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 -53:sc= -0.121 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.0079) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 17.255 4.034 -16.164 1.00 0.00 C HETATM 2 O ACE A 1 17.643 3.122 -16.871 1.00 0.00 O HETATM 3 CH3 ACE A 1 17.317 5.486 -16.642 1.00 0.00 C HETATM 0 H1 ACE A 1 16.312 5.908 -16.656 1.00 0.00 H new HETATM 0 H2 ACE A 1 17.944 6.066 -15.965 1.00 0.00 H new HETATM 0 H3 ACE A 1 17.739 5.521 -17.646 1.00 0.00 H new ATOM 7 N GLY A 2 16.770 3.815 -14.968 1.00 0.00 N ATOM 8 CA GLY A 2 16.677 2.424 -14.434 1.00 0.00 C ATOM 9 C GLY A 2 17.487 2.315 -13.141 1.00 0.00 C ATOM 10 O GLY A 2 17.060 1.702 -12.181 1.00 0.00 O ATOM 0 H GLY A 2 16.434 4.543 -14.337 1.00 0.00 H new ATOM 0 HA2 GLY A 2 15.635 2.165 -14.245 1.00 0.00 H new ATOM 0 HA3 GLY A 2 17.053 1.715 -15.171 1.00 0.00 H new ATOM 14 N VAL A 3 18.655 2.907 -13.111 1.00 0.00 N ATOM 15 CA VAL A 3 19.502 2.843 -11.885 1.00 0.00 C ATOM 16 C VAL A 3 18.805 3.600 -10.745 1.00 0.00 C ATOM 17 O VAL A 3 18.956 3.267 -9.585 1.00 0.00 O ATOM 18 CB VAL A 3 20.872 3.471 -12.185 1.00 0.00 C ATOM 19 CG1 VAL A 3 20.697 4.934 -12.603 1.00 0.00 C ATOM 20 CG2 VAL A 3 21.762 3.399 -10.940 1.00 0.00 C ATOM 0 H VAL A 3 19.058 3.433 -13.886 1.00 0.00 H new ATOM 0 HA VAL A 3 19.645 1.805 -11.583 1.00 0.00 H new ATOM 0 HB VAL A 3 21.342 2.918 -12.998 1.00 0.00 H new ATOM 0 HG11 VAL A 3 21.673 5.371 -12.814 1.00 0.00 H new ATOM 0 HG12 VAL A 3 20.076 4.985 -13.497 1.00 0.00 H new ATOM 0 HG13 VAL A 3 20.218 5.488 -11.796 1.00 0.00 H new ATOM 0 HG21 VAL A 3 22.732 3.846 -11.160 1.00 0.00 H new ATOM 0 HG22 VAL A 3 21.289 3.943 -10.122 1.00 0.00 H new ATOM 0 HG23 VAL A 3 21.900 2.357 -10.651 1.00 0.00 H new ATOM 30 N SER A 4 18.044 4.613 -11.074 1.00 0.00 N ATOM 31 CA SER A 4 17.335 5.397 -10.020 1.00 0.00 C ATOM 32 C SER A 4 16.226 4.541 -9.406 1.00 0.00 C ATOM 33 O SER A 4 16.006 4.562 -8.210 1.00 0.00 O ATOM 34 CB SER A 4 16.724 6.651 -10.646 1.00 0.00 C ATOM 35 OG SER A 4 16.748 7.710 -9.697 1.00 0.00 O ATOM 0 H SER A 4 17.883 4.931 -12.030 1.00 0.00 H new ATOM 0 HA SER A 4 18.042 5.685 -9.242 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.282 6.935 -11.538 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.699 6.452 -10.960 1.00 0.00 H new ATOM 0 HG SER A 4 16.358 8.516 -10.096 1.00 0.00 H new ATOM 41 N GLU A 5 15.525 3.791 -10.218 1.00 0.00 N ATOM 42 CA GLU A 5 14.425 2.930 -9.693 1.00 0.00 C ATOM 43 C GLU A 5 15.003 1.885 -8.737 1.00 0.00 C ATOM 44 O GLU A 5 14.423 1.583 -7.711 1.00 0.00 O ATOM 45 CB GLU A 5 13.729 2.225 -10.858 1.00 0.00 C ATOM 46 CG GLU A 5 12.627 3.127 -11.417 1.00 0.00 C ATOM 47 CD GLU A 5 12.454 2.859 -12.913 1.00 0.00 C ATOM 48 OE1 GLU A 5 13.405 3.069 -13.647 1.00 0.00 O ATOM 49 OE2 GLU A 5 11.371 2.448 -13.299 1.00 0.00 O ATOM 0 H GLU A 5 15.669 3.739 -11.226 1.00 0.00 H new ATOM 0 HA GLU A 5 13.704 3.549 -9.159 1.00 0.00 H new ATOM 0 HB2 GLU A 5 14.452 1.990 -11.639 1.00 0.00 H new ATOM 0 HB3 GLU A 5 13.304 