USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 GLN : amide:sc= -0.395 X(o=-0.3,f=-0.65) USER MOD Set 1.2: A 8 TYR OH : rot 180:sc= 0.0951 USER MOD Single : A 1 VAL N :NH3+ -114:sc= -0.18 (180deg=-0.284) USER MOD Single : A 5 HIS : no HE2:sc= 0.659 K(o=0.66,f=-2.1!) USER MOD Single : A 12 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 TYR OH : rot -82:sc= 0.977 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.537 -7.570 5.500 1.00 0.00 N ATOM 2 CA VAL A 1 -6.804 -7.114 4.305 1.00 0.00 C ATOM 3 C VAL A 1 -5.304 -7.392 4.426 1.00 0.00 C ATOM 4 O VAL A 1 -4.781 -7.516 5.532 1.00 0.00 O ATOM 5 CB VAL A 1 -7.070 -5.628 3.996 1.00 0.00 C ATOM 6 CG1 VAL A 1 -8.549 -5.384 3.671 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.637 -4.701 5.141 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.170 -8.354 5.241 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.860 -7.895 6.220 1.00 0.00 H new ATOM 0 H3 VAL A 1 -8.099 -6.784 5.884 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.183 -7.693 3.463 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.464 -5.388 3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.705 -4.327 3.458 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -8.833 -5.976 2.801 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.162 -5.676 4.524 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.847 -3.666 4.871 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.188 -4.959 6.046 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.568 -4.819 5.321 1.00 0.00 H new ATOM 19 N GLN A 2 -4.617 -7.484 3.281 1.00 0.00 N ATOM 20 CA GLN A 2 -3.177 -7.701 3.220 1.00 0.00 C ATOM 21 C GLN A 2 -2.456 -6.470 3.775 1.00 0.00 C ATOM 22 O GLN A 2 -1.590 -6.589 4.639 1.00 0.00 O ATOM 23 CB GLN A 2 -2.781 -8.045 1.775 1.00 0.00 C ATOM 24 CG GLN A 2 -1.430 -8.765 1.662 1.00 0.00 C ATOM 25 CD GLN A 2 -0.230 -7.864 1.934 1.00 0.00 C ATOM 26 OE1 GLN A 2 0.470 -8.036 2.928 1.00 0.00 O ATOM 27 NE2 GLN A 2 0.021 -6.906 1.041 1.00 0.00 N ATOM 0 H GLN A 2 -5.056 -7.408 2.363 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.877 -8.546 3.840 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.556 -8.673 1.335 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.744 -7.127 1.189 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.413 -9.599 2.363 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.336 -9.188 0.662 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.585 -6.795 0.228 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.819 -6.284 1.171 1.00 0.00 H new ATOM 36 N CYS A 3 -2.854 -5.291 3.287 1.00 0.00 N ATOM 37 CA CYS A 3 -2.471 -3.986 3.811 1.00 0.00 C ATOM 38 C CYS A 3 -3.695 -3.066 3.734 1.00 0.00 C ATOM 39 O CYS A 3 -4.624 -3.372 2.985 1.00 0.00 O ATOM 40 CB CYS A 3 -1.314 -3.395 2.997 1.00 0.00 C ATOM 41 SG CYS A 3 0.256 -4.284 3.093 1.00 0.00 S ATOM 0 H CYS A 3 -3.478 -5.222 2.483 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.135 -4.085 4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.619 -3.347 1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.149 -2.370 3.328 1.00 0.00 H new ATOM 46 N PRO A 4 -3.723 -1.943 4.476 1.00 0.00 N ATOM 47 CA PRO A 4 -4.771 -0.938 4.362 1.00 0.00 C ATOM 48 C PRO A 4 -5.015 -0.496 2.917 1.00 0.00 C ATOM 49 O PRO A 4 -4.078 -0.415 2.124 1.00 0.00 