USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.0991 K(o=-0.099,f=-0.7) USER MOD Single : A 7 ASN :FLIP amide:sc= -8.33! C(o=-9.2!,f=-8.3!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 171:sc= -5.38! USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.412 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0561 USER MOD Single : A 18 SER OG : rot -43:sc= 0.227 USER MOD Single : A 24 ASN : amide:sc= -1.96 K(o=-2,f=-6.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.142 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.741 6.872 2.804 1.00 0.00 N ATOM 2 CA ASP A 1 -11.677 6.242 1.969 1.00 0.00 C ATOM 3 C ASP A 1 -10.350 6.217 2.731 1.00 0.00 C ATOM 4 O ASP A 1 -10.028 7.129 3.467 1.00 0.00 O ATOM 5 CB ASP A 1 -11.568 7.133 0.730 1.00 0.00 C ATOM 6 CG ASP A 1 -11.050 6.309 -0.450 1.00 0.00 C ATOM 7 OD1 ASP A 1 -10.884 5.112 -0.285 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.830 6.890 -1.501 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.636 6.883 2.275 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.863 6.326 3.681 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.466 7.847 3.039 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.912 5.210 1.710 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.542 7.559 0.489 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.895 7.967 0.928 1.00 0.00 H new ATOM 15 N HIS A 2 -9.577 5.179 2.561 1.00 0.00 N ATOM 16 CA HIS A 2 -8.271 5.096 3.275 1.00 0.00 C ATOM 17 C HIS A 2 -7.130 5.486 2.332 1.00 0.00 C ATOM 18 O HIS A 2 -7.353 5.927 1.222 1.00 0.00 O ATOM 19 CB HIS A 2 -8.145 3.631 3.694 1.00 0.00 C ATOM 20 CG HIS A 2 -9.024 3.374 4.888 1.00 0.00 C ATOM 21 ND1 HIS A 2 -9.811 4.366 5.454 1.00 0.00 N ATOM 22 CD2 HIS A 2 -9.246 2.245 5.638 1.00 0.00 C ATOM 23 CE1 HIS A 2 -10.464 3.819 6.496 1.00 0.00 C ATOM 24 NE2 HIS A 2 -10.156 2.530 6.653 1.00 0.00 N ATOM 0 H HIS A 2 -9.793 4.385 1.959 1.00 0.00 H new ATOM 0 HA HIS A 2 -8.221 5.770 4.130 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -8.434 2.980 2.869 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -7.108 3.399 3.936 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -8.785 1.283 5.467 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -11.154 4.358 7.129 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -10.511 1.891 7.364 1.00 0.00 H new ATOM 32 N VAL A 3 -5.907 5.327 2.763 1.00 0.00 N ATOM 33 CA VAL A 3 -4.760 5.692 1.884 1.00 0.00 C ATOM 34 C VAL A 3 -3.561 4.779 2.157 1.00 0.00 C ATOM 35 O VAL A 3 -3.146 4.599 3.285 1.00 0.00 O ATOM 36 CB VAL A 3 -4.428 7.141 2.244 1.00 0.00 C ATOM 37 CG1 VAL A 3 -3.679 7.187 3.578 1.00 0.00 C ATOM 38 CG2 VAL A 3 -3.552 7.748 1.147 1.00 0.00 C ATOM 0 H VAL A 3 -5.654 4.962 3.681 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.003 5.580 0.827 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.353 7.711 2.333 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.445 8.222 3.829 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.303 6.756 4.361 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.754 6.616 3.496 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.314 8.781 1.401 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.629 7.174 1.059 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.087 7.722 0.198 1.00 0.00 H new ATOM 48 N CYS A 4 -3.000 4.205 1.129 1.00 0.00 N ATOM 49 CA CYS A 4 -1.823 3.308 1.318 1.00 0.00 C ATOM 50 C CYS A 4 -0.704 3.723 0.361 1.00 0.00 C ATOM 51 O CYS A 4 -0.919 3.872 -0.826 1.00 0.00 O ATOM 52 CB CYS A 4 -2.320 1.898 0.978 1.00 0.00 