USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 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 Single : A 1 VAL N :NH3+ -170:sc= -0.156 (180deg=-0.342) USER MOD Single : A 2 GLN : amide:sc= 0.29 X(o=0.29,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 8 TYR OH : rot 12:sc= 1.04 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 16:sc= 0.984 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -6.698 -7.154 2.446 1.00 0.00 N ATOM 2 CA VAL A 1 -6.658 -7.847 3.748 1.00 0.00 C ATOM 3 C VAL A 1 -5.248 -7.873 4.345 1.00 0.00 C ATOM 4 O VAL A 1 -5.090 -7.692 5.551 1.00 0.00 O ATOM 5 CB VAL A 1 -7.282 -9.255 3.683 1.00 0.00 C ATOM 6 CG1 VAL A 1 -8.768 -9.176 3.313 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.565 -10.196 2.704 1.00 0.00 C ATOM 0 H1 VAL A 1 -7.687 -7.010 2.159 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.224 -6.232 2.529 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.211 -7.731 1.731 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.279 -7.262 4.427 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.166 -9.675 4.682 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -9.187 -10.181 3.273 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.299 -8.591 4.064 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.876 -8.699 2.339 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.056 -11.169 2.709 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.604 -9.775 1.700 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.525 -10.313 3.008 1.00 0.00 H new ATOM 19 N GLN A 2 -4.227 -8.085 3.504 1.00 0.00 N ATOM 20 CA GLN A 2 -2.829 -8.078 3.914 1.00 0.00 C ATOM 21 C GLN A 2 -2.424 -6.688 4.401 1.00 0.00 C ATOM 22 O GLN A 2 -1.793 -6.551 5.448 1.00 0.00 O ATOM 23 CB GLN A 2 -1.949 -8.509 2.730 1.00 0.00 C ATOM 24 CG GLN A 2 -0.475 -8.655 3.138 1.00 0.00 C ATOM 25 CD GLN A 2 0.433 -8.843 1.926 1.00 0.00 C ATOM 26 OE1 GLN A 2 0.864 -9.955 1.631 1.00 0.00 O ATOM 27 NE2 GLN A 2 0.736 -7.747 1.228 1.00 0.00 N ATOM 0 H GLN A 2 -4.357 -8.268 2.509 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.692 -8.779 4.737 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -2.312 -9.457 2.334 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.033 -7.775 1.928 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -0.162 -7.770 3.693 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.366 -9.507 3.809 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.356 -6.843 1.508 1.00 0.00 H new ATOM 0 HE22 GLN A 2 1.348 -7.813 0.414 1.00 0.00 H new ATOM 36 N CYS A 3 -2.776 -5.672 3.608 1.00 0.00 N ATOM 37 CA CYS A 3 -2.320 -4.299 3.749 1.00 0.00 C ATOM 38 C CYS A 3 -3.503 -3.344 3.528 1.00 0.00 C ATOM 39 O CYS A 3 -4.347 -3.643 2.683 1.00 0.00 O ATOM 40 CB CYS A 3 -1.215 -4.087 2.712 1.00 0.00 C ATOM 41 SG CYS A 3 -0.526 -2.422 2.634 1.00 0.00 S ATOM 0 H CYS A 3 -3.412 -5.796 2.820 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.928 -4.099 4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.406 -4.786 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.610 -4.343 1.729 1.00 0.00 H new ATOM 46 N PRO A 4 -3.599 -2.218 4.265 1.00 0.00 N ATOM 47 CA PRO A 4 -4.684 -1.249 4.138 1.00 0.00 C ATOM 48 C PRO A 4 -4.959 -0.760 2.713 1.00 0.00 C ATOM 