USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot -124:sc= 0.243 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 109:sc= 1.46 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0386 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 57:sc= 0.17 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.415 8.492 -0.929 1.00 0.00 N ATOM 2 CA ALA A 1 -4.998 8.229 -1.287 1.00 0.00 C ATOM 3 C ALA A 1 -4.071 8.522 -0.113 1.00 0.00 C ATOM 4 O ALA A 1 -3.700 9.671 0.125 1.00 0.00 O ATOM 5 CB ALA A 1 -4.599 9.063 -2.495 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.024 8.284 -1.746 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.689 7.886 -0.130 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.526 9.490 -0.660 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.902 7.172 -1.537 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.558 8.862 -2.748 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.235 8.805 -3.342 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.718 10.121 -2.262 1.00 0.00 H new ATOM 11 N ILE A 2 -3.699 7.474 0.616 1.00 0.00 N ATOM 12 CA ILE A 2 -2.812 7.618 1.764 1.00 0.00 C ATOM 13 C ILE A 2 -1.364 7.346 1.369 1.00 0.00 C ATOM 14 O ILE A 2 -1.099 6.625 0.407 1.00 0.00 O ATOM 15 CB ILE A 2 -3.206 6.668 2.913 1.00 0.00 C ATOM 16 CG1 ILE A 2 -4.718 6.429 2.916 1.00 0.00 C ATOM 17 CG2 ILE A 2 -2.754 7.236 4.249 1.00 0.00 C ATOM 18 CD1 ILE A 2 -5.101 4.982 2.692 1.00 0.00 C ATOM 0 H ILE A 2 -3.998 6.516 0.432 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.910 8.647 2.111 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.707 5.712 2.757 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.129 6.762 3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.176 7.042 2.140 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.040 6.554 5.050 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.671 7.358 4.245 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.227 8.204 4.411 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.187 4.887 2.707 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.720 4.650 1.726 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.672 4.366 3.482 1.00 0.00 H new ATOM 30 N GLN A 3 -0.431 7.928 2.115 1.00 0.00 N ATOM 31 CA GLN A 3 0.990 7.748 1.839 1.00 0.00 C ATOM 32 C GLN A 3 1.698 7.090 3.019 1.00 0.00 C ATOM 33 O GLN A 3 1.640 7.585 4.145 1.00 0.00 O ATOM 34 CB GLN A 3 1.642 9.094 1.518 1.00 0.00 C ATOM 35 CG GLN A 3 1.132 9.726 0.233 1.00 0.00 C ATOM 36 CD GLN A 3 0.659 11.152 0.433 1.00 0.00 C ATOM 37 OE1 GLN A 3 1.424 12.019 0.856 1.00 0.00 O ATOM 38 NE2 GLN A 3 -0.609 11.403 0.129 1.00 0.00 N ATOM 0 H GLN A 3 -0.633 8.528 2.915 1.00 0.00 H new ATOM 0 HA GLN A 3 1.086 7.091 0.974 1.00 0.00 H new ATOM 0 HB2 GLN A 3 1.465 9.781 2.346 1.00 0.00 H new ATOM 0 HB3 GLN A 3 2.721 8.957 1.442 1.00 0.00 H new ATOM 0 HG2 GLN A 3 1.925 9.712 -0.514 1.00 0.00 H new ATOM 0 HG3 GLN A 3 0.311 9.127 -0.162 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.208 10.654 -0.219 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -0.984 12.345 0.243 1.00 0.00 H new