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 Set 1.1: A 9 SER OG : rot -15:sc= 0.342 USER MOD Set 1.2: A 13 GLN : amide:sc= -0.704 K(o=-0.36,f=-1.1!) USER MOD Single : A 4 SER OG : rot 180:sc= -0.26 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 14.853 1.867 -15.974 1.00 0.00 C HETATM 2 O ACE A 1 14.969 0.844 -16.623 1.00 0.00 O HETATM 3 CH3 ACE A 1 14.479 3.189 -16.644 1.00 0.00 C HETATM 0 H1 ACE A 1 13.546 3.561 -16.220 1.00 0.00 H new HETATM 0 H2 ACE A 1 15.271 3.919 -16.476 1.00 0.00 H new HETATM 0 H3 ACE A 1 14.353 3.031 -17.715 1.00 0.00 H new ATOM 7 N GLY A 2 15.041 1.881 -14.679 1.00 0.00 N ATOM 8 CA GLY A 2 15.409 0.628 -13.956 1.00 0.00 C ATOM 9 C GLY A 2 16.456 0.943 -12.887 1.00 0.00 C ATOM 10 O GLY A 2 16.349 0.510 -11.756 1.00 0.00 O ATOM 0 H GLY A 2 14.955 2.709 -14.090 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.524 0.189 -13.495 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.801 -0.108 -14.658 1.00 0.00 H new ATOM 14 N VAL A 3 17.469 1.693 -13.241 1.00 0.00 N ATOM 15 CA VAL A 3 18.532 2.042 -12.252 1.00 0.00 C ATOM 16 C VAL A 3 17.999 3.103 -11.281 1.00 0.00 C ATOM 17 O VAL A 3 18.370 3.138 -10.123 1.00 0.00 O ATOM 18 CB VAL A 3 19.766 2.573 -13.001 1.00 0.00 C ATOM 19 CG1 VAL A 3 19.399 3.827 -13.799 1.00 0.00 C ATOM 20 CG2 VAL A 3 20.873 2.914 -11.998 1.00 0.00 C ATOM 0 H VAL A 3 17.605 2.079 -14.175 1.00 0.00 H new ATOM 0 HA VAL A 3 18.815 1.157 -11.683 1.00 0.00 H new ATOM 0 HB VAL A 3 20.119 1.803 -13.687 1.00 0.00 H new ATOM 0 HG11 VAL A 3 20.280 4.194 -14.325 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.620 3.583 -14.522 1.00 0.00 H new ATOM 0 HG13 VAL A 3 19.035 4.597 -13.119 1.00 0.00 H new ATOM 0 HG21 VAL A 3 21.745 3.290 -12.533 1.00 0.00 H new ATOM 0 HG22 VAL A 3 20.515 3.677 -11.306 1.00 0.00 H new ATOM 0 HG23 VAL A 3 21.147 2.018 -11.440 1.00 0.00 H new ATOM 30 N SER A 4 17.131 3.965 -11.749 1.00 0.00 N ATOM 31 CA SER A 4 16.570 5.027 -10.862 1.00 0.00 C ATOM 32 C SER A 4 15.612 4.394 -9.852 1.00 0.00 C ATOM 33 O SER A 4 15.682 4.660 -8.666 1.00 0.00 O ATOM 34 CB SER A 4 15.815 6.050 -11.711 1.00 0.00 C ATOM 35 OG SER A 4 14.685 5.423 -12.306 1.00 0.00 O ATOM 0 H SER A 4 16.787 3.978 -12.709 1.00 0.00 H new ATOM 0 HA SER A 4 17.381 5.524 -10.329 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.496 6.889 -11.093 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.470 6.454 -12.483 1.00 0.00 H new ATOM 0 HG SER A 4 14.197 6.076 -12.850 1.00 0.00 H new ATOM 41 N GLU A 5 14.718 3.557 -10.315 1.00 0.00 N ATOM 42 CA GLU A 5 13.750 2.899 -9.391 1.00 0.00 C ATOM 43 C GLU A 5 14.506 2.014 -8.396 1.00 0.00 C ATOM 44 O GLU A 5 14.048 1.778 -7.294 1.00 0.00 O ATOM 45 CB GLU A 5 12.779 2.040 -10.203 1.00 0.00 C ATOM 46 CG GLU A 5 13.566 1.059 -11.077 1.00 0.00 C ATOM 47 CD GLU A 5 12.626 -0.035 -11.587 1.00 0.00 C ATOM 48 OE1 GLU A 5 11.678 0.299 -12.278 1.00 0.00 O ATOM 49 OE2 GLU A 5 12.872 -1.190 -11.280 1.00 0.00 O ATOM 0 H GLU A 5 14.618 3.301 -11.297 1.00 0.00 H new ATOM 0 