USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 205 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 5 MET CE :methyl 151:sc= -0.317 (180deg=-1.4!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 162:sc= -0.0302 (180deg=-0.309) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N LEU A 4 -11.534 15.680 -4.903 1.00 0.00 N ATOM 55 CA LEU A 4 -10.306 14.907 -5.015 1.00 0.00 C ATOM 56 C LEU A 4 -10.143 13.941 -3.842 1.00 0.00 C ATOM 57 O LEU A 4 -9.431 12.943 -3.948 1.00 0.00 O ATOM 58 CB LEU A 4 -9.092 15.833 -5.111 1.00 0.00 C ATOM 59 CG LEU A 4 -8.972 16.608 -6.425 1.00 0.00 C ATOM 60 CD1 LEU A 4 -10.103 17.616 -6.555 1.00 0.00 C ATOM 61 CD2 LEU A 4 -7.622 17.304 -6.510 1.00 0.00 C ATOM 0 HA LEU A 4 -10.372 14.317 -5.929 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.132 16.547 -4.288 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.189 15.239 -4.973 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.047 15.901 -7.251 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.001 18.158 -7.495 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.060 17.094 -6.539 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.060 18.320 -5.724 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.553 17.851 -7.451 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.518 18.000 -5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.826 16.561 -6.463 1.00 0.00 H new ATOM 73 N MET A 5 -10.799 14.241 -2.724 1.00 0.00 N ATOM 74 CA MET A 5 -10.716 13.394 -1.537 1.00 0.00 C ATOM 75 C MET A 5 -10.960 11.928 -1.883 1.00 0.00 C ATOM 76 O MET A 5 -10.205 11.049 -1.468 1.00 0.00 O ATOM 77 CB MET A 5 -11.723 13.857 -0.484 1.00 0.00 C ATOM 78 CG MET A 5 -11.232 13.686 0.944 1.00 0.00 C ATOM 79 SD MET A 5 -12.489 14.107 2.166 1.00 0.00 S ATOM 80 CE MET A 5 -13.839 13.055 1.639 1.00 0.00 C ATOM 0 H MET A 5 -11.393 15.063 -2.615 1.00 0.00 H new ATOM 0 HA MET A 5 -9.708 13.484 -1.133 1.00 0.00 H new ATOM 0 HB2 MET A 5 -11.958 14.908 -0.655 1.00 0.00 H new ATOM 0 HB3 MET A 5 -12.650 13.298 -0.610 1.00 0.00 H new ATOM 0 HG2 MET A 5 -10.916 12.654 1.094 1.00 0.00 H new ATOM 0 HG3 MET A 5 -10.355 14.314 1.100 1.00 0.00 H new ATOM 0 HE1 MET A 5 -14.454 12.793 2.500 1.00 0.00 H new ATOM 0 HE2 MET A 5 -14.448 13.584 0.906 1.00 0.00 H new ATOM 0 HE3 MET A 5 -13.438 12.146 1.190 1.00 0.00 H new ATOM 90 N SER A 6 -12.014 11.672 -2.649 1.00 0.00 N ATOM 91 CA SER A 6 -12.348 10.311 -3.052 1.00 0.00 C ATOM 92 C SER A 6 -11.300 9.756 -4.013 1.00 0.00 C ATOM 93 O SER A 6 -11.181 8.542 -4.182 1.00 0.00 O ATOM 94 CB SER A 6 -13.730 10.274 -3.708 1.00 0.00 C ATOM 95 OG SER A 6 -14.194 8.942 -3.844 1.00 0.00 O ATOM 0 H SER A 6 -12.650 12.386 -3.003 1.00 0.00 H new ATOM 0 HA SER A 6 -12.362 9.687 -2.158 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.436 10.849 -3.109 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.684 10.748 -4.688 1.00 0.00 H new ATOM 0 HG SER A 6 -15.079 8.945 -4.264 1.00 0.00 H new ATOM 101 N LEU A 7 -10.539 10.651 -4.636 1.00 0.00 N ATOM 102 CA LEU A 7 -9.498 10.250 -5.575 1.00 0.00 C ATOM 103 C LEU A 7 -8.161 10.064 -4.861 1.00 0.00 C ATOM 104 O LEU A 7 -7.232 9.475 -5.410 1.00 0.00 O ATOM 105 CB LEU A 7 -9.356 11.291 -6.686 1.00 0.00 C ATOM 106 CG LEU A 7 -8.775 10.762 -7.999 1.00 0.00 C ATOM 107 CD1 LEU A 7 -9.405 11.472 -9.187 1.00 0.00 C ATOM 108 CD2 LEU A 7 -7.263 10.928 -8.017 1.00 0.00 C ATOM 0 H LEU A 7 -10.624 11.659 -4.507 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.789 9.296 -6.015 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.337 11.721 -6.888 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.721 12.100 -6.326 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.006 9.699 -8.074 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.979 11.082 -10.112 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.482 11.302 -9.183 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.207 12.542 -9.119 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.866 10.547 -8.958 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.012 11.984 -7.919 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.826 10.372 -7.187 1.00 0.00 H new ATOM 120 N VAL A 8 -8.071 10.571 -3.633 1.00 0.00 N ATOM 121 CA VAL A 8 -6.848 10.458 -2.848 1.00 0.00 C ATOM 122 C VAL A 8 -6.901 9.245 -1.924 1.00 0.00 C ATOM 123 O VAL A 8 -6.073 8.341 -2.024 1.00 0.00 O ATOM 124 CB VAL A 8 -6.606 11.723 -2.001 1.00 0.00 C ATOM 125 CG1 VAL A 8 -5.246 11.663 -1.321 1.00 0.00 C ATOM 126 CG2 VAL A 8 -6.728 12.977 -2.856 1.00 0.00 C ATOM 0 H VAL A 8 -8.830 11.063 -3.162 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.027 10.340 -3.555 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.372 11.766 -1.226 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.095 12.565 -0.728 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.203 10.790 -0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.464 11.591 -2.077 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.553 13.857 -2.238 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.990 12.944 -3.657 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.728 13.028 -3.286 1.00 0.00 H new ATOM 136 N ILE A 9 -7.879 9.237 -1.024 1.00 0.00 N ATOM 137 CA ILE A 9 -8.044 8.142 -0.076 1.00 0.00 C ATOM 138 C ILE A 9 -8.304 6.813 -0.788 1.00 0.00 C ATOM 139 O ILE A 9 -8.065 5.743 -0.229 1.00 0.00 O ATOM 140 CB ILE A 9 -9.196 8.433 0.911 1.00 0.00 C ATOM 141 CG1 ILE A 9 -9.039 7.582 2.171 1.00 0.00 C ATOM 142 CG2 ILE A 9 -10.552 8.189 0.260 1.00 0.00 C ATOM 143 CD1 ILE A 9 -7.848 7.981 3.012 1.00 0.00 C ATOM 0 H ILE A 9 -8.572 9.980 -0.932 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.110 8.059 0.479 1.00 0.00 H new ATOM 0 HB ILE A 9 -9.148 9.485 1.192 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -9.944 7.664 2.772 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.940 6.535 1.885 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.344 8.402 0.978 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -10.663 8.842 -0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.621 7.149 -0.058 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.792 7.339 3.891 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.936 7.873 2.425 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.956 9.019 3.327 1.00 0.00 H new ATOM 155 N ALA A 10 -8.804 6.889 -2.018 1.00 0.00 N ATOM 156 CA ALA A 10 -9.105 5.693 -2.797 1.00 0.00 C ATOM 157 C ALA A 10 -7.836 4.926 -3.169 1.00 0.00 C ATOM 158 O ALA A 10 -7.658 3.777 -2.765 1.00 0.00 O ATOM 159 CB ALA A 10 -9.885 6.063 -4.050 1.00 0.00 C ATOM 0 H ALA A 10 -9.009 7.766 -2.496 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.716 5.038 -2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.103 