ATOM 47 N CYS A 4 2.368 5.973 2.751 1.00 0.00 N ATOM 48 CA CYS A 4 3.090 5.244 3.789 1.00 0.00 C ATOM 49 C CYS A 4 4.289 6.051 4.288 1.00 0.00 C ATOM 50 O CYS A 4 5.016 6.650 3.494 1.00 0.00 O ATOM 51 CB CYS A 4 3.557 3.888 3.254 1.00 0.00 C ATOM 52 SG CYS A 4 2.764 2.456 4.058 1.00 0.00 S ATOM 0 H CYS A 4 2.426 5.553 1.823 1.00 0.00 H new ATOM 0 HA CYS A 4 2.412 5.083 4.627 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.360 3.845 2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.637 3.811 3.383 1.00 0.00 H new ATOM 57 N PRO A 5 4.510 6.083 5.616 1.00 0.00 N ATOM 58 CA PRO A 5 5.624 6.828 6.217 1.00 0.00 C ATOM 59 C PRO A 5 6.986 6.286 5.795 1.00 0.00 C ATOM 60 O PRO A 5 7.991 6.994 5.854 1.00 0.00 O ATOM 61 CB PRO A 5 5.424 6.636 7.727 1.00 0.00 C ATOM 62 CG PRO A 5 4.016 6.174 7.884 1.00 0.00 C ATOM 63 CD PRO A 5 3.694 5.406 6.637 1.00 0.00 C ATOM 0 HA PRO A 5 5.620 7.872 5.902 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.125 5.903 8.126 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.595 7.567 8.267 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.907 5.546 8.768 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.339 7.019 8.008 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.957 4.353 6.732 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.631 5.449 6.399 1.00 0.00 H new ATOM 71 N ASP A 6 7.013 5.025 5.376 1.00 0.00 N ATOM 72 CA ASP A 6 8.257 4.389 4.952 1.00 0.00 C ATOM 73 C ASP A 6 8.636 4.807 3.534 1.00 0.00 C ATOM 74 O ASP A 6 9.420 5.737 3.340 1.00 0.00 O ATOM 75 CB ASP A 6 8.127 2.866 5.032 1.00 0.00 C ATOM 76 CG ASP A 6 7.831 2.384 6.439 1.00 0.00 C ATOM 77 OD1 ASP A 6 8.382 2.970 7.396 1.00 0.00 O ATOM 78 OD2 ASP A 6 7.050 1.421 6.584 1.00 0.00 O ATOM 0 H ASP A 6 6.191 4.424 5.321 1.00 0.00 H new ATOM 0 HA ASP A 6 9.048 4.717 5.626 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.332 2.536 4.363 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.051 2.406 4.680 1.00 0.00 H new ATOM 83 N SER A 7 8.080 4.111 2.546 1.00 0.00 N ATOM 84 CA SER A 7 8.366 4.406 1.145 1.00 0.00 C ATOM 85 C SER A 7 7.834 5.782 0.753 1.00 0.00 C ATOM 86 O SER A 7 7.157 6.444 1.541 1.00 0.00 O ATOM 87 CB SER A 7 7.757 3.331 0.245 1.00 0.00 C ATOM 88 OG SER A 7 8.092 3.552 -1.114 1.00 0.00 O ATOM 0 H SER A 7 7.429 3.339 2.690 1.00 0.00 H new ATOM 0 HA SER A 7 9.448 4.410 1.014 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.113 2.349 0.555 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.673 3.328 0.359 1.00 0.00 H new ATOM 0 HG SER A 7 7.272 3.617 -1.647 1.00 0.00 H new ATOM 94 N GLN A 8 8.147 6.206 -0.468 1.00 0.00 N ATOM 95 CA GLN A 8 7.706 7.505 -0.965 1.00 0.00 C ATOM 96 C GLN A 8 6.677 7.346 -2.084 1.00 0.00 C ATOM 97 O GLN A 8 6.826 7.922 -3.162 1.00 0.00 O ATOM 98 CB GLN A 8 8.905 8.310 -1.471 1.00 0.00 C ATOM 99 CG GLN A 8 9.261 9.495 -0.588 1.00 0.00 C ATOM 100 CD GLN A 8 10.696 9.448 -0.101 1.00 0.00 C ATOM 101 OE1 GLN A 8 10.988 8.883 0.953 1.00 0.00 O ATOM 102 NE2 GLN A 8 11.601 10.043 -0.870 1.00 0.00 N ATOM 0 H GLN A 8 8.705 5.668 -1.132 1.00 0.00 H new ATOM 0 HA GLN A 8 7.235 8.040 -0.140 