1.279 -10.523 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.690 2.940 -10.893 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.881 4.174 -11.252 1.00 0.00 H new ATOM 56 N LEU A 6 16.140 1.331 -9.070 1.00 0.00 N ATOM 57 CA LEU A 6 16.765 0.300 -8.190 1.00 0.00 C ATOM 58 C LEU A 6 17.200 0.939 -6.866 1.00 0.00 C ATOM 59 O LEU A 6 17.298 0.272 -5.852 1.00 0.00 O ATOM 60 CB LEU A 6 17.988 -0.293 -8.893 1.00 0.00 C ATOM 61 CG LEU A 6 17.560 -1.503 -9.727 1.00 0.00 C ATOM 62 CD1 LEU A 6 18.675 -1.867 -10.710 1.00 0.00 C ATOM 63 CD2 LEU A 6 17.293 -2.690 -8.799 1.00 0.00 C ATOM 0 H LEU A 6 16.664 1.550 -9.917 1.00 0.00 H new ATOM 0 HA LEU A 6 16.039 -0.487 -7.987 1.00 0.00 H new ATOM 0 HB2 LEU A 6 18.452 0.457 -9.533 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.735 -0.591 -8.157 1.00 0.00 H new ATOM 0 HG LEU A 6 16.653 -1.260 -10.281 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.370 -2.729 -11.304 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.868 -1.022 -11.370 1.00 0.00 H new ATOM 0 HD13 LEU A 6 19.582 -2.110 -10.157 1.00 0.00 H new ATOM 0 HD21 LEU A 6 16.988 -3.553 -9.391 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.201 -2.931 -8.247 1.00 0.00 H new ATOM 0 HD23 LEU A 6 16.499 -2.432 -8.098 1.00 0.00 H new ATOM 75 N LEU A 7 17.469 2.221 -6.869 1.00 0.00 N ATOM 76 CA LEU A 7 17.908 2.903 -5.614 1.00 0.00 C ATOM 77 C LEU A 7 16.695 3.241 -4.741 1.00 0.00 C ATOM 78 O LEU A 7 16.809 3.366 -3.536 1.00 0.00 O ATOM 79 CB LEU A 7 18.651 4.192 -5.971 1.00 0.00 C ATOM 80 CG LEU A 7 19.559 4.599 -4.809 1.00 0.00 C ATOM 81 CD1 LEU A 7 20.828 5.255 -5.357 1.00 0.00 C ATOM 82 CD2 LEU A 7 18.821 5.593 -3.909 1.00 0.00 C ATOM 0 H LEU A 7 17.403 2.825 -7.688 1.00 0.00 H new ATOM 0 HA LEU A 7 18.568 2.235 -5.060 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.243 4.044 -6.874 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.937 4.988 -6.184 1.00 0.00 H new ATOM 0 HG LEU A 7 19.827 3.714 -4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.475 5.545 -4.529 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.355 4.549 -5.999 1.00 0.00 H new ATOM 0 HD13 LEU A 7 20.560 6.140 -5.935 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.467 5.883 -3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.552 6.477 -4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 7 17.917 5.127 -3.517 1.00 0.00 H new ATOM 94 N ILE A 8 15.537 3.398 -5.336 1.00 0.00 N ATOM 95 CA ILE A 8 14.320 3.734 -4.537 1.00 0.00 C ATOM 96 C ILE A 8 13.826 2.485 -3.802 1.00 0.00 C ATOM 97 O ILE A 8 13.259 2.572 -2.728 1.00 0.00 O ATOM 98 CB ILE A 8 13.224 4.253 -5.468 1.00 0.00 C ATOM 99 CG1 ILE A 8 13.753 5.464 -6.240 1.00 0.00 C ATOM 100 CG2 ILE A 8 12.001 4.674 -4.647 1.00 0.00 C ATOM 101 CD1 ILE A 8 12.960 5.640 -7.536 1.00 0.00 C ATOM 0 H ILE A 8 15.384 3.308 -6.340 1.00 0.00 H new ATOM 0 HA ILE A 8 14.567 4.505 -3.807 1.00 0.00 H new ATOM 0 HB ILE A 8 12.937 3.464 -6.163 1.00 0.00 H new ATOM 0 HG12 ILE A 8 13.670 6.362 -5.627 1.00 