5.161 -4.622 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -10.819 6.548 -3.767 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.292 6.745 -4.660 1.00 0.00 H new ATOM 165 N PRO A 11 -6.936 5.548 -3.952 1.00 0.00 N ATOM 166 CA PRO A 11 -5.686 4.909 -4.381 1.00 0.00 C ATOM 167 C PRO A 11 -4.771 4.568 -3.209 1.00 0.00 C ATOM 168 O PRO A 11 -4.262 3.452 -3.112 1.00 0.00 O ATOM 169 CB PRO A 11 -5.030 5.959 -5.284 1.00 0.00 C ATOM 170 CG PRO A 11 -5.661 7.251 -4.896 1.00 0.00 C ATOM 171 CD PRO A 11 -7.065 6.915 -4.486 1.00 0.00 C ATOM 0 HA PRO A 11 -5.873 3.958 -4.880 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.950 5.987 -5.136 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.202 5.737 -6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.117 7.721 -4.077 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.655 7.955 -5.729 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.443 7.608 -3.734 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.753 6.955 -5.331 1.00 0.00 H new ATOM 179 N ILE A 12 -4.563 5.537 -2.322 1.00 0.00 N ATOM 180 CA ILE A 12 -3.705 5.338 -1.158 1.00 0.00 C ATOM 181 C ILE A 12 -4.108 4.096 -0.374 1.00 0.00 C ATOM 182 O ILE A 12 -3.286 3.485 0.309 1.00 0.00 O ATOM 183 CB ILE A 12 -3.740 6.559 -0.220 1.00 0.00 C ATOM 184 CG1 ILE A 12 -5.181 6.916 0.130 1.00 0.00 C ATOM 185 CG2 ILE A 12 -3.037 7.744 -0.865 1.00 0.00 C ATOM 186 CD1 ILE A 12 -5.674 6.276 1.412 1.00 0.00 C ATOM 0 H ILE A 12 -4.976 6.467 -2.387 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.691 5.206 -1.536 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.213 6.307 0.700 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.266 7.999 0.219 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.831 6.612 -0.691 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -3.071 8.599 -0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.999 7.484 -1.070 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.538 8.000 -1.799 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.706 6.576 1.595 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.622 5.191 1.320 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.049 6.600 2.244 1.00 0.00 H new ATOM 198 N PHE A 13 -5.375 3.725 -0.482 1.00 0.00 N ATOM 199 CA PHE A 13 -5.887 2.550 0.211 1.00 0.00 C ATOM 200 C PHE A 13 -5.261 1.282 -0.358 1.00 0.00 C ATOM 201 O PHE A 13 -4.452 0.629 0.300 1.00 0.00 O ATOM 202 CB PHE A 13 -7.412 2.483 0.092 1.00 0.00 C ATOM 203 CG PHE A 13 -8.097 2.095 1.371 1.00 0.00 C ATOM 204 CD1 PHE A 13 -8.222 3.005 2.408 1.00 0.00 C ATOM 205 CD2 PHE A 13 -8.615 0.821 1.536 1.00 0.00 C ATOM 206 CE1 PHE A 13 -8.853 2.651 3.586 1.00 0.00 C ATOM 207 CE2 PHE A 13 -9.247 0.461 2.711 1.00 0.00 C ATOM 208 CZ PHE A 13 -9.365 1.377 3.738 1.00 0.00 C ATOM 0 H PHE A 13 -6.068 4.220 -1.043 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.621 2.629 1.265 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.786 3.455 -0.231 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.677 1.765 -0.685 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.822 4.002 2.295 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.524 0.100 0.737 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.946 3.370 4.387 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.648 -0.535 2.826 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.857 