352 CZ TYR A 23 -0.630 -10.654 -0.401 1.00 0.00 C ATOM 353 OH TYR A 23 -1.198 -11.805 0.097 1.00 0.00 O ATOM 0 H TYR A 23 2.284 -7.797 -4.432 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.319 -6.749 -3.501 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.226 -7.144 -1.877 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.838 -6.222 -1.333 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.511 -9.630 -2.782 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.622 -7.329 0.101 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.498 -11.682 -1.896 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.638 -9.383 0.988 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.585 -12.221 0.739 1.00 0.00 H new ATOM 363 N TYR A 24 0.505 -4.370 -3.662 1.00 0.00 N ATOM 364 CA TYR A 24 0.919 -3.017 -4.015 1.00 0.00 C ATOM 365 C TYR A 24 0.695 -2.057 -2.852 1.00 0.00 C ATOM 366 O TYR A 24 0.247 -2.460 -1.779 1.00 0.00 O ATOM 367 CB TYR A 24 0.162 -2.527 -5.254 1.00 0.00 C ATOM 368 CG TYR A 24 -1.331 -2.777 -5.208 1.00 0.00 C ATOM 369 CD1 TYR A 24 -2.111 -2.279 -4.171 1.00 0.00 C ATOM 370 CD2 TYR A 24 -1.959 -3.508 -6.208 1.00 0.00 C ATOM 371 CE1 TYR A 24 -3.475 -2.503 -4.134 1.00 0.00 C ATOM 372 CE2 TYR A 24 -3.322 -3.736 -6.177 1.00 0.00 C ATOM 373 CZ TYR A 24 -4.075 -3.232 -5.138 1.00 0.00 C ATOM 374 OH TYR A 24 -5.432 -3.456 -5.104 1.00 0.00 O ATOM 0 H TYR A 24 -0.443 -4.439 -3.291 1.00 0.00 H new ATOM 0 HA TYR A 24 1.985 -3.042 -4.241 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.337 -1.458 -5.373 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.574 -3.018 -6.136 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.644 -1.708 -3.382 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.373 -3.905 -7.023 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.068 -2.108 -3.322 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.795 -4.306 -6.963 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.696 -3.985 -5.885 1.00 0.00 H new ATOM 384 N CYS A 25 1.008 -0.784 -3.073 1.00 0.00 N ATOM 385 CA CYS A 25 0.839 0.234 -2.043 1.00 0.00 C ATOM 386 C CYS A 25 -0.303 1.182 -2.398 1.00 0.00 C ATOM 387 O CYS A 25 -0.325 1.761 -3.484 1.00 0.00 O ATOM 388 CB CYS A 25 2.136 1.024 -1.862 1.00 0.00 C ATOM 389 SG CYS A 25 2.045 2.320 -0.584 1.00 0.00 S ATOM 0 H CYS A 25 1.380 -0.433 -3.956 1.00 0.00 H new ATOM 0 HA CYS A 25 0.593 -0.267 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.938 0.332 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.404 1.484 -2.813 1.00 0.00 H new ATOM 394 N ARG A 26 -1.247 1.334 -1.477 1.00 0.00 N ATOM 395 CA ARG A 26 -2.393 2.211 -1.693 1.00 0.00 C ATOM 396 C ARG A 26 -2.464 3.288 -0.616 1.00 0.00 C ATOM 397 O ARG A 26 -2.266 3.012 0.566 1.00 0.00 O ATOM 398 CB ARG A 26 -3.688 1.397 -1.704 1.00 0.00 C ATOM 399 CG ARG A 26 -3.954 0.696 -3.026 1.00 0.00 C ATOM 400 CD ARG A 26 -5.383 0.184 -3.108 1.00 0.00 C ATOM 401 NE ARG A 26 -5.687 -0.382 -4.419 1.00 0.00 N ATOM 402 CZ ARG A 26 -5.974 0.350 -5.494 1.00 0.00 C ATOM 403 NH1 ARG A 26 -5.997 1.675 -5.417 1.00 0.00 N ATOM 404 NH2 ARG A 26 -6.239 -0.244 -6.650 1.00 0.00 N ATOM 0 H ARG A 26 -1.242 0.862 -0.573 