USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 164 hydrogens (5 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 11.907 2.831 -14.897 1.00 0.00 C HETATM 2 O ACE A 1 11.145 1.894 -15.040 1.00 0.00 O HETATM 3 CH3 ACE A 1 11.528 4.237 -15.372 1.00 0.00 C HETATM 0 H1 ACE A 1 11.530 4.921 -14.523 1.00 0.00 H new HETATM 0 H2 ACE A 1 12.250 4.577 -16.114 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.534 4.215 -15.818 1.00 0.00 H new ATOM 7 N GLY A 2 13.080 2.682 -14.335 1.00 0.00 N ATOM 8 CA GLY A 2 13.516 1.340 -13.847 1.00 0.00 C ATOM 9 C GLY A 2 14.792 1.483 -13.014 1.00 0.00 C ATOM 10 O GLY A 2 14.849 1.056 -11.877 1.00 0.00 O ATOM 0 H GLY A 2 13.755 3.434 -14.193 1.00 0.00 H new ATOM 0 HA2 GLY A 2 12.727 0.887 -13.247 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.695 0.675 -14.692 1.00 0.00 H new ATOM 14 N VAL A 3 15.814 2.081 -13.574 1.00 0.00 N ATOM 15 CA VAL A 3 17.090 2.255 -12.821 1.00 0.00 C ATOM 16 C VAL A 3 16.892 3.297 -11.712 1.00 0.00 C ATOM 17 O VAL A 3 17.516 3.233 -10.670 1.00 0.00 O ATOM 18 CB VAL A 3 18.193 2.710 -13.791 1.00 0.00 C ATOM 19 CG1 VAL A 3 17.817 4.056 -14.421 1.00 0.00 C ATOM 20 CG2 VAL A 3 19.519 2.852 -13.038 1.00 0.00 C ATOM 0 H VAL A 3 15.818 2.456 -14.522 1.00 0.00 H new ATOM 0 HA VAL A 3 17.384 1.309 -12.366 1.00 0.00 H new ATOM 0 HB VAL A 3 18.300 1.964 -14.578 1.00 0.00 H new ATOM 0 HG11 VAL A 3 18.604 4.370 -15.106 1.00 0.00 H new ATOM 0 HG12 VAL A 3 16.880 3.953 -14.968 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.699 4.804 -13.637 1.00 0.00 H new ATOM 0 HG21 VAL A 3 20.297 3.175 -13.730 1.00 0.00 H new ATOM 0 HG22 VAL A 3 19.409 3.591 -12.245 1.00 0.00 H new ATOM 0 HG23 VAL A 3 19.795 1.891 -12.603 1.00 0.00 H new ATOM 30 N SER A 4 16.028 4.255 -11.935 1.00 0.00 N ATOM 31 CA SER A 4 15.780 5.306 -10.906 1.00 0.00 C ATOM 32 C SER A 4 15.208 4.660 -9.641 1.00 0.00 C ATOM 33 O SER A 4 15.785 4.749 -8.574 1.00 0.00 O ATOM 34 CB SER A 4 14.783 6.327 -11.453 1.00 0.00 C ATOM 35 OG SER A 4 15.302 6.894 -12.648 1.00 0.00 O ATOM 0 H SER A 4 15.482 4.353 -12.791 1.00 0.00 H new ATOM 0 HA SER A 4 16.718 5.806 -10.664 1.00 0.00 H new ATOM 0 HB2 SER A 4 13.824 5.847 -11.651 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.602 7.108 -10.715 1.00 0.00 H new ATOM 0 HG SER A 4 14.665 7.548 -13.003 1.00 0.00 H new ATOM 41 N GLU A 5 14.076 4.013 -9.756 1.00 0.00 N ATOM 42 CA GLU A 5 13.456 3.357 -8.567 1.00 0.00 C ATOM 43 C GLU A 5 14.402 2.288 -8.005 1.00 0.00 C ATOM 44 O GLU A 5 14.312 1.920 -6.848 1.00 0.00 O ATOM 45 CB GLU A 5 12.135 2.702 -8.980 1.00 0.00 C ATOM 46 CG GLU A 5 11.024 3.754 -8.988 1.00 0.00 C ATOM 47 CD GLU A 5 10.424 3.877 -7.586 1.00 0.00 C ATOM 48 OE1 GLU A 5 9.657 3.004 -7.214 1.00 0.00 O ATOM 49 OE2 GLU A 5 10.740 4.841 -6.908 1.00 0.00 O ATOM 0 H GLU A 5 13.553 3.911 -10.626 1.00 0.00 H new ATOM 0 HA GLU A 5 13.270 4.108 -7.799 1.00 0.00 H new ATOM 0 HB2 GLU A 5 12.233 2.253 -9.969 1.00 0.00 H new ATOM 0 