1.098 4.658 1.00 0.00 H new ATOM 218 N VAL A 14 -5.636 0.945 -1.588 1.00 0.00 N ATOM 219 CA VAL A 14 -5.109 -0.241 -2.251 1.00 0.00 C ATOM 220 C VAL A 14 -3.583 -0.234 -2.270 1.00 0.00 C ATOM 221 O VAL A 14 -2.951 -1.286 -2.364 1.00 0.00 O ATOM 222 CB VAL A 14 -5.627 -0.353 -3.697 1.00 0.00 C ATOM 223 CG1 VAL A 14 -5.234 -1.691 -4.304 1.00 0.00 C ATOM 224 CG2 VAL A 14 -7.136 -0.163 -3.739 1.00 0.00 C ATOM 0 H VAL A 14 -6.304 1.478 -2.146 1.00 0.00 H new ATOM 0 HA VAL A 14 -5.457 -1.101 -1.679 1.00 0.00 H new ATOM 0 HB VAL A 14 -5.167 0.437 -4.290 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.609 -1.751 -5.326 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.148 -1.783 -4.310 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.663 -2.499 -3.712 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.485 -0.245 -4.768 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -7.616 -0.930 -3.131 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.390 0.822 -3.348 1.00 0.00 H new ATOM 234 N GLY A 15 -2.995 0.956 -2.181 1.00 0.00 N ATOM 235 CA GLY A 15 -1.549 1.069 -2.190 1.00 0.00 C ATOM 236 C GLY A 15 -0.933 0.757 -0.841 1.00 0.00 C ATOM 237 O GLY A 15 0.202 0.286 -0.763 1.00 0.00 O ATOM 0 H GLY A 15 -3.494 1.842 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.140 0.390 -2.938 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.269 2.079 -2.489 1.00 0.00 H new ATOM 241 N LEU A 16 -1.681 1.022 0.226 1.00 0.00 N ATOM 242 CA LEU A 16 -1.200 0.766 1.578 1.00 0.00 C ATOM 243 C LEU A 16 -1.483 -0.673 1.996 1.00 0.00 C ATOM 244 O LEU A 16 -0.746 -1.254 2.793 1.00 0.00 O ATOM 245 CB LEU A 16 -1.853 1.733 2.567 1.00 0.00 C ATOM 246 CG LEU A 16 -1.404 3.190 2.441 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.426 4.120 3.076 1.00 0.00 C ATOM 248 CD2 LEU A 16 -0.036 3.382 3.080 1.00 0.00 C ATOM 0 H LEU A 16 -2.622 1.414 0.180 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.121 0.921 1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.934 1.689 2.434 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.642 1.390 3.580 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.327 3.437 1.382 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.090 5.152 2.977 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.387 4.002 2.575 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.535 3.874 4.132 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.269 4.424 2.982 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.087 3.117 4.136 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.692 2.743 2.581 1.00 0.00 H new ATOM 260 N VAL A 17 -2.551 -1.247 1.450 1.00 0.00 N ATOM 261 CA VAL A 17 -2.922 -2.623 1.766 1.00 0.00 C ATOM 262 C VAL A 17 -2.046 -3.597 1.000 1.00 0.00 C ATOM 263 O VAL A 17 -1.375 -4.447 1.587 1.00 0.00 O ATOM 264 CB VAL A 17 -4.393 -2.934 1.417 1.00 0.00 C ATOM 265 CG1 VAL A 17 -4.936 -4.018 2.335 1.00 0.00 C ATOM 266 CG2 VAL A 17 -5.260 -1.683 1.489 1.00 0.00 C ATOM 0 H VAL A 17 -3.173 -0.783 0.789 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.784 -2.736 2.841 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.425 -3.297 0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.974 -4.227 2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.343 -4.925 2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.880 -3.680 3.370 