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.270 2.698 -2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.646 0.652 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.525 2.058 -1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.766 1.386 -3.849 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.261 -0.137 -3.143 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.541 -0.574 -2.341 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.073 1.001 -2.897 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.679 -1.397 -4.517 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.794 2.138 -4.531 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.217 2.230 -6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.223 -1.262 -6.716 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.459 0.317 -7.473 1.00 0.00 H new ATOM 418 N ARG A 27 -2.749 4.517 -1.035 1.00 0.00 N ATOM 419 CA ARG A 27 -2.846 5.637 -0.106 1.00 0.00 C ATOM 420 C ARG A 27 -4.207 5.655 0.583 1.00 0.00 C ATOM 421 O ARG A 27 -5.075 4.835 0.285 1.00 0.00 O ATOM 422 CB ARG A 27 -2.616 6.958 -0.843 1.00 0.00 C ATOM 423 CG ARG A 27 -3.678 7.268 -1.885 1.00 0.00 C ATOM 424 CD ARG A 27 -3.070 7.875 -3.139 1.00 0.00 C ATOM 425 NE ARG A 27 -2.310 9.088 -2.847 1.00 0.00 N ATOM 426 CZ ARG A 27 -1.752 9.856 -3.780 1.00 0.00 C ATOM 427 NH1 ARG A 27 -1.867 9.542 -5.065 1.00 0.00 N ATOM 428 NH2 ARG A 27 -1.078 10.943 -3.428 1.00 0.00 N ATOM 0 H ARG A 27 -2.917 4.762 -2.011 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.075 5.515 0.655 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.585 7.769 -0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.641 6.928 -1.329 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.212 6.354 -2.144 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.411 7.957 -1.465 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.417 7.144 -3.616 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.863 8.106 -3.851 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.201 9.363 -1.871 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.385 8.708 -5.342 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.437 10.135 -5.775 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.987 11.190 -2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -0.650 11.532 -4.143 1.00 0.00 H new ATOM 442 N ASP A 28 -4.384 6.596 1.505 1.00 0.00 N ATOM 443 CA ASP A 28 -5.638 6.721 2.237 1.00 0.00 C ATOM 444 C ASP A 28 -6.709 7.382 1.376 1.00 0.00 C ATOM 445 O ASP A 28 -7.706 6.756 1.017 1.00 0.00 O ATOM 446 CB ASP A 28 -5.427 7.531 3.517 1.00 0.00 C ATOM 447 CG ASP A 28 -4.827 6.700 4.635 1.00 0.00 C ATOM 448 OD1 ASP A 28 -5.011 5.465 4.621 1.00 0.00 O ATOM 449 OD2 ASP A 28 -4.172 7.285 5.524 1.00 0.00 O ATOM 0 H ASP A 28 -3.675 7.282 1.762 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.976 5.719 2.500 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.772 8.376 3.305 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.382 7.942 3.845 1.00 0.00 H new ATOM 454 N PHE A 29 -6.496 8.652 1.048 1.00 0.00 N ATOM 455 CA PHE A 29 -7.444 9.400 0.229 1.00 0.00 C ATOM 456 C PHE A 29 -6.719 10.405 -0.664 1.00 0.00 C ATOM 457 O PHE A 29 -5.558 10.737 -0.422 1.00 0.00 O ATOM 458 CB PHE A 29 -8.456 10.126 1.118 1.00 0.00 C ATOM 459 CG PHE A 29 -7.846 10.754 2.340 1.00 0.00 C ATOM 460 CD1 PHE A 29 -6.941 11.796 2.221 1.00 0.00 C ATOM 461 CD2 PHE A 29 -8.178 10.301 3.606 1.00 0.00 C ATOM 462 CE1 PHE A 29 -6.378 12.375 3.343 1.00 0.00 C ATOM 463 CE2 PHE A 29 -7.619 10.875 4.732 1.00 0.00 C ATOM 464 CZ PHE A 29 -6.718 11.913 4.600 1.00 0.00 C ATOM 0 H PHE A 29 -5.676 9.185 1.336 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.973 8.692 -0.408 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -8.952 10.900 0.532 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -9.226 9.420 1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.672 12.160 1.240 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -8.882 9.489 3.715 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.674 13.187 3.237 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -7.886 10.512 5.714 1.00 0.00 H new ATOM 0 HZ PHE A 29 -6.280 12.363 5.478 1.00 0.00 H new ATOM 474 N PRO A 30 -7.397 10.904 -1.712 1.00 0.00 N ATOM 475 CA PRO A 30 -6.811 11.875 -2.641 1.00 0.00 C ATOM 476 C PRO A 30 -6.150 13.045 -1.919 1.00 0.00 C ATOM 477 O PRO A 30 -6.802 14.039 -1.600 1.00 0.00 O ATOM 478 CB PRO A 30 -8.015 12.358 -3.451 1.00 0.00 C ATOM 479 CG PRO A 30 -8.974 11.219 -3.413 1.00 0.00 C ATOM 480 CD PRO A 30 -8.787 10.562 -2.072 1.00 0.00 C ATOM 0 HA PRO A 30 -6.020 11.434 -3.247 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.450 13.258 -3.016 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -7.732 12.604 -4.474 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.999 11.568 -3.537 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.777 10.516 -4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.497 10.941 -1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.933 9.483 -2.130 1.00 0.00 H new ATOM 488 N GLY A 31 -4.852 12.917 -1.663 1.00 0.00 N ATOM 489 CA GLY A 31 -4.123 13.968 -0.979 1.00 0.00 C ATOM 490 C GLY A 31 -3.244 13.440 0.141 1.00 0.00 C ATOM 491 O GLY A 31 -2.414 14.171 0.681 1.00 0.00 O ATOM 0 H GLY A 31 -4.292 12.103 -1.917 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.504 14.503 -1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.831 14.689 -0.570 1.00 0.00 H new ATOM 495 N SER A 32 -3.424 12.169 0.491 1.00 0.00 N ATOM 496 CA SER A 32 -2.639 11.551 1.554 1.00 0.00 C ATOM 497 C SER A 32 -1.207 11.294 1.095 1.00 0.00 C ATOM 498 O SER A 32 -0.940 11.175 -0.101 1.00 0.00 O ATOM 499 CB SER A 32 -3.287 10.239 1.997 1.00 0.00 C ATOM 500 OG SER A 32 -4.545 10.471 2.607 1.00 0.00 O ATOM 0 H SER A 32 -4.106 11.548 0.054 1.00 0.00 H new ATOM 0 HA SER A 32 -2.612 12.239 2.399 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.413 9.583 1.136 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.630 9.723 2.697 1.00 0.00 H new ATOM 0 HG SER A 32 -4.946 11.282 2.231 1.00 0.00 H new ATOM 506 N ILE A 33 -0.290 11.211 2.053 1.00 0.00 N ATOM 507 CA ILE A 33 1.113 10.968 1.749 1.00 0.00 C ATOM 508 C ILE A 33 1.520 9.544 2.131 1.00 0.00 C ATOM 509 O ILE A 33 2.418 8.962 1.521 1.00 0.00 O ATOM 510 CB ILE A 33 2.026 11.982 2.469 1.00 0.00 C ATOM 511 CG1 ILE A 33 3.498 11.715 2.137 1.00 