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 93:sc= 0.577 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.235 X(o=-0.24,f=-0.25) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 16.022 0.487 -16.353 1.00 0.00 C HETATM 2 O ACE A 1 16.142 1.540 -16.948 1.00 0.00 O HETATM 3 CH3 ACE A 1 16.292 -0.849 -17.051 1.00 0.00 C HETATM 0 H1 ACE A 1 17.096 -1.373 -16.535 1.00 0.00 H new HETATM 0 H2 ACE A 1 15.389 -1.459 -17.031 1.00 0.00 H new HETATM 0 H3 ACE A 1 16.583 -0.667 -18.085 1.00 0.00 H new ATOM 7 N GLY A 2 15.658 0.445 -15.096 1.00 0.00 N ATOM 8 CA GLY A 2 15.378 1.708 -14.352 1.00 0.00 C ATOM 9 C GLY A 2 16.374 1.858 -13.201 1.00 0.00 C ATOM 10 O GLY A 2 16.166 1.339 -12.120 1.00 0.00 O ATOM 0 H GLY A 2 15.543 -0.411 -14.553 1.00 0.00 H new ATOM 0 HA2 GLY A 2 15.453 2.562 -15.025 1.00 0.00 H new ATOM 0 HA3 GLY A 2 14.359 1.696 -13.965 1.00 0.00 H new ATOM 14 N VAL A 3 17.453 2.564 -13.426 1.00 0.00 N ATOM 15 CA VAL A 3 18.468 2.754 -12.349 1.00 0.00 C ATOM 16 C VAL A 3 17.910 3.701 -11.285 1.00 0.00 C ATOM 17 O VAL A 3 18.228 3.593 -10.117 1.00 0.00 O ATOM 18 CB VAL A 3 19.742 3.351 -12.950 1.00 0.00 C ATOM 19 CG1 VAL A 3 20.830 3.436 -11.878 1.00 0.00 C ATOM 20 CG2 VAL A 3 20.230 2.462 -14.097 1.00 0.00 C ATOM 0 H VAL A 3 17.674 3.018 -14.312 1.00 0.00 H new ATOM 0 HA VAL A 3 18.700 1.792 -11.892 1.00 0.00 H new ATOM 0 HB VAL A 3 19.526 4.351 -13.326 1.00 0.00 H new ATOM 0 HG11 VAL A 3 21.735 3.862 -12.311 1.00 0.00 H new ATOM 0 HG12 VAL A 3 20.486 4.069 -11.060 1.00 0.00 H new ATOM 0 HG13 VAL A 3 21.045 2.437 -11.498 1.00 0.00 H new ATOM 0 HG21 VAL A 3 21.138 2.887 -14.526 1.00 0.00 H new ATOM 0 HG22 VAL A 3 20.441 1.462 -13.718 1.00 0.00 H new ATOM 0 HG23 VAL A 3 19.459 2.403 -14.865 1.00 0.00 H new ATOM 30 N SER A 4 17.079 4.630 -11.686 1.00 0.00 N ATOM 31 CA SER A 4 16.494 5.593 -10.706 1.00 0.00 C ATOM 32 C SER A 4 15.588 4.844 -9.727 1.00 0.00 C ATOM 33 O SER A 4 15.652 5.046 -8.529 1.00 0.00 O ATOM 34 CB SER A 4 15.675 6.644 -11.457 1.00 0.00 C ATOM 35 OG SER A 4 15.774 7.888 -10.778 1.00 0.00 O ATOM 0 H SER A 4 16.780 4.763 -12.652 1.00 0.00 H new ATOM 0 HA SER A 4 17.297 6.081 -10.153 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.040 6.744 -12.479 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.632 6.333 -11.520 1.00 0.00 H new ATOM 0 HG SER A 4 15.252 8.565 -11.257 1.00 0.00 H new ATOM 41 N GLU A 5 14.740 3.982 -10.231 1.00 0.00 N ATOM 42 CA GLU A 5 13.820 3.216 -9.343 1.00 0.00 C ATOM 43 C GLU A 5 14.613 2.211 -8.497 1.00 0.00 C ATOM 44 O GLU A 5 14.163 1.784 -7.449 1.00 0.00 O ATOM 45 CB GLU A 5 12.800 2.469 -10.204 1.00 0.00 C ATOM 46 CG GLU A 5 13.531 1.586 -11.217 1.00 0.00 C ATOM 47 CD GLU A 5 12.579 0.504 -11.731 1.00 0.00 C ATOM 48 OE1 GLU A 5 11.820 0.796 -12.641 1.00 0.00 O ATOM 49 OE2 GLU A 5 12.624 -0.596 -11.207 1.00 0.00 O ATOM 0 H GLU A 5 14.647 3.777 -11.226 1.00 0.00 H new ATOM 0 HA GLU A 5 13.306 3.908 -8.675 1.00 0.00 H new ATOM 0 HB2 GLU A 5 12.155 1.858 -9.573 