1.00 0.00 H new ATOM 0 HB2 GLN A 8 9.770 7.650 -1.545 1.00 0.00 H new ATOM 0 HB3 GLN A 8 8.692 8.669 -2.478 1.00 0.00 H new ATOM 0 HG2 GLN A 8 9.100 10.419 -1.143 1.00 0.00 H new ATOM 0 HG3 GLN A 8 8.590 9.518 0.271 1.00 0.00 H new ATOM 0 HE21 GLN A 8 11.314 10.499 -1.736 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.583 10.043 -0.595 1.00 0.00 H new ATOM 111 N PHE A 9 5.634 6.566 -1.819 1.00 0.00 N ATOM 112 CA PHE A 9 4.583 6.339 -2.805 1.00 0.00 C ATOM 113 C PHE A 9 3.208 6.313 -2.142 1.00 0.00 C ATOM 114 O PHE A 9 3.093 6.088 -0.937 1.00 0.00 O ATOM 115 CB PHE A 9 4.835 5.028 -3.562 1.00 0.00 C ATOM 116 CG PHE A 9 4.410 3.792 -2.816 1.00 0.00 C ATOM 117 CD1 PHE A 9 4.863 3.548 -1.528 1.00 0.00 C ATOM 118 CD2 PHE A 9 3.558 2.871 -3.407 1.00 0.00 C ATOM 119 CE1 PHE A 9 4.474 2.411 -0.846 1.00 0.00 C ATOM 120 CE2 PHE A 9 3.167 1.733 -2.728 1.00 0.00 C ATOM 121 CZ PHE A 9 3.626 1.502 -1.446 1.00 0.00 C ATOM 0 H PHE A 9 5.494 6.082 -0.932 1.00 0.00 H new ATOM 0 HA PHE A 9 4.601 7.165 -3.517 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.305 5.064 -4.514 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.898 4.953 -3.791 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.527 4.255 -1.053 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.196 3.045 -4.409 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.834 2.233 0.157 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.503 1.024 -3.200 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.322 0.612 -0.914 1.00 0.00 H new ATOM 131 N GLU A 10 2.168 6.550 -2.937 1.00 0.00 N ATOM 132 CA GLU A 10 0.801 6.559 -2.429 1.00 0.00 C ATOM 133 C GLU A 10 0.007 5.376 -2.975 1.00 0.00 C ATOM 134 O GLU A 10 0.499 4.617 -3.810 1.00 0.00 O ATOM 135 CB GLU A 10 0.104 7.868 -2.803 1.00 0.00 C ATOM 136 CG GLU A 10 0.212 8.213 -4.279 1.00 0.00 C ATOM 137 CD GLU A 10 1.355 9.165 -4.571 1.00 0.00 C ATOM 138 OE1 GLU A 10 1.337 10.295 -4.041 1.00 0.00 O ATOM 139 OE2 GLU A 10 2.268 8.779 -5.331 1.00 0.00 O ATOM 0 H GLU A 10 2.247 6.738 -3.936 1.00 0.00 H new ATOM 0 HA GLU A 10 0.845 6.474 -1.343 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.949 7.800 -2.530 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.534 8.680 -2.216 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.351 7.297 -4.854 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.724 8.661 -4.614 1.00 0.00 H new ATOM 146 N CYS A 11 -1.225 5.230 -2.498 1.00 0.00 N ATOM 147 CA CYS A 11 -2.095 4.144 -2.936 1.00 0.00 C ATOM 148 C CYS A 11 -3.540 4.624 -3.056 1.00 0.00 C ATOM 149 O CYS A 11 -4.104 5.159 -2.101 1.00 0.00 O ATOM 150 CB CYS A 11 -2.007 2.971 -1.958 1.00 0.00 C ATOM 151 SG CYS A 11 -3.378 1.777 -2.094 1.00 0.00 S ATOM 0 H CYS A 11 -1.644 5.852 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.761 3.811 -3.919 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.066 2.446 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.981 3.362 -0.941 1.00 0.00 H new ATOM 156 N PRO A 12 -4.160 4.449 -4.238 1.00 0.00 N ATOM 157 CA PRO A 12 -5.538 4.875 -4.478 1.00 0.00 C ATOM 158 C PRO A 12 -6.563 3.843 -4.018 1.00 