0.00 C ATOM 512 CG2 ILE A 33 1.795 11.937 3.972 1.00 0.00 C ATOM 513 CD1 ILE A 33 4.436 12.789 2.643 1.00 0.00 C ATOM 0 H ILE A 33 -0.495 11.309 3.047 1.00 0.00 H new ATOM 0 HA ILE A 33 1.236 11.092 0.673 1.00 0.00 H new ATOM 0 HB ILE A 33 1.774 12.982 2.115 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.791 10.757 2.566 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.608 11.627 1.056 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.448 12.659 4.462 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.755 12.183 4.188 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.016 10.937 4.344 1.00 0.00 H new ATOM 0 HD11 ILE A 33 5.461 12.534 2.372 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.169 13.746 2.194 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.355 12.862 3.728 1.00 0.00 H new ATOM 525 N PHE A 34 0.847 8.986 3.133 1.00 0.00 N ATOM 526 CA PHE A 34 1.132 7.626 3.585 1.00 0.00 C ATOM 527 C PHE A 34 -0.140 6.784 3.614 1.00 0.00 C ATOM 528 O PHE A 34 -1.230 7.295 3.873 1.00 0.00 O ATOM 529 CB PHE A 34 1.779 7.636 4.973 1.00 0.00 C ATOM 530 CG PHE A 34 3.253 7.930 4.951 1.00 0.00 C ATOM 531 CD1 PHE A 34 3.726 9.133 4.460 1.00 0.00 C ATOM 532 CD2 PHE A 34 4.163 6.996 5.421 1.00 0.00 C ATOM 533 CE1 PHE A 34 5.082 9.404 4.438 1.00 0.00 C ATOM 534 CE2 PHE A 34 5.520 7.261 5.402 1.00 0.00 C ATOM 535 CZ PHE A 34 5.979 8.466 4.909 1.00 0.00 C ATOM 0 H PHE A 34 0.101 9.453 3.648 1.00 0.00 H new ATOM 0 HA PHE A 34 1.830 7.182 2.875 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.278 8.380 5.592 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.618 6.667 5.446 1.00 0.00 H new ATOM 0 HD1 PHE A 34 3.028 9.870 4.089 1.00 0.00 H new ATOM 0 HD2 PHE A 34 3.808 6.051 5.806 1.00 0.00 H new ATOM 0 HE1 PHE A 34 5.439 10.348 4.053 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.220 6.526 5.772 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.038 8.675 4.892 1.00 0.00 H new ATOM 545 N GLY A 35 0.008 5.491 3.345 1.00 0.00 N ATOM 546 CA GLY A 35 -1.134 4.597 3.344 1.00 0.00 C ATOM 547 C GLY A 35 -0.788 3.215 3.864 1.00 0.00 C ATOM 548 O GLY A 35 0.086 3.067 4.718 1.00 0.00 O ATOM 0 H GLY A 35 0.900 5.046 3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.927 5.025 3.957 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.525 4.513 2.330 1.00 0.00 H new ATOM 552 N THR A 36 -1.474 2.201 3.347 1.00 0.00 N ATOM 553 CA THR A 36 -1.235 0.826 3.764 1.00 0.00 C ATOM 554 C THR A 36 -1.137 -0.102 2.557 1.00 0.00 C ATOM 555 O THR A 36 -1.700 0.178 1.500 1.00 0.00 O ATOM 556 CB THR A 36 -2.350 0.353 4.699 1.00 0.00 C ATOM 557 OG1 THR A 36 -2.747 1.395 5.571 1.00 0.00 O ATOM 558 CG2 THR A 36 -1.955 -0.833 5.550 1.00 0.00 C ATOM 0 H THR A 36 -2.200 2.307 2.638 1.00 0.00 H new ATOM 0 HA THR A 36 -0.285 0.796 4.298 1.00 0.00 H new ATOM 0 HB THR A 36 -3.168 0.052 4.044 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.462 1.074 6.160 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.791 -1.117 6.189 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.690 -1.671 4.905 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.099 -0.567 6.170 1.00 0.00 H new ATOM 566 N CYS A 37 -0.419 -1.208 2.724 1.00 