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.157 3.180 -10.723 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.894 2.191 -12.048 1.00 0.00 H new ATOM 0 HG3 GLU A 5 14.404 1.127 -10.752 1.00 0.00 H new ATOM 56 N LEU A 6 15.783 1.825 -8.944 1.00 0.00 N ATOM 57 CA LEU A 6 16.600 0.840 -8.173 1.00 0.00 C ATOM 58 C LEU A 6 17.244 1.522 -6.961 1.00 0.00 C ATOM 59 O LEU A 6 17.362 0.933 -5.902 1.00 0.00 O ATOM 60 CB LEU A 6 17.697 0.275 -9.076 1.00 0.00 C ATOM 61 CG LEU A 6 17.078 -0.674 -10.103 1.00 0.00 C ATOM 62 CD1 LEU A 6 18.065 -0.903 -11.248 1.00 0.00 C ATOM 63 CD2 LEU A 6 16.759 -2.011 -9.432 1.00 0.00 C ATOM 0 H LEU A 6 16.207 2.151 -9.812 1.00 0.00 H new ATOM 0 HA LEU A 6 15.952 0.035 -7.827 1.00 0.00 H new ATOM 0 HB2 LEU A 6 18.218 1.087 -9.584 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.438 -0.254 -8.477 1.00 0.00 H new ATOM 0 HG LEU A 6 16.161 -0.235 -10.497 1.00 0.00 H new ATOM 0 HD11 LEU A 6 17.623 -1.580 -11.980 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.294 0.049 -11.726 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.982 -1.342 -10.855 1.00 0.00 H new ATOM 0 HD21 LEU A 6 16.318 -2.689 -10.163 1.00 0.00 H new ATOM 0 HD22 LEU A 6 17.677 -2.449 -9.039 1.00 0.00 H new ATOM 0 HD23 LEU A 6 16.055 -1.850 -8.615 1.00 0.00 H new ATOM 75 N LEU A 7 17.672 2.750 -7.111 1.00 0.00 N ATOM 76 CA LEU A 7 18.322 3.467 -5.973 1.00 0.00 C ATOM 77 C LEU A 7 17.265 3.897 -4.950 1.00 0.00 C ATOM 78 O LEU A 7 17.451 3.745 -3.758 1.00 0.00 O ATOM 79 CB LEU A 7 19.056 4.703 -6.504 1.00 0.00 C ATOM 80 CG LEU A 7 20.536 4.370 -6.711 1.00 0.00 C ATOM 81 CD1 LEU A 7 20.696 3.510 -7.967 1.00 0.00 C ATOM 82 CD2 LEU A 7 21.331 5.666 -6.878 1.00 0.00 C ATOM 0 H LEU A 7 17.599 3.288 -7.975 1.00 0.00 H new ATOM 0 HA LEU A 7 19.033 2.798 -5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.611 5.027 -7.444 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.953 5.530 -5.801 1.00 0.00 H new ATOM 0 HG LEU A 7 20.909 3.822 -5.846 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.750 3.273 -8.114 1.00 0.00 H new ATOM 0 HD12 LEU A 7 20.129 2.586 -7.850 1.00 0.00 H new ATOM 0 HD13 LEU A 7 20.323 4.057 -8.833 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.385 5.430 -7.025 1.00 0.00 H new ATOM 0 HD22 LEU A 7 20.957 6.213 -7.743 1.00 0.00 H new ATOM 0 HD23 LEU A 7 21.218 6.280 -5.984 1.00 0.00 H new ATOM 94 N ILE A 8 16.163 4.439 -5.406 1.00 0.00 N ATOM 95 CA ILE A 8 15.099 4.883 -4.455 1.00 0.00 C ATOM 96 C ILE A 8 14.545 3.672 -3.695 1.00 0.00 C ATOM 97 O ILE A 8 14.060 3.799 -2.586 1.00 0.00 O ATOM 98 CB ILE A 8 13.968 5.567 -5.228 1.00 0.00 C ATOM 99 CG1 ILE A 8 13.421 4.616 -6.297 1.00 0.00 C ATOM 100 CG2 ILE A 8 14.505 6.833 -5.900 1.00 0.00 C ATOM 101 CD1 ILE A 8 12.182 3.898 -5.756 1.00 0.00 C ATOM 0 H ILE A 8 15.955 4.593 -6.393 1.00 0.00 H new ATOM 0 HA ILE A 8 15.527 5.589 -3.743 1.00 0.00 H new ATOM 0 HB ILE A 8 13.167 5.830 -4.537 1.00 0.00 H new ATOM 0 HG12 ILE A 8 13.167 5.173 -7.199 