0.00 C ATOM 159 O PRO A 12 -6.209 2.825 -3.423 1.00 0.00 O ATOM 160 CB PRO A 12 -5.578 5.027 -5.995 1.00 0.00 C ATOM 161 CG PRO A 12 -4.628 3.994 -6.499 1.00 0.00 C ATOM 162 CD PRO A 12 -3.564 3.832 -5.441 1.00 0.00 C ATOM 0 HA PRO A 12 -5.793 5.780 -3.927 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.583 4.865 -6.384 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.275 6.028 -6.302 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.142 3.050 -6.679 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.188 4.303 -7.447 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.324 2.782 -5.274 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.637 4.329 -5.727 1.00 0.00 H new ATOM 170 N ASP A 13 -7.835 4.118 -4.300 1.00 0.00 N ATOM 171 CA ASP A 13 -8.923 3.219 -3.921 1.00 0.00 C ATOM 172 C ASP A 13 -8.938 2.979 -2.414 1.00 0.00 C ATOM 173 O ASP A 13 -8.272 3.681 -1.655 1.00 0.00 O ATOM 174 CB ASP A 13 -8.794 1.884 -4.660 1.00 0.00 C ATOM 175 CG ASP A 13 -8.646 2.059 -6.159 1.00 0.00 C ATOM 176 OD1 ASP A 13 -8.926 3.169 -6.659 1.00 0.00 O ATOM 177 OD2 ASP A 13 -8.252 1.085 -6.834 1.00 0.00 O ATOM 0 H ASP A 13 -8.138 4.959 -4.791 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.863 3.694 -4.203 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -7.931 1.341 -4.274 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.673 1.273 -4.454 1.00 0.00 H new ATOM 182 N PHE A 14 -9.706 1.978 -1.991 1.00 0.00 N ATOM 183 CA PHE A 14 -9.812 1.639 -0.576 1.00 0.00 C ATOM 184 C PHE A 14 -8.811 0.548 -0.208 1.00 0.00 C ATOM 185 O PHE A 14 -9.191 -0.539 0.229 1.00 0.00 O ATOM 186 CB PHE A 14 -11.234 1.180 -0.235 1.00 0.00 C ATOM 187 CG PHE A 14 -12.010 0.675 -1.418 1.00 0.00 C ATOM 188 CD1 PHE A 14 -11.863 -0.634 -1.854 1.00 0.00 C ATOM 189 CD2 PHE A 14 -12.883 1.508 -2.096 1.00 0.00 C ATOM 190 CE1 PHE A 14 -12.576 -1.099 -2.944 1.00 0.00 C ATOM 191 CE2 PHE A 14 -13.597 1.049 -3.185 1.00 0.00 C ATOM 192 CZ PHE A 14 -13.443 -0.255 -3.610 1.00 0.00 C ATOM 0 H PHE A 14 -10.264 1.388 -2.608 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.584 2.534 0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.181 0.392 0.516 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.776 2.012 0.215 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.185 -1.297 -1.337 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -13.007 2.530 -1.769 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -12.455 -2.120 -3.274 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -14.276 1.710 -3.704 1.00 0.00 H new ATOM 0 HZ PHE A 14 -14.000 -0.615 -4.462 1.00 0.00 H new ATOM 202 N SER A 15 -7.528 0.846 -0.392 1.00 0.00 N ATOM 203 CA SER A 15 -6.472 -0.108 -0.084 1.00 0.00 C ATOM 204 C SER A 15 -5.389 0.533 0.778 1.00 0.00 C ATOM 205 O SER A 15 -5.487 1.702 1.150 1.00 0.00 O ATOM 206 CB SER A 15 -5.856 -0.649 -1.376 1.00 0.00 C ATOM 207 OG SER A 15 -6.013 0.271 -2.441 1.00 0.00 O ATOM 0 H SER A 15 -7.197 1.741 -0.753 1.00 0.00 H new ATOM 0 HA SER A 15 -6.914 -0.932 0.476 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.796 -0.852 -1.220 