0.00 H new ATOM 0 HG13 ILE A 8 14.811 5.329 -6.466 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.223 5.043 -5.316 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.624 3.816 -4.090 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.285 5.463 -3.950 1.00 0.00 H new ATOM 0 HD11 ILE A 8 13.341 6.504 -8.081 1.00 0.00 H new ATOM 0 HD12 ILE A 8 13.066 4.747 -8.151 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.907 5.795 -7.300 1.00 0.00 H new ATOM 113 N SER A 9 14.031 1.327 -4.375 1.00 0.00 N ATOM 114 CA SER A 9 13.572 0.068 -3.716 1.00 0.00 C ATOM 115 C SER A 9 14.547 -0.313 -2.601 1.00 0.00 C ATOM 116 O SER A 9 14.144 -0.693 -1.516 1.00 0.00 O ATOM 117 CB SER A 9 13.516 -1.055 -4.752 1.00 0.00 C ATOM 118 OG SER A 9 14.840 -1.431 -5.110 1.00 0.00 O ATOM 0 H SER A 9 14.498 1.199 -5.273 1.00 0.00 H new ATOM 0 HA SER A 9 12.580 0.221 -3.290 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.979 -1.913 -4.347 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.968 -0.724 -5.635 1.00 0.00 H new ATOM 0 HG SER A 9 15.345 -0.635 -5.379 1.00 0.00 H new ATOM 124 N THR A 10 15.825 -0.218 -2.862 1.00 0.00 N ATOM 125 CA THR A 10 16.838 -0.575 -1.823 1.00 0.00 C ATOM 126 C THR A 10 16.796 0.449 -0.686 1.00 0.00 C ATOM 127 O THR A 10 17.071 0.135 0.457 1.00 0.00 O ATOM 128 CB THR A 10 18.235 -0.588 -2.459 1.00 0.00 C ATOM 129 OG1 THR A 10 19.199 -0.920 -1.469 1.00 0.00 O ATOM 130 CG2 THR A 10 18.559 0.789 -3.046 1.00 0.00 C ATOM 0 H THR A 10 16.212 0.093 -3.753 1.00 0.00 H new ATOM 0 HA THR A 10 16.613 -1.563 -1.420 1.00 0.00 H new ATOM 0 HB THR A 10 18.257 -1.328 -3.259 1.00 0.00 H new ATOM 0 HG1 THR A 10 20.092 -0.931 -1.873 1.00 0.00 H new ATOM 0 HG21 THR A 10 19.552 0.769 -3.495 1.00 0.00 H new ATOM 0 HG22 THR A 10 17.822 1.042 -3.808 1.00 0.00 H new ATOM 0 HG23 THR A 10 18.534 1.537 -2.254 1.00 0.00 H new ATOM 138 N ALA A 11 16.464 1.675 -0.997 1.00 0.00 N ATOM 139 CA ALA A 11 16.410 2.737 0.052 1.00 0.00 C ATOM 140 C ALA A 11 15.250 2.471 1.015 1.00 0.00 C ATOM 141 O ALA A 11 15.405 2.556 2.217 1.00 0.00 O ATOM 142 CB ALA A 11 16.211 4.099 -0.615 1.00 0.00 C ATOM 0 H ALA A 11 16.227 1.988 -1.938 1.00 0.00 H new ATOM 0 HA ALA A 11 17.345 2.731 0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.171 4.876 0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.042 4.298 -1.292 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.278 4.096 -1.178 1.00 0.00 H new ATOM 148 N VAL A 12 14.090 2.163 0.496 1.00 0.00 N ATOM 149 CA VAL A 12 12.913 1.904 1.380 1.00 0.00 C ATOM 150 C VAL A 12 13.195 0.701 2.289 1.00 0.00 C ATOM 151 O VAL A 12 13.247 0.827 3.498 1.00 0.00 O ATOM 152 CB VAL A 12 11.680 1.615 0.516 1.00 0.00 C ATOM 153 CG1 VAL A 12 10.448 1.452 1.412 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.450 2.778 -0.454 1.00 0.00 C ATOM 0 H VAL A 12 13.906 2.079 -0.504 1.00 0.00 H new ATOM 0 HA VAL A 12 12.729 2.783 1.998 1.00 0.00 H new ATOM 0 HB VAL A 12 11.844 0.696 -0.047 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.574 