HA GLU A 5 13.195 3.661 -8.844 1.00 0.00 H new ATOM 0 HB2 GLU A 5 12.114 1.494 -9.534 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.151 2.675 -10.827 1.00 0.00 H new ATOM 0 HG2 GLU A 5 14.018 1.586 -11.917 1.00 0.00 H new ATOM 0 HG3 GLU A 5 14.380 0.616 -10.503 1.00 0.00 H new ATOM 56 N LEU A 6 15.657 1.520 -8.779 1.00 0.00 N ATOM 57 CA LEU A 6 16.446 0.646 -7.863 1.00 0.00 C ATOM 58 C LEU A 6 17.158 1.504 -6.811 1.00 0.00 C ATOM 59 O LEU A 6 17.442 1.044 -5.722 1.00 0.00 O ATOM 60 CB LEU A 6 17.482 -0.139 -8.684 1.00 0.00 C ATOM 61 CG LEU A 6 17.306 -1.642 -8.445 1.00 0.00 C ATOM 62 CD1 LEU A 6 18.261 -2.419 -9.353 1.00 0.00 C ATOM 63 CD2 LEU A 6 17.618 -1.966 -6.983 1.00 0.00 C ATOM 0 H LEU A 6 16.084 1.686 -9.690 1.00 0.00 H new ATOM 0 HA LEU A 6 15.778 -0.050 -7.357 1.00 0.00 H new ATOM 0 HB2 LEU A 6 17.365 0.086 -9.744 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.490 0.167 -8.403 1.00 0.00 H new ATOM 0 HG LEU A 6 16.278 -1.927 -8.670 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.136 -3.488 -9.183 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.040 -2.189 -10.395 1.00 0.00 H new ATOM 0 HD13 LEU A 6 19.289 -2.134 -9.129 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.493 -3.035 -6.813 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.646 -1.681 -6.758 1.00 0.00 H new ATOM 0 HD23 LEU A 6 16.938 -1.413 -6.335 1.00 0.00 H new ATOM 75 N LEU A 7 17.451 2.740 -7.131 1.00 0.00 N ATOM 76 CA LEU A 7 18.152 3.628 -6.153 1.00 0.00 C ATOM 77 C LEU A 7 17.179 4.066 -5.054 1.00 0.00 C ATOM 78 O LEU A 7 17.549 4.193 -3.902 1.00 0.00 O ATOM 79 CB LEU A 7 18.686 4.864 -6.882 1.00 0.00 C ATOM 80 CG LEU A 7 19.533 5.702 -5.921 1.00 0.00 C ATOM 81 CD1 LEU A 7 21.006 5.320 -6.073 1.00 0.00 C ATOM 82 CD2 LEU A 7 19.358 7.186 -6.249 1.00 0.00 C ATOM 0 H LEU A 7 17.235 3.173 -8.029 1.00 0.00 H new ATOM 0 HA LEU A 7 18.979 3.081 -5.701 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.285 4.561 -7.741 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.857 5.459 -7.265 1.00 0.00 H new ATOM 0 HG LEU A 7 19.212 5.514 -4.897 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.609 5.917 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.133 4.263 -5.841 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.327 5.508 -7.098 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.961 7.783 -5.565 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.680 7.373 -7.274 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.309 7.461 -6.142 1.00 0.00 H new ATOM 94 N ILE A 8 15.939 4.302 -5.402 1.00 0.00 N ATOM 95 CA ILE A 8 14.939 4.736 -4.382 1.00 0.00 C ATOM 96 C ILE A 8 14.426 3.518 -3.610 1.00 0.00 C ATOM 97 O ILE A 8 14.035 3.622 -2.462 1.00 0.00 O ATOM 98 CB ILE A 8 13.764 5.427 -5.081 1.00 0.00 C ATOM 99 CG1 ILE A 8 14.288 6.538 -6.010 1.00 0.00 C ATOM 100 CG2 ILE A 8 12.821 6.026 -4.033 1.00 0.00 C ATOM 101 CD1 ILE A 8 15.078 7.582 -5.210 1.00 0.00 C ATOM 0 H ILE A 8 15.576 4.212 -6.351 1.00 0.00 H new ATOM 0 HA ILE A 8 