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.327 -1.597 -1.638 1.00 0.00 H new ATOM 0 HG SER A 15 -5.145 0.670 -2.659 1.00 0.00 H new ATOM 213 N THR A 16 -4.356 -0.244 1.089 1.00 0.00 N ATOM 214 CA THR A 16 -3.251 0.242 1.906 1.00 0.00 C ATOM 215 C THR A 16 -1.913 -0.227 1.338 1.00 0.00 C ATOM 216 O THR A 16 -1.875 -1.053 0.427 1.00 0.00 O ATOM 217 CB THR A 16 -3.381 -0.236 3.366 1.00 0.00 C ATOM 218 OG1 THR A 16 -2.509 0.524 4.212 1.00 0.00 O ATOM 219 CG2 THR A 16 -3.053 -1.716 3.490 1.00 0.00 C ATOM 0 H THR A 16 -4.262 -1.214 0.787 1.00 0.00 H new ATOM 0 HA THR A 16 -3.290 1.331 1.889 1.00 0.00 H new ATOM 0 HB THR A 16 -4.414 -0.085 3.679 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.600 0.215 5.137 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.153 -2.025 4.531 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.740 -2.294 2.872 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.030 -1.891 3.156 1.00 0.00 H new ATOM 227 N CYS A 17 -0.820 0.301 1.880 1.00 0.00 N ATOM 228 CA CYS A 17 0.513 -0.073 1.417 1.00 0.00 C ATOM 229 C CYS A 17 0.984 -1.349 2.108 1.00 0.00 C ATOM 230 O CYS A 17 1.389 -1.327 3.270 1.00 0.00 O ATOM 231 CB CYS A 17 1.513 1.059 1.669 1.00 0.00 C ATOM 232 SG CYS A 17 1.041 2.196 3.014 1.00 0.00 S ATOM 0 H CYS A 17 -0.830 0.985 2.636 1.00 0.00 H new ATOM 0 HA CYS A 17 0.457 -0.256 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.485 0.624 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.633 1.633 0.750 1.00 0.00 H new ATOM 237 N CYS A 18 0.925 -2.461 1.380 1.00 0.00 N ATOM 238 CA CYS A 18 1.339 -3.751 1.916 1.00 0.00 C ATOM 239 C CYS A 18 2.762 -4.092 1.483 1.00 0.00 C ATOM 240 O CYS A 18 3.293 -3.505 0.541 1.00 0.00 O ATOM 241 CB CYS A 18 0.377 -4.848 1.455 1.00 0.00 C ATOM 242 SG CYS A 18 -0.282 -5.863 2.797 1.00 0.00 S ATOM 0 H CYS A 18 0.594 -2.493 0.416 1.00 0.00 H new ATOM 0 HA CYS A 18 1.317 -3.688 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.454 -4.387 0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.893 -5.494 0.745 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.086 -6.760 2.308 1.00 0.00 H new ATOM 248 N VAL A 19 3.372 -5.047 2.179 1.00 0.00 N ATOM 249 CA VAL A 19 4.733 -5.471 1.870 1.00 0.00 C ATOM 250 C VAL A 19 4.741 -6.839 1.197 1.00 0.00 C ATOM 251 O VAL A 19 4.265 -7.823 1.764 1.00 0.00 O ATOM 252 CB VAL A 19 5.608 -5.532 3.136 1.00 0.00 C ATOM 253 CG1 VAL A 19 7.078 -5.384 2.775 1.00 0.00 C ATOM 254 CG2 VAL A 19 5.189 -4.463 4.135 1.00 0.00 C ATOM 0 H VAL A 19 2.944 -5.542 2.962 1.00 0.00 H new ATOM 0 HA VAL A 19 5.147 -4.728 1.189 1.00 0.00 H new ATOM 0 HB VAL A 19 5.465 -6.506 3.604 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.682 -5.429 3.681 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.371 -6.191 2.103 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.237 -4.425 2.281 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.821 -4.525 5.021 1.00 0.00 H new ATOM 0 HG22 VAL A 19 5.297 -3.478 3.681 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.148 -4.619 4.420 1.00 0.00 H new ATOM 264 N MET A 20 5.282 -6.892 -0.016 1.00 0.00 N ATOM 265 CA MET A 20 