HB3 GLU A 5 11.884 1.898 -8.289 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.423 4.716 -9.310 1.00 0.00 H new ATOM 0 HG3 GLU A 5 10.250 3.475 -9.703 1.00 0.00 H new ATOM 56 N LEU A 6 15.303 1.783 -8.813 1.00 0.00 N ATOM 57 CA LEU A 6 16.251 0.737 -8.329 1.00 0.00 C ATOM 58 C LEU A 6 17.123 1.310 -7.206 1.00 0.00 C ATOM 59 O LEU A 6 17.192 0.760 -6.123 1.00 0.00 O ATOM 60 CB LEU A 6 17.145 0.288 -9.491 1.00 0.00 C ATOM 61 CG LEU A 6 17.377 -1.222 -9.410 1.00 0.00 C ATOM 62 CD1 LEU A 6 17.723 -1.761 -10.799 1.00 0.00 C ATOM 63 CD2 LEU A 6 18.535 -1.508 -8.450 1.00 0.00 C ATOM 0 H LEU A 6 15.421 2.053 -9.790 1.00 0.00 H new ATOM 0 HA LEU A 6 15.688 -0.115 -7.948 1.00 0.00 H new ATOM 0 HB2 LEU A 6 16.677 0.543 -10.442 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.099 0.815 -9.453 1.00 0.00 H new ATOM 0 HG LEU A 6 16.472 -1.710 -9.046 1.00 0.00 H new ATOM 0 HD11 LEU A 6 17.888 -2.837 -10.741 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.900 -1.557 -11.484 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.628 -1.274 -11.163 1.00 0.00 H new ATOM 0 HD21 LEU A 6 18.702 -2.584 -8.391 1.00 0.00 H new ATOM 0 HD22 LEU A 6 19.439 -1.020 -8.815 1.00 0.00 H new ATOM 0 HD23 LEU A 6 18.290 -1.124 -7.460 1.00 0.00 H new ATOM 75 N LEU A 7 17.791 2.407 -7.461 1.00 0.00 N ATOM 76 CA LEU A 7 18.666 3.021 -6.417 1.00 0.00 C ATOM 77 C LEU A 7 17.826 3.425 -5.204 1.00 0.00 C ATOM 78 O LEU A 7 18.227 3.236 -4.071 1.00 0.00 O ATOM 79 CB LEU A 7 19.354 4.260 -6.994 1.00 0.00 C ATOM 80 CG LEU A 7 20.629 3.843 -7.729 1.00 0.00 C ATOM 81 CD1 LEU A 7 20.911 4.829 -8.865 1.00 0.00 C ATOM 82 CD2 LEU A 7 21.804 3.848 -6.749 1.00 0.00 C ATOM 0 H LEU A 7 17.768 2.905 -8.351 1.00 0.00 H new ATOM 0 HA LEU A 7 19.417 2.294 -6.107 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.681 4.777 -7.678 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.596 4.960 -6.194 1.00 0.00 H new ATOM 0 HG LEU A 7 20.500 2.842 -8.141 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.820 4.531 -9.388 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.074 4.829 -9.563 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.041 5.830 -8.454 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.714 3.551 -7.270 1.00 0.00 H new ATOM 0 HD22 LEU A 7 21.931 4.850 -6.339 1.00 0.00 H new ATOM 0 HD23 LEU A 7 21.605 3.147 -5.939 1.00 0.00 H new ATOM 94 N ILE A 8 16.665 3.985 -5.434 1.00 0.00 N ATOM 95 CA ILE A 8 15.793 4.410 -4.299 1.00 0.00 C ATOM 96 C ILE A 8 15.367 3.183 -3.482 1.00 0.00 C ATOM 97 O ILE A 8 15.052 3.290 -2.311 1.00 0.00 O ATOM 98 CB ILE A 8 14.557 5.123 -4.848 1.00 0.00 C ATOM 99 CG1 ILE A 8 15.002 6.313 -5.702 1.00 0.00 C ATOM 100 CG2 ILE A 8 13.691 5.631 -3.691 1.00 0.00 C ATOM 101 CD1 ILE A 8 13.903 6.656 -6.705 1.00 0.00 C ATOM 0 H ILE A 8 16.283 4.166 -6.362 1.00 0.00 H new ATOM 0 HA ILE A 8 16.346 5.091 -3.652 1.00 0.00 H new ATOM 0 HB ILE A 8 13.977 4.425 -5.452 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.211 