15.412 5.431 -3.688 1.00 0.00 H new ATOM 0 HB ILE A 8 13.219 4.694 -5.676 1.00 0.00 H new ATOM 0 HG12 ILE A 8 14.925 6.105 -6.781 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.452 7.018 -6.519 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.986 6.517 -4.533 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.442 5.233 -3.389 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.363 6.755 -3.431 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.440 8.359 -5.883 1.00 0.00 H new ATOM 0 HD12 ILE A 8 14.430 8.029 -4.456 1.00 0.00 H new ATOM 0 HD13 ILE A 8 15.926 7.101 -4.722 1.00 0.00 H new ATOM 113 N SER A 9 14.419 2.366 -4.233 1.00 0.00 N ATOM 114 CA SER A 9 13.926 1.137 -3.545 1.00 0.00 C ATOM 115 C SER A 9 15.007 0.595 -2.605 1.00 0.00 C ATOM 116 O SER A 9 14.709 -0.046 -1.615 1.00 0.00 O ATOM 117 CB SER A 9 13.582 0.076 -4.589 1.00 0.00 C ATOM 118 OG SER A 9 12.818 -0.954 -3.976 1.00 0.00 O ATOM 0 H SER A 9 14.735 2.225 -5.192 1.00 0.00 H new ATOM 0 HA SER A 9 13.038 1.383 -2.964 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.019 0.524 -5.408 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.494 -0.338 -5.018 1.00 0.00 H new ATOM 0 HG SER A 9 12.895 -0.882 -3.002 1.00 0.00 H new ATOM 124 N THR A 10 16.257 0.841 -2.909 1.00 0.00 N ATOM 125 CA THR A 10 17.358 0.334 -2.034 1.00 0.00 C ATOM 126 C THR A 10 17.495 1.233 -0.801 1.00 0.00 C ATOM 127 O THR A 10 17.819 0.773 0.278 1.00 0.00 O ATOM 128 CB THR A 10 18.678 0.317 -2.819 1.00 0.00 C ATOM 129 OG1 THR A 10 19.712 -0.195 -1.989 1.00 0.00 O ATOM 130 CG2 THR A 10 19.046 1.734 -3.273 1.00 0.00 C ATOM 0 H THR A 10 16.562 1.371 -3.725 1.00 0.00 H new ATOM 0 HA THR A 10 17.123 -0.680 -1.711 1.00 0.00 H new ATOM 0 HB THR A 10 18.559 -0.316 -3.698 1.00 0.00 H new ATOM 0 HG1 THR A 10 20.555 -0.208 -2.488 1.00 0.00 H new ATOM 0 HG21 THR A 10 19.984 1.706 -3.828 1.00 0.00 H new ATOM 0 HG22 THR A 10 18.257 2.127 -3.914 1.00 0.00 H new ATOM 0 HG23 THR A 10 19.160 2.378 -2.401 1.00 0.00 H new ATOM 138 N ALA A 11 17.255 2.510 -0.957 1.00 0.00 N ATOM 139 CA ALA A 11 17.374 3.448 0.200 1.00 0.00 C ATOM 140 C ALA A 11 16.258 3.167 1.210 1.00 0.00 C ATOM 141 O ALA A 11 16.474 3.194 2.407 1.00 0.00 O ATOM 142 CB ALA A 11 17.257 4.890 -0.298 1.00 0.00 C ATOM 0 H ALA A 11 16.981 2.945 -1.838 1.00 0.00 H new ATOM 0 HA ALA A 11 18.341 3.305 0.681 1.00 0.00 H new ATOM 0 HB1 ALA A 11 17.344 5.575 0.546 1.00 0.00 H new ATOM 0 HB2 ALA A 11 18.054 5.094 -1.014 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.290 5.031 -0.781 1.00 0.00 H new ATOM 148 N VAL A 12 15.068 2.902 0.735 1.00 0.00 N ATOM 149 CA VAL A 12 13.931 2.622 1.661 1.00 0.00 C ATOM 150 C VAL A 12 14.140 1.261 2.331 1.00 0.00 C ATOM 151 O VAL A 12 14.093 1.142 3.541 1.00 0.00 O ATOM 152 CB VAL A 12 12.619 2.607 0.872 1.00 0.00 C ATOM 153 CG1 VAL A 12 11.440 2.447 1.833 1.00 0.00 C ATOM 154 CG2 VAL A 12 12.466 3.922 0.102 1.00 0.00 C ATOM 0 H VAL A 12 14.835 2.868 -0.257 1.00 0.00 H new ATOM 0 HA VAL A 12 13.886 3.399 2.424 