O ATOM 50 CB PRO A 4 -4.305 0.236 5.222 1.00 0.00 C ATOM 51 CG PRO A 4 -3.463 -0.443 6.299 1.00 0.00 C ATOM 52 CD PRO A 4 -2.784 -1.572 5.525 1.00 0.00 C ATOM 0 HA PRO A 4 -5.726 -1.343 4.696 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.721 0.953 4.645 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.146 0.782 5.651 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.737 0.241 6.738 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.078 -0.823 7.115 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.834 -1.243 5.103 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.567 -2.419 6.176 1.00 0.00 H new ATOM 60 N HIS A 5 -6.280 -0.216 2.584 1.00 0.00 N ATOM 61 CA HIS A 5 -6.717 0.101 1.230 1.00 0.00 C ATOM 62 C HIS A 5 -5.951 1.284 0.632 1.00 0.00 C ATOM 63 O HIS A 5 -5.627 1.264 -0.555 1.00 0.00 O ATOM 64 CB HIS A 5 -8.227 0.364 1.225 1.00 0.00 C ATOM 65 CG HIS A 5 -8.791 0.497 -0.167 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.882 1.713 -0.826 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.267 -0.434 -1.059 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.394 1.470 -2.045 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.652 0.177 -2.249 1.00 0.00 N ATOM 0 H HIS A 5 -7.039 -0.205 3.265 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.498 -0.759 0.597 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.735 -0.450 1.742 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.434 1.276 1.785 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -8.611 2.624 -0.455 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.333 -1.494 -0.863 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.577 2.239 -2.781 1.00 0.00 H new ATOM 77 N PHE A 6 -5.659 2.307 1.447 1.00 0.00 N ATOM 78 CA PHE A 6 -4.951 3.500 1.002 1.00 0.00 C ATOM 79 C PHE A 6 -3.568 3.190 0.427 1.00 0.00 C ATOM 80 O PHE A 6 -3.087 3.948 -0.409 1.00 0.00 O ATOM 81 CB PHE A 6 -4.889 4.553 2.115 1.00 0.00 C ATOM 82 CG PHE A 6 -4.110 4.167 3.360 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.705 4.260 3.374 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.794 3.786 4.530 1.00 0.00 C ATOM 85 CE1 PHE A 6 -1.988 3.945 4.541 1.00 0.00 C ATOM 86 CE2 PHE A 6 -4.075 3.476 5.698 1.00 0.00 C ATOM 87 CZ PHE A 6 -2.672 3.546 5.701 1.00 0.00 C ATOM 0 H PHE A 6 -5.911 2.324 2.435 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.528 3.921 0.178 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.449 5.461 1.703 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.909 4.799 2.411 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.177 4.574 2.486 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.873 3.732 4.530 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.910 4.010 4.546 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.602 3.184 6.594 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.120 3.293 6.594 1.00 0.00 H new ATOM 97 N CYS A 7 -2.930 2.087 0.842 1.00 0.00 N ATOM 98 CA CYS A 7 -1.644 1.667 0.296 1.00 0.00 C ATOM 99 C CYS A 7 -1.737 1.372 -1.205 1.00 0.00 C ATOM 100 O CYS A 7 -0.743 1.506 -1.912 1.00 0.00 O ATOM 101 CB CYS A 7 -1.122 0.441 1.051 1.00 0.00 C ATOM 102 SG CYS A 7 -0.954 0.653 2.843 1.00 0.00 S ATOM 0 H CYS A 7 -3.295 1.466 1.564 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.942 2.490 