C ATOM 53 SG CYS A 4 -3.962 1.626 1.696 1.00 0.00 S ATOM 0 H CYS A 4 -3.306 4.318 0.163 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.426 3.357 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.362 1.770 -0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.620 1.155 1.360 1.00 0.00 H new ATOM 58 N ASP A 5 0.485 3.916 0.862 1.00 0.00 N ATOM 59 CA ASP A 5 1.608 4.324 -0.031 1.00 0.00 C ATOM 60 C ASP A 5 1.312 5.708 -0.635 1.00 0.00 C ATOM 61 O ASP A 5 1.982 6.163 -1.539 1.00 0.00 O ATOM 62 CB ASP A 5 1.673 3.214 -1.101 1.00 0.00 C ATOM 63 CG ASP A 5 1.848 3.806 -2.502 1.00 0.00 C ATOM 64 OD1 ASP A 5 0.895 4.382 -2.998 1.00 0.00 O ATOM 65 OD2 ASP A 5 2.929 3.675 -3.053 1.00 0.00 O ATOM 0 H ASP A 5 0.728 3.810 1.847 1.00 0.00 H new ATOM 0 HA ASP A 5 2.563 4.423 0.484 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.502 2.541 -0.881 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.761 2.618 -1.066 1.00 0.00 H new ATOM 70 N ASP A 6 0.314 6.380 -0.126 1.00 0.00 N ATOM 71 CA ASP A 6 -0.034 7.735 -0.649 1.00 0.00 C ATOM 72 C ASP A 6 -0.596 7.640 -2.074 1.00 0.00 C ATOM 73 O ASP A 6 -1.795 7.624 -2.274 1.00 0.00 O ATOM 74 CB ASP A 6 1.276 8.528 -0.633 1.00 0.00 C ATOM 75 CG ASP A 6 1.165 9.670 0.378 1.00 0.00 C ATOM 76 OD1 ASP A 6 0.377 9.543 1.301 1.00 0.00 O ATOM 77 OD2 ASP A 6 1.868 10.653 0.212 1.00 0.00 O ATOM 0 H ASP A 6 -0.279 6.047 0.634 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.803 8.216 -0.044 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.107 7.874 -0.370 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.486 8.926 -1.626 1.00 0.00 H new ATOM 82 N ASN A 7 0.252 7.588 -3.067 1.00 0.00 N ATOM 83 CA ASN A 7 -0.253 7.506 -4.470 1.00 0.00 C ATOM 84 C ASN A 7 -1.295 6.388 -4.597 1.00 0.00 C ATOM 85 O ASN A 7 -2.186 6.451 -5.422 1.00 0.00 O ATOM 86 CB ASN A 7 0.979 7.205 -5.326 1.00 0.00 C ATOM 87 CG ASN A 7 1.450 5.776 -5.062 1.00 0.00 C ATOM 88 OD1 ASN A 7 0.826 4.782 -5.632 1.00 0.00 O flip ATOM 89 ND2 ASN A 7 2.396 5.560 -4.331 1.00 0.00 N flip ATOM 0 H ASN A 7 1.267 7.599 -2.969 1.00 0.00 H new ATOM 0 HA ASN A 7 -0.744 8.427 -4.784 1.00 0.00 H new ATOM 0 HB2 ASN A 7 0.740 7.331 -6.382 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.777 7.910 -5.094 1.00 0.00 H new ATOM 0 HD21 ASN A 7 2.884 6.337 -3.885 1.00 0.00 H new ATOM 0 HD22 ASN A 7 2.702 4.602 -4.163 1.00 0.00 H new ATOM 96 N PHE A 8 -1.198 5.371 -3.783 1.00 0.00 N ATOM 97 CA PHE A 8 -2.194 4.259 -3.854 1.00 0.00 C ATOM 98 C PHE A 8 -3.195 4.389 -2.702 1.00 0.00 C ATOM 99 O PHE A 8 -2.870 4.882 -1.639 1.00 0.00 O ATOM 100 CB PHE A 8 -1.374 2.975 -3.713 1.00 0.00 C ATOM 101 CG PHE A 8 -2.041 1.861 -4.485 1.00 0.00 C ATOM 102 CD1 PHE A 8 -1.869 1.770 -5.872 1.00 0.00 C ATOM 103 CD2 PHE A 8 -2.832 0.918 -3.816 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.487 0.738 -6.589 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.449 -0.115 -4.533 1.00 0.00 C ATOM 106 CZ PHE A 8 -3.276 -0.205 -5.919 1.00 0.00 C ATOM 0 H PHE A 8 -0.474 5.261 -3.073 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.765 4.270 -4.782 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -0.362 3.135 -4.086 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.286 2.701 -2.662 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.259 2.496 -6.389 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.966 0.988 -2.747 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -2.355 0.669 -7.659 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.058 -0.842 -4.016 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.751 -1.002 -6.472 1.00 0.00 H new ATOM 116 N SER A 9 -4.412 3.958 -2.899 1.00 0.00 N ATOM 117 CA SER A 9 -5.423 4.070 -1.808 1.00 0.00 C ATOM 118 C SER A 9 -6.463 2.949 -1.916 1.00 0.00 C ATOM 119 O SER A 9 -6.569 2.280 -2.925 1.00 0.00 O ATOM 120 CB SER A 9 -6.084 5.432 -2.022 1.00 0.00 C ATOM 121 OG SER A 9 -6.674 5.469 -3.315 1.00 0.00 O ATOM 0 H SER A 9 -4.749 3.535 -3.764 1.00 0.00 H new ATOM 0 HA SER A 9 -4.969 3.982 -0.821 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.842 5.605 -1.258 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.345 6.227 -1.924 1.00 0.00 H new ATOM 0 HG SER A 9 -7.100 6.340 -3.455 1.00 0.00 H new ATOM 127 N CYS A 10 -7.233 2.744 -0.880 1.00 0.00 N ATOM 128 CA CYS A 10 -8.269 1.671 -0.912 1.00 0.00 C ATOM 129 C CYS A 10 -9.509 2.120 -0.127 1.00 0.00 C ATOM 130 O CYS A 10 -9.394 2.694 0.938 1.00 0.00 O ATOM 131 CB CYS A 10 -7.607 0.463 -0.245 1.00 0.00 C ATOM 132 SG CYS A 10 -7.029 -0.690 -1.518 1.00 0.00 S ATOM 0 H CYS A 10 -7.189 3.275 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.602 1.439 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.770 0.789 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.316 -0.035 0.416 1.00 0.00 H new ATOM 137 N PRO A 11 -10.659 1.852 -0.691 1.00 0.00 N ATOM 138 CA PRO A 11 -11.940 2.244 -0.048 1.00 0.00 C ATOM 139 C PRO A 11 -12.258 1.342 1.151 1.00 0.00 C ATOM 140 O PRO A 11 -13.152 0.522 1.099 1.00 0.00 O ATOM 141 CB PRO A 11 -12.970 2.049 -1.158 1.00 0.00 C ATOM 142 CG PRO A 11 -12.368 1.033 -2.075 1.00 0.00 C ATOM 143 CD PRO A 11 -10.870 1.167 -1.971 1.00 0.00 C ATOM 0 HA PRO A 11 -11.919 3.261 0.344 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.922 1.702 -0.756 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -13.167 2.985 -1.681 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.684 0.028 -1.796 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.698 1.198 -3.101 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.381 0.193 -1.987 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.463 1.742 -2.803 1.00 0.00 H new ATOM 151 N ALA A 12 -11.539 1.494 2.232 1.00 0.00 N ATOM 152 CA ALA A 12 -11.807 0.650 3.437 1.00 0.00 C ATOM 153 C ALA A 12 -12.100 -0.798 3.033 1.00 0.00 C ATOM 154 O ALA A 12 -12.780 -1.522 3.732 1.00 0.00 O ATOM 155 CB ALA A 12 -13.038 1.275 4.089 1.00 0.00 C ATOM 0 H ALA A 12 -10.778 2.165 2.334 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.950 0.620 4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.301 0.712 4.984 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.821 2.308 4.361 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.872 1.252 3.388 1.00 0.00 H new ATOM 161 N GLY A 13 -11.592 -1.226 1.912 1.00 0.00 N ATOM 162 CA GLY A 13 -11.841 -2.626 1.466 1.00 0.00 C ATOM 163 C GLY A 13 -10.515 -3.272 1.066 1.00 0.00 C ATOM 164 O GLY A 13 -10.409 -3.909 0.037 1.00 0.00 O ATOM 0 H GLY A 13 -11.014 -0.667 1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.310 -3.197 2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.532 -2.634 0.623 1.00 0.00 H new ATOM 168 N SER A 14 -9.501 -3.110 1.871 1.00 0.00 N ATOM 169 CA SER A 14 -8.180 -3.711 1.534 1.00 0.00 C ATOM 170 C SER A 14 -7.197 -3.511 2.692 1.00 0.00 C ATOM 171 O SER A 14 -7.591 -3.310 3.824 1.00 0.00 O ATOM 172 CB SER A 14 -7.712 -2.955 0.292 1.00 0.00 C ATOM 173 OG SER A 14 -7.839 -3.798 -0.846 1.00 0.00 O ATOM 0 H SER A 14 -9.530 -2.588 2.747 1.00 0.00 H new ATOM 0 HA SER A 14 -8.244 -4.785 1.358 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.306 -2.051 0.157 