5.350 -8.140 -0.769 1.00 0.00 C ATOM 266 C MET A 20 6.350 -9.104 -0.140 1.00 0.00 C ATOM 267 O MET A 20 7.083 -8.742 0.780 1.00 0.00 O ATOM 268 CB MET A 20 5.738 -7.860 -2.222 1.00 0.00 C ATOM 269 CG MET A 20 4.546 -7.611 -3.132 1.00 0.00 C ATOM 270 SD MET A 20 4.876 -8.058 -4.846 1.00 0.00 S ATOM 271 CE MET A 20 3.213 -8.114 -5.507 1.00 0.00 C ATOM 0 H MET A 20 5.679 -6.086 -0.498 1.00 0.00 H new ATOM 0 HA MET A 20 4.364 -8.604 -0.745 1.00 0.00 H new ATOM 0 HB2 MET A 20 6.396 -6.992 -2.253 1.00 0.00 H new ATOM 0 HB3 MET A 20 6.308 -8.706 -2.607 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.692 -8.183 -2.770 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.269 -6.558 -3.082 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.250 -8.379 -6.564 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.631 -8.861 -4.966 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.744 -7.137 -5.394 1.00 0.00 H new ATOM 281 N VAL A 21 6.371 -10.335 -0.643 1.00 0.00 N ATOM 282 CA VAL A 21 7.279 -11.356 -0.133 1.00 0.00 C ATOM 283 C VAL A 21 8.713 -11.090 -0.577 1.00 0.00 C ATOM 284 O VAL A 21 9.663 -11.371 0.155 1.00 0.00 O ATOM 285 CB VAL A 21 6.863 -12.766 -0.596 1.00 0.00 C ATOM 286 CG1 VAL A 21 5.647 -13.246 0.179 1.00 0.00 C ATOM 287 CG2 VAL A 21 6.590 -12.779 -2.092 1.00 0.00 C ATOM 0 H VAL A 21 5.769 -10.649 -1.404 1.00 0.00 H new ATOM 0 HA VAL A 21 7.223 -11.309 0.955 1.00 0.00 H new ATOM 0 HB VAL A 21 7.687 -13.451 -0.395 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.368 -14.243 -0.162 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.883 -13.279 1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.816 -12.561 0.013 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.298 -13.783 -2.400 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.785 -12.081 -2.321 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.491 -12.483 -2.629 1.00 0.00 H new ATOM 297 N ASP A 22 8.862 -10.546 -1.780 1.00 0.00 N ATOM 298 CA ASP A 22 10.181 -10.241 -2.324 1.00 0.00 C ATOM 299 C ASP A 22 10.833 -9.095 -1.557 1.00 0.00 C ATOM 300 O ASP A 22 12.057 -8.974 -1.523 1.00 0.00 O ATOM 301 CB ASP A 22 10.076 -9.883 -3.807 1.00 0.00 C ATOM 302 CG ASP A 22 10.917 -10.792 -4.681 1.00 0.00 C ATOM 303 OD1 ASP A 22 11.067 -11.982 -4.332 1.00 0.00 O ATOM 304 OD2 ASP A 22 11.426 -10.315 -5.718 1.00 0.00 O ATOM 0 H ASP A 22 8.086 -10.307 -2.397 1.00 0.00 H new ATOM 0 HA ASP A 22 10.804 -11.129 -2.216 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.034 -9.945 -4.120 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.392 -8.850 -3.952 1.00 0.00 H new ATOM 309 N GLY A 23 10.004 -8.256 -0.942 1.00 0.00 N ATOM 310 CA GLY A 23 10.515 -7.130 -0.183 1.00 0.00 C ATOM 311 C GLY A 23 10.127 -5.798 -0.792 1.00 0.00 C ATOM 312 O GLY A 23 10.388 -4.743 -0.213 1.00 0.00 O ATOM 0 H GLY A 23 8.987 -8.337 -0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.138 -7.183 0.838 1.00 0.00 H new ATOM 0 HA3 GLY A 23 11.601 -7.197 -0.126 1.00 0.00 H new ATOM 316 N SER A 24 9.502 -5.845 -1.965 1.00 0.00 N ATOM 317 CA SER A 24 9.077 -4.631 -2.653 1.00 0.00 C ATOM 318 C SER A 24 