49 O PRO A 4 -4.076 -0.766 1.857 1.00 0.00 O ATOM 50 CB PRO A 4 -4.290 -0.071 5.028 1.00 0.00 C ATOM 51 CG PRO A 4 -3.480 -0.737 6.133 1.00 0.00 C ATOM 52 CD PRO A 4 -2.742 -1.846 5.385 1.00 0.00 C ATOM 0 HA PRO A 4 -5.615 -1.733 4.434 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.701 0.667 4.484 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.164 0.447 5.423 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.790 -0.039 6.606 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.120 -1.136 6.920 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.770 -1.499 5.034 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.559 -2.701 6.036 1.00 0.00 H new ATOM 60 N HIS A 5 -6.202 -0.321 2.483 1.00 0.00 N ATOM 61 CA HIS A 5 -6.699 0.129 1.191 1.00 0.00 C ATOM 62 C HIS A 5 -5.969 1.378 0.693 1.00 0.00 C ATOM 63 O HIS A 5 -5.589 1.432 -0.475 1.00 0.00 O ATOM 64 CB HIS A 5 -8.206 0.391 1.295 1.00 0.00 C ATOM 65 CG HIS A 5 -8.815 0.908 0.016 1.00 0.00 C ATOM 66 ND1 HIS A 5 -8.757 0.203 -1.177 1.00 0.00 N ATOM 67 CD2 HIS A 5 -9.481 2.072 -0.283 1.00 0.00 C ATOM 68 CE1 HIS A 5 -9.384 0.943 -2.108 1.00 0.00 C ATOM 69 NE2 HIS A 5 -9.850 2.097 -1.624 1.00 0.00 N ATOM 0 H HIS A 5 -6.907 -0.270 3.219 1.00 0.00 H new ATOM 0 HA HIS A 5 -6.508 -0.657 0.461 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -8.709 -0.533 1.580 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.388 1.112 2.092 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.689 2.860 0.426 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.499 0.637 -3.137 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.359 2.827 -2.122 1.00 0.00 H new ATOM 77 N PHE A 6 -5.790 2.380 1.567 1.00 0.00 N ATOM 78 CA PHE A 6 -5.219 3.676 1.209 1.00 0.00 C ATOM 79 C PHE A 6 -3.851 3.549 0.532 1.00 0.00 C ATOM 80 O PHE A 6 -3.517 4.365 -0.323 1.00 0.00 O ATOM 81 CB PHE A 6 -5.154 4.599 2.433 1.00 0.00 C ATOM 82 CG PHE A 6 -4.147 4.204 3.498 1.00 0.00 C ATOM 83 CD1 PHE A 6 -2.805 4.620 3.388 1.00 0.00 C ATOM 84 CD2 PHE A 6 -4.558 3.471 4.627 1.00 0.00 C ATOM 85 CE1 PHE A 6 -1.877 4.284 4.388 1.00 0.00 C ATOM 86 CE2 PHE A 6 -3.630 3.146 5.632 1.00 0.00 C ATOM 87 CZ PHE A 6 -2.287 3.540 5.506 1.00 0.00 C ATOM 0 H PHE A 6 -6.042 2.307 2.553 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.885 4.127 0.474 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.920 5.608 2.093 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.143 4.638 2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.489 5.199 2.533 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.587 3.158 4.721 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.848 4.598 4.297 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.950 2.593 6.502 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.571 3.271 6.268 1.00 0.00 H new ATOM 97 N CYS A 7 -3.076 2.523 0.905 1.00 0.00 N ATOM 98 CA CYS A 7 -1.771 2.213 0.336 1.00 0.00 C ATOM 99 C CYS A 7 -1.813 2.090 -1.189 1.00 0.00 C ATOM 100 O CYS A 7 -0.817 2.378 -1.847 1.00 0.00 O ATOM 101 CB CYS A 7 -1.251 0.914 0.958 1.00 0.00 C ATOM 102 SG CYS A 7 -1.063 0.968 2.758 1.00 0.00 S ATOM 0 H CYS A 7 -3.355 1.868 1.636 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.098 3.039 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.933 