1.00 0.00 H new ATOM 0 HB VAL A 12 12.634 1.772 0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 12 10.508 2.437 1.267 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.542 1.510 2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 12 11.428 3.280 2.536 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.531 3.909 -0.459 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.456 4.756 0.804 1.00 0.00 H new ATOM 0 HG23 VAL A 12 13.302 4.039 -0.588 1.00 0.00 H new ATOM 164 N GLN A 13 14.366 0.236 1.551 1.00 0.00 N ATOM 165 CA GLN A 13 14.575 -1.126 2.127 1.00 0.00 C ATOM 166 C GLN A 13 15.796 -1.123 3.058 1.00 0.00 C ATOM 167 O GLN A 13 15.905 -1.943 3.950 1.00 0.00 O ATOM 168 CB GLN A 13 14.801 -2.129 0.991 1.00 0.00 C ATOM 169 CG GLN A 13 13.486 -2.839 0.656 1.00 0.00 C ATOM 170 CD GLN A 13 12.484 -1.828 0.094 1.00 0.00 C ATOM 171 OE1 GLN A 13 12.665 -1.316 -0.992 1.00 0.00 O ATOM 172 NE2 GLN A 13 11.425 -1.519 0.792 1.00 0.00 N ATOM 0 H GLN A 13 14.415 0.284 0.533 1.00 0.00 H new ATOM 0 HA GLN A 13 13.692 -1.411 2.700 1.00 0.00 H new ATOM 0 HB2 GLN A 13 15.182 -1.614 0.109 1.00 0.00 H new ATOM 0 HB3 GLN A 13 15.555 -2.860 1.283 1.00 0.00 H new ATOM 0 HG2 GLN A 13 13.664 -3.632 -0.071 1.00 0.00 H new ATOM 0 HG3 GLN A 13 13.078 -3.312 1.550 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.272 -1.949 1.704 1.00 0.00 H new ATOM 0 HE22 GLN A 13 10.750 -0.848 0.425 1.00 0.00 H new ATOM 181 N GLY A 14 16.714 -0.210 2.854 1.00 0.00 N ATOM 182 CA GLY A 14 17.930 -0.155 3.719 1.00 0.00 C ATOM 183 C GLY A 14 17.549 0.310 5.127 1.00 0.00 C ATOM 184 O GLY A 14 17.980 -0.260 6.113 1.00 0.00 O ATOM 0 H GLY A 14 16.672 0.501 2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.398 -1.138 3.766 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.663 0.527 3.288 1.00 0.00 H new ATOM 188 N ILE A 15 16.751 1.342 5.227 1.00 0.00 N ATOM 189 CA ILE A 15 16.344 1.852 6.571 1.00 0.00 C ATOM 190 C ILE A 15 15.474 0.806 7.275 1.00 0.00 C ATOM 191 O ILE A 15 15.508 0.675 8.484 1.00 0.00 O ATOM 192 CB ILE A 15 15.555 3.154 6.405 1.00 0.00 C ATOM 193 CG1 ILE A 15 16.396 4.164 5.618 1.00 0.00 C ATOM 194 CG2 ILE A 15 15.227 3.737 7.781 1.00 0.00 C ATOM 195 CD1 ILE A 15 15.476 5.195 4.964 1.00 0.00 C ATOM 0 H ILE A 15 16.363 1.854 4.435 1.00 0.00 H new ATOM 0 HA ILE A 15 17.233 2.043 7.172 1.00 0.00 H new ATOM 0 HB ILE A 15 14.630 2.947 5.867 1.00 0.00 H new ATOM 0 HG12 ILE A 15 17.102 4.661 6.283 1.00 0.00 H new ATOM 0 HG13 ILE A 15 16.983 3.650 4.857 1.00 0.00 H new ATOM 0 HG21 ILE A 15 14.666 4.663 7.659 1.00 0.00 H new ATOM 0 HG22 ILE A 15 14.629 3.022 8.346 1.00 0.00 H new ATOM 0 HG23 ILE A 15 16.152 3.942 8.319 1.00 0.00 H new ATOM 0 HD11 ILE A 15 16.075 5.914 4.404 1.00 0.00 H new ATOM 0 HD12 ILE A 15 14.787 4.690 4.286 1.00 0.00 H new ATOM 0 HD13 ILE A 15 14.909 5.717 5.735 1.00 0.00 H new ATOM 207 N LEU A 16 14.698 0.063 6.528 1.00 0.00 N ATOM 208 CA LEU A 16 13.823 -0.975 7.150 1.00 0.00 C ATOM 209 C LEU A 16 14.667 -2.181 7.573 1.00 0.00 C ATOM 