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.289 -1.939 1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.224 -1.273 2.498 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.887 -0.941 0.783 1.00 0.00 H new ATOM 276 N LEU A 18 -2.066 -3.469 -0.322 1.00 0.00 N ATOM 277 CA LEU A 18 -1.284 -4.337 -1.188 1.00 0.00 C ATOM 278 C LEU A 18 0.151 -4.459 -0.684 1.00 0.00 C ATOM 279 O LEU A 18 0.776 -5.513 -0.804 1.00 0.00 O ATOM 280 CB LEU A 18 -1.291 -3.800 -2.620 1.00 0.00 C ATOM 281 CG LEU A 18 -2.468 -4.263 -3.480 1.00 0.00 C ATOM 282 CD1 LEU A 18 -2.605 -3.385 -4.714 1.00 0.00 C ATOM 283 CD2 LEU A 18 -2.296 -5.721 -3.878 1.00 0.00 C ATOM 0 H LEU A 18 -2.618 -2.769 -0.817 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.738 -5.328 -1.176 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.294 -2.711 -2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.364 -4.100 -3.109 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.381 -4.173 -2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.447 -3.729 -5.314 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.775 -2.352 -4.409 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.691 -3.443 -5.305 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.142 -6.034 -4.489 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.374 -5.836 -4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.248 -6.340 -2.982 1.00 0.00 H new ATOM 295 N GLU A 19 0.662 -3.373 -0.113 1.00 0.00 N ATOM 296 CA GLU A 19 2.019 -3.353 0.418 1.00 0.00 C ATOM 297 C GLU A 19 2.113 -4.203 1.680 1.00 0.00 C ATOM 298 O GLU A 19 3.093 -4.917 1.889 1.00 0.00 O ATOM 299 CB GLU A 19 2.446 -1.916 0.725 1.00 0.00 C ATOM 300 CG GLU A 19 3.049 -1.192 -0.468 1.00 0.00 C ATOM 301 CD GLU A 19 4.401 -1.751 -0.866 1.00 0.00 C ATOM 302 OE1 GLU A 19 5.248 -1.951 0.030 1.00 0.00 O ATOM 303 OE2 GLU A 19 4.612 -1.990 -2.074 1.00 0.00 O ATOM 0 H GLU A 19 0.155 -2.494 -0.006 1.00 0.00 H new ATOM 0 HA GLU A 19 2.688 -3.770 -0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.580 -1.356 1.079 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.172 -1.927 1.538 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.367 -1.264 -1.315 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.153 -0.133 -0.231 1.00 0.00 H new ATOM 310 N MET A 20 1.083 -4.120 2.517 1.00 0.00 N ATOM 311 CA MET A 20 1.033 -4.872 3.758 1.00 0.00 C ATOM 312 C MET A 20 1.327 -6.351 3.533 1.00 0.00 C ATOM 313 O MET A 20 1.796 -7.041 4.437 1.00 0.00 O ATOM 314 CB MET A 20 -0.343 -4.714 4.396 1.00 0.00 C ATOM 315 CG MET A 20 -0.364 -5.096 5.857 1.00 0.00 C ATOM 316 SD MET A 20 -2.033 -5.328 6.496 1.00 0.00 S ATOM 317 CE MET A 20 -2.475 -6.886 5.731 1.00 0.00 C ATOM 0 H MET A 20 0.266 -3.532 2.352 1.00 0.00 H new ATOM 0 HA MET A 20 1.801 -4.476 4.422 1.00 0.00 H new ATOM 0 HB2 MET A 20 -0.669 -3.679 4.292 1.00 0.00 H new ATOM 0 HB3 MET A 20 -1.061 -5.330 3.855 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.204 -6.016 5.995 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.138 -4.322 6.437 1.00 0.00 H new ATOM 0 HE1 MET A 20 -3.322 -7.323 6.259 1.00 0.00 H new ATOM 0 HE2 MET A 20 -2.745 -6.716 4.689 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.626 -7.569 5.779 1.00 0.00 H new ATOM 327 N ILE A 21 1.045 -6.833 2.328 1.00 0.00 N ATOM 328 CA ILE A 21 1.278 -8.230 1.995 1.00 0.00 C ATOM 329 C ILE A 21 2.339 -8.362 