0.104 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.286 0.673 0.511 1.00 0.00 H new ATOM 107 N TYR A 8 -2.956 1.672 -1.746 1.00 0.00 N ATOM 108 CA TYR A 8 -3.146 1.446 -3.172 1.00 0.00 C ATOM 109 C TYR A 8 -3.846 2.628 -3.852 1.00 0.00 C ATOM 110 O TYR A 8 -3.892 2.673 -5.079 1.00 0.00 O ATOM 111 CB TYR A 8 -3.956 0.159 -3.359 1.00 0.00 C ATOM 112 CG TYR A 8 -3.336 -1.048 -2.682 1.00 0.00 C ATOM 113 CD1 TYR A 8 -2.189 -1.646 -3.235 1.00 0.00 C ATOM 114 CD2 TYR A 8 -3.861 -1.532 -1.469 1.00 0.00 C ATOM 115 CE1 TYR A 8 -1.600 -2.755 -2.605 1.00 0.00 C ATOM 116 CE2 TYR A 8 -3.270 -2.640 -0.838 1.00 0.00 C ATOM 117 CZ TYR A 8 -2.152 -3.264 -1.415 1.00 0.00 C ATOM 118 OH TYR A 8 -1.610 -4.364 -0.821 1.00 0.00 O ATOM 0 H TYR A 8 -3.793 1.478 -1.197 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.169 1.347 -3.645 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.961 0.311 -2.965 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.059 -0.045 -4.425 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.761 -1.252 -4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.719 -1.051 -1.023 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -0.723 -3.217 -3.034 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.676 -3.012 0.091 1.00 0.00 H new ATOM 0 HH TYR A 8 -0.743 -4.564 -1.232 1.00 0.00 H new ATOM 128 N GLU A 9 -4.371 3.585 -3.074 1.00 0.00 N ATOM 129 CA GLU A 9 -4.985 4.800 -3.592 1.00 0.00 C ATOM 130 C GLU A 9 -3.900 5.866 -3.732 1.00 0.00 C ATOM 131 O GLU A 9 -3.780 6.503 -4.776 1.00 0.00 O ATOM 132 CB GLU A 9 -6.109 5.269 -2.655 1.00 0.00 C ATOM 133 CG GLU A 9 -7.144 4.173 -2.368 1.00 0.00 C ATOM 134 CD GLU A 9 -7.700 3.552 -3.646 1.00 0.00 C ATOM 135 OE1 GLU A 9 -8.558 4.212 -4.272 1.00 0.00 O ATOM 136 OE2 GLU A 9 -7.257 2.430 -3.975 1.00 0.00 O ATOM 0 H GLU A 9 -4.378 3.529 -2.056 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.432 4.611 -4.568 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.674 5.606 -1.714 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -6.611 6.128 -3.100 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.686 3.394 -1.758 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.963 4.594 -1.785 1.00 0.00 H new ATOM 143 N LEU A 10 -3.098 6.034 -2.675 1.00 0.00 N ATOM 144 CA LEU A 10 -1.888 6.836 -2.688 1.00 0.00 C ATOM 145 C LEU A 10 -0.858 6.050 -3.497 1.00 0.00 C ATOM 146 O LEU A 10 -0.307 5.069 -3.003 1.00 0.00 O ATOM 147 CB LEU A 10 -1.410 7.073 -1.246 1.00 0.00 C ATOM 148 CG LEU A 10 -2.162 8.208 -0.527 1.00 0.00 C ATOM 149 CD1 LEU A 10 -3.683 8.013 -0.482 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.640 8.316 0.909 1.00 0.00 C ATOM 0 H LEU A 10 -3.284 5.603 -1.770 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.051 7.816 -3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.529 6.151 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.345 7.305 -1.258 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.976 9.117 -1.099 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.142 8.853 0.040 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.073 7.960 -1.498 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.916 7.087 0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.166 9.117 1.428 