USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 159 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -110:sc= -2.25 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -2.87! C(o=-2.9!,f=-4.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.925 0.881 1.974 1.00 0.00 N ATOM 2 CA SER A 1 3.459 -0.417 1.576 1.00 0.00 C ATOM 3 C SER A 1 2.956 -1.522 2.500 1.00 0.00 C ATOM 4 O SER A 1 2.386 -1.253 3.557 1.00 0.00 O ATOM 5 CB SER A 1 4.986 -0.385 1.622 1.00 0.00 C ATOM 6 OG SER A 1 5.417 -0.446 2.976 1.00 0.00 O ATOM 0 H3 SER A 1 3.282 1.615 1.330 1.00 0.00 H new ATOM 0 HA SER A 1 3.120 -0.625 0.561 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.396 -1.224 1.060 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.356 0.526 1.151 1.00 0.00 H new ATOM 0 HG SER A 1 6.396 -0.427 3.009 1.00 0.00 H new ATOM 12 N LEU A 2 3.193 -2.766 2.095 1.00 0.00 N ATOM 13 CA LEU A 2 2.785 -3.925 2.886 1.00 0.00 C ATOM 14 C LEU A 2 1.430 -3.701 3.555 1.00 0.00 C ATOM 15 O LEU A 2 1.356 -3.399 4.746 1.00 0.00 O ATOM 16 CB LEU A 2 3.851 -4.215 3.951 1.00 0.00 C ATOM 17 CG LEU A 2 5.016 -4.981 3.316 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.675 -4.118 2.237 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.040 -5.315 4.396 1.00 0.00 C ATOM 0 H LEU A 2 3.666 -2.999 1.222 1.00 0.00 H new ATOM 0 HA LEU A 2 2.686 -4.778 2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.210 -3.282 4.385 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.418 -4.799 4.764 1.00 0.00 H new ATOM 0 HG LEU A 2 4.645 -5.900 2.862 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.503 -4.666 1.788 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.942 -3.874 1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.050 -3.198 2.686 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.873 -5.860 3.952 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.409 -4.393 4.845 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.571 -5.931 5.164 1.00 0.00 H new ATOM 31 N GLY A 3 0.364 -3.863 2.780 1.00 0.00 N ATOM 32 CA GLY A 3 -0.987 -3.687 3.306 1.00 0.00 C ATOM 33 C GLY A 3 -2.019 -4.383 2.423 1.00 0.00 C ATOM 34 O GLY A 3 -1.725 -4.766 1.291 1.00 0.00 O ATOM 0 H GLY A 3 0.406 -4.114 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.041 -4.088 4.318 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.219 -2.624 3.372 1.00 0.00 H new ATOM 38 N SER A 4 -3.230 -4.552 2.949 1.00 0.00 N ATOM 39 CA SER A 4 -4.302 -5.210 2.199 1.00 0.00 C ATOM 40 C SER A 4 -5.129 -4.200 1.411 1.00 0.00 C ATOM 41 O SER A 4 -5.936 -4.577 0.561 1.00 0.00 O ATOM 42 CB SER A 4 -5.218 -5.970 3.161 1.00 0.00 C ATOM 43 OG SER A 4 -4.478 -7.004 3.797 1.00 0.00 O ATOM 0 H SER A 4 -3.494 -4.245 3.885 1.00 0.00 H new ATOM 0 HA SER A 4 -3.841 -5.903 1.496 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.627 -5.288 3.907 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.063 -6.393 2.618 1.00 0.00 H new ATOM 0 HG SER A 4 -5.062 -7.491 4.415 1.00 0.00 H new ATOM 49 N SER A 5 -4.939 -2.916 1.700 1.00 0.00 N ATOM 50 CA SER A 5 -5.693 -1.875 1.010 1.00 0.00 C ATOM 51 C SER A 5 -5.327 -1.838 -0.484 1.00 0.00 C ATOM 52 O SER A 5 -4.172 -2.065 -0.844 1.00 0.00 O ATOM 53 CB SER A 5 -5.409 -0.511 1.657 1.00 0.00 C ATOM 54 OG SER A 5 -6.564 0.312 1.547 1.00 0.00 O ATOM 0 H SER A 5 -4.278 -2.574 2.398 1.00 0.00 H new ATOM 0 HA SER A 5 -6.756 -2.099 1.097 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.140 -0.642 2.705 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.560 -0.033 1.168 1.00 0.00 H new ATOM 0 HG SER A 5 -6.390 1.037 0.911 1.00 0.00 H new ATOM 60 N PRO A 6 -6.274 -1.554 -1.354 1.00 0.00 N ATOM 61 CA PRO A 6 -6.015 -1.487 -2.826 1.00 0.00 C ATOM 62 C PRO A 6 -5.156 -0.276 -3.197 1.00 0.00 C ATOM 63 O PRO A 6 -4.609 -0.205 -4.299 1.00 0.00 O ATOM 64 CB PRO A 6 -7.421 -1.385 -3.441 1.00 0.00 C ATOM 65 