1.00 0.00 H new ATOM 0 HG13 ILE A 8 14.183 3.888 -6.576 1.00 0.00 H new ATOM 0 HG21 ILE A 8 13.701 7.321 -6.451 1.00 0.00 H new ATOM 0 HG22 ILE A 8 14.890 7.513 -5.140 1.00 0.00 H new ATOM 0 HG23 ILE A 8 15.307 6.567 -6.588 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.793 3.221 -6.517 1.00 0.00 H new ATOM 0 HD12 ILE A 8 12.451 3.328 -4.867 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.419 4.633 -5.499 1.00 0.00 H new ATOM 113 N SER A 9 14.610 2.504 -4.283 1.00 0.00 N ATOM 114 CA SER A 9 14.086 1.284 -3.600 1.00 0.00 C ATOM 115 C SER A 9 15.027 0.882 -2.460 1.00 0.00 C ATOM 116 O SER A 9 14.592 0.585 -1.364 1.00 0.00 O ATOM 117 CB SER A 9 13.988 0.137 -4.606 1.00 0.00 C ATOM 118 OG SER A 9 12.801 0.288 -5.374 1.00 0.00 O ATOM 0 H SER A 9 15.005 2.343 -5.210 1.00 0.00 H new ATOM 0 HA SER A 9 13.098 1.498 -3.193 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.860 0.135 -5.260 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.979 -0.820 -4.084 1.00 0.00 H new ATOM 0 HG SER A 9 13.003 0.783 -6.195 1.00 0.00 H new ATOM 124 N THR A 10 16.312 0.867 -2.715 1.00 0.00 N ATOM 125 CA THR A 10 17.287 0.481 -1.650 1.00 0.00 C ATOM 126 C THR A 10 17.275 1.525 -0.528 1.00 0.00 C ATOM 127 O THR A 10 17.582 1.226 0.611 1.00 0.00 O ATOM 128 CB THR A 10 18.692 0.385 -2.256 1.00 0.00 C ATOM 129 OG1 THR A 10 19.621 0.034 -1.242 1.00 0.00 O ATOM 130 CG2 THR A 10 19.093 1.723 -2.879 1.00 0.00 C ATOM 0 H THR A 10 16.728 1.106 -3.615 1.00 0.00 H new ATOM 0 HA THR A 10 17.004 -0.487 -1.235 1.00 0.00 H new ATOM 0 HB THR A 10 18.692 -0.379 -3.033 1.00 0.00 H new ATOM 0 HG1 THR A 10 20.519 -0.029 -1.629 1.00 0.00 H new ATOM 0 HG21 THR A 10 20.093 1.641 -3.306 1.00 0.00 H new ATOM 0 HG22 THR A 10 18.384 1.986 -3.664 1.00 0.00 H new ATOM 0 HG23 THR A 10 19.088 2.497 -2.112 1.00 0.00 H new ATOM 138 N ALA A 11 16.933 2.745 -0.847 1.00 0.00 N ATOM 139 CA ALA A 11 16.907 3.821 0.190 1.00 0.00 C ATOM 140 C ALA A 11 15.830 3.517 1.235 1.00 0.00 C ATOM 141 O ALA A 11 16.106 3.440 2.417 1.00 0.00 O ATOM 142 CB ALA A 11 16.598 5.162 -0.477 1.00 0.00 C ATOM 0 H ALA A 11 16.669 3.045 -1.785 1.00 0.00 H new ATOM 0 HA ALA A 11 17.880 3.867 0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.579 5.948 0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.368 5.387 -1.215 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.627 5.108 -0.970 1.00 0.00 H new ATOM 148 N VAL A 12 14.602 3.358 0.809 1.00 0.00 N ATOM 149 CA VAL A 12 13.498 3.072 1.773 1.00 0.00 C ATOM 150 C VAL A 12 13.766 1.749 2.496 1.00 0.00 C ATOM 151 O VAL A 12 13.760 1.687 3.711 1.00 0.00 O ATOM 152 CB VAL A 12 12.171 2.985 1.017 1.00 0.00 C ATOM 153 CG1 VAL A 12 11.021 2.839 2.016 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.972 4.260 0.195 1.00 0.00 C ATOM 0 H VAL A 12 14.317 3.414 -0.169 1.00 0.00 H new ATOM 0 HA VAL A 12 13.446 3.875 2.508 1.00 0.00 H new ATOM 0 HB VAL A 12 12.186 2.120 0.354 1.00 0.00 H new ATOM 0 HG11 VAL A 12 10.076 2.777 