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.810 7.374 1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.572 8.534 0.893 1.00 0.00 H new ATOM 162 N ASP A 11 -0.625 6.468 -4.748 1.00 0.00 N ATOM 163 CA ASP A 11 0.155 5.727 -5.733 1.00 0.00 C ATOM 164 C ASP A 11 1.654 5.972 -5.548 1.00 0.00 C ATOM 165 O ASP A 11 2.345 6.421 -6.461 1.00 0.00 O ATOM 166 CB ASP A 11 -0.320 6.096 -7.145 1.00 0.00 C ATOM 167 CG ASP A 11 -1.808 5.807 -7.342 1.00 0.00 C ATOM 168 OD1 ASP A 11 -2.183 4.623 -7.198 1.00 0.00 O ATOM 169 OD2 ASP A 11 -2.542 6.776 -7.633 1.00 0.00 O ATOM 0 H ASP A 11 -0.985 7.353 -5.106 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.004 4.659 -5.587 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.129 7.154 -7.327 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.258 5.536 -7.880 1.00 0.00 H new ATOM 174 N TYR A 12 2.145 5.658 -4.348 1.00 0.00 N ATOM 175 CA TYR A 12 3.540 5.718 -3.950 1.00 0.00 C ATOM 176 C TYR A 12 3.708 4.846 -2.707 1.00 0.00 C ATOM 177 O TYR A 12 2.765 4.685 -1.932 1.00 0.00 O ATOM 178 CB TYR A 12 3.982 7.170 -3.718 1.00 0.00 C ATOM 179 CG TYR A 12 3.071 7.996 -2.828 1.00 0.00 C ATOM 180 CD1 TYR A 12 1.998 8.714 -3.392 1.00 0.00 C ATOM 181 CD2 TYR A 12 3.316 8.080 -1.445 1.00 0.00 C ATOM 182 CE1 TYR A 12 1.178 9.514 -2.578 1.00 0.00 C ATOM 183 CE2 TYR A 12 2.498 8.885 -0.632 1.00 0.00 C ATOM 184 CZ TYR A 12 1.439 9.614 -1.201 1.00 0.00 C ATOM 185 OH TYR A 12 0.664 10.423 -0.423 1.00 0.00 O ATOM 0 H TYR A 12 1.541 5.338 -3.591 1.00 0.00 H new ATOM 0 HA TYR A 12 4.185 5.336 -4.741 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.980 7.162 -3.279 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.063 7.666 -4.685 1.00 0.00 H new ATOM 0 HD1 TYR A 12 1.805 8.649 -4.453 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.133 7.526 -1.007 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.347 10.052 -3.011 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.684 8.943 0.430 1.00 0.00 H new ATOM 0 HH TYR A 12 0.975 10.379 0.505 1.00 0.00 H new ATOM 195 N GLU A 13 4.900 4.263 -2.531 1.00 0.00 N ATOM 196 CA GLU A 13 5.145 3.238 -1.527 1.00 0.00 C ATOM 197 C GLU A 13 5.428 3.838 -0.147 1.00 0.00 C ATOM 198 O GLU A 13 6.523 3.679 0.388 1.00 0.00 O ATOM 199 CB GLU A 13 6.269 2.301 -1.996 1.00 0.00 C ATOM 200 CG GLU A 13 5.928 1.630 -3.333 1.00 0.00 C ATOM 201 CD GLU A 13 6.947 0.549 -3.680 1.00 0.00 C ATOM 202 OE1 GLU A 13 6.736 -0.599 -3.232 1.00 0.00 O ATOM 203 OE2 GLU A 13 7.922 0.891 -4.384 1.00 0.00 O ATOM 0 H GLU A 13 5.722 4.495 -3.088 1.00 0.00 H new ATOM 0 HA GLU A 13 4.236 2.647 -1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.195 2.867 -2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.445 1.536 -1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.932 1.191 -3.280 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.904 2.379 -4.124 1.00 0.00 H new ATOM 210 N LEU A 14 4.425 4.504 0.439 1.00 0.00 N ATOM 211 CA LEU A 14 4.475 4.950 1.826 1.00 0.00 C ATOM 212 C LEU A 14 4.323 3.776 2.798 1.00 0.00 C ATOM 213 O LEU A 14 4.858 3.823 3.905 1.00 0.00 O ATOM 214 CB LEU A 14 3.457 6.069 2.103 1.00 0.00 C ATOM 215 CG LEU A 14 1.982 5.655 2.271 1.00 0.00 C ATOM 216 CD1 LEU A 14 1.198 6.862 2.796 1.00 0.00 C ATOM 217 CD2 LEU A 14 