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= -0.299 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 86:sc= 1.13 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 15.301 -1.419 -15.385 1.00 0.00 C HETATM 2 O ACE A 1 14.175 -0.998 -15.575 1.00 0.00 O HETATM 3 CH3 ACE A 1 15.991 -2.316 -16.415 1.00 0.00 C HETATM 0 H1 ACE A 1 16.907 -1.836 -16.760 1.00 0.00 H new HETATM 0 H2 ACE A 1 16.234 -3.275 -15.958 1.00 0.00 H new HETATM 0 H3 ACE A 1 15.324 -2.476 -17.262 1.00 0.00 H new ATOM 7 N GLY A 2 15.968 -1.127 -14.299 1.00 0.00 N ATOM 8 CA GLY A 2 15.360 -0.257 -13.250 1.00 0.00 C ATOM 9 C GLY A 2 16.422 0.112 -12.213 1.00 0.00 C ATOM 10 O GLY A 2 16.232 -0.077 -11.025 1.00 0.00 O ATOM 0 H GLY A 2 16.912 -1.455 -14.093 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.951 0.646 -13.704 1.00 0.00 H new ATOM 0 HA3 GLY A 2 14.531 -0.776 -12.768 1.00 0.00 H new ATOM 14 N VAL A 3 17.537 0.636 -12.654 1.00 0.00 N ATOM 15 CA VAL A 3 18.618 1.021 -11.701 1.00 0.00 C ATOM 16 C VAL A 3 18.189 2.261 -10.914 1.00 0.00 C ATOM 17 O VAL A 3 18.583 2.452 -9.778 1.00 0.00 O ATOM 18 CB VAL A 3 19.899 1.327 -12.479 1.00 0.00 C ATOM 19 CG1 VAL A 3 21.048 1.571 -11.499 1.00 0.00 C ATOM 20 CG2 VAL A 3 20.244 0.139 -13.381 1.00 0.00 C ATOM 0 H VAL A 3 17.745 0.814 -13.637 1.00 0.00 H new ATOM 0 HA VAL A 3 18.801 0.199 -11.009 1.00 0.00 H new ATOM 0 HB VAL A 3 19.747 2.217 -13.090 1.00 0.00 H new ATOM 0 HG11 VAL A 3 21.960 1.789 -12.055 1.00 0.00 H new ATOM 0 HG12 VAL A 3 20.804 2.417 -10.856 1.00 0.00 H new ATOM 0 HG13 VAL A 3 21.200 0.682 -10.887 1.00 0.00 H new ATOM 0 HG21 VAL A 3 21.157 0.356 -13.936 1.00 0.00 H new ATOM 0 HG22 VAL A 3 20.394 -0.751 -12.769 1.00 0.00 H new ATOM 0 HG23 VAL A 3 19.427 -0.036 -14.081 1.00 0.00 H new ATOM 30 N SER A 4 17.383 3.104 -11.509 1.00 0.00 N ATOM 31 CA SER A 4 16.921 4.336 -10.803 1.00 0.00 C ATOM 32 C SER A 4 15.963 3.948 -9.675 1.00 0.00 C ATOM 33 O SER A 4 16.094 4.406 -8.555 1.00 0.00 O ATOM 34 CB SER A 4 16.199 5.251 -11.793 1.00 0.00 C ATOM 35 OG SER A 4 14.999 4.621 -12.223 1.00 0.00 O ATOM 0 H SER A 4 17.024 2.991 -12.457 1.00 0.00 H new ATOM 0 HA SER A 4 17.781 4.860 -10.386 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.973 6.208 -11.323 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.841 5.459 -12.649 1.00 0.00 H new ATOM 0 HG SER A 4 14.532 5.205 -12.857 1.00 0.00 H new ATOM 41 N GLU A 5 15.001 3.109 -9.965 1.00 0.00 N ATOM 42 CA GLU A 5 14.026 2.686 -8.916 1.00 0.00 C ATOM 43 C GLU A 5 14.762 1.950 -7.790 1.00 0.00 C ATOM 44 O GLU A 5 14.315 1.933 -6.659 1.00 0.00 O ATOM 45 CB GLU A 5 12.981 1.755 -9.538 1.00 0.00 C ATOM 46 CG GLU A 5 11.744 2.565 -9.931 1.00 0.00 C ATOM 47 CD GLU A 5 11.102 1.949 -11.175 1.00 0.00 C ATOM 48 OE1 GLU A 5 11.066 0.733 -11.258 1.00 0.00 O ATOM 49 OE2 GLU A 5 10.656 2.703 -12.025 1.00 0.00 O ATOM 0 H GLU A 5 14.849 2.698 -10.886 1.00 0.00 H new ATOM 0 HA GLU A 5 13.533 3.567 -8.506 1.00 0.00 H new ATOM 0 HB2 GLU A 5 13.397 1.258 -10.415 