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.675 -2.641 0.412 1.00 0.00 H new ATOM 0 HG SER A 14 -7.672 -3.277 -1.659 1.00 0.00 H new ATOM 179 N THR A 15 -5.922 -3.569 2.420 1.00 0.00 N ATOM 180 CA THR A 15 -4.919 -3.387 3.508 1.00 0.00 C ATOM 181 C THR A 15 -3.647 -2.738 2.954 1.00 0.00 C ATOM 182 O THR A 15 -3.009 -3.267 2.066 1.00 0.00 O ATOM 183 CB THR A 15 -4.627 -4.802 4.009 1.00 0.00 C ATOM 184 OG1 THR A 15 -5.724 -5.648 3.695 1.00 0.00 O ATOM 185 CG2 THR A 15 -4.419 -4.778 5.523 1.00 0.00 C ATOM 0 H THR A 15 -5.531 -3.734 1.492 1.00 0.00 H new ATOM 0 HA THR A 15 -5.282 -2.737 4.304 1.00 0.00 H new ATOM 0 HB THR A 15 -3.725 -5.179 3.527 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.539 -6.556 4.014 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.211 -5.787 5.878 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.578 -4.128 5.764 1.00 0.00 H new ATOM 0 HG23 THR A 15 -5.320 -4.401 6.008 1.00 0.00 H new ATOM 193 N CYS A 16 -3.270 -1.601 3.473 1.00 0.00 N ATOM 194 CA CYS A 16 -2.033 -0.928 2.973 1.00 0.00 C ATOM 195 C CYS A 16 -0.803 -1.764 3.342 1.00 0.00 C ATOM 196 O CYS A 16 -0.354 -1.757 4.472 1.00 0.00 O ATOM 197 CB CYS A 16 -1.985 0.431 3.683 1.00 0.00 C ATOM 198 SG CYS A 16 -3.619 1.217 3.645 1.00 0.00 S ATOM 0 H CYS A 16 -3.762 -1.109 4.219 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.039 -0.813 1.889 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.661 0.299 4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.252 1.076 3.199 1.00 0.00 H new ATOM 203 N SER A 17 -0.260 -2.491 2.403 1.00 0.00 N ATOM 204 CA SER A 17 0.935 -3.334 2.711 1.00 0.00 C ATOM 205 C SER A 17 2.194 -2.743 2.071 1.00 0.00 C ATOM 206 O SER A 17 2.211 -2.407 0.904 1.00 0.00 O ATOM 207 CB SER A 17 0.628 -4.702 2.100 1.00 0.00 C ATOM 208 OG SER A 17 -0.496 -4.593 1.234 1.00 0.00 O ATOM 0 H SER A 17 -0.589 -2.539 1.439 1.00 0.00 H new ATOM 0 HA SER A 17 1.121 -3.392 3.783 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.493 -5.067 1.546 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.424 -5.427 2.888 1.00 0.00 H new ATOM 0 HG SER A 17 -0.692 -5.469 0.841 1.00 0.00 H new ATOM 214 N SER A 18 3.250 -2.620 2.827 1.00 0.00 N ATOM 215 CA SER A 18 4.510 -2.056 2.263 1.00 0.00 C ATOM 216 C SER A 18 5.355 -3.172 1.636 1.00 0.00 C ATOM 217 O SER A 18 5.642 -4.172 2.263 1.00 0.00 O ATOM 218 CB SER A 18 5.237 -1.441 3.457 1.00 0.00 C ATOM 219 OG SER A 18 4.599 -0.222 3.818 1.00 0.00 O ATOM 0 H SER A 18 3.295 -2.885 3.811 1.00 0.00 H new ATOM 0 HA SER A 18 4.320 -1.323 1.479 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.228 -2.133 4.299 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.282 -1.258 3.206 1.00 0.00 H new ATOM 0 HG SER A 18 4.392 0.291 3.009 1.00 0.00 H new ATOM 225 N ALA A 19 5.752 -3.006 0.404 1.00 0.00 N ATOM 226 CA ALA A 19 6.576 -4.056 -0.264 1.00 0.00 C ATOM 227 C ALA A 19 6.952 -3.613 -1.680 1.00 0.00 C ATOM 228 O ALA A 19 6.418 -2.656 -2.203 1.00 0.00 O ATOM 229 CB ALA A 19 5.677 -5.291 -0.315 1.00 0.00 C ATOM 0 H ALA A 19 5.542 -2.189 -0.170 1.00 0.00 H new ATOM 0 HA ALA A 19 7.508 -4.249 0.268 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.212 -6.111 -0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.400 -5.581 0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.777 -5.063 -0.886 1.00 0.00 H new ATOM 235 N PHE A 20 7.867 -4.301 -2.307 1.00 0.00 N ATOM 236 CA PHE A 20 8.269 -3.910 -3.692 1.00 0.00 C ATOM 237 C PHE A 20 8.084 -5.086 -4.653 1.00 0.00 C ATOM 238 O PHE A 20 7.105 -5.165 -5.368 1.00 0.00 O ATOM 239 CB PHE A 20 