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.794 -0.396 0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.150 0.168 0.641 1.00 0.00 H new ATOM 107 N TYR A 8 -2.922 0.991 -1.699 1.00 0.00 N ATOM 108 CA TYR A 8 -3.146 0.629 -3.093 1.00 0.00 C ATOM 109 C TYR A 8 -3.750 1.794 -3.887 1.00 0.00 C ATOM 110 O TYR A 8 -3.841 1.707 -5.110 1.00 0.00 O ATOM 111 CB TYR A 8 -4.053 -0.605 -3.149 1.00 0.00 C ATOM 112 CG TYR A 8 -3.493 -1.805 -2.408 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.570 -2.659 -3.042 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.848 -2.035 -1.066 1.00 0.00 C ATOM 115 CE1 TYR A 8 -2.021 -3.747 -2.342 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.296 -3.122 -0.368 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.370 -3.970 -1.000 1.00 0.00 C ATOM 118 OH TYR A 8 -1.812 -5.010 -0.315 1.00 0.00 O ATOM 0 H TYR A 8 -3.763 0.927 -1.126 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.187 0.395 -3.556 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -5.026 -0.350 -2.728 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.218 -0.877 -4.191 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -2.284 -2.478 -4.067 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.546 -1.375 -0.572 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.330 -4.413 -2.837 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.584 -3.307 0.656 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.160 -5.022 0.601 1.00 0.00 H new ATOM 128 N GLU A 9 -4.137 2.884 -3.210 1.00 0.00 N ATOM 129 CA GLU A 9 -4.550 4.129 -3.844 1.00 0.00 C ATOM 130 C GLU A 9 -3.310 5.004 -4.033 1.00 0.00 C ATOM 131 O GLU A 9 -3.038 5.485 -5.131 1.00 0.00 O ATOM 132 CB GLU A 9 -5.582 4.847 -2.965 1.00 0.00 C ATOM 133 CG GLU A 9 -6.857 4.018 -2.784 1.00 0.00 C ATOM 134 CD GLU A 9 -7.871 4.760 -1.919 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.564 5.636 -2.481 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.938 4.441 -0.712 1.00 0.00 O ATOM 0 H GLU A 9 -4.170 2.919 -2.191 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.011 3.926 -4.811 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.144 5.056 -1.989 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.835 5.808 -3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -7.295 3.800 -3.758 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.611 3.061 -2.323 1.00 0.00 H new ATOM 143 N LEU A 10 -2.561 5.193 -2.942 1.00 0.00 N ATOM 144 CA LEU A 10 -1.310 5.926 -2.899 1.00 0.00 C ATOM 145 C LEU A 10 -0.212 5.031 -3.475 1.00 0.00 C ATOM 146 O LEU A 10 0.410 4.252 -2.753 1.00 0.00 O ATOM 147 CB LEU A 10 -1.017 6.339 -1.448 1.00 0.00 C ATOM 148 CG LEU A 10 -2.133 7.187 -0.809 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.752 7.509 0.639 1.00 0.00 C ATOM 150 CD2 LEU A 10 -2.392 8.491 -1.572 1.00 0.00 C ATOM 0 H LEU A 10 -2.829 4.820 -2.031 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.361 6.837 -3.495 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.865 5.442 -0.848 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.084 6.902 -1.421 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.053 6.603 -0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.538 8.109 1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.631 6.581 1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.815 