0.907 1.00 0.00 C ATOM 330 O ILE A 21 3.161 -9.278 0.940 1.00 0.00 O ATOM 331 CB ILE A 21 -0.035 -8.927 1.557 1.00 0.00 C ATOM 332 CG1 ILE A 21 0.256 -10.273 0.879 1.00 0.00 C ATOM 333 CG2 ILE A 21 -0.852 -8.021 0.644 1.00 0.00 C ATOM 334 CD1 ILE A 21 0.841 -10.142 -0.512 1.00 0.00 C ATOM 0 H ILE A 21 0.655 -6.276 1.567 1.00 0.00 H new ATOM 0 HA ILE A 21 1.643 -8.727 2.894 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.626 -9.125 2.452 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.947 -10.841 1.502 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.668 -10.848 0.822 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.769 -8.532 0.350 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -1.103 -7.102 1.173 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -0.270 -7.780 -0.245 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.020 -11.134 -0.927 1.00 0.00 H new ATOM 0 HD12 ILE A 21 0.142 -9.602 -1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.783 -9.595 -0.461 1.00 0.00 H new ATOM 346 N SER A 22 2.313 -7.453 -0.060 1.00 0.00 N ATOM 347 CA SER A 22 3.269 -7.482 -1.161 1.00 0.00 C ATOM 348 C SER A 22 4.700 -7.597 -0.648 1.00 0.00 C ATOM 349 O SER A 22 5.534 -8.269 -1.256 1.00 0.00 O ATOM 350 CB SER A 22 3.119 -6.232 -2.028 1.00 0.00 C ATOM 351 OG SER A 22 4.113 -6.189 -3.037 1.00 0.00 O ATOM 0 H SER A 22 1.641 -6.687 -0.105 1.00 0.00 H new ATOM 0 HA SER A 22 3.055 -8.363 -1.767 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.130 -6.220 -2.486 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.191 -5.342 -1.404 1.00 0.00 H new ATOM 0 HG SER A 22 3.994 -5.381 -3.579 1.00 0.00 H new ATOM 357 N ARG A 23 4.979 -6.946 0.474 1.00 0.00 N ATOM 358 CA ARG A 23 6.311 -6.990 1.062 1.00 0.00 C ATOM 359 C ARG A 23 6.513 -8.295 1.824 1.00 0.00 C ATOM 360 O ARG A 23 7.600 -8.872 1.809 1.00 0.00 O ATOM 361 CB ARG A 23 6.527 -5.794 1.991 1.00 0.00 C ATOM 362 CG ARG A 23 5.617 -5.795 3.208 1.00 0.00 C ATOM 363 CD ARG A 23 6.167 -6.680 4.315 1.00 0.00 C ATOM 364 NE ARG A 23 6.539 -5.909 5.498 1.00 0.00 N ATOM 365 CZ ARG A 23 6.690 -6.437 6.711 1.00 0.00 C ATOM 366 NH1 ARG A 23 6.506 -7.738 6.904 1.00 0.00 N ATOM 367 NH2 ARG A 23 7.029 -5.664 7.733 1.00 0.00 N ATOM 0 H ARG A 23 4.304 -6.384 0.993 1.00 0.00 H new ATOM 0 HA ARG A 23 7.044 -6.940 0.257 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.565 -5.786 2.324 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.366 -4.874 1.429 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.502 -4.776 3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.625 -6.144 2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.420 -7.425 4.588 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.038 -7.222 3.947 1.00 0.00 H new ATOM 0 HE ARG A 23 6.692 -4.907 5.389 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.248 -8.338 6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.623 -8.137 7.835 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.174 -4.665 7.590 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.145 -6.069 8.662 1.00 0.00 H new ATOM 381 N VAL A 24 5.451 -8.764 2.476 1.00 0.00 N ATOM 382 CA VAL A 24 5.506 -10.013 3.229 1.00 0.00 C ATOM 383 C VAL A 24 6.016 -11.137 2.341 1.00 0.00 C ATOM 384 O VAL A 24 6.654 -12.079 2.809 1.00 0.00 O ATOM 385 CB VAL A 24 4.128 -10.400 3.791 1.00 0.00 C ATOM 386 CG1 VAL A 