1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.163 1.932 2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 12 11.004 3.703 2.680 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.027 4.201 -0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.956 5.123 0.860 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.791 4.365 -0.517 1.00 0.00 H new ATOM 164 N GLN A 13 13.997 0.692 1.760 1.00 0.00 N ATOM 165 CA GLN A 13 14.264 -0.630 2.401 1.00 0.00 C ATOM 166 C GLN A 13 15.519 -0.547 3.279 1.00 0.00 C ATOM 167 O GLN A 13 15.724 -1.370 4.150 1.00 0.00 O ATOM 168 CB GLN A 13 14.469 -1.692 1.317 1.00 0.00 C ATOM 169 CG GLN A 13 13.135 -1.984 0.629 1.00 0.00 C ATOM 170 CD GLN A 13 12.219 -2.742 1.591 1.00 0.00 C ATOM 171 OE1 GLN A 13 11.275 -2.187 2.115 1.00 0.00 O ATOM 172 NE2 GLN A 13 12.461 -3.999 1.848 1.00 0.00 N ATOM 0 H GLN A 13 14.012 0.688 0.740 1.00 0.00 H new ATOM 0 HA GLN A 13 13.411 -0.901 3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 13 15.199 -1.344 0.586 1.00 0.00 H new ATOM 0 HB3 GLN A 13 14.870 -2.604 1.758 1.00 0.00 H new ATOM 0 HG2 GLN A 13 12.662 -1.052 0.319 1.00 0.00 H new ATOM 0 HG3 GLN A 13 13.300 -2.573 -0.273 1.00 0.00 H new ATOM 0 HE21 GLN A 13 13.254 -4.466 1.408 1.00 0.00 H new ATOM 0 HE22 GLN A 13 11.857 -4.514 2.489 1.00 0.00 H new ATOM 181 N GLY A 14 16.362 0.434 3.055 1.00 0.00 N ATOM 182 CA GLY A 14 17.603 0.564 3.877 1.00 0.00 C ATOM 183 C GLY A 14 17.246 1.065 5.276 1.00 0.00 C ATOM 184 O GLY A 14 17.786 0.607 6.264 1.00 0.00 O ATOM 0 H GLY A 14 16.242 1.149 2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.109 -0.399 3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.296 1.256 3.399 1.00 0.00 H new ATOM 188 N ILE A 15 16.341 2.007 5.365 1.00 0.00 N ATOM 189 CA ILE A 15 15.943 2.547 6.698 1.00 0.00 C ATOM 190 C ILE A 15 15.227 1.457 7.497 1.00 0.00 C ATOM 191 O ILE A 15 15.566 1.188 8.634 1.00 0.00 O ATOM 192 CB ILE A 15 15.005 3.744 6.506 1.00 0.00 C ATOM 193 CG1 ILE A 15 15.666 4.787 5.587 1.00 0.00 C ATOM 194 CG2 ILE A 15 14.695 4.379 7.865 1.00 0.00 C ATOM 195 CD1 ILE A 15 16.988 5.273 6.194 1.00 0.00 C ATOM 0 H ILE A 15 15.860 2.426 4.569 1.00 0.00 H new ATOM 0 HA ILE A 15 16.832 2.868 7.240 1.00 0.00 H new ATOM 0 HB ILE A 15 14.078 3.400 6.047 1.00 0.00 H new ATOM 0 HG12 ILE A 15 15.848 4.352 4.604 1.00 0.00 H new ATOM 0 HG13 ILE A 15 14.993 5.632 5.442 1.00 0.00 H new ATOM 0 HG21 ILE A 15 14.028 5.230 7.725 1.00 0.00 H new ATOM 0 HG22 ILE A 15 14.214 3.643 8.509 1.00 0.00 H new ATOM 0 HG23 ILE A 15 15.622 4.717 8.329 1.00 0.00 H new ATOM 0 HD11 ILE A 15 17.443 6.010 5.532 1.00 0.00 H new ATOM 0 HD12 ILE A 15 16.797 5.727 7.166 1.00 0.00 H new ATOM 0 HD13 ILE A 15 17.665 4.428 6.316 1.00 0.00 H new ATOM 207 N LEU A 16 14.242 0.828 6.908 1.00 0.00 N ATOM 208 CA LEU A 16 13.499 -0.249 7.625 1.00 0.00 C ATOM 209 C LEU A 16 14.454 -1.401 7.957 1.00 0.00 C ATOM 210 O LEU A 16 14.261 -2.116 8.920 1.00 0.00 O ATOM 211 CB LEU A 16 12.367 -0.766 6.732 1.00 0.00 C ATOM 212 