1.247 0.794 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.607 0.624 2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.285 2.370 1.978 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.573 2.572 -1.068 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.290 3.696 0.111 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.323 2.894 -1.096 1.00 0.00 H new ATOM 164 N GLN A 13 13.363 -0.462 1.714 1.00 0.00 N ATOM 165 CA GLN A 13 13.629 -1.682 2.536 1.00 0.00 C ATOM 166 C GLN A 13 14.919 -1.515 3.350 1.00 0.00 C ATOM 167 O GLN A 13 15.125 -2.202 4.332 1.00 0.00 O ATOM 168 CB GLN A 13 13.765 -2.894 1.612 1.00 0.00 C ATOM 169 CG GLN A 13 12.392 -3.255 1.036 1.00 0.00 C ATOM 170 CD GLN A 13 12.273 -4.774 0.902 1.00 0.00 C ATOM 171 OE1 GLN A 13 13.134 -5.415 0.332 1.00 0.00 O ATOM 172 NE2 GLN A 13 11.236 -5.382 1.409 1.00 0.00 N ATOM 0 H GLN A 13 13.327 -0.620 0.707 1.00 0.00 H new ATOM 0 HA GLN A 13 12.798 -1.829 3.225 1.00 0.00 H new ATOM 0 HB2 GLN A 13 14.463 -2.672 0.805 1.00 0.00 H new ATOM 0 HB3 GLN A 13 14.174 -3.741 2.163 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.603 -2.874 1.685 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.260 -2.783 0.063 1.00 0.00 H new ATOM 0 HE21 GLN A 13 10.513 -4.844 1.887 1.00 0.00 H new ATOM 0 HE22 GLN A 13 11.148 -6.395 1.327 1.00 0.00 H new ATOM 181 N GLY A 14 15.789 -0.620 2.949 1.00 0.00 N ATOM 182 CA GLY A 14 17.067 -0.427 3.701 1.00 0.00 C ATOM 183 C GLY A 14 16.812 0.390 4.972 1.00 0.00 C ATOM 184 O GLY A 14 17.487 0.218 5.970 1.00 0.00 O ATOM 0 H GLY A 14 15.669 -0.016 2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 14 17.494 -1.395 3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 14 17.795 0.084 3.071 1.00 0.00 H new ATOM 188 N ILE A 15 15.849 1.277 4.944 1.00 0.00 N ATOM 189 CA ILE A 15 15.555 2.107 6.150 1.00 0.00 C ATOM 190 C ILE A 15 14.834 1.253 7.197 1.00 0.00 C ATOM 191 O ILE A 15 14.985 1.464 8.385 1.00 0.00 O ATOM 192 CB ILE A 15 14.671 3.293 5.754 1.00 0.00 C ATOM 193 CG1 ILE A 15 15.366 4.104 4.655 1.00 0.00 C ATOM 194 CG2 ILE A 15 14.435 4.193 6.973 1.00 0.00 C ATOM 195 CD1 ILE A 15 14.322 4.621 3.664 1.00 0.00 C ATOM 0 H ILE A 15 15.254 1.462 4.137 1.00 0.00 H new ATOM 0 HA ILE A 15 16.489 2.479 6.570 1.00 0.00 H new ATOM 0 HB ILE A 15 13.715 2.920 5.387 1.00 0.00 H new ATOM 0 HG12 ILE A 15 15.911 4.940 5.094 1.00 0.00 H new ATOM 0 HG13 ILE A 15 16.098 3.483 4.138 1.00 0.00 H new ATOM 0 HG21 ILE A 15 13.806 5.036 6.687 1.00 0.00 H new ATOM 0 HG22 ILE A 15 13.940 3.621 7.758 1.00 0.00 H new ATOM 0 HG23 ILE A 15 15.391 4.563 7.342 1.00 0.00 H new ATOM 0 HD11 ILE A 15 14.817 5.198 2.882 1.00 0.00 H new ATOM 0 HD12 ILE A 15 13.797 3.778 3.215 1.00 0.00 H new ATOM 0 HD13 ILE A 15 13.607 5.257 4.187 1.00 0.00 H new ATOM 207 N LEU A 16 14.054 0.295 6.767 1.00 0.00 N ATOM 208 CA LEU A 16 13.322 -0.571 7.738 1.00 0.00 C ATOM 209 C LEU A 16 14.251 -1.690 8.224 1.00 0.00 C ATOM 210 O LEU A 16 14.127 -2.171 9.334 1.00 0.00 O ATOM 211 CB LEU A 