7.173 -5.066 1.00 0.00 H new ATOM 0 HG13 ILE A 8 15.927 6.073 -6.227 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.812 6.138 -4.090 1.00 0.00 H new ATOM 0 HG22 ILE A 8 13.376 4.789 -3.075 1.00 0.00 H new ATOM 0 HG23 ILE A 8 14.268 6.328 -3.084 1.00 0.00 H new ATOM 0 HD11 ILE A 8 14.218 7.503 -7.314 1.00 0.00 H new ATOM 0 HD12 ILE A 8 13.716 5.796 -7.348 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.989 6.914 -6.170 1.00 0.00 H new ATOM 113 N SER A 9 15.354 2.020 -4.087 1.00 0.00 N ATOM 114 CA SER A 9 14.949 0.789 -3.348 1.00 0.00 C ATOM 115 C SER A 9 16.104 0.315 -2.461 1.00 0.00 C ATOM 116 O SER A 9 15.893 -0.301 -1.433 1.00 0.00 O ATOM 117 CB SER A 9 14.589 -0.312 -4.348 1.00 0.00 C ATOM 118 OG SER A 9 13.536 -1.104 -3.817 1.00 0.00 O ATOM 0 H SER A 9 15.608 1.873 -5.064 1.00 0.00 H new ATOM 0 HA SER A 9 14.083 1.012 -2.724 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.285 0.129 -5.297 1.00 0.00 H new ATOM 0 HB3 SER A 9 15.461 -0.934 -4.550 1.00 0.00 H new ATOM 0 HG SER A 9 13.302 -1.809 -4.456 1.00 0.00 H new ATOM 124 N THR A 10 17.321 0.596 -2.855 1.00 0.00 N ATOM 125 CA THR A 10 18.495 0.163 -2.041 1.00 0.00 C ATOM 126 C THR A 10 18.609 1.038 -0.791 1.00 0.00 C ATOM 127 O THR A 10 19.042 0.587 0.254 1.00 0.00 O ATOM 128 CB THR A 10 19.769 0.300 -2.877 1.00 0.00 C ATOM 129 OG1 THR A 10 19.565 -0.295 -4.151 1.00 0.00 O ATOM 130 CG2 THR A 10 20.927 -0.399 -2.164 1.00 0.00 C ATOM 0 H THR A 10 17.551 1.108 -3.707 1.00 0.00 H new ATOM 0 HA THR A 10 18.363 -0.877 -1.741 1.00 0.00 H new ATOM 0 HB THR A 10 20.008 1.356 -3.004 1.00 0.00 H new ATOM 0 HG1 THR A 10 20.380 -0.206 -4.688 1.00 0.00 H new ATOM 0 HG21 THR A 10 21.834 -0.301 -2.760 1.00 0.00 H new ATOM 0 HG22 THR A 10 21.083 0.060 -1.188 1.00 0.00 H new ATOM 0 HG23 THR A 10 20.690 -1.455 -2.035 1.00 0.00 H new ATOM 138 N ALA A 11 18.229 2.287 -0.891 1.00 0.00 N ATOM 139 CA ALA A 11 18.317 3.198 0.287 1.00 0.00 C ATOM 140 C ALA A 11 17.163 2.908 1.250 1.00 0.00 C ATOM 141 O ALA A 11 17.313 2.996 2.453 1.00 0.00 O ATOM 142 CB ALA A 11 18.235 4.651 -0.186 1.00 0.00 C ATOM 0 H ALA A 11 17.861 2.715 -1.741 1.00 0.00 H new ATOM 0 HA ALA A 11 19.264 3.035 0.801 1.00 0.00 H new ATOM 0 HB1 ALA A 11 18.299 5.318 0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 11 19.059 4.859 -0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 11 17.288 4.813 -0.701 1.00 0.00 H new ATOM 148 N VAL A 12 16.015 2.560 0.726 1.00 0.00 N ATOM 149 CA VAL A 12 14.846 2.260 1.604 1.00 0.00 C ATOM 150 C VAL A 12 15.021 0.875 2.238 1.00 0.00 C ATOM 151 O VAL A 12 14.499 0.604 3.303 1.00 0.00 O ATOM 152 CB VAL A 12 13.562 2.284 0.770 1.00 0.00 C ATOM 153 CG1 VAL A 12 12.350 2.086 1.684 1.00 0.00 C ATOM 154 CG2 VAL A 12 13.439 3.633 0.056 1.00 0.00 C ATOM 0 H VAL A 12 15.838 2.471 -0.275 1.00 0.00 H new ATOM 0 HA VAL A 12 14.782 3.011 2.391 1.00 0.00 H new ATOM 0 HB VAL A 12 13.599 1.481 0.033 1.00 0.00 H new ATOM 0 HG11 VAL