CG LEU A 16 11.086 0.015 7.025 1.00 0.00 C ATOM 213 CD1 LEU A 16 11.014 1.240 6.110 1.00 0.00 C ATOM 214 CD2 LEU A 16 9.873 -0.882 6.768 1.00 0.00 C ATOM 0 H LEU A 16 13.920 1.015 5.958 1.00 0.00 H new ATOM 0 HA LEU A 16 13.082 0.152 8.549 1.00 0.00 H new ATOM 0 HB2 LEU A 16 12.639 -0.657 5.682 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.206 -1.829 6.911 1.00 0.00 H new ATOM 0 HG LEU A 16 11.088 0.338 8.066 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.101 1.797 6.319 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.878 1.880 6.290 1.00 0.00 H new ATOM 0 HD13 LEU A 16 11.012 0.917 5.069 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.959 -0.326 6.977 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.872 -1.204 5.727 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.923 -1.756 7.418 1.00 0.00 H new ATOM 226 N PHE A 17 15.479 -1.582 7.162 1.00 0.00 N ATOM 227 CA PHE A 17 16.450 -2.687 7.423 1.00 0.00 C ATOM 228 C PHE A 17 17.159 -2.448 8.759 1.00 0.00 C ATOM 229 O PHE A 17 17.397 -3.369 9.517 1.00 0.00 O ATOM 230 CB PHE A 17 17.486 -2.728 6.296 1.00 0.00 C ATOM 231 CG PHE A 17 18.364 -3.945 6.461 1.00 0.00 C ATOM 232 CD1 PHE A 17 17.946 -5.183 5.960 1.00 0.00 C ATOM 233 CD2 PHE A 17 19.598 -3.834 7.113 1.00 0.00 C ATOM 234 CE1 PHE A 17 18.761 -6.311 6.112 1.00 0.00 C ATOM 235 CE2 PHE A 17 20.413 -4.962 7.266 1.00 0.00 C ATOM 236 CZ PHE A 17 19.994 -6.201 6.765 1.00 0.00 C ATOM 0 H PHE A 17 15.685 -1.011 6.342 1.00 0.00 H new ATOM 0 HA PHE A 17 15.915 -3.636 7.465 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.985 -2.757 5.328 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.094 -1.823 6.314 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.995 -5.268 5.456 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.921 -2.878 7.498 1.00 0.00 H new ATOM 0 HE1 PHE A 17 18.438 -7.266 5.725 1.00 0.00 H new ATOM 0 HE2 PHE A 17 21.364 -4.877 7.770 1.00 0.00 H new ATOM 0 HZ PHE A 17 20.622 -7.071 6.883 1.00 0.00 H new ATOM 246 N ALA A 18 17.500 -1.218 9.049 1.00 0.00 N ATOM 247 CA ALA A 18 18.199 -0.911 10.334 1.00 0.00 C ATOM 248 C ALA A 18 17.245 -1.151 11.507 1.00 0.00 C ATOM 249 O ALA A 18 17.649 -1.609 12.559 1.00 0.00 O ATOM 250 CB ALA A 18 18.647 0.551 10.334 1.00 0.00 C ATOM 0 H ALA A 18 17.324 -0.411 8.450 1.00 0.00 H new ATOM 0 HA ALA A 18 19.069 -1.559 10.436 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.157 0.775 11.271 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.328 0.723 9.500 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.776 1.198 10.231 1.00 0.00 H new ATOM 256 N LEU A 19 15.986 -0.841 11.333 1.00 0.00 N ATOM 257 CA LEU A 19 14.997 -1.044 12.434 1.00 0.00 C ATOM 258 C LEU A 19 14.910 -2.535 12.777 1.00 0.00 C ATOM 259 O LEU A 19 15.234 -2.948 13.874 1.00 0.00 O ATOM 260 CB LEU A 19 13.621 -0.532 11.980 1.00 0.00 C ATOM 261 CG LEU A 19 13.195 0.655 12.849 1.00 0.00 C ATOM 262 CD1 LEU A 19 12.165 1.498 12.094 1.00 0.00 C ATOM 263 CD2 LEU A 19 