0.00 N ATOM 567 CA CYS A 37 -0.247 -2.178 1.648 1.00 0.00 C ATOM 568 C CYS A 37 -1.487 -3.055 1.502 1.00 0.00 C ATOM 569 O CYS A 37 -2.034 -3.545 2.491 1.00 0.00 O ATOM 570 CB CYS A 37 0.980 -3.052 1.911 1.00 0.00 C ATOM 571 SG CYS A 37 1.457 -4.109 0.506 1.00 0.00 S ATOM 0 H CYS A 37 0.053 -1.455 3.594 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.101 -1.628 0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.821 -2.409 2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.783 -3.684 2.777 1.00 0.00 H new ATOM 576 N SER A 38 -1.927 -3.249 0.263 1.00 0.00 N ATOM 577 CA SER A 38 -3.102 -4.067 -0.014 1.00 0.00 C ATOM 578 C SER A 38 -2.806 -5.094 -1.101 1.00 0.00 C ATOM 579 O SER A 38 -2.127 -4.794 -2.083 1.00 0.00 O ATOM 580 CB SER A 38 -4.277 -3.184 -0.435 1.00 0.00 C ATOM 581 OG SER A 38 -4.478 -2.127 0.488 1.00 0.00 O ATOM 0 H SER A 38 -1.487 -2.850 -0.566 1.00 0.00 H new ATOM 0 HA SER A 38 -3.367 -4.599 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.090 -2.774 -1.427 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.182 -3.787 -0.505 1.00 0.00 H new ATOM 0 HG SER A 38 -5.234 -1.576 0.195 1.00 0.00 H new ATOM 587 N ARG A 39 -3.320 -6.306 -0.921 1.00 0.00 N ATOM 588 CA ARG A 39 -3.107 -7.377 -1.889 1.00 0.00 C ATOM 589 C ARG A 39 -3.648 -6.988 -3.261 1.00 0.00 C ATOM 590 O ARG A 39 -4.709 -6.374 -3.372 1.00 0.00 O ATOM 591 CB ARG A 39 -3.769 -8.672 -1.406 1.00 0.00 C ATOM 592 CG ARG A 39 -5.290 -8.646 -1.447 1.00 0.00 C ATOM 593 CD ARG A 39 -5.869 -7.900 -0.255 1.00 0.00 C ATOM 594 NE ARG A 39 -7.276 -8.226 -0.036 1.00 0.00 N ATOM 595 CZ ARG A 39 -8.276 -7.708 -0.746 1.00 0.00 C ATOM 596 NH1 ARG A 39 -8.029 -6.841 -1.719 1.00 0.00 N ATOM 597 NH2 ARG A 39 -9.527 -8.059 -0.482 1.00 0.00 N ATOM 0 H ARG A 39 -3.886 -6.571 -0.115 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.034 -7.543 -1.980 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.414 -9.500 -2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -3.447 -8.872 -0.384 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.622 -8.171 -2.370 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.672 -9.667 -1.459 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -5.296 -8.146 0.639 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.766 -6.827 -0.414 1.00 0.00 H new ATOM 0 HE ARG A 39 -7.506 -8.889 0.704 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.069 -6.568 -1.927 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.800 -6.448 -2.259 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.723 -8.726 0.265 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.294 -7.662 -1.026 1.00 0.00 H new ATOM 611 N ARG A 40 -2.908 -7.349 -4.304 1.00 0.00 N ATOM 612 CA ARG A 40 -3.311 -7.039 -5.670 1.00 0.00 C ATOM 613 C ARG A 40 -4.288 -8.083 -6.200 1.00 0.00 C ATOM 614 O ARG A 40 -4.251 -9.245 -5.795 1.00 0.00 O ATOM 615 CB ARG A 40 -2.083 -6.964 -6.581 1.00 0.00 C ATOM 616 CG ARG A 40 -2.416 -6.628 -8.027 1.00 0.00 C ATOM 617 CD ARG A 40 -1.215 -6.831 -8.939 1.00 0.00 C ATOM 618 NE ARG A 40 -1.543 -7.650 -10.103 1.00 0.00 N ATOM 619 CZ ARG A 40 -1.628 -8.978 -10.074 1.00 0.00 C ATOM 620 NH1 ARG A 40 -1.414 -9.640 -8.943 1.00 0.00 N