1.336 5.173 0.966 1.00 0.00 C ATOM 0 H LEU A 14 3.558 4.746 -0.040 1.00 0.00 H new ATOM 0 HA LEU A 14 5.463 5.378 1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.767 6.590 3.009 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.515 6.788 1.286 1.00 0.00 H new ATOM 0 HG LEU A 14 1.955 4.817 2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.150 6.589 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.609 7.173 3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.276 7.684 2.084 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.298 4.897 1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.370 5.973 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.879 4.306 0.589 1.00 0.00 H new ATOM 229 N CYS A 15 3.600 2.727 2.385 1.00 0.00 N ATOM 230 CA CYS A 15 3.342 1.541 3.190 1.00 0.00 C ATOM 231 C CYS A 15 4.458 0.513 2.958 1.00 0.00 C ATOM 232 O CYS A 15 5.229 0.669 2.011 1.00 0.00 O ATOM 233 CB CYS A 15 1.969 0.980 2.799 1.00 0.00 C ATOM 234 SG CYS A 15 0.594 2.136 3.032 1.00 0.00 S ATOM 0 H CYS A 15 3.172 2.685 1.460 1.00 0.00 H new ATOM 0 HA CYS A 15 3.332 1.786 4.252 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.999 0.676 1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.776 0.082 3.386 1.00 0.00 H new ATOM 239 N PRO A 16 4.576 -0.533 3.798 1.00 0.00 N ATOM 240 CA PRO A 16 5.593 -1.567 3.652 1.00 0.00 C ATOM 241 C PRO A 16 5.618 -2.198 2.258 1.00 0.00 C ATOM 242 O PRO A 16 4.581 -2.322 1.608 1.00 0.00 O ATOM 243 CB PRO A 16 5.280 -2.608 4.730 1.00 0.00 C ATOM 244 CG PRO A 16 4.638 -1.765 5.827 1.00 0.00 C ATOM 245 CD PRO A 16 3.816 -0.761 5.020 1.00 0.00 C ATOM 0 HA PRO A 16 6.587 -1.137 3.772 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.604 -3.381 4.364 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.180 -3.112 5.080 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.013 -2.365 6.489 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.383 -1.273 6.452 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.824 -1.154 4.798 1.00 0.00 H new ATOM 0 HD3 PRO A 16 3.675 0.167 5.574 1.00 0.00 H new ATOM 253 N ASP A 17 6.814 -2.592 1.807 1.00 0.00 N ATOM 254 CA ASP A 17 7.058 -3.109 0.466 1.00 0.00 C ATOM 255 C ASP A 17 6.139 -4.281 0.109 1.00 0.00 C ATOM 256 O ASP A 17 5.676 -4.358 -1.024 1.00 0.00 O ATOM 257 CB ASP A 17 8.536 -3.492 0.306 1.00 0.00 C ATOM 258 CG ASP A 17 8.939 -4.662 1.203 1.00 0.00 C ATOM 259 OD1 ASP A 17 9.141 -4.409 2.411 1.00 0.00 O ATOM 260 OD2 ASP A 17 9.031 -5.787 0.667 1.00 0.00 O ATOM 0 H ASP A 17 7.656 -2.557 2.382 1.00 0.00 H new ATOM 0 HA ASP A 17 6.822 -2.311 -0.238 1.00 0.00 H new ATOM 0 HB2 ASP A 17 8.730 -3.753 -0.734 1.00 0.00 H new ATOM 0 HB3 ASP A 17 9.159 -2.628 0.539 1.00 0.00 H new ATOM 265 N VAL A 18 5.876 -5.180 1.068 1.00 0.00 N ATOM 266 CA VAL A 18 5.082 -6.390 0.878 1.00 0.00 C ATOM 267 C VAL A 18 3.673 -6.101 0.338 1.00 0.00 C ATOM 268 O VAL A 18 3.102 -6.943 -0.353 1.00 0.00 O ATOM 269 CB VAL A 18 5.062 -7.204 2.185 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.251 -6.518 3.293 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.528 -8.623 1.956 1.00 0.00 C ATOM 0 H VAL A 18 6.222 -5.077 2.022 1.00 0.00 H new ATOM 0 HA VAL A 18 5.558 -6.992 0.104 1.00 0.00 H new ATOM 0 HB VAL A 18 6.099 -7.264 2.517 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.270 -7.134 4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.686 -5.543 3.512 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.220 -6.389 2.963 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.528 -9.169 2.900 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.511 -8.571 1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.165 -9.140 1.238 1.00 0.00 H new ATOM 281 N CYS A 19 3.121 -4.914 0.635 1.00 0.00 N ATOM 282 CA CYS A 19 1.846 -4.453 0.095 1.00 0.00 C ATOM 283 C CYS A 19 1.841 -4.540 -1.432 1.00 0.00 C ATOM 284 O CYS A 19 0.857 -4.976 -2.026 1.00 0.00 O ATOM 285 CB CYS A 19 1.588 -3.005 0.526 1.00 0.00 C ATOM 286 SG CYS A 19 1.470 -2.732 2.312 1.00 0.00 S ATOM 0 H CYS A 19 3.559 -4.243 1.266 1.00 0.00 H new ATOM 0 HA CYS A 19 1.057 -5.096 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.389 -2.379 0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.662 -2.666 0.062 1.00 0.00 H new ATOM 291 N TYR A 20 2.946 -4.126 -2.058 1.00 0.00 N ATOM 292 CA TYR A 20 3.069 -3.958 -3.497 1.00 0.00 C ATOM 293 C TYR A 20 3.765 -5.184 -4.089 1.00 0.00 C ATOM 294 O TYR A 20 3.284 -5.763 -5.061 1.00 0.00 O ATOM 295 CB TYR A 20 3.855 -2.668 -3.769 1.00 0.00 C ATOM 296 CG TYR A 20 3.319 -1.464 -3.014 1.00 0.00 C ATOM 297 CD1 TYR A 20 2.193 -0.772 -3.497 1.00 0.00 C ATOM 298 CD2 TYR A 20 3.893 -1.087 -1.784 1.00 0.00 C ATOM 299 CE1 TYR A 20 1.670 0.316 -2.776 1.00 0.00 C ATOM 300 CE2 TYR A 20 3.367 -0.003 -1.063 1.00 0.00 C ATOM 301 CZ TYR A 20 2.259 0.703 -1.558 1.00 0.00 C ATOM 302 OH TYR A 20 1.765 1.763 -0.855 1.00 0.00 O ATOM 0 H TYR A 20 3.803 -3.893 -1.556 1.00 0.00 H new ATOM 0 HA TYR A 20 2.090 -3.873 -3.969 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.899 -2.823 -3.496 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.833 -2.456 -4.838 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.729 -1.077 -4.423 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.740 -1.633 -1.395 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.815 0.855 -3.157 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.816 0.289 -0.125 1.00 0.00 H new ATOM 0 HH TYR A 20 0.871 1.988 -1.188 1.00 0.00 H new ATOM 312 N VAL A 21 4.886 -5.587 -3.479 1.00 0.00 N ATOM 313 CA VAL A 21 5.625 -6.793 -3.810 1.00 0.00 C ATOM 314 C VAL A 21 4.916 -7.975 -3.139 1.00 0.00 C ATOM 315 O VAL A 21 5.385 -8.520 -2.142 1.00 0.00 O ATOM 316 CB VAL A 21 7.096 -6.639 -3.369 1.00 0.00 C ATOM 317 CG1 VAL A 21 7.943 -7.823 -3.859 1.00 0.00 C ATOM 318 CG2 VAL A 21 7.714 -5.348 -3.927 1.00 0.00 C ATOM 0 H VAL A 21 5.311 -5.059 -2.717 1.00 0.00 H new ATOM 0 HA VAL A 21 5.645 -6.973 -4.885 1.00 0.00 H new ATOM 0 HB VAL A 21 7.095 -6.605 -2.280 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.975 -7.690 -3.535 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.548 -8.750 -3.443 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.907 -7.870 -4.947 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.750 -5.269 -3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.679 -5.369 -5.016 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.151 -4.488 -3.563 1.00 0.00 H new HETATM 328 N NH2 A 22 3.765 -8.370 -3.687 1.00 0.00 N TER 331 NH2 A 22