8.066 0.653 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.188 9.049 -1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.482 9.091 -1.586 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.691 8.261 -2.595 1.00 0.00 H new ATOM 162 N ASP A 11 0.008 5.147 -4.791 1.00 0.00 N ATOM 163 CA ASP A 11 0.919 4.306 -5.558 1.00 0.00 C ATOM 164 C ASP A 11 2.359 4.809 -5.437 1.00 0.00 C ATOM 165 O ASP A 11 3.016 5.117 -6.430 1.00 0.00 O ATOM 166 CB ASP A 11 0.443 4.231 -7.015 1.00 0.00 C ATOM 167 CG ASP A 11 -0.970 3.660 -7.126 1.00 0.00 C ATOM 168 OD1 ASP A 11 -1.183 2.551 -6.588 1.00 0.00 O ATOM 169 OD2 ASP A 11 -1.813 4.343 -7.747 1.00 0.00 O ATOM 0 H ASP A 11 -0.459 5.851 -5.362 1.00 0.00 H new ATOM 0 HA ASP A 11 0.912 3.295 -5.152 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.467 5.227 -7.456 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.131 3.611 -7.590 1.00 0.00 H new ATOM 174 N TYR A 12 2.839 4.869 -4.194 1.00 0.00 N ATOM 175 CA TYR A 12 4.211 5.146 -3.809 1.00 0.00 C ATOM 176 C TYR A 12 4.413 4.488 -2.447 1.00 0.00 C ATOM 177 O TYR A 12 3.475 4.440 -1.653 1.00 0.00 O ATOM 178 CB TYR A 12 4.484 6.654 -3.781 1.00 0.00 C ATOM 179 CG TYR A 12 3.544 7.467 -2.910 1.00 0.00 C ATOM 180 CD1 TYR A 12 3.852 7.694 -1.555 1.00 0.00 C ATOM 181 CD2 TYR A 12 2.373 8.019 -3.462 1.00 0.00 C ATOM 182 CE1 TYR A 12 3.002 8.483 -0.763 1.00 0.00 C ATOM 183 CE2 TYR A 12 1.524 8.809 -2.669 1.00 0.00 C ATOM 184 CZ TYR A 12 1.841 9.046 -1.320 1.00 0.00 C ATOM 185 OH TYR A 12 1.028 9.823 -0.548 1.00 0.00 O ATOM 0 H TYR A 12 2.238 4.715 -3.384 1.00 0.00 H new ATOM 0 HA TYR A 12 4.921 4.741 -4.531 1.00 0.00 H new ATOM 0 HB2 TYR A 12 5.505 6.815 -3.435 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.429 7.035 -4.801 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.743 7.261 -1.124 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.127 7.835 -4.497 1.00 0.00 H new ATOM 0 HE1 TYR A 12 3.241 8.657 0.276 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.628 9.234 -3.096 1.00 0.00 H new ATOM 0 HH TYR A 12 0.413 10.325 -1.123 1.00 0.00 H new ATOM 195 N GLU A 13 5.615 3.961 -2.187 1.00 0.00 N ATOM 196 CA GLU A 13 5.876 3.102 -1.043 1.00 0.00 C ATOM 197 C GLU A 13 5.958 3.861 0.287 1.00 0.00 C ATOM 198 O GLU A 13 7.043 4.033 0.840 1.00 0.00 O ATOM 199 CB GLU A 13 7.119 2.247 -1.329 1.00 0.00 C ATOM 200 CG GLU A 13 7.234 1.083 -0.338 1.00 0.00 C ATOM 201 CD GLU A 13 8.429 0.193 -0.658 1.00 0.00 C ATOM 202 OE1 GLU A 13 8.313 -0.589 -1.627 1.00 0.00 O ATOM 203 OE2 GLU A 13 9.439 0.310 0.070 1.00 0.00 O ATOM 0 H GLU A 13 6.434 4.124 -2.772 1.00 0.00 H new ATOM 0 HA GLU A 13 5.020 2.440 -0.911 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.069 1.858 -2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.012 2.869 -1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.331 1.474 0.675 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.320 0.490 -0.364 1.00 0.00 H new ATOM 210 N LEU A 14 4.800 4.291 0.805 1.00 0.00 N ATOM 211 CA LEU A 14 4.667 4.802 2.165 1.00 0.00 C ATOM 212 C LEU A 14 4.403 3.642 3.125 1.00 0.00 C ATOM 213 O LEU A 14 4.858 3.672 4.267 1.00 0.00 O ATOM 214 CB LEU A 14 3.612 5.914 2.284 1.00 0.00 C ATOM 215 CG LEU A 14 2.126 5.510 2.334 1.00 0.00 C ATOM 216 CD1 LEU A 14 1.290 6.743 2.696 1.00 0.00 C ATOM 217 