ATOM 621 NH2 ARG A 40 -1.929 -9.647 -11.179 1.00 0.00 N ATOM 0 H ARG A 40 -2.026 -7.856 -4.229 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.811 -6.070 -5.664 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.397 -6.212 -6.191 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.559 -7.920 -6.550 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.241 -7.254 -8.366 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.753 -5.593 -8.093 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.844 -5.861 -9.271 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.410 -7.305 -8.378 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.717 -7.177 -10.990 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.183 -9.131 -8.090 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.481 -10.658 -8.927 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -2.095 -9.144 -12.051 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.994 -10.665 -11.157 1.00 0.00 H new ATOM 635 N ASN A 41 -5.162 -7.660 -7.107 1.00 0.00 N ATOM 636 CA ASN A 41 -6.149 -8.558 -7.694 1.00 0.00 C ATOM 637 C ASN A 41 -5.753 -8.950 -9.113 1.00 0.00 C ATOM 638 O ASN A 41 -4.702 -8.543 -9.609 1.00 0.00 O ATOM 639 CB ASN A 41 -7.529 -7.897 -7.700 1.00 0.00 C ATOM 640 CG ASN A 41 -7.497 -6.497 -8.280 1.00 0.00 C ATOM 641 OD1 ASN A 41 -7.382 -6.406 -9.599 1.00 0.00 O flip ATOM 642 ND2 ASN A 41 -7.574 -5.509 -7.550 1.00 0.00 N flip ATOM 0 H ASN A 41 -5.207 -6.701 -7.451 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.189 -9.462 -7.086 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -8.220 -8.511 -8.278 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -7.914 -7.856 -6.681 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -7.661 -5.626 -6.541 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.550 -4.573 -7.955 1.00 0.00 H new ATOM 649 N PHE A 42 -6.601 -9.740 -9.763 1.00 0.00 N ATOM 650 CA PHE A 42 -6.338 -10.185 -11.127 1.00 0.00 C ATOM 651 C PHE A 42 -6.485 -9.030 -12.113 1.00 0.00 C ATOM 652 O PHE A 42 -5.446 -8.494 -12.554 1.00 0.00 O ATOM 653 CB PHE A 42 -7.289 -11.320 -11.507 1.00 0.00 C ATOM 654 CG PHE A 42 -6.677 -12.327 -12.439 1.00 0.00 C ATOM 655 CD1 PHE A 42 -6.545 -12.049 -13.791 1.00 0.00 C ATOM 656 CD2 PHE A 42 -6.232 -13.550 -11.965 1.00 0.00 C ATOM 657 CE1 PHE A 42 -5.982 -12.972 -14.651 1.00 0.00 C ATOM 658 CE2 PHE A 42 -5.668 -14.477 -12.820 1.00 0.00 C ATOM 659 CZ PHE A 42 -5.543 -14.188 -14.165 1.00 0.00 C ATOM 660 OXT PHE A 42 -7.637 -8.673 -12.437 1.00 0.00 O ATOM 0 H PHE A 42 -7.476 -10.085 -9.368 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.312 -10.550 -11.173 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -7.617 -11.828 -10.600 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.178 -10.897 -11.974 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.886 -11.100 -14.176 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -6.327 -13.782 -10.914 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -5.885 -12.743 -15.702 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.325 -15.427 -12.437 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.103 -14.912 -14.835 1.00 0.00 H new TER 670 PHE A 42