9.754 -3.496 -3.632 1.00 0.00 C ATOM 240 CG PHE A 20 10.410 -3.947 -2.341 1.00 0.00 C ATOM 241 CD1 PHE A 20 10.043 -3.362 -1.121 1.00 0.00 C ATOM 242 CD2 PHE A 20 11.393 -4.942 -2.370 1.00 0.00 C ATOM 243 CE1 PHE A 20 10.660 -3.773 0.066 1.00 0.00 C ATOM 244 CE2 PHE A 20 12.008 -5.354 -1.183 1.00 0.00 C ATOM 245 CZ PHE A 20 11.642 -4.770 0.036 1.00 0.00 C ATOM 0 H PHE A 20 8.352 -5.113 -1.925 1.00 0.00 H new ATOM 0 HA PHE A 20 7.652 -3.089 -4.056 1.00 0.00 H new ATOM 0 HB2 PHE A 20 10.286 -3.926 -4.480 1.00 0.00 H new ATOM 0 HB3 PHE A 20 9.834 -2.413 -3.722 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.284 -2.594 -1.097 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.677 -5.392 -3.310 1.00 0.00 H new ATOM 0 HE1 PHE A 20 10.378 -3.321 1.005 1.00 0.00 H new ATOM 0 HE2 PHE A 20 12.766 -6.123 -1.207 1.00 0.00 H new ATOM 0 HZ PHE A 20 12.117 -5.089 0.952 1.00 0.00 H new ATOM 255 N GLY A 21 9.017 -5.998 -4.685 1.00 0.00 N ATOM 256 CA GLY A 21 8.885 -7.156 -5.612 1.00 0.00 C ATOM 257 C GLY A 21 9.460 -8.416 -4.963 1.00 0.00 C ATOM 258 O GLY A 21 8.739 -9.333 -4.625 1.00 0.00 O ATOM 0 H GLY A 21 9.861 -5.991 -4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.836 -7.313 -5.863 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.408 -6.947 -6.545 1.00 0.00 H new ATOM 262 N PHE A 22 10.754 -8.476 -4.799 1.00 0.00 N ATOM 263 CA PHE A 22 11.362 -9.690 -4.184 1.00 0.00 C ATOM 264 C PHE A 22 12.742 -9.374 -3.600 1.00 0.00 C ATOM 265 O PHE A 22 13.134 -9.920 -2.589 1.00 0.00 O ATOM 266 CB PHE A 22 11.492 -10.682 -5.341 1.00 0.00 C ATOM 267 CG PHE A 22 12.509 -10.165 -6.330 1.00 0.00 C ATOM 268 CD1 PHE A 22 12.197 -9.072 -7.148 1.00 0.00 C ATOM 269 CD2 PHE A 22 13.764 -10.777 -6.430 1.00 0.00 C ATOM 270 CE1 PHE A 22 13.140 -8.591 -8.065 1.00 0.00 C ATOM 271 CE2 PHE A 22 14.706 -10.298 -7.346 1.00 0.00 C ATOM 272 CZ PHE A 22 14.395 -9.204 -8.164 1.00 0.00 C ATOM 0 H PHE A 22 11.412 -7.742 -5.062 1.00 0.00 H new ATOM 0 HA PHE A 22 10.759 -10.078 -3.363 1.00 0.00 H new ATOM 0 HB2 PHE A 22 11.797 -11.659 -4.965 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.527 -10.816 -5.830 1.00 0.00 H new ATOM 0 HD1 PHE A 22 11.229 -8.600 -7.072 1.00 0.00 H new ATOM 0 HD2 PHE A 22 14.005 -11.620 -5.799 1.00 0.00 H new ATOM 0 HE1 PHE A 22 12.899 -7.748 -8.695 1.00 0.00 H new ATOM 0 HE2 PHE A 22 15.674 -10.772 -7.423 1.00 0.00 H new ATOM 0 HZ PHE A 22 15.123 -8.834 -8.871 1.00 0.00 H new ATOM 282 N ARG A 23 13.487 -8.511 -4.234 1.00 0.00 N ATOM 283 CA ARG A 23 14.846 -8.184 -3.713 1.00 0.00 C ATOM 284 C ARG A 23 14.835 -6.855 -2.951 1.00 0.00 C ATOM 285 O ARG A 23 14.672 -6.821 -1.747 1.00 0.00 O ATOM 286 CB ARG A 23 15.730 -8.079 -4.953 1.00 0.00 C ATOM 287 CG ARG A 23 17.124 -7.602 -4.542 1.00 0.00 C ATOM 288 CD ARG A 23 18.020 -7.506 -5.778 1.00 0.00 C ATOM 289 NE ARG A 23 18.890 -6.324 -5.525 1.00 0.00 N ATOM 290 CZ ARG A 23 19.667 -5.871 -6.468 1.00 0.00 C ATOM 291 NH1 ARG A 23 19.209 -5.002 -7.328 1.00 0.00 N ATOM 292 NH2 ARG A 23 20.901 -6.286 -6.552 1.00 0.00 N ATOM 0 H ARG A 23 13.216 -8.020 -5.086 1.00 0.00 H new ATOM 0 HA ARG A 23 15.203 -8.939 -3.013 1.00 0.00 H new ATOM 0 HB2 ARG A 23 15.796 -9.047 -5.449 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.291 -7.383 -5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 23 17.057 -6.630 -4.053 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.557 -8.293 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 23 18.612 -8.412 -5.909 1.00 0.00 H new ATOM 0 HD3 ARG A 23 17.430 -7.376 -6.685 1.00 0.00 H new ATOM 0 HE ARG A 23 18.878 -5.868 -4.612 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.244 -4.678 -7.261 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.816 -4.647 -8.067 1.00 0.00 H new ATOM 0 HH21 ARG A 23 21.258 -6.965 -5.880 1.00 0.00 H new ATOM 0 HH22 ARG A 23 21.509 -5.931 -7.290 1.00 0.00 H new ATOM 306 N ASN A 24 15.022 -5.761 -3.639 1.00 0.00 N ATOM 307 CA ASN A 24 15.036 -4.441 -2.944 1.00 0.00 C ATOM 308 C ASN A 24 14.779 -3.303 -3.937 1.00 0.00 C ATOM 309 O ASN A 24 15.611 -2.439 -4.132 1.00 0.00 O ATOM 310 CB ASN A 24 16.442 -4.325 -2.356 1.00 0.00 C ATOM 311 CG ASN A 24 16.559 -3.018 -1.569 1.00 0.00 C ATOM 312 OD1 ASN A 24 15.771 -2.111 -1.755 1.00 0.00 O ATOM 313 ND2 ASN A 24 17.517 -2.881 -0.695 1.00 0.00 N ATOM 0 H ASN A 24 15.165 -5.724 -4.648 1.00 0.00 H new ATOM 0 HA ASN A 24 14.260 -4.372 -2.182 1.00 0.00 H new ATOM 0 HB2 ASN A 24 16.646 -5.174 -1.704 1.00 0.00 H new ATOM 0 HB3 ASN A 24 17.185 -4.350 -3.154 1.00 0.00 H new ATOM 0 HD21 ASN A 24 17.605 -2.013 -0.167 1.00 0.00 H new ATOM 0 HD22 ASN A 24 18.178 -3.642 -0.539 1.00 0.00 H new ATOM 320 N LEU A 25 13.634 -3.290 -4.559 1.00 0.00 N ATOM 321 CA LEU A 25 13.328 -2.201 -5.531 1.00 0.00 C ATOM 322 C LEU A 25 12.622 -1.049 -4.814 1.00 0.00 C ATOM 323 O LEU A 25 11.662 -0.491 -5.308 1.00 0.00 O ATOM 324 CB LEU A 25 12.400 -2.841 -6.565 1.00 0.00 C ATOM 325 CG LEU A 25 13.050 -2.774 -7.948 1.00 0.00 C ATOM 326 CD1 LEU A 25 13.492 -1.338 -8.235 1.00 0.00 C ATOM 327 CD2 LEU A 25 14.268 -3.698 -7.985 1.00 0.00 C ATOM 0 H LEU A 25 12.897 -3.985 -4.438 1.00 0.00 H new ATOM 0 HA LEU A 25 14.225 -1.790 -5.993 1.00 0.00 H new ATOM 0 HB2 LEU A 25 12.199 -3.878 -6.296 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.441 -2.324 -6.577 1.00 0.00 H new ATOM 0 HG LEU A 25 12.330 -3.091 -8.703 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.955 -1.290 -9.220 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.625 -0.678 -8.209 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.211 -1.021 -7.480 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.731 -3.650 -8.971 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.988 -3.382 -7.230 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.954 -4.722 -7.781 1.00 0.00 H new ATOM 339 N SER A 26 13.083 -0.694 -3.643 1.00 0.00 N ATOM 340 CA SER A 26 12.432 0.415 -2.885 1.00 0.00 C ATOM 341 C SER A 26 11.059 -0.043 -2.391 1.00 0.00 C ATOM 342 O SER A 26 10.790 -1.221 -2.306 1.00 0.00 O ATOM 343 CB SER A 26 12.294 1.565 -3.884 1.00 0.00 C ATOM 344 OG SER A 26 12.315 2.800 -3.183 1.00 0.00 O ATOM 0 H SER A 26 13.883 -1.125 -3.179 1.00 0.00 H new ATOM 0 HA SER A 26 13.008 0.718 -2.011 1.00 0.00 H new ATOM 0 HB2 SER A 26 13.107 1.531 -4.609 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.364 1.467 -4.443 1.00 0.00 H new ATOM 0 HG SER A 26 12.229 3.539 -3.820 1.00 0.00 H new ATOM 350 N LEU A 27 10.185 0.870 -2.063 1.00 0.00 N ATOM 351 CA LEU A 27 8.837 0.455 -1.579 1.00 0.00 C ATOM 352 C LEU A 27 8.000 -0.076 -2.747 1.00 0.00 C ATOM 353 O LEU A 27 8.040 -1.246 -3.064 1.00 0.00 O ATOM 354 CB LEU A 27 8.211 1.721 -0.989 1.00 0.00 C ATOM 355 CG LEU A 27 8.302 1.666 0.536 1.00 0.00 C ATOM 356 CD1 LEU A 27 9.729 1.307 0.951 1.00 0.00 C ATOM 357 CD2 LEU A 27 7.930 3.031 1.118 1.00 0.00 C ATOM 0 H LEU A 27 10.344 1.877 -2.108 1.00 0.00 H new ATOM 0 HA LEU A 27 8.891 -0.344 -0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.727 2.605 -1.364 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.170 1.804 -1.300 1.00 0.00 H new ATOM 0 HG LEU A 27 7.614 0.909 0.913 