7.786 -4.088 -2.047 1.00 0.00 C ATOM 319 O SER A 24 7.090 -4.791 -1.315 1.00 0.00 O ATOM 320 CB SER A 24 8.880 -4.908 -4.146 1.00 0.00 C ATOM 321 OG SER A 24 9.853 -5.817 -4.628 1.00 0.00 O ATOM 0 H SER A 24 9.279 -6.710 -2.458 1.00 0.00 H new ATOM 0 HA SER A 24 9.858 -3.880 -2.532 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.883 -5.314 -4.315 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.943 -3.974 -4.704 1.00 0.00 H new ATOM 0 HG SER A 24 9.705 -5.979 -5.583 1.00 0.00 H new ATOM 327 N TRP A 25 7.476 -2.834 -2.355 1.00 0.00 N ATOM 328 CA TRP A 25 6.271 -2.196 -1.836 1.00 0.00 C ATOM 329 C TRP A 25 5.099 -2.377 -2.796 1.00 0.00 C ATOM 330 O TRP A 25 5.228 -2.152 -4.000 1.00 0.00 O ATOM 331 CB TRP A 25 6.521 -0.708 -1.591 1.00 0.00 C ATOM 332 CG TRP A 25 7.070 -0.417 -0.228 1.00 0.00 C ATOM 333 CD1 TRP A 25 8.361 -0.105 0.087 1.00 0.00 C ATOM 334 CD2 TRP A 25 6.343 -0.414 1.006 1.00 0.00 C ATOM 335 NE1 TRP A 25 8.482 0.093 1.442 1.00 0.00 N ATOM 336 CE2 TRP A 25 7.256 -0.092 2.028 1.00 0.00 C ATOM 337 CE3 TRP A 25 5.008 -0.652 1.346 1.00 0.00 C ATOM 338 CZ2 TRP A 25 6.876 -0.002 3.365 1.00 0.00 C ATOM 339 CZ3 TRP A 25 4.633 -0.563 2.674 1.00 0.00 C ATOM 340 CH2 TRP A 25 5.564 -0.240 3.669 1.00 0.00 C ATOM 0 H TRP A 25 8.041 -2.239 -2.961 1.00 0.00 H new ATOM 0 HA TRP A 25 6.017 -2.675 -0.890 1.00 0.00 H new ATOM 0 HB2 TRP A 25 7.216 -0.335 -2.343 1.00 0.00 H new ATOM 0 HB3 TRP A 25 5.586 -0.163 -1.723 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.170 -0.025 -0.625 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.343 0.338 1.931 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.283 -0.901 0.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 7.592 0.247 4.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 3.605 -0.746 2.949 1.00 0.00 H new ATOM 0 HH2 TRP A 25 5.239 -0.178 4.697 1.00 0.00 H new ATOM 351 N GLY A 26 3.955 -2.784 -2.252 1.00 0.00 N ATOM 352 CA GLY A 26 2.774 -2.989 -3.070 1.00 0.00 C ATOM 353 C GLY A 26 1.492 -2.684 -2.318 1.00 0.00 C ATOM 354 O GLY A 26 1.242 -3.246 -1.251 1.00 0.00 O ATOM 0 H GLY A 26 3.826 -2.975 -1.258 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.833 -2.355 -3.955 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.751 -4.021 -3.419 1.00 0.00 H new ATOM 358 N CYS A 27 0.678 -1.791 -2.875 1.00 0.00 N ATOM 359 CA CYS A 27 -0.582 -1.414 -2.246 1.00 0.00 C ATOM 360 C CYS A 27 -1.705 -2.355 -2.673 1.00 0.00 C ATOM 361 O CYS A 27 -1.903 -2.604 -3.862 1.00 0.00 O ATOM 362 CB CYS A 27 -0.932 0.037 -2.590 1.00 0.00 C ATOM 363 SG CYS A 27 -2.619 0.278 -3.239 1.00 0.00 S ATOM 0 H CYS A 27 0.869 -1.317 -3.758 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.466 -1.497 -1.165 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.810 0.648 -1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.218 0.404 -3.327 1.00 0.00 H new ATOM 368 N CYS A 28 -2.435 -2.878 -1.691 1.00 0.00 N ATOM 369 CA CYS A 28 -3.536 -3.796 -1.957 1.00 0.00 C ATOM 370 C CYS A 28 -4.656 -3.617 -0.934 1.00 0.00 C ATOM 371 O CYS A 28 -4.410 -3.199 0.197 1.00 0.00 O ATOM 372 CB CYS A 28 -3.033 -5.242 -1.936 