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.707 0.974 -8.829 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.029 2.578 -9.109 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.022 3.600 -10.128 1.00 0.00 H new ATOM 56 N LEU A 6 15.883 1.343 -8.092 1.00 0.00 N ATOM 57 CA LEU A 6 16.649 0.607 -7.043 1.00 0.00 C ATOM 58 C LEU A 6 17.381 1.607 -6.145 1.00 0.00 C ATOM 59 O LEU A 6 17.584 1.365 -4.970 1.00 0.00 O ATOM 60 CB LEU A 6 17.667 -0.320 -7.712 1.00 0.00 C ATOM 61 CG LEU A 6 17.000 -1.653 -8.051 1.00 0.00 C ATOM 62 CD1 LEU A 6 17.663 -2.257 -9.290 1.00 0.00 C ATOM 63 CD2 LEU A 6 17.156 -2.614 -6.869 1.00 0.00 C ATOM 0 H LEU A 6 16.300 1.326 -9.023 1.00 0.00 H new ATOM 0 HA LEU A 6 15.960 0.016 -6.439 1.00 0.00 H new ATOM 0 HB2 LEU A 6 18.057 0.144 -8.618 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.516 -0.485 -7.048 1.00 0.00 H new ATOM 0 HG LEU A 6 15.941 -1.489 -8.251 1.00 0.00 H new ATOM 0 HD11 LEU A 6 17.187 -3.207 -9.531 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.553 -1.573 -10.131 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.722 -2.422 -9.092 1.00 0.00 H new ATOM 0 HD21 LEU A 6 16.681 -3.565 -7.108 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.215 -2.777 -6.670 1.00 0.00 H new ATOM 0 HD23 LEU A 6 16.683 -2.184 -5.986 1.00 0.00 H new ATOM 75 N LEU A 7 17.779 2.727 -6.692 1.00 0.00 N ATOM 76 CA LEU A 7 18.502 3.750 -5.880 1.00 0.00 C ATOM 77 C LEU A 7 17.547 4.345 -4.841 1.00 0.00 C ATOM 78 O LEU A 7 17.791 4.280 -3.650 1.00 0.00 O ATOM 79 CB LEU A 7 19.023 4.862 -6.806 1.00 0.00 C ATOM 80 CG LEU A 7 20.477 5.216 -6.458 1.00 0.00 C ATOM 81 CD1 LEU A 7 20.565 5.706 -5.010 1.00 0.00 C ATOM 82 CD2 LEU A 7 21.370 3.983 -6.635 1.00 0.00 C ATOM 0 H LEU A 7 17.633 2.977 -7.670 1.00 0.00 H new ATOM 0 HA LEU A 7 19.344 3.283 -5.368 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.960 4.537 -7.845 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.394 5.747 -6.710 1.00 0.00 H new ATOM 0 HG LEU A 7 20.816 6.007 -7.126 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.599 5.955 -4.772 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.941 6.592 -4.887 1.00 0.00 H new ATOM 0 HD13 LEU A 7 20.217 4.921 -4.338 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.400 4.241 -6.387 1.00 0.00 H new ATOM 0 HD22 LEU A 7 21.026 3.187 -5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 7 21.320 3.643 -7.670 1.00 0.00 H new ATOM 94 N ILE A 8 16.459 4.924 -5.286 1.00 0.00 N ATOM 95 CA ILE A 8 15.480 5.525 -4.333 1.00 0.00 C ATOM 96 C ILE A 8 14.918 4.424 -3.422 1.00 0.00 C ATOM 97 O ILE A 8 14.614 4.658 -2.267 1.00 0.00 O ATOM 98 CB ILE A 8 14.345 6.195 -5.125 1.00 0.00 C ATOM 99 CG1 ILE A 8 13.346 6.838 -4.156 1.00 0.00 C ATOM 100 CG2 ILE A 8 13.622 5.155 -5.987 1.00 0.00 C ATOM 101 CD1 ILE A 8 12.450 7.816 -4.920 1.00 0.00 C ATOM 0 H ILE A 8 16.208 5.006 -6.271 1.00 0.00 H new ATOM 0 HA ILE A 8 15.973 6.277 -3.717 1.00 0.00 H new ATOM 0 HB ILE A 8 14.771 6.963 -5.771 1.00 0.00 H new ATOM 