16 12.086 -1.176 7.052 1.00 0.00 C ATOM 212 CG LEU A 16 10.834 -0.885 7.884 1.00 0.00 C ATOM 213 CD1 LEU A 16 9.630 -0.721 6.956 1.00 0.00 C ATOM 214 CD2 LEU A 16 10.581 -2.048 8.846 1.00 0.00 C ATOM 0 H LEU A 16 13.892 0.075 5.784 1.00 0.00 H new ATOM 0 HA LEU A 16 13.001 0.024 8.593 1.00 0.00 H new ATOM 0 HB2 LEU A 16 11.974 -0.758 6.051 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.214 -2.252 6.936 1.00 0.00 H new ATOM 0 HG LEU A 16 10.981 0.033 8.452 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.739 -0.514 7.549 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.810 0.107 6.270 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.482 -1.639 6.387 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.690 -1.842 9.439 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.434 -2.966 8.277 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.439 -2.165 9.508 1.00 0.00 H new ATOM 226 N PHE A 17 15.179 -2.102 7.397 1.00 0.00 N ATOM 227 CA PHE A 17 16.121 -3.189 7.798 1.00 0.00 C ATOM 228 C PHE A 17 17.243 -2.612 8.671 1.00 0.00 C ATOM 229 O PHE A 17 17.858 -3.322 9.445 1.00 0.00 O ATOM 230 CB PHE A 17 16.725 -3.824 6.541 1.00 0.00 C ATOM 231 CG PHE A 17 15.950 -5.071 6.179 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.799 -6.098 7.118 1.00 0.00 C ATOM 233 CD2 PHE A 17 15.381 -5.197 4.907 1.00 0.00 C ATOM 234 CE1 PHE A 17 15.078 -7.252 6.784 1.00 0.00 C ATOM 235 CE2 PHE A 17 14.661 -6.351 4.572 1.00 0.00 C ATOM 236 CZ PHE A 17 14.510 -7.378 5.512 1.00 0.00 C ATOM 0 H PHE A 17 15.324 -1.730 6.458 1.00 0.00 H new ATOM 0 HA PHE A 17 15.579 -3.944 8.367 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.698 -3.114 5.714 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.772 -4.072 6.714 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.238 -6.001 8.100 1.00 0.00 H new ATOM 0 HD2 PHE A 17 15.497 -4.404 4.183 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.961 -8.044 7.509 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.223 -6.449 3.590 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.955 -8.268 5.255 1.00 0.00 H new ATOM 246 N ALA A 18 17.516 -1.335 8.552 1.00 0.00 N ATOM 247 CA ALA A 18 18.602 -0.717 9.371 1.00 0.00 C ATOM 248 C ALA A 18 18.034 -0.234 10.708 1.00 0.00 C ATOM 249 O ALA A 18 18.619 -0.452 11.752 1.00 0.00 O ATOM 250 CB ALA A 18 19.196 0.470 8.612 1.00 0.00 C ATOM 0 H ALA A 18 17.032 -0.695 7.922 1.00 0.00 H new ATOM 0 HA ALA A 18 19.378 -1.459 9.558 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.989 0.923 9.208 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.607 0.126 7.663 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.417 1.208 8.424 1.00 0.00 H new ATOM 256 N LEU A 19 16.902 0.425 10.683 1.00 0.00 N ATOM 257 CA LEU A 19 16.294 0.930 11.952 1.00 0.00 C ATOM 258 C LEU A 19 15.959 -0.251 12.867 1.00 0.00 C ATOM 259 O LEU A 19 16.077 -0.161 14.075 1.00 0.00 O ATOM 260 CB LEU A 19 15.013 1.720 11.630 1.00 0.00 C ATOM 261 CG LEU A 19 15.011 3.068 12.367 1.00 