A 12 11.438 2.104 1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.432 1.126 2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.316 2.887 2.422 1.00 0.00 H new ATOM 0 HG21 VAL A 12 12.525 3.649 -0.537 1.00 0.00 H new ATOM 0 HG22 VAL A 12 13.406 4.434 0.795 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.299 3.778 -0.598 1.00 0.00 H new ATOM 164 N GLN A 13 15.748 -0.003 1.591 1.00 0.00 N ATOM 165 CA GLN A 13 15.958 -1.371 2.150 1.00 0.00 C ATOM 166 C GLN A 13 16.957 -1.307 3.309 1.00 0.00 C ATOM 167 O GLN A 13 16.879 -2.077 4.248 1.00 0.00 O ATOM 168 CB GLN A 13 16.508 -2.289 1.057 1.00 0.00 C ATOM 169 CG GLN A 13 15.347 -2.884 0.258 1.00 0.00 C ATOM 170 CD GLN A 13 15.867 -4.012 -0.636 1.00 0.00 C ATOM 171 OE1 GLN A 13 15.598 -5.171 -0.389 1.00 0.00 O ATOM 172 NE2 GLN A 13 16.606 -3.721 -1.671 1.00 0.00 N ATOM 0 H GLN A 13 16.206 0.172 0.696 1.00 0.00 H new ATOM 0 HA GLN A 13 15.007 -1.762 2.513 1.00 0.00 H new ATOM 0 HB2 GLN A 13 17.169 -1.729 0.396 1.00 0.00 H new ATOM 0 HB3 GLN A 13 17.103 -3.086 1.502 1.00 0.00 H new ATOM 0 HG2 GLN A 13 14.583 -3.266 0.936 1.00 0.00 H new ATOM 0 HG3 GLN A 13 14.876 -2.111 -0.350 1.00 0.00 H new ATOM 0 HE21 GLN A 13 16.832 -2.748 -1.879 1.00 0.00 H new ATOM 0 HE22 GLN A 13 16.958 -4.466 -2.272 1.00 0.00 H new ATOM 181 N GLY A 14 17.896 -0.397 3.244 1.00 0.00 N ATOM 182 CA GLY A 14 18.909 -0.279 4.335 1.00 0.00 C ATOM 183 C GLY A 14 18.251 0.293 5.593 1.00 0.00 C ATOM 184 O GLY A 14 18.402 -0.238 6.678 1.00 0.00 O ATOM 0 H GLY A 14 18.004 0.270 2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.340 -1.257 4.551 1.00 0.00 H new ATOM 0 HA3 GLY A 14 19.727 0.366 4.016 1.00 0.00 H new ATOM 188 N ILE A 15 17.526 1.374 5.456 1.00 0.00 N ATOM 189 CA ILE A 15 16.856 1.989 6.641 1.00 0.00 C ATOM 190 C ILE A 15 15.847 0.999 7.229 1.00 0.00 C ATOM 191 O ILE A 15 15.743 0.849 8.432 1.00 0.00 O ATOM 192 CB ILE A 15 16.132 3.269 6.211 1.00 0.00 C ATOM 193 CG1 ILE A 15 17.125 4.218 5.533 1.00 0.00 C ATOM 194 CG2 ILE A 15 15.532 3.958 7.439 1.00 0.00 C ATOM 195 CD1 ILE A 15 16.403 5.030 4.457 1.00 0.00 C ATOM 0 H ILE A 15 17.369 1.858 4.572 1.00 0.00 H new ATOM 0 HA ILE A 15 17.603 2.233 7.396 1.00 0.00 H new ATOM 0 HB ILE A 15 15.336 3.013 5.512 1.00 0.00 H new ATOM 0 HG12 ILE A 15 17.568 4.886 6.272 1.00 0.00 H new ATOM 0 HG13 ILE A 15 17.941 3.649 5.088 1.00 0.00 H new ATOM 0 HG21 ILE A 15 15.018 4.868 7.131 1.00 0.00 H new ATOM 0 HG22 ILE A 15 14.823 3.286 7.923 1.00 0.00 H new ATOM 0 HG23 ILE A 15 16.328 4.211 8.140 1.00 0.00 H new ATOM 0 HD11 ILE A 15 17.110 5.705 3.975 1.00 0.00 H new ATOM 0 HD12 ILE A 15 15.981 4.354 3.713 1.00 0.00 H new ATOM 0 HD13 ILE A 15 15.602 5.610 4.915 1.00 0.00 H new ATOM 207 N LEU A 16 15.109 0.323 6.387 1.00 0.00 N ATOM 208 CA LEU A 16 14.105 -0.664 6.888 1.00 0.00 C ATOM 209 C LEU A 16 14.825 -1.847 7.543 1.00 0.00 C ATOM 210 O LEU A 16 14.274 -2.519 8.394 1.00 0.00 O ATOM 211 CB LEU A 16 13.255 -1.164 5.717 1.00 