0 HG12 ILE A 8 12.739 6.068 -3.679 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.879 7.361 -3.362 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.820 5.639 -6.544 1.00 0.00 H new ATOM 0 HG22 ILE A 8 14.329 4.706 -6.685 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.202 4.380 -5.346 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.740 8.273 -4.231 1.00 0.00 H new ATOM 0 HD12 ILE A 8 13.064 8.592 -5.376 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.907 7.280 -5.698 1.00 0.00 H new ATOM 113 N SER A 9 14.787 3.230 -3.939 1.00 0.00 N ATOM 114 CA SER A 9 14.254 2.105 -3.116 1.00 0.00 C ATOM 115 C SER A 9 15.235 1.796 -1.984 1.00 0.00 C ATOM 116 O SER A 9 14.845 1.373 -0.911 1.00 0.00 O ATOM 117 CB SER A 9 14.085 0.866 -3.995 1.00 0.00 C ATOM 118 OG SER A 9 13.831 -0.263 -3.171 1.00 0.00 O ATOM 0 H SER A 9 15.027 2.985 -4.900 1.00 0.00 H new ATOM 0 HA SER A 9 13.288 2.386 -2.696 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.262 1.012 -4.695 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.984 0.702 -4.589 1.00 0.00 H new ATOM 0 HG SER A 9 13.721 -1.059 -3.732 1.00 0.00 H new ATOM 124 N THR A 10 16.505 2.009 -2.216 1.00 0.00 N ATOM 125 CA THR A 10 17.523 1.734 -1.160 1.00 0.00 C ATOM 126 C THR A 10 17.438 2.809 -0.073 1.00 0.00 C ATOM 127 O THR A 10 17.770 2.567 1.072 1.00 0.00 O ATOM 128 CB THR A 10 18.920 1.749 -1.783 1.00 0.00 C ATOM 129 OG1 THR A 10 18.935 0.908 -2.928 1.00 0.00 O ATOM 130 CG2 THR A 10 19.941 1.243 -0.762 1.00 0.00 C ATOM 0 H THR A 10 16.881 2.363 -3.095 1.00 0.00 H new ATOM 0 HA THR A 10 17.331 0.756 -0.718 1.00 0.00 H new ATOM 0 HB THR A 10 19.177 2.767 -2.076 1.00 0.00 H new ATOM 0 HG1 THR A 10 18.638 1.416 -3.711 1.00 0.00 H new ATOM 0 HG21 THR A 10 20.936 1.254 -1.207 1.00 0.00 H new ATOM 0 HG22 THR A 10 19.929 1.889 0.116 1.00 0.00 H new ATOM 0 HG23 THR A 10 19.687 0.225 -0.467 1.00 0.00 H new ATOM 138 N ALA A 11 17.001 3.992 -0.424 1.00 0.00 N ATOM 139 CA ALA A 11 16.895 5.087 0.585 1.00 0.00 C ATOM 140 C ALA A 11 15.759 4.777 1.564 1.00 0.00 C ATOM 141 O ALA A 11 15.979 4.617 2.750 1.00 0.00 O ATOM 142 CB ALA A 11 16.605 6.410 -0.128 1.00 0.00 C ATOM 0 H ALA A 11 16.713 4.246 -1.369 1.00 0.00 H new ATOM 0 HA ALA A 11 17.834 5.165 1.133 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.527 7.210 0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.414 6.634 -0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.667 6.329 -0.677 1.00 0.00 H new ATOM 148 N VAL A 12 14.548 4.693 1.074 1.00 0.00 N ATOM 149 CA VAL A 12 13.390 4.397 1.968 1.00 0.00 C ATOM 150 C VAL A 12 13.542 2.990 2.555 1.00 0.00 C ATOM 151 O VAL A 12 13.597 2.813 3.758 1.00 0.00 O ATOM 152 CB VAL A 12 12.089 4.479 1.164 1.00 0.00 C ATOM 153 CG1 VAL A 12 10.892 4.286 2.098 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.987 5.850 0.490 1.00 0.00 C ATOM 0 H VAL A 12 14.312 4.817 0.090 1.00 0.00 H new ATOM 0 HA VAL A 12 13.362 5.126 2.778 1.00 0.00 H new ATOM 0 HB VAL A 12 12.088 3.697 0.405 