1.00 0.00 C ATOM 373 SG CYS A 28 -2.976 -5.979 -0.286 1.00 0.00 S ATOM 0 H CYS A 28 -2.282 -2.680 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.936 -3.570 -2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.678 -5.849 -2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.034 -5.274 -2.372 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.157 -5.925 0.255 1.00 0.00 H new ATOM 379 N PRO A 29 -5.908 -3.933 -1.317 1.00 0.00 N ATOM 380 CA PRO A 29 -7.066 -3.802 -0.423 1.00 0.00 C ATOM 381 C PRO A 29 -6.929 -4.652 0.835 1.00 0.00 C ATOM 382 O PRO A 29 -6.239 -5.673 0.836 1.00 0.00 O ATOM 383 CB PRO A 29 -8.244 -4.292 -1.274 1.00 0.00 C ATOM 384 CG PRO A 29 -7.628 -5.078 -2.380 1.00 0.00 C ATOM 385 CD PRO A 29 -6.297 -4.439 -2.643 1.00 0.00 C ATOM 0 HA PRO A 29 -7.183 -2.779 -0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.925 -4.907 -0.686 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -8.824 -3.455 -1.662 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.511 -6.124 -2.098 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.255 -5.057 -3.271 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -5.574 -5.157 -3.030 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.372 -3.636 -3.376 1.00 0.00 H new ATOM 393 N MET A 30 -7.590 -4.224 1.907 1.00 0.00 N ATOM 394 CA MET A 30 -7.542 -4.943 3.175 1.00 0.00 C ATOM 395 C MET A 30 -8.840 -5.714 3.416 1.00 0.00 C ATOM 396 O MET A 30 -9.932 -5.157 3.298 1.00 0.00 O ATOM 397 CB MET A 30 -7.298 -3.968 4.329 1.00 0.00 C ATOM 398 CG MET A 30 -5.831 -3.626 4.545 1.00 0.00 C ATOM 399 SD MET A 30 -4.747 -5.057 4.370 1.00 0.00 S ATOM 400 CE MET A 30 -4.477 -5.491 6.087 1.00 0.00 C ATOM 0 H MET A 30 -8.165 -3.382 1.922 1.00 0.00 H new ATOM 0 HA MET A 30 -6.719 -5.656 3.127 1.00 0.00 H new ATOM 0 HB2 MET A 30 -7.851 -3.048 4.138 1.00 0.00 H new ATOM 0 HB3 MET A 30 -7.700 -4.398 5.246 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.532 -2.860 3.830 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.705 -3.200 5.540 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.823 -6.361 6.144 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.011 -4.653 6.605 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.432 -5.723 6.558 1.00 0.00 H new ATOM 410 N PRO A 31 -8.737 -7.013 3.758 1.00 0.00 N ATOM 411 CA PRO A 31 -9.909 -7.856 4.015 1.00 0.00 C ATOM 412 C PRO A 31 -10.584 -7.526 5.343 1.00 0.00 C ATOM 413 O PRO A 31 -10.408 -6.436 5.886 1.00 0.00 O ATOM 414 CB PRO A 31 -9.323 -9.268 4.050 1.00 0.00 C ATOM 415 CG PRO A 31 -7.917 -9.077 4.500 1.00 0.00 C ATOM 416 CD PRO A 31 -7.474 -7.760 3.922 1.00 0.00 C ATOM 0 HA PRO A 31 -10.685 -7.717 3.262 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.876 -9.910 4.736 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.365 -9.740 3.068 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.853 -9.067 5.588 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.281 -9.890 4.151 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.784 -7.241 4.588 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -6.959 -7.892 2.970 1.00 0.00 H new