0.00 C ATOM 212 CG LEU A 16 11.957 -0.357 5.645 1.00 0.00 C ATOM 213 CD1 LEU A 16 12.191 0.919 4.833 1.00 0.00 C ATOM 214 CD2 LEU A 16 10.870 -1.196 4.969 1.00 0.00 C ATOM 0 H LEU A 16 15.158 0.412 5.372 1.00 0.00 H new ATOM 0 HA LEU A 16 13.462 -0.183 7.625 1.00 0.00 H new ATOM 0 HB2 LEU A 16 13.809 -1.065 4.784 1.00 0.00 H new ATOM 0 HB3 LEU A 16 13.030 -2.223 5.843 1.00 0.00 H new ATOM 0 HG LEU A 16 11.640 -0.093 6.654 1.00 0.00 H new ATOM 0 HD11 LEU A 16 11.266 1.493 4.782 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.964 1.519 5.313 1.00 0.00 H new ATOM 0 HD13 LEU A 16 12.510 0.655 3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.946 -0.621 4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.189 -1.461 3.961 1.00 0.00 H new ATOM 0 HD23 LEU A 16 10.700 -2.105 5.546 1.00 0.00 H new ATOM 226 N PHE A 17 16.049 -2.107 7.153 1.00 0.00 N ATOM 227 CA PHE A 17 16.805 -3.246 7.753 1.00 0.00 C ATOM 228 C PHE A 17 17.080 -2.952 9.231 1.00 0.00 C ATOM 229 O PHE A 17 16.992 -3.826 10.073 1.00 0.00 O ATOM 230 CB PHE A 17 18.132 -3.425 7.011 1.00 0.00 C ATOM 231 CG PHE A 17 18.831 -4.667 7.513 1.00 0.00 C ATOM 232 CD1 PHE A 17 18.191 -5.910 7.435 1.00 0.00 C ATOM 233 CD2 PHE A 17 20.117 -4.575 8.058 1.00 0.00 C ATOM 234 CE1 PHE A 17 18.839 -7.060 7.902 1.00 0.00 C ATOM 235 CE2 PHE A 17 20.765 -5.725 8.524 1.00 0.00 C ATOM 236 CZ PHE A 17 20.125 -6.968 8.446 1.00 0.00 C ATOM 0 H PHE A 17 16.556 -1.578 6.444 1.00 0.00 H new ATOM 0 HA PHE A 17 16.216 -4.159 7.668 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.953 -3.505 5.939 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.766 -2.552 7.164 1.00 0.00 H new ATOM 0 HD1 PHE A 17 17.199 -5.982 7.015 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.610 -3.616 8.119 1.00 0.00 H new ATOM 0 HE1 PHE A 17 18.346 -8.019 7.842 1.00 0.00 H new ATOM 0 HE2 PHE A 17 21.758 -5.654 8.943 1.00 0.00 H new ATOM 0 HZ PHE A 17 20.624 -7.856 8.806 1.00 0.00 H new ATOM 246 N ALA A 18 17.415 -1.727 9.549 1.00 0.00 N ATOM 247 CA ALA A 18 17.700 -1.366 10.969 1.00 0.00 C ATOM 248 C ALA A 18 16.396 -1.372 11.770 1.00 0.00 C ATOM 249 O ALA A 18 16.387 -1.660 12.953 1.00 0.00 O ATOM 250 CB ALA A 18 18.327 0.028 11.025 1.00 0.00 C ATOM 0 H ALA A 18 17.503 -0.959 8.883 1.00 0.00 H new ATOM 0 HA ALA A 18 18.391 -2.093 11.396 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.535 0.292 12.062 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.257 0.032 10.456 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.637 0.755 10.597 1.00 0.00 H new ATOM 256 N LEU A 19 15.297 -1.056 11.133 1.00 0.00 N ATOM 257 CA LEU A 19 13.988 -1.039 11.851 1.00 0.00 C ATOM 258 C LEU A 19 13.540 -2.475 12.135 1.00 0.00 C ATOM 259 O LEU A 19 12.854 -2.738 13.104 1.00 0.00 O ATOM 260 CB LEU A 19 12.939 -0.341 10.981 1.00 0.00 C ATOM 261 CG LEU A 19 11.655 -0.148 11.787 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.912 0.831 12.934 1.00 0.00 C ATOM 263 CD2 LEU A 19 10.561 