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.968 4.345 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.959 3.310 2.578 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.895 5.066 2.860 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.061 5.906 -0.082 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.992 6.631 1.251 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.836 5.990 -0.180 1.00 0.00 H new ATOM 164 N GLN A 13 13.607 1.991 1.711 1.00 0.00 N ATOM 165 CA GLN A 13 13.754 0.588 2.208 1.00 0.00 C ATOM 166 C GLN A 13 15.032 0.456 3.045 1.00 0.00 C ATOM 167 O GLN A 13 15.141 -0.417 3.885 1.00 0.00 O ATOM 168 CB GLN A 13 13.830 -0.369 1.015 1.00 0.00 C ATOM 169 CG GLN A 13 13.391 -1.775 1.448 1.00 0.00 C ATOM 170 CD GLN A 13 14.362 -2.817 0.889 1.00 0.00 C ATOM 171 OE1 GLN A 13 14.605 -2.862 -0.302 1.00 0.00 O ATOM 172 NE2 GLN A 13 14.932 -3.663 1.703 1.00 0.00 N ATOM 0 H GLN A 13 13.565 2.087 0.696 1.00 0.00 H new ATOM 0 HA GLN A 13 12.893 0.339 2.828 1.00 0.00 H new ATOM 0 HB2 GLN A 13 13.191 -0.011 0.208 1.00 0.00 H new ATOM 0 HB3 GLN A 13 14.848 -0.399 0.626 1.00 0.00 H new ATOM 0 HG2 GLN A 13 13.362 -1.838 2.536 1.00 0.00 H new ATOM 0 HG3 GLN A 13 12.381 -1.977 1.090 1.00 0.00 H new ATOM 0 HE21 GLN A 13 14.729 -3.626 2.702 1.00 0.00 H new ATOM 0 HE22 GLN A 13 15.581 -4.361 1.340 1.00 0.00 H new ATOM 181 N GLY A 14 15.997 1.313 2.821 1.00 0.00 N ATOM 182 CA GLY A 14 17.269 1.239 3.601 1.00 0.00 C ATOM 183 C GLY A 14 16.976 1.494 5.080 1.00 0.00 C ATOM 184 O GLY A 14 17.448 0.780 5.945 1.00 0.00 O ATOM 0 H GLY A 14 15.958 2.062 2.130 1.00 0.00 H new ATOM 0 HA2 GLY A 14 17.729 0.259 3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 14 17.980 1.976 3.228 1.00 0.00 H new ATOM 188 N ILE A 15 16.202 2.508 5.375 1.00 0.00 N ATOM 189 CA ILE A 15 15.873 2.818 6.797 1.00 0.00 C ATOM 190 C ILE A 15 15.087 1.652 7.400 1.00 0.00 C ATOM 191 O ILE A 15 15.224 1.339 8.568 1.00 0.00 O ATOM 192 CB ILE A 15 15.028 4.093 6.861 1.00 0.00 C ATOM 193 CG1 ILE A 15 15.767 5.236 6.151 1.00 0.00 C ATOM 194 CG2 ILE A 15 14.785 4.479 8.323 1.00 0.00 C ATOM 195 CD1 ILE A 15 14.757 6.150 5.446 1.00 0.00 C ATOM 0 H ILE A 15 15.783 3.136 4.689 1.00 0.00 H new ATOM 0 HA ILE A 15 16.794 2.967 7.360 1.00 0.00 H new ATOM 0 HB ILE A 15 14.072 3.914 6.369 1.00 0.00 H new ATOM 0 HG12 ILE A 15 16.348 5.810 6.873 1.00 0.00 H new ATOM 0 HG13 ILE A 15 16.472 4.830 5.426 1.00 0.00 H new ATOM 0 HG21 ILE A 15 14.183 5.387 8.364 1.00 0.00 H new ATOM 0 HG22 ILE A 15 14.258 3.671 8.830 1.00 0.00 H new ATOM 0 HG23 ILE A 15 15.741 4.654 8.817 1.00 0.00 H new ATOM 0 HD11 ILE A 15 15.287 6.959 4.944 1.00 0.00 H new ATOM 0 HD12 ILE A 15 14.195 5.573 4.711 1.00 0.00 H new ATOM 0 HD13 ILE A 15 14.069 6.568 6.181 1.00 0.00 H new ATOM 207 N LEU A 16 14.265 1.010 6.610 1.00 0.00 N ATOM 208 CA LEU A 16 13.465 -0.139 7.125 1.00 0.00 C ATOM 209 C LEU A 16 14.395 -1.316 7.433 1.00 0.00 C ATOM 210 O LEU A 16 14.123 -2.121 8.304 1.00 0.00 O ATOM 211 CB LEU A 16 12.438 -0.557 6.064 1.00 0.00 C ATOM 212 CG LEU A 16 11.090 -0.841 6.730 1.00 0.00 C ATOM 213 CD1 LEU A 16 9.967 -0.655 5.708 1.00 0.00 C ATOM 214 CD2 LEU A 16 11.072 -2.279 7.250 1.00 0.00 C ATOM 0 H LEU A 16 14.114 1.234 5.626 1.00 0.00 H new ATOM 0 HA LEU A 16 12.947 0.157 8.037 1.00 0.00 H new ATOM 0 HB2 LEU A 16 12.327 0.233 5.321 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.787 -1.445 5.536 1.00 0.00 H new ATOM 0 HG LEU A 16 10.943 -0.151 7.561 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.007 -0.857 6.182 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.980 0.369 5.336 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.114 -1.345 4.877 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.112 -2.482 7.725 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.219 -2.968 6.419 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.872 -2.413 7.978 1.00 0.00 H new ATOM 226 N PHE A 17 15.490 -1.420 6.722 1.00 0.00 N ATOM 227 CA PHE A 17 16.446 -2.542 6.963 1.00 0.00 C ATOM 228 C PHE A 17 17.208 -2.294 8.266 1.00 0.00 C ATOM 229 O PHE A 17 17.606 -3.220 8.947 1.00 0.00 O ATOM 230 CB PHE A 17 17.436 -2.623 5.800 1.00 0.00 C ATOM 231 CG PHE A 17 18.264 -3.880 5.926 1.00 0.00 C ATOM 232 CD1 PHE A 17 17.663 -5.134 5.765 1.00 0.00 C ATOM 233 CD2 PHE A 17 19.634 -3.790 6.201 1.00 0.00 C ATOM 234 CE1 PHE A 17 18.431 -6.298 5.880 1.00 0.00 C ATOM 235 CE2 PHE A 17 20.402 -4.955 6.315 1.00 0.00 C ATOM 236 CZ PHE A 17 19.801 -6.209 6.154 1.00 0.00 C ATOM 0 H PHE A 17 15.763 -0.773 5.982 1.00 0.00 H new ATOM 0 HA PHE A 17 15.895 -3.480 7.039 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.899 -2.623 4.851 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.084 -1.747 5.799 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.606 -5.203 5.552 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.098 -2.823 6.325 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.967 -7.265 5.757 1.00 0.00 H new ATOM 0 HE2 PHE A 17 21.459 -4.886 6.527 1.00 0.00 H new ATOM 0 HZ PHE A 17 20.394 -7.107 6.241 1.00 0.00 H new ATOM 246 N ALA A 18 17.413 -1.049 8.617 1.00 0.00 N ATOM 247 CA ALA A 18 18.149 -0.731 9.877 1.00 0.00 C ATOM 248 C ALA A 18 17.207 -0.893 11.073 1.00 0.00 C ATOM 249 O ALA A 18 17.632 -1.221 12.166 1.00 0.00 O ATOM 250 CB ALA A 18 18.659 0.710 9.818 1.00 0.00 C ATOM 0 H ALA A 18 17.101 -0.238 8.083 1.00 0.00 H new ATOM 0 HA ALA A 18 18.994 -1.411 9.987 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.196 0.944 10.737 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.330 0.824 8.966 1.00 0.00 H new ATOM 0 HB3 ALA A 18 17.815 1.391 9.708 1.00 0.00 H new ATOM 256 N LEU A 19 15.934 -0.665 10.872 1.00 0.00 N ATOM 257 CA LEU A 19 14.957 -0.803 11.992 1.00 0.00 C ATOM 258 C LEU A 19 14.817 -2.281 12.365 1.00 0.00 C ATOM 259 O LEU A 19 15.018 -2.664 13.503 1.00 0.00 O ATOM 260 CB LEU A 19 13.597 -0.259 11.550 1.00 0.00 C ATOM 261 CG LEU A 19 12.688 -0.099 12.770 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.751 