CD2 LEU A 14 1.607 4.945 1.010 1.00 0.00 C ATOM 0 H LEU A 14 3.924 4.292 0.282 1.00 0.00 H new ATOM 0 HA LEU A 14 5.609 5.275 2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.832 6.485 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.744 6.589 1.439 1.00 0.00 H new ATOM 0 HG LEU A 14 2.036 4.722 3.082 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.236 6.469 2.734 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.602 7.121 3.669 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.437 7.516 1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.555 4.681 1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.717 5.695 0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.179 4.056 0.744 1.00 0.00 H new ATOM 229 N CYS A 15 3.682 2.616 2.652 1.00 0.00 N ATOM 230 CA CYS A 15 3.415 1.397 3.396 1.00 0.00 C ATOM 231 C CYS A 15 4.545 0.396 3.111 1.00 0.00 C ATOM 232 O CYS A 15 5.284 0.587 2.146 1.00 0.00 O ATOM 233 CB CYS A 15 2.064 0.816 2.959 1.00 0.00 C ATOM 234 SG CYS A 15 0.639 1.926 3.058 1.00 0.00 S ATOM 0 H CYS A 15 3.264 2.619 1.722 1.00 0.00 H new ATOM 0 HA CYS A 15 3.373 1.605 4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.158 0.472 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.856 -0.062 3.571 1.00 0.00 H new ATOM 239 N PRO A 16 4.703 -0.670 3.917 1.00 0.00 N ATOM 240 CA PRO A 16 5.718 -1.696 3.701 1.00 0.00 C ATOM 241 C PRO A 16 5.707 -2.295 2.290 1.00 0.00 C ATOM 242 O PRO A 16 4.681 -2.293 1.611 1.00 0.00 O ATOM 243 CB PRO A 16 5.449 -2.766 4.761 1.00 0.00 C ATOM 244 CG PRO A 16 4.845 -1.958 5.906 1.00 0.00 C ATOM 245 CD PRO A 16 3.999 -0.924 5.166 1.00 0.00 C ATOM 0 HA PRO A 16 6.712 -1.258 3.791 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.762 -3.531 4.399 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.364 -3.276 5.063 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.241 -2.579 6.567 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.613 -1.489 6.522 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.993 -1.300 4.980 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.895 -0.010 5.751 1.00 0.00 H new ATOM 253 N ASP A 17 6.867 -2.809 1.863 1.00 0.00 N ATOM 254 CA ASP A 17 7.118 -3.331 0.523 1.00 0.00 C ATOM 255 C ASP A 17 6.063 -4.340 0.069 1.00 0.00 C ATOM 256 O ASP A 17 5.637 -4.293 -1.082 1.00 0.00 O ATOM 257 CB ASP A 17 8.512 -3.971 0.464 1.00 0.00 C ATOM 258 CG ASP A 17 9.629 -2.956 0.701 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.765 -2.520 1.865 1.00 0.00 O ATOM 260 OD2 ASP A 17 10.328 -2.637 -0.285 1.00 0.00 O ATOM 0 H ASP A 17 7.685 -2.873 2.469 1.00 0.00 H new ATOM 0 HA ASP A 17 7.064 -2.485 -0.162 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.578 -4.761 1.212 1.00 0.00 H new ATOM 0 HB3 ASP A 17 8.652 -4.441 -0.509 1.00 0.00 H new ATOM 265 N VAL A 18 5.643 -5.245 0.963 1.00 0.00 N ATOM 266 CA VAL A 18 4.666 -6.292 0.673 1.00 0.00 C ATOM 267 C VAL A 18 3.347 -5.733 0.120 1.00 0.00 C ATOM 268 O VAL A 18 2.663 -6.416 -0.640 1.00 0.00 O ATOM 269 CB VAL A 18 4.460 -7.167 1.923 1.00 0.00 C ATOM 270 CG1 VAL A 18 3.712 -6.428 3.041 1.00 0.00 C ATOM 271 CG2 VAL A 18 3.723 -8.468 1.580 1.00 0.00 C ATOM 0 H VAL A 18 5.982 -5.267 1.925 1.00 0.00 H new ATOM 0 HA VAL A 18 5.063 -6.920 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 18 5.458 -7.408 2.290 