0.00 C ATOM 262 CD1 LEU A 19 15.073 2.838 13.880 1.00 0.00 C ATOM 263 CD2 LEU A 19 16.220 3.901 11.927 1.00 0.00 C ATOM 0 H LEU A 19 16.372 0.635 9.837 1.00 0.00 H new ATOM 0 HA LEU A 19 17.003 1.585 12.458 1.00 0.00 H new ATOM 0 HB2 LEU A 19 14.942 1.887 10.555 1.00 0.00 H new ATOM 0 HB3 LEU A 19 14.138 1.139 11.921 1.00 0.00 H new ATOM 0 HG LEU A 19 14.093 3.603 12.123 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.071 3.799 14.394 1.00 0.00 H new ATOM 0 HD12 LEU A 19 14.207 2.256 14.195 1.00 0.00 H new ATOM 0 HD13 LEU A 19 15.985 2.295 14.128 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.214 4.856 12.452 1.00 0.00 H new ATOM 0 HD22 LEU A 19 17.138 3.363 12.163 1.00 0.00 H new ATOM 0 HD23 LEU A 19 16.169 4.078 10.853 1.00 0.00 H new ATOM 275 N LEU A 20 15.542 -1.355 12.300 1.00 0.00 N ATOM 276 CA LEU A 20 15.197 -2.546 13.132 1.00 0.00 C ATOM 277 C LEU A 20 16.444 -3.024 13.883 1.00 0.00 C ATOM 278 O LEU A 20 16.422 -3.201 15.086 1.00 0.00 O ATOM 279 CB LEU A 20 14.679 -3.669 12.227 1.00 0.00 C ATOM 280 CG LEU A 20 13.149 -3.682 12.248 1.00 0.00 C ATOM 281 CD1 LEU A 20 12.629 -4.585 11.127 1.00 0.00 C ATOM 282 CD2 LEU A 20 12.662 -4.216 13.598 1.00 0.00 C ATOM 0 H LEU A 20 15.426 -1.482 11.295 1.00 0.00 H new ATOM 0 HA LEU A 20 14.424 -2.276 13.851 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.037 -3.523 11.208 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.065 -4.630 12.566 1.00 0.00 H new ATOM 0 HG LEU A 20 12.776 -2.668 12.100 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.539 -4.594 11.143 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.975 -4.207 10.165 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.002 -5.599 11.274 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.572 -4.226 13.614 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.036 -5.229 13.745 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.031 -3.574 14.398 1.00 0.00 H new ATOM 294 N GLY A 21 17.527 -3.232 13.178 1.00 0.00 N ATOM 295 CA GLY A 21 18.780 -3.698 13.843 1.00 0.00 C ATOM 296 C GLY A 21 19.134 -5.100 13.344 1.00 0.00 C ATOM 297 O GLY A 21 20.274 -5.386 13.031 1.00 0.00 O ATOM 0 H GLY A 21 17.597 -3.099 12.169 1.00 0.00 H new ATOM 0 HA2 GLY A 21 19.596 -3.008 13.629 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.647 -3.709 14.925 1.00 0.00 H new ATOM 301 N ALA A 22 18.163 -5.974 13.271 1.00 0.00 N ATOM 302 CA ALA A 22 18.433 -7.362 12.793 1.00 0.00 C ATOM 303 C ALA A 22 18.387 -7.394 11.264 1.00 0.00 C ATOM 304 O ALA A 22 17.377 -7.729 10.676 1.00 0.00 O ATOM 305 CB ALA A 22 17.372 -8.310 13.357 1.00 0.00 C ATOM 0 H ALA A 22 17.193 -5.785 13.523 1.00 0.00 H new ATOM 0 HA ALA A 22 19.420 -7.678 13.132 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.568 -9.324 13.009 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.406 -8.288 14.446 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.385 -7.994 13.018 1.00 0.00 H new HETATM 311 N NH2 A 23 19.449 -7.053 10.588 1.00 0.00 N TER 314 NH2 A 23