0.414 10.875 1.00 0.00 C ATOM 0 H LEU A 19 15.251 -0.809 10.145 1.00 0.00 H new ATOM 0 HA LEU A 19 14.098 -0.501 12.792 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.316 0.624 10.641 1.00 0.00 H new ATOM 0 HB3 LEU A 19 12.736 -0.935 10.090 1.00 0.00 H new ATOM 0 HG LEU A 19 11.335 -1.107 12.194 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.995 0.968 13.508 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.691 0.433 13.584 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.233 1.791 12.528 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.645 0.552 11.449 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.883 1.373 10.469 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.376 -0.282 10.057 1.00 0.00 H new ATOM 275 N LEU A 20 13.926 -3.403 11.295 1.00 0.00 N ATOM 276 CA LEU A 20 13.528 -4.826 11.506 1.00 0.00 C ATOM 277 C LEU A 20 14.254 -5.380 12.736 1.00 0.00 C ATOM 278 O LEU A 20 13.730 -6.212 13.452 1.00 0.00 O ATOM 279 CB LEU A 20 13.907 -5.648 10.267 1.00 0.00 C ATOM 280 CG LEU A 20 12.656 -5.921 9.423 1.00 0.00 C ATOM 281 CD1 LEU A 20 13.005 -5.817 7.936 1.00 0.00 C ATOM 282 CD2 LEU A 20 12.134 -7.329 9.723 1.00 0.00 C ATOM 0 H LEU A 20 14.502 -3.234 10.470 1.00 0.00 H new ATOM 0 HA LEU A 20 12.451 -4.887 11.665 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.647 -5.110 9.674 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.365 -6.589 10.570 1.00 0.00 H new ATOM 0 HG LEU A 20 11.889 -5.186 9.669 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.114 -6.011 7.339 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.376 -4.815 7.719 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.774 -6.550 7.691 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.245 -7.523 9.123 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.903 -8.062 9.479 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.882 -7.406 10.781 1.00 0.00 H new ATOM 294 N GLY A 21 15.455 -4.923 12.981 1.00 0.00 N ATOM 295 CA GLY A 21 16.224 -5.416 14.161 1.00 0.00 C ATOM 296 C GLY A 21 15.521 -4.981 15.449 1.00 0.00 C ATOM 297 O GLY A 21 15.466 -5.718 16.415 1.00 0.00 O ATOM 0 H GLY A 21 15.937 -4.227 12.412 1.00 0.00 H new ATOM 0 HA2 GLY A 21 16.304 -6.503 14.128 1.00 0.00 H new ATOM 0 HA3 GLY A 21 17.239 -5.020 14.137 1.00 0.00 H new ATOM 301 N ALA A 22 14.984 -3.787 15.465 1.00 0.00 N ATOM 302 CA ALA A 22 14.283 -3.293 16.685 1.00 0.00 C ATOM 303 C ALA A 22 12.945 -4.021 16.838 1.00 0.00 C ATOM 304 O ALA A 22 12.028 -3.806 16.071 1.00 0.00 O ATOM 305 CB ALA A 22 14.033 -1.789 16.555 1.00 0.00 C ATOM 0 H ALA A 22 15.002 -3.133 14.683 1.00 0.00 H new ATOM 0 HA ALA A 22 14.902 -3.485 17.561 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.521 -1.427 17.446 1.00 0.00 H new ATOM 0 HB2 ALA A 22 14.985 -1.270 16.448 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.415 -1.597 15.678 1.00 0.00 H new HETATM 311 N NH2 A 23 12.793 -4.882 17.807 1.00 0.00 N TER 314 NH2 A 23