CG PRO A 6 -8.260 -0.767 -2.370 1.00 0.00 C ATOM 66 CD PRO A 6 -7.687 -1.266 -1.043 1.00 0.00 C ATOM 0 HA PRO A 6 -5.457 -2.350 -3.189 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.415 -0.772 -4.342 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.801 -2.366 -3.725 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.224 0.321 -2.426 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.305 -1.057 -2.477 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.779 -0.513 -0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.209 -2.156 -0.692 1.00 0.00 H new ATOM 74 N TYR A 7 -5.050 0.675 -2.274 1.00 0.00 N ATOM 75 CA TYR A 7 -4.262 1.884 -2.513 1.00 0.00 C ATOM 76 C TYR A 7 -2.815 1.662 -2.096 1.00 0.00 C ATOM 77 O TYR A 7 -2.513 0.738 -1.346 1.00 0.00 O ATOM 78 CB TYR A 7 -4.844 3.053 -1.717 1.00 0.00 C ATOM 79 CG TYR A 7 -6.255 3.318 -2.178 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.325 2.661 -1.560 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.495 4.215 -3.225 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.634 2.900 -1.986 1.00 0.00 C ATOM 83 CE2 TYR A 7 -7.807 4.456 -3.652 1.00 0.00 C ATOM 84 CZ TYR A 7 -8.876 3.799 -3.032 1.00 0.00 C ATOM 85 OH TYR A 7 -10.169 4.034 -3.454 1.00 0.00 O ATOM 0 H TYR A 7 -5.496 0.635 -1.358 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.297 2.115 -3.578 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.835 2.823 -0.652 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.231 3.943 -1.856 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.139 1.968 -0.753 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -5.669 4.721 -3.703 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.459 2.392 -1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -7.994 5.149 -4.459 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.161 4.684 -4.187 1.00 0.00 H new ATOM 95 N ASN A 8 -1.923 2.510 -2.596 1.00 0.00 N ATOM 96 CA ASN A 8 -0.498 2.405 -2.282 1.00 0.00 C ATOM 97 C ASN A 8 -0.121 3.396 -1.190 1.00 0.00 C ATOM 98 O ASN A 8 -0.804 4.399 -0.988 1.00 0.00 O ATOM 99 CB ASN A 8 0.329 2.687 -3.533 1.00 0.00 C ATOM 100 CG ASN A 8 0.172 1.545 -4.532 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.219 0.440 -4.155 1.00 0.00 O ATOM 102 ND2 ASN A 8 0.454 1.747 -5.790 1.00 0.00 N ATOM 0 H ASN A 8 -2.160 3.280 -3.222 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.293 1.394 -1.929 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.008 3.625 -3.987 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.379 2.805 -3.266 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.351 0.988 -6.464 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.778 2.663 -6.099 1.00 0.00 H new ATOM 109 N ASP A 9 0.968 3.108 -0.481 1.00 0.00 N ATOM 110 CA ASP A 9 1.420 3.984 0.598 1.00 0.00 C ATOM 111 C ASP A 9 2.346 5.063 0.045 1.00 0.00 C ATOM 112 O ASP A 9 1.892 6.127 -0.373 1.00 0.00 O ATOM 113 CB ASP A 9 2.150 3.157 1.684 1.00 0.00 C ATOM 114 CG ASP A 9 2.714 1.866 1.100 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.952 1.762 -0.103 1.00 0.00 O ATOM 0 H ASP A 9 1.549 2.283 -0.632 1.00 0.00 H new ATOM 0 HA ASP A 9 0.552 4.465 1.048 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.958 3.749 2.115 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.459 2.923 2.494 1.00 0.00 H new ATOM 120 N ILE A 10 3.643 4.783 0.054 1.00 0.00 N ATOM 121 CA ILE A 10 4.634 5.736 -0.440 1.00 0.00 C ATOM 122 C ILE A 10 5.623 5.046 -1.368 1.00 0.00 C ATOM 123 O ILE A 10 6.219 5.681 -2.238 1.00 0.00 O ATOM 124 CB ILE A 10 5.391 6.346 0.738 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.415 7.134 1.619 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.479 7.288 0.215 1.00 0.00 C ATOM 127 CD1 ILE A 10 5.105 7.530 2.927 1.00 0.00 C ATOM 0 H ILE A 10 4.035 3.906 0.397 1.00 0.00 H new ATOM 0 HA ILE A 10 4.116 6.519 -0.994 