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.593 -7.090 3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.281 -5.547 3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.730 -6.121 2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.594 -9.062 2.485 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.746 -8.232 1.158 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.305 -9.035 0.853 1.00 0.00 H new ATOM 281 N CYS A 19 2.995 -4.490 0.479 1.00 0.00 N ATOM 282 CA CYS A 19 1.785 -3.817 0.018 1.00 0.00 C ATOM 283 C CYS A 19 1.851 -3.417 -1.464 1.00 0.00 C ATOM 284 O CYS A 19 0.897 -2.829 -1.970 1.00 0.00 O ATOM 285 CB CYS A 19 1.522 -2.583 0.889 1.00 0.00 C ATOM 286 SG CYS A 19 1.627 -2.823 2.683 1.00 0.00 S ATOM 0 H CYS A 19 3.558 -3.919 1.110 1.00 0.00 H new ATOM 0 HA CYS A 19 0.963 -4.526 0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.234 -1.808 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.528 -2.204 0.653 1.00 0.00 H new ATOM 291 N TYR A 20 2.961 -3.717 -2.153 1.00 0.00 N ATOM 292 CA TYR A 20 3.186 -3.415 -3.560 1.00 0.00 C ATOM 293 C TYR A 20 3.770 -4.652 -4.240 1.00 0.00 C ATOM 294 O TYR A 20 3.230 -5.130 -5.237 1.00 0.00 O ATOM 295 CB TYR A 20 4.114 -2.198 -3.676 1.00 0.00 C ATOM 296 CG TYR A 20 3.552 -0.976 -2.980 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.664 -0.125 -3.663 1.00 0.00 C ATOM 298 CD2 TYR A 20 3.864 -0.725 -1.630 1.00 0.00 C ATOM 299 CE1 TYR A 20 2.100 0.979 -3.003 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.296 0.378 -0.971 1.00 0.00 C ATOM 301 CZ TYR A 20 2.397 1.216 -1.650 1.00 0.00 C ATOM 302 OH TYR A 20 1.815 2.259 -0.994 1.00 0.00 O ATOM 0 H TYR A 20 3.753 -4.195 -1.722 1.00 0.00 H new ATOM 0 HA TYR A 20 2.251 -3.163 -4.060 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.085 -2.443 -3.247 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.279 -1.969 -4.729 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.416 -0.321 -4.696 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.540 -1.381 -1.101 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.438 1.646 -3.535 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.551 0.582 0.059 1.00 0.00 H new ATOM 0 HH TYR A 20 2.308 3.083 -1.188 1.00 0.00 H new ATOM 312 N VAL A 21 4.865 -5.178 -3.680 1.00 0.00 N ATOM 313 CA VAL A 21 5.498 -6.416 -4.101 1.00 0.00 C ATOM 314 C VAL A 21 4.687 -7.580 -3.520 1.00 0.00 C ATOM 315 O VAL A 21 5.079 -8.201 -2.534 1.00 0.00 O ATOM 316 CB VAL A 21 6.975 -6.426 -3.653 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.711 -7.647 -4.222 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.708 -5.161 -4.124 1.00 0.00 C ATOM 0 H VAL A 21 5.344 -4.733 -2.897 1.00 0.00 H new ATOM 0 HA VAL A 21 5.507 -6.514 -5.187 1.00 0.00 H new ATOM 0 HB VAL A 21 6.975 -6.465 -2.564 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.750 -7.632 -3.892 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.231 -8.559 -3.867 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.675 -7.618 -5.311 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.746 -5.197 -3.793 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.676 -5.106 -5.212 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.223 -4.281 -3.701 1.00 0.00 H new HETATM 328 N NH2 A 22 3.537 -7.871 -4.130 1.00 0.00 N TER 331 NH2 A 22