1.091 12.558 1.00 0.00 C ATOM 263 CD2 LEU A 19 11.860 -1.372 12.957 1.00 0.00 C ATOM 0 H LEU A 19 15.529 -0.388 9.978 1.00 0.00 H new ATOM 0 HA LEU A 19 15.311 -0.241 12.856 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.723 0.701 11.049 1.00 0.00 H new ATOM 0 HB3 LEU A 19 13.140 -0.937 10.829 1.00 0.00 H new ATOM 0 HG LEU A 19 13.298 0.074 13.657 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.104 1.204 13.428 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.340 1.998 12.424 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.141 0.920 11.671 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.212 -1.260 13.826 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.251 -1.544 12.069 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.527 -2.221 13.109 1.00 0.00 H new ATOM 275 N LEU A 20 14.473 -3.112 11.414 1.00 0.00 N ATOM 276 CA LEU A 20 14.316 -4.568 11.703 1.00 0.00 C ATOM 277 C LEU A 20 15.665 -5.151 12.133 1.00 0.00 C ATOM 278 O LEU A 20 15.737 -5.972 13.028 1.00 0.00 O ATOM 279 CB LEU A 20 13.828 -5.290 10.439 1.00 0.00 C ATOM 280 CG LEU A 20 12.292 -5.356 10.417 1.00 0.00 C ATOM 281 CD1 LEU A 20 11.778 -6.150 11.628 1.00 0.00 C ATOM 282 CD2 LEU A 20 11.712 -3.935 10.441 1.00 0.00 C ATOM 0 H LEU A 20 14.294 -2.843 10.447 1.00 0.00 H new ATOM 0 HA LEU A 20 13.589 -4.703 12.504 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.188 -4.768 9.553 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.242 -6.298 10.406 1.00 0.00 H new ATOM 0 HG LEU A 20 11.972 -5.860 9.505 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.689 -6.190 11.601 1.00 0.00 H new ATOM 0 HD12 LEU A 20 12.179 -7.163 11.596 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.101 -5.661 12.547 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.623 -3.986 10.425 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.038 -3.424 11.347 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.062 -3.384 9.568 1.00 0.00 H new ATOM 294 N GLY A 21 16.730 -4.731 11.501 1.00 0.00 N ATOM 295 CA GLY A 21 18.080 -5.255 11.864 1.00 0.00 C ATOM 296 C GLY A 21 18.153 -6.749 11.544 1.00 0.00 C ATOM 297 O GLY A 21 18.846 -7.499 12.204 1.00 0.00 O ATOM 0 H GLY A 21 16.723 -4.045 10.746 1.00 0.00 H new ATOM 0 HA2 GLY A 21 18.851 -4.717 11.312 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.272 -5.090 12.924 1.00 0.00 H new ATOM 301 N ALA A 22 17.442 -7.182 10.534 1.00 0.00 N ATOM 302 CA ALA A 22 17.462 -8.627 10.161 1.00 0.00 C ATOM 303 C ALA A 22 18.728 -8.929 9.356 1.00 0.00 C ATOM 304 O ALA A 22 18.913 -8.416 8.270 1.00 0.00 O ATOM 305 CB ALA A 22 16.230 -8.952 9.315 1.00 0.00 C ATOM 0 H ALA A 22 16.847 -6.594 9.950 1.00 0.00 H new ATOM 0 HA ALA A 22 17.453 -9.236 11.065 1.00 0.00 H new ATOM 0 HB1 ALA A 22 16.244 -10.007 9.042 1.00 0.00 H new ATOM 0 HB2 ALA A 22 15.328 -8.737 9.888 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.239 -8.343 8.411 1.00 0.00 H new HETATM 311 N NH2 A 23 19.616 -9.750 9.846 1.00 0.00 N TER 314 NH2 A 23