1.00 0.00 H new ATOM 0 HB ILE A 10 5.851 5.550 1.324 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.073 8.025 1.093 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.532 6.530 1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.019 7.723 1.056 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.174 6.729 -0.412 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.020 8.084 -0.372 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.408 8.090 3.551 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.425 6.632 3.456 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.974 8.150 2.707 1.00 0.00 H new ATOM 139 N LEU A 11 5.804 3.739 -1.175 1.00 0.00 N ATOM 140 CA LEU A 11 6.739 2.980 -2.010 1.00 0.00 C ATOM 141 C LEU A 11 6.039 2.438 -3.251 1.00 0.00 C ATOM 142 O LEU A 11 6.672 1.833 -4.115 1.00 0.00 O ATOM 143 CB LEU A 11 7.342 1.817 -1.207 1.00 0.00 C ATOM 144 CG LEU A 11 8.439 2.336 -0.255 1.00 0.00 C ATOM 145 CD1 LEU A 11 9.680 2.801 -1.048 1.00 0.00 C ATOM 146 CD2 LEU A 11 7.882 3.501 0.571 1.00 0.00 C ATOM 0 H LEU A 11 5.325 3.190 -0.461 1.00 0.00 H new ATOM 0 HA LEU A 11 7.537 3.653 -2.325 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.560 1.318 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.762 1.076 -1.887 1.00 0.00 H new ATOM 0 HG LEU A 11 8.742 1.525 0.407 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.440 3.163 -0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.080 1.965 -1.621 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.397 3.604 -1.728 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.654 3.871 1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.569 4.303 -0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.026 3.158 1.153 1.00 0.00 H new ATOM 158 N GLY A 12 4.730 2.659 -3.336 1.00 0.00 N ATOM 159 CA GLY A 12 3.953 2.188 -4.481 1.00 0.00 C ATOM 160 C GLY A 12 3.326 0.832 -4.184 1.00 0.00 C ATOM 161 O GLY A 12 2.482 0.346 -4.937 1.00 0.00 O ATOM 0 H GLY A 12 4.187 3.158 -2.631 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.173 2.911 -4.720 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.597 2.113 -5.358 1.00 0.00 H new ATOM 165 N TYR A 13 3.744 0.230 -3.075 1.00 0.00 N ATOM 166 CA TYR A 13 3.224 -1.072 -2.670 1.00 0.00 C ATOM 167 C TYR A 13 1.901 -0.900 -1.923 1.00 0.00 C ATOM 168 O TYR A 13 1.660 0.132 -1.298 1.00 0.00 O ATOM 169 CB TYR A 13 4.255 -1.777 -1.766 1.00 0.00 C ATOM 170 CG TYR A 13 5.257 -2.530 -2.618 1.00 0.00 C ATOM 171 CD1 TYR A 13 6.258 -1.832 -3.302 1.00 0.00 C ATOM 172 CD2 TYR A 13 5.178 -3.925 -2.724 1.00 0.00 C ATOM 173 CE1 TYR A 13 7.181 -2.528 -4.094 1.00 0.00 C ATOM 174 CE2 TYR A 13 6.101 -4.621 -3.515 1.00 0.00 C ATOM 175 CZ TYR A 13 7.102 -3.921 -4.200 1.00 0.00 C ATOM 176 OH TYR A 13 8.010 -4.607 -4.982 1.00 0.00 O ATOM 0 H TYR A 13 4.440 0.622 -2.441 1.00 0.00 H new ATOM 0 HA TYR A 13 3.046 -1.681 -3.557 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.770 -1.043 -1.146 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.748 -2.466 -1.090 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.319 -0.757 -3.220 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.405 -4.464 -2.196 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.953 -1.989 -4.623 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.041 -5.696 -3.597 1.00 0.00 H new ATOM 0 HH TYR A 13 7.814 -5.567 -4.945 1.00 0.00 H new ATOM 186 N PRO A 14 1.057 -1.894 -1.977 1.00 0.00 N ATOM 187 CA PRO A 14 -0.261 -1.868 -1.292 1.00 0.00 C ATOM 188 C PRO A 14 -0.187 -1.169 0.066 1.00 0.00 C ATOM 189 O PRO A 14 0.782 -1.331 0.810 1.00 0.00 O ATOM 190 CB PRO A 14 -0.607 -3.355 -1.145 1.00 0.00 C ATOM 191 CG PRO A 14 0.123 -4.056 -2.263 1.00 0.00 C ATOM 192 CD PRO A 14 1.265 -3.151 -2.710 1.00 0.00 C ATOM 0 HA PRO A 14 -1.013 -1.307 -1.846 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.293 -3.736 -0.173 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.683 -3.516 -1.218 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.508 -5.018 -1.924 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.553 -4.257 -3.094 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.234 -3.591 -2.474 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.243 -2.989 -3.788 1.00 0.00 H new ATOM 200 N ALA A 15 -1.217 -0.383 0.375 1.00 0.00 N ATOM 201 CA ALA A 15 -1.275 0.359 1.633 1.00 0.00 C ATOM 202 C ALA A 15 -2.097 -0.402 2.666 1.00 0.00 C ATOM 203 O ALA A 15 -2.942 -1.226 2.319 1.00 0.00 O ATOM 204 CB ALA A 15 -1.895 1.745 1.384 1.00 0.00 C ATOM 0 H ALA A 15 -2.025 -0.243 -0.231 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.263 0.478 2.019 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.938 2.298 2.322 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.284 2.293 0.667 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.903 1.627 0.986 1.00 0.00 H new ATOM 210 N LEU A 16 -1.827 -0.140 3.942 1.00 0.00 N ATOM 211 CA LEU A 16 -2.530 -0.810 5.038 1.00 0.00 C ATOM 212 C LEU A 16 -3.455 0.167 5.760 1.00 0.00 C ATOM 213 O LEU A 16 -3.389 0.310 6.982 1.00 0.00 O ATOM 214 CB LEU A 16 -1.522 -1.385 6.048 1.00 0.00 C ATOM 215 CG LEU A 16 -0.524 -0.293 6.504 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.097 -0.550 7.955 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.729 -0.314 5.613 1.00 0.00 C ATOM 0 H LEU A 16 -1.124 0.534 4.246 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.122 -1.620 4.612 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.053 -1.784 6.912 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.979 -2.215 5.596 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.015 0.677 6.426 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.605 0.222 8.270 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.974 -0.528 8.602 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.382 -1.527 8.026 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.423 0.458 5.943 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.210 -1.289 5.685 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.443 -0.126 4.578 1.00 0.00 H new ATOM 229 N ILE A 17 -4.323 0.835 5.000 1.00 0.00 N ATOM 230 CA ILE A 17 -5.262 1.793 5.578 1.00 0.00 C ATOM 231 C ILE A 17 -6.582 1.111 5.926 1.00 0.00 C ATOM 232 O ILE A 17 -7.487 1.736 6.478 1.00 0.00 O ATOM 233 CB ILE A 17 -5.507 2.938 4.593 1.00 0.00 C ATOM 234 CG1 ILE A 17 -5.997 2.377 3.255 1.00 0.00 C ATOM 235 CG2 ILE A 17 -4.207 3.712 4.370 1.00 0.00 C ATOM 236 CD1 ILE A 17 -6.415 3.530 2.340 1.00 0.00 C ATOM 0 H ILE A 17 -4.395 0.730 3.988 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.830 2.194 6.495 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.264 3.605 5.005 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.208 1.792 2.783 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.839 1.704 3.417 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.385 4.527 3.668 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.859 4.120 5.319 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.450 3.042 3.964 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.764 3.131 1.388 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.218 4.096 2.812 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.561 4.186 2.168 1.00 0.00 H new ATOM 248 N VAL A 18 -6.684 -0.174 5.602 1.00 0.00 N ATOM 249 CA VAL A 18 -7.897 -0.931 5.889 1.00 0.00 C ATOM 250 C VAL A 18 -8.252 -0.829 7.369 1.00 0.00 C ATOM 251 O VAL A 18 -7.483 -0.292 8.166 1.00 0.00 O ATOM 252 CB VAL A 18 -7.701 -2.402 5.514 1.00 0.00 C ATOM 253 CG1 VAL A 18 -7.696 -2.547 3.991 1.00 0.00 C ATOM 254 CG2 VAL A 18 -6.365 -2.894 6.077 1.00 0.00 C ATOM 0 H VAL A 18 -5.947 -0.710 5.144 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.711 -0.511 5.298 