210 O LEU A 16 14.304 -2.909 8.476 1.00 0.00 O ATOM 211 CB LEU A 16 12.764 -1.423 6.140 1.00 0.00 C ATOM 212 CG LEU A 16 11.508 -0.568 6.307 1.00 0.00 C ATOM 213 CD1 LEU A 16 11.717 0.785 5.624 1.00 0.00 C ATOM 214 CD2 LEU A 16 10.317 -1.283 5.665 1.00 0.00 C ATOM 0 H LEU A 16 14.633 0.131 5.512 1.00 0.00 H new ATOM 0 HA LEU A 16 13.335 -0.552 8.028 1.00 0.00 H new ATOM 0 HB2 LEU A 16 13.150 -1.327 5.125 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.524 -2.475 6.291 1.00 0.00 H new ATOM 0 HG LEU A 16 11.312 -0.413 7.368 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.821 1.395 5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 16 12.566 1.295 6.079 1.00 0.00 H new ATOM 0 HD13 LEU A 16 11.912 0.631 4.563 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.420 -0.674 5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.514 -1.437 4.604 1.00 0.00 H new ATOM 0 HD23 LEU A 16 10.167 -2.248 6.150 1.00 0.00 H new ATOM 226 N PHE A 17 15.785 -2.401 6.926 1.00 0.00 N ATOM 227 CA PHE A 17 16.649 -3.562 7.290 1.00 0.00 C ATOM 228 C PHE A 17 17.259 -3.335 8.675 1.00 0.00 C ATOM 229 O PHE A 17 17.392 -4.253 9.461 1.00 0.00 O ATOM 230 CB PHE A 17 17.769 -3.709 6.259 1.00 0.00 C ATOM 231 CG PHE A 17 18.153 -5.165 6.140 1.00 0.00 C ATOM 232 CD1 PHE A 17 18.728 -5.830 7.229 1.00 0.00 C ATOM 233 CD2 PHE A 17 17.934 -5.850 4.939 1.00 0.00 C ATOM 234 CE1 PHE A 17 19.082 -7.180 7.118 1.00 0.00 C ATOM 235 CE2 PHE A 17 18.288 -7.199 4.828 1.00 0.00 C ATOM 236 CZ PHE A 17 18.863 -7.865 5.917 1.00 0.00 C ATOM 0 H PHE A 17 16.135 -1.825 6.161 1.00 0.00 H new ATOM 0 HA PHE A 17 16.046 -4.470 7.304 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.441 -3.328 5.292 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.634 -3.117 6.558 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.899 -5.302 8.155 1.00 0.00 H new ATOM 0 HD2 PHE A 17 17.492 -5.337 4.098 1.00 0.00 H new ATOM 0 HE1 PHE A 17 19.524 -7.693 7.959 1.00 0.00 H new ATOM 0 HE2 PHE A 17 18.118 -7.727 3.901 1.00 0.00 H new ATOM 0 HZ PHE A 17 19.137 -8.906 5.831 1.00 0.00 H new ATOM 246 N ALA A 18 17.635 -2.117 8.974 1.00 0.00 N ATOM 247 CA ALA A 18 18.244 -1.822 10.306 1.00 0.00 C ATOM 248 C ALA A 18 17.150 -1.754 11.373 1.00 0.00 C ATOM 249 O ALA A 18 17.369 -2.100 12.519 1.00 0.00 O ATOM 250 CB ALA A 18 18.978 -0.482 10.242 1.00 0.00 C ATOM 0 H ALA A 18 17.546 -1.313 8.352 1.00 0.00 H new ATOM 0 HA ALA A 18 18.947 -2.614 10.564 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.423 -0.264 11.213 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.762 -0.532 9.486 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.273 0.307 9.981 1.00 0.00 H new ATOM 256 N LEU A 19 15.976 -1.307 11.006 1.00 0.00 N ATOM 257 CA LEU A 19 14.861 -1.210 11.995 1.00 0.00 C ATOM 258 C LEU A 19 14.496 -2.611 12.495 1.00 0.00 C ATOM 259 O LEU A 19 14.580 -2.898 13.674 1.00 0.00 O ATOM 260 CB LEU A 19 13.642 -0.565 11.326 1.00 0.00 C ATOM 261 CG LEU A 19 13.564 0.913 11.716 1.00 0.00 C ATOM 262 CD1 LEU A 