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.793 1.268 2.038 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.995 0.334 0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.418 2.062 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.995 2.993 2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.618 3.787 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.912 3.287 0.824 1.00 0.00 H new ATOM 369 N VAL A 28 7.248 0.775 -3.391 1.00 0.00 N ATOM 370 CA VAL A 28 6.412 0.317 -4.541 1.00 0.00 C ATOM 371 C VAL A 28 5.339 -0.668 -4.067 1.00 0.00 C ATOM 372 O VAL A 28 5.445 -1.862 -4.275 1.00 0.00 O ATOM 373 CB VAL A 28 7.384 -0.379 -5.494 1.00 0.00 C ATOM 374 CG1 VAL A 28 6.733 -0.518 -6.870 1.00 0.00 C ATOM 375 CG2 VAL A 28 8.663 0.452 -5.621 1.00 0.00 C ATOM 0 H VAL A 28 7.175 1.768 -3.171 1.00 0.00 H new ATOM 0 HA VAL A 28 5.893 1.147 -5.019 1.00 0.00 H new ATOM 0 HB VAL A 28 7.630 -1.366 -5.103 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.424 -1.014 -7.551 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.822 -1.110 -6.783 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.488 0.471 -7.258 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.354 -0.046 -6.301 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.418 1.440 -6.012 1.00 0.00 H new ATOM 0 HG23 VAL A 28 9.129 0.555 -4.641 1.00 0.00 H new ATOM 385 N TRP A 29 4.301 -0.182 -3.442 1.00 0.00 N ATOM 386 CA TRP A 29 3.221 -1.097 -2.968 1.00 0.00 C ATOM 387 C TRP A 29 1.880 -0.364 -2.929 1.00 0.00 C ATOM 388 O TRP A 29 1.776 0.784 -3.312 1.00 0.00 O ATOM 389 CB TRP A 29 3.636 -1.527 -1.561 1.00 0.00 C ATOM 390 CG TRP A 29 4.020 -0.327 -0.756 1.00 0.00 C ATOM 391 CD1 TRP A 29 5.212 0.308 -0.826 1.00 0.00 C ATOM 392 CD2 TRP A 29 3.234 0.387 0.241 1.00 0.00 C ATOM 393 NE1 TRP A 29 5.208 1.366 0.066 1.00 0.00 N ATOM 394 CE2 TRP A 29 4.010 1.456 0.746 1.00 0.00 C ATOM 395 CE3 TRP A 29 1.934 0.212 0.751 1.00 0.00 C ATOM 396 CZ2 TRP A 29 3.516 2.322 1.724 1.00 0.00 C ATOM 397 CZ3 TRP A 29 1.434 1.082 1.734 1.00 0.00 C ATOM 398 CH2 TRP A 29 2.223 2.133 2.219 1.00 0.00 C ATOM 0 H TRP A 29 4.153 0.807 -3.239 1.00 0.00 H new ATOM 0 HA TRP A 29 3.097 -1.953 -3.631 1.00 0.00 H new ATOM 0 HB2 TRP A 29 2.815 -2.054 -1.075 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.474 -2.222 -1.616 1.00 0.00 H new ATOM 0 HD1 TRP A 29 6.033 0.034 -1.472 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.994 2.001 0.204 1.00 0.00 H new ATOM 0 HE3 TRP A 29 1.318 -0.596 0.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.128 3.131 2.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 0.435 0.940 2.118 1.00 0.00 H new ATOM 0 HH2 TRP A 29 1.832 2.797 2.976 1.00 0.00 H new ATOM 409 N GLY A 30 0.850 -1.020 -2.466 1.00 0.00 N ATOM 410 CA GLY A 30 -0.485 -0.363 -2.400 1.00 0.00 C ATOM 411 C GLY A 30 -1.342 -1.050 -1.337 1.00 0.00 C ATOM 412 O GLY A 30 -0.985 -1.101 -0.176 1.00 0.00 O ATOM 0 H GLY A 30 0.877 -1.983 -2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.370 0.694 -2.161 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.978 -0.419 -3.371 1.00 0.00 H new ATOM 416 N CYS A 31 -2.470 -1.582 -1.722 1.00 0.00 N ATOM 417 CA CYS A 31 -3.345 -2.267 -0.729 1.00 0.00 C ATOM 418 C CYS A 31 -4.098 -3.425 -1.388 1.00 0.00 C ATOM 419 O CYS A 31 -4.655 -3.290 -2.460 1.00 0.00 O ATOM 420 CB CYS A 31 -4.324 -1.195 -0.246 1.00 0.00 C ATOM 421 SG CYS A 31 -5.044 -0.335 -1.668 1.00 0.00 S ATOM 0 H CYS A 31 -2.823 -1.572 -2.679 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.771 -2.692 0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.113 -1.653 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.809 -0.483 0.398 1.00 0.00 H new ATOM 426 N SER A 32 -4.118 -4.565 -0.752 1.00 0.00 N ATOM 427 CA SER A 32 -4.834 -5.736 -1.335 1.00 0.00 C ATOM 428 C SER A 32 -6.255 -5.823 -0.770 1.00 0.00 C ATOM 429 O SER A 32 -6.511 -5.388 0.335 1.00 0.00 O ATOM 430 CB SER A 32 -4.015 -6.956 -0.907 1.00 0.00 C ATOM 431 OG SER A 32 -3.070 -6.569 0.083 1.00 0.00 O ATOM 0 H SER A 32 -3.669 -4.736 0.148 1.00 0.00 H new ATOM 0 HA SER A 32 -4.925 -5.664 -2.419 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.674 -7.730 -0.513 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.501 -7.383 -1.768 1.00 0.00 H new ATOM 0 HG SER A 32 -2.546 -7.350 0.359 1.00 0.00 H new ATOM 437 N PRO A 33 -7.135 -6.387 -1.553 1.00 0.00 N ATOM 438 CA PRO A 33 -8.547 -6.538 -1.126 1.00 0.00 C ATOM 439 C PRO A 33 -8.665 -7.616 -0.043 1.00 0.00 C ATOM 440 O PRO A 33 -8.191 -8.722 -0.202 1.00 0.00 O ATOM 441 CB PRO A 33 -9.262 -6.968 -2.404 1.00 0.00 C ATOM 442 CG PRO A 33 -8.203 -7.604 -3.245 1.00 0.00 C ATOM 443 CD PRO A 33 -6.899 -6.933 -2.893 1.00 0.00 C ATOM 0 HA PRO A 33 -8.966 -5.629 -0.695 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.068 -7.669 -2.188 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.710 -6.114 -2.912 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.150 -8.676 -3.053 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.426 -7.481 -4.305 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.071 -7.642 -2.896 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.648 -6.148 -3.606 1.00 0.00 H new ATOM 451 N VAL A 34 -9.291 -7.299 1.057 1.00 0.00 N ATOM 452 CA VAL A 34 -9.434 -8.306 2.148 1.00 0.00 C ATOM 453 C VAL A 34 -10.730 -9.102 1.968 1.00 0.00 C ATOM 454 O VAL A 34 -11.390 -9.455 2.925 1.00 0.00 O ATOM 455 CB VAL A 34 -9.480 -7.487 3.437 1.00 0.00 C ATOM 456 CG1 VAL A 34 -10.805 -6.727 3.513 1.00 0.00 C ATOM 457 CG2 VAL A 34 -9.363 -8.425 4.640 1.00 0.00 C ATOM 0 H VAL A 34 -9.709 -6.388 1.248 1.00 0.00 H new ATOM 0 HA VAL A 34 -8.618 -9.029 2.154 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.653 -6.777 3.445 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -10.837 -6.143 4.433 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -10.891 -6.059 2.656 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -11.632 -7.437 3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.396 -7.842 5.560 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.191 -9.134 4.630 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.419 -8.968 4.588 1.00 0.00 H new ATOM 467 N GLU A 35 -11.100 -9.387 0.749 1.00 0.00 N ATOM 468 CA GLU A 35 -12.353 -10.161 0.511 1.00 0.00 C ATOM 469 C GLU A 35 -12.362 -10.732 -0.909 1.00 0.00 C ATOM 470 O GLU A 35 -11.838 -11.818 -1.094 1.00 0.00 O ATOM 471 CB GLU A 35 -13.482 -9.145 0.686 1.00 0.00 C ATOM 472 CG GLU A 35 -14.743 -9.856 1.181 1.00 0.00 C ATOM 473 CD GLU A 35 -15.277 -9.142 2.424 1.00 0.00 C ATOM 474 OE1 GLU A 35 -14.541 -9.051 3.392 1.00 0.00 O ATOM 475 OE2 GLU A 35 -16.413 -8.698 2.385 1.00 0.00 O ATOM 476 OXT GLU A 35 -12.890 -10.072 -1.789 1.00 0.00 O ATOM 0 H GLU A 35 -10.590 -9.118 -0.092 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.453 -11.006 1.193 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.184 -8.375 1.397 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.683 -8.644 -0.261 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -15.501 -9.862 0.398 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.518 -10.897 1.415 1.00 0.00 H new TER 483 GLU A 35