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.515 -2.995 5.931 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.556 -3.595 3.726 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.646 -2.194 3.589 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.882 -1.955 3.572 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.222 -3.942 5.812 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.553 -2.300 5.658 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.368 -2.792 7.162 1.00 0.00 H new ATOM 264 N ILE A 19 -9.424 -1.347 7.731 1.00 0.00 N ATOM 265 CA ILE A 19 -9.878 -1.311 9.121 1.00 0.00 C ATOM 266 C ILE A 19 -9.408 -2.554 9.873 1.00 0.00 C ATOM 267 O ILE A 19 -8.992 -2.469 11.029 1.00 0.00 O ATOM 268 CB ILE A 19 -11.407 -1.235 9.164 1.00 0.00 C ATOM 269 CG1 ILE A 19 -11.865 0.092 8.554 1.00 0.00 C ATOM 270 CG2 ILE A 19 -11.885 -1.317 10.616 1.00 0.00 C ATOM 271 CD1 ILE A 19 -13.380 0.059 8.339 1.00 0.00 C ATOM 0 H ILE A 19 -10.074 -1.795 7.085 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.453 -0.429 9.601 1.00 0.00 H new ATOM 0 HB ILE A 19 -11.828 -2.065 8.597 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -11.598 0.919 9.213 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -11.356 0.263 7.605 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -12.973 -1.263 10.644 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.557 -2.260 11.054 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.465 -0.487 11.185 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -13.707 1.004 7.905 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -13.634 -0.758 7.663 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -13.880 -0.093 9.296 1.00 0.00 H new ATOM 283 N TYR A 20 -9.483 -3.707 9.212 1.00 0.00 N ATOM 284 CA TYR A 20 -9.066 -4.963 9.834 1.00 0.00 C ATOM 285 C TYR A 20 -7.543 -5.130 9.733 1.00 0.00 C ATOM 286 O TYR A 20 -6.920 -4.609 8.807 1.00 0.00 O ATOM 287 CB TYR A 20 -9.773 -6.138 9.141 1.00 0.00 C ATOM 288 CG TYR A 20 -9.903 -5.848 7.664 1.00 0.00 C ATOM 289 CD1 TYR A 20 -10.989 -5.102 7.189 1.00 0.00 C ATOM 290 CD2 TYR A 20 -8.940 -6.328 6.768 1.00 0.00 C ATOM 291 CE1 TYR A 20 -11.112 -4.836 5.820 1.00 0.00 C ATOM 292 CE2 TYR A 20 -9.063 -6.061 5.399 1.00 0.00 C ATOM 293 CZ TYR A 20 -10.148 -5.316 4.925 1.00 0.00 C ATOM 294 OH TYR A 20 -10.269 -5.053 3.574 1.00 0.00 O ATOM 0 H TYR A 20 -9.825 -3.799 8.255 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.342 -4.947 10.888 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.208 -7.057 9.293 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -10.759 -6.293 9.580 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.732 -4.732 7.879 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.102 -6.904 7.133 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.950 -4.261 5.454 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.319 -6.431 4.708 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.516 -5.457 3.093 1.00 0.00 H new ATOM 304 N PRO A 21 -6.935 -5.845 10.654 1.00 0.00 N ATOM 305 CA PRO A 21 -5.462 -6.072 10.646 1.00 0.00 C ATOM 306 C PRO A 21 -4.910 -6.244 9.232 1.00 0.00 C ATOM 307 O PRO A 21 -3.721 -6.037 9.050 1.00 0.00 O ATOM 308 CB PRO A 21 -5.306 -7.358 11.463 1.00 0.00 C ATOM 309 CG PRO A 21 -6.435 -7.328 12.452 1.00 0.00 C ATOM 310 CD PRO A 21 -7.573 -6.519 11.803 1.00 0.00 C ATOM 0 HA PRO A 21 -4.907 -5.227 11.054 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.363 -8.240 10.825 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.340 -7.391 11.967 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.767 -8.338 12.691 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.118 -6.867 13.387 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.388 -7.167 11.481 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.997 -5.798 12.502 1.00 0.00 H new TER 318 PRO A 21