19 12.770 1.681 10.659 1.00 0.00 C ATOM 263 CD2 LEU A 19 12.867 1.042 13.072 1.00 0.00 C ATOM 0 H LEU A 19 15.741 -1.004 10.061 1.00 0.00 H new ATOM 0 HA LEU A 19 15.175 -0.598 12.841 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.715 -0.662 10.243 1.00 0.00 H new ATOM 0 HB3 LEU A 19 12.732 -1.081 11.632 1.00 0.00 H new ATOM 0 HG LEU A 19 14.571 1.326 11.781 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.715 2.733 10.938 1.00 0.00 H new ATOM 0 HD12 LEU A 19 13.265 1.587 9.693 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.762 1.271 10.592 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.810 2.094 13.353 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.861 0.629 13.005 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.434 0.495 13.826 1.00 0.00 H new ATOM 275 N LEU A 20 14.086 -3.481 11.606 1.00 0.00 N ATOM 276 CA LEU A 20 13.705 -4.865 12.021 1.00 0.00 C ATOM 277 C LEU A 20 14.936 -5.787 12.037 1.00 0.00 C ATOM 278 O LEU A 20 14.802 -6.994 12.122 1.00 0.00 O ATOM 279 CB LEU A 20 12.674 -5.420 11.035 1.00 0.00 C ATOM 280 CG LEU A 20 11.273 -4.970 11.456 1.00 0.00 C ATOM 281 CD1 LEU A 20 11.152 -3.455 11.290 1.00 0.00 C ATOM 282 CD2 LEU A 20 10.230 -5.665 10.577 1.00 0.00 C ATOM 0 H LEU A 20 13.999 -3.291 10.608 1.00 0.00 H new ATOM 0 HA LEU A 20 13.284 -4.826 13.026 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.893 -5.068 10.027 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.726 -6.508 11.011 1.00 0.00 H new ATOM 0 HG LEU A 20 11.104 -5.235 12.500 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.154 -3.135 11.590 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.895 -2.960 11.915 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.320 -3.189 10.246 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.232 -5.346 10.876 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.399 -5.400 9.533 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.316 -6.745 10.695 1.00 0.00 H new ATOM 294 N GLY A 21 16.128 -5.241 11.959 1.00 0.00 N ATOM 295 CA GLY A 21 17.351 -6.099 11.972 1.00 0.00 C ATOM 296 C GLY A 21 17.837 -6.273 13.411 1.00 0.00 C ATOM 297 O GLY A 21 17.924 -7.377 13.916 1.00 0.00 O ATOM 0 H GLY A 21 16.304 -4.239 11.887 1.00 0.00 H new ATOM 0 HA2 GLY A 21 17.131 -7.071 11.531 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.134 -5.644 11.365 1.00 0.00 H new ATOM 301 N ALA A 22 18.151 -5.190 14.074 1.00 0.00 N ATOM 302 CA ALA A 22 18.632 -5.280 15.484 1.00 0.00 C ATOM 303 C ALA A 22 17.440 -5.521 16.413 1.00 0.00 C ATOM 304 O ALA A 22 17.228 -6.620 16.883 1.00 0.00 O ATOM 305 CB ALA A 22 19.326 -3.974 15.873 1.00 0.00 C ATOM 0 H ALA A 22 18.095 -4.244 13.697 1.00 0.00 H new ATOM 0 HA ALA A 22 19.338 -6.105 15.575 1.00 0.00 H new ATOM 0 HB1 ALA A 22 19.677 -4.041 16.903 1.00 0.00 H new ATOM 0 HB2 ALA A 22 20.175 -3.802 15.211 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.622 -3.147 15.783 1.00 0.00 H new HETATM 311 N NH2 A 23 16.643 -4.527 16.697 1.00 0.00 N TER 314 NH2 A 23