12.575 0.135 14.147 1.00 0.00 C ATOM 0 H LEU A 19 15.599 -0.454 10.472 1.00 0.00 H new ATOM 0 HA LEU A 19 15.314 -0.493 13.319 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.662 -0.231 10.933 1.00 0.00 H new ATOM 0 HB3 LEU A 19 12.883 -1.331 12.053 1.00 0.00 H new ATOM 0 HG LEU A 19 14.066 1.269 13.080 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.862 2.343 12.713 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.605 1.866 11.167 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.293 0.886 11.863 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.271 0.978 14.768 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.704 -0.478 13.914 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.308 -0.466 14.685 1.00 0.00 H new ATOM 275 N LEU A 20 14.456 -3.342 11.849 1.00 0.00 N ATOM 276 CA LEU A 20 14.323 -4.807 12.114 1.00 0.00 C ATOM 277 C LEU A 20 15.618 -5.548 11.751 1.00 0.00 C ATOM 278 O LEU A 20 15.602 -6.740 11.508 1.00 0.00 O ATOM 279 CB LEU A 20 13.178 -5.363 11.266 1.00 0.00 C ATOM 280 CG LEU A 20 11.846 -4.829 11.794 1.00 0.00 C ATOM 281 CD1 LEU A 20 10.819 -4.811 10.661 1.00 0.00 C ATOM 282 CD2 LEU A 20 11.344 -5.734 12.921 1.00 0.00 C ATOM 0 H LEU A 20 14.171 -3.046 10.915 1.00 0.00 H new ATOM 0 HA LEU A 20 14.122 -4.954 13.175 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.310 -5.074 10.223 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.183 -6.453 11.298 1.00 0.00 H new ATOM 0 HG LEU A 20 11.986 -3.817 12.175 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.869 -4.430 11.037 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.175 -4.167 9.857 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.679 -5.823 10.280 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.395 -5.354 13.298 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.204 -6.746 12.540 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.075 -5.748 13.729 1.00 0.00 H new ATOM 294 N GLY A 21 16.736 -4.862 11.709 1.00 0.00 N ATOM 295 CA GLY A 21 18.023 -5.537 11.359 1.00 0.00 C ATOM 296 C GLY A 21 18.326 -6.638 12.380 1.00 0.00 C ATOM 297 O GLY A 21 18.969 -7.623 12.067 1.00 0.00 O ATOM 0 H GLY A 21 16.811 -3.863 11.902 1.00 0.00 H new ATOM 0 HA2 GLY A 21 17.960 -5.964 10.358 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.834 -4.809 11.344 1.00 0.00 H new ATOM 301 N ALA A 22 17.869 -6.476 13.596 1.00 0.00 N ATOM 302 CA ALA A 22 18.127 -7.508 14.643 1.00 0.00 C ATOM 303 C ALA A 22 17.183 -8.695 14.436 1.00 0.00 C ATOM 304 O ALA A 22 15.977 -8.551 14.496 1.00 0.00 O ATOM 305 CB ALA A 22 17.888 -6.902 16.027 1.00 0.00 C ATOM 0 H ALA A 22 17.327 -5.671 13.909 1.00 0.00 H new ATOM 0 HA ALA A 22 19.160 -7.849 14.569 1.00 0.00 H new ATOM 0 HB1 ALA A 22 18.076 -7.656 16.792 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.561 -6.058 16.176 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.856 -6.560 16.101 1.00 0.00 H new HETATM 311 N NH2 A 23 17.684 -9.875 14.194 1.00 0.00 N TER 314 NH2 A 23