24 4.253 -11.572 4.752 1.00 0.00 C ATOM 387 CG2 VAL A 24 3.477 -9.208 4.473 1.00 0.00 C ATOM 0 H VAL A 24 4.544 -8.298 2.497 1.00 0.00 H new ATOM 0 HA VAL A 24 6.188 -9.859 4.066 1.00 0.00 H new ATOM 0 HB VAL A 24 3.491 -10.708 2.962 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.268 -11.832 5.139 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.674 -12.430 4.227 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.907 -11.296 5.579 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.503 -9.500 4.865 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.110 -8.867 5.292 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.351 -8.400 3.752 1.00 0.00 H new ATOM 397 N LEU A 25 5.742 -11.011 1.046 1.00 0.00 N ATOM 398 CA LEU A 25 6.183 -11.993 0.067 1.00 0.00 C ATOM 399 C LEU A 25 7.684 -11.901 -0.166 1.00 0.00 C ATOM 400 O LEU A 25 8.231 -12.597 -1.021 1.00 0.00 O ATOM 401 CB LEU A 25 5.436 -11.786 -1.253 1.00 0.00 C ATOM 402 CG LEU A 25 4.088 -12.506 -1.365 1.00 0.00 C ATOM 403 CD1 LEU A 25 3.309 -12.407 -0.061 1.00 0.00 C ATOM 404 CD2 LEU A 25 3.275 -11.930 -2.515 1.00 0.00 C ATOM 0 H LEU A 25 5.214 -10.233 0.651 1.00 0.00 H new ATOM 0 HA LEU A 25 5.960 -12.986 0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.271 -10.718 -1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.076 -12.120 -2.069 1.00 0.00 H new ATOM 0 HG LEU A 25 4.280 -13.560 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.356 -12.926 -0.166 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.885 -12.866 0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.127 -11.359 0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.320 -12.451 -2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.098 -10.869 -2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.824 -12.057 -3.448 1.00 0.00 H new ATOM 416 N ASP A 26 8.347 -11.030 0.585 1.00 0.00 N ATOM 417 CA ASP A 26 9.775 -10.847 0.438 1.00 0.00 C ATOM 418 C ASP A 26 10.421 -10.358 1.736 1.00 0.00 C ATOM 419 O ASP A 26 11.575 -9.928 1.737 1.00 0.00 O ATOM 420 CB ASP A 26 10.015 -9.854 -0.685 1.00 0.00 C ATOM 421 CG ASP A 26 11.408 -9.960 -1.275 1.00 0.00 C ATOM 422 OD1 ASP A 26 11.985 -11.067 -1.240 1.00 0.00 O ATOM 423 OD2 ASP A 26 11.923 -8.935 -1.770 1.00 0.00 O ATOM 0 H ASP A 26 7.915 -10.443 1.299 1.00 0.00 H new ATOM 0 HA ASP A 26 10.235 -11.806 0.200 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.279 -10.017 -1.472 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.861 -8.843 -0.309 1.00 0.00 H new ATOM 428 N GLU A 27 9.679 -10.428 2.840 1.00 0.00 N ATOM 429 CA GLU A 27 10.194 -9.994 4.133 1.00 0.00 C ATOM 430 C GLU A 27 10.591 -11.191 4.991 1.00 0.00 C ATOM 431 O GLU A 27 10.511 -11.143 6.218 1.00 0.00 O ATOM 432 CB GLU A 27 9.148 -9.148 4.863 1.00 0.00 C ATOM 433 CG GLU A 27 9.349 -7.652 4.687 1.00 0.00 C ATOM 434 CD GLU A 27 10.699 -7.182 5.192 1.00 0.00 C ATOM 435 OE1 GLU A 27 11.259 -7.842 6.093 1.00 0.00 O ATOM 436 OE2 GLU A 27 11.196 -6.152 4.688 1.00 0.00 O ATOM 0 H GLU A 27 8.722 -10.780 2.863 1.00 0.00 H new ATOM 0 HA GLU A 27 11.083 -9.388 3.958 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.156 -9.419 4.501 1.00 0.00 H new ATOM 0 HB3 GLU A 27 9.176 -9.388 5.926 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.251 -7.398 3.632 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.561 -7.118 5.218 1.00 0.00 H new