USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 149 hydrogens (0 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 13 THR OG1 : rot 180:sc= -0.169 USER MOD Set 1.2: A 14 SER OG : rot 180:sc= 0.057 USER MOD Single : A 17 SER OG : rot 33:sc= 1.3 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -155:sc= -0.701 (180deg=-1.72!) USER MOD ----------------------------------------------------------------- ATOM 67 N PHE A 12 -18.206 3.128 -0.799 1.00 0.00 N ATOM 68 CA PHE A 12 -17.121 3.720 -1.575 1.00 0.00 C ATOM 69 C PHE A 12 -16.065 4.346 -0.666 1.00 0.00 C ATOM 70 O PHE A 12 -14.907 4.490 -1.057 1.00 0.00 O ATOM 71 CB PHE A 12 -17.674 4.777 -2.533 1.00 0.00 C ATOM 72 CG PHE A 12 -16.766 5.066 -3.694 1.00 0.00 C ATOM 73 CD1 PHE A 12 -15.678 5.911 -3.545 1.00 0.00 C ATOM 74 CD2 PHE A 12 -17.001 4.493 -4.933 1.00 0.00 C ATOM 75 CE1 PHE A 12 -14.841 6.179 -4.612 1.00 0.00 C ATOM 76 CE2 PHE A 12 -16.168 4.757 -6.003 1.00 0.00 C ATOM 77 CZ PHE A 12 -15.086 5.601 -5.842 1.00 0.00 C ATOM 0 HA PHE A 12 -16.647 2.924 -2.149 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -18.640 4.443 -2.912 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -17.850 5.700 -1.981 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.482 6.365 -2.585 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -17.845 3.832 -5.064 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -13.996 6.840 -4.484 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -16.362 4.304 -6.964 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.433 5.808 -6.677 1.00 0.00 H new ATOM 87 N THR A 13 -16.471 4.724 0.543 1.00 0.00 N ATOM 88 CA THR A 13 -15.553 5.343 1.499 1.00 0.00 C ATOM 89 C THR A 13 -14.303 4.487 1.707 1.00 0.00 C ATOM 90 O THR A 13 -13.252 4.764 1.132 1.00 0.00 O ATOM 91 CB THR A 13 -16.255 5.599 2.843 1.00 0.00 C ATOM 92 OG1 THR A 13 -15.320 5.604 3.908 1.00 0.00 O ATOM 93 CG2 THR A 13 -17.325 4.579 3.182 1.00 0.00 C ATOM 0 H THR A 13 -17.426 4.614 0.885 1.00 0.00 H new ATOM 0 HA THR A 13 -15.240 6.300 1.081 1.00 0.00 H new ATOM 0 HB THR A 13 -16.733 6.571 2.725 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.788 5.770 4.753 1.00 0.00 H new ATOM 0 HG21 THR A 13 -17.773 4.828 4.144 1.00 0.00 H new ATOM 0 HG22 THR A 13 -18.094 4.588 2.410 1.00 0.00 H new ATOM 0 HG23 THR A 13 -16.877 3.587 3.236 1.00 0.00 H new ATOM 101 N SER A 14 -14.420 3.452 2.534 1.00 0.00 N ATOM 102 CA SER A 14 -13.293 2.568 2.813 1.00 0.00 C ATOM 103 C SER A 14 -13.252 1.400 1.832 1.00 0.00 C ATOM 104 O SER A 14 -12.180 0.904 1.486 1.00 0.00 O ATOM 105 CB SER A 14 -13.373 2.040 4.246 1.00 0.00 C ATOM 106 OG SER A 14 -14.720 1.896 4.663 1.00 0.00 O ATOM 0 H SER A 14 -15.281 3.205 3.021 1.00 0.00 H new ATOM 0 HA SER A 14 -12.377 3.148 2.695 1.00 0.00 H new ATOM 0 HB2 SER A 14 -12.864 1.078 4.311 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.852 2.722 4.918 1.00 0.00 H new ATOM 0 HG SER A 14 -14.743 1.555 5.582 1.00 0.00 H new ATOM 112 N ASP A 15 -14.427 0.961 1.394 1.00 0.00 N ATOM 113 CA ASP A 15 -14.530 -0.155 0.460 1.00 0.00 C ATOM 114 C ASP A 15 -13.685 0.081 -0.791 1.00 0.00 C ATOM 115 O ASP A 15 -13.247 -0.868 -1.440 1.00 0.00 O ATOM 116 CB ASP A 15 -15.992 -0.382 0.066 1.00 0.00 C ATOM 117 CG ASP A 15 -16.555 -1.665 0.646 1.00 0.00 C ATOM 118 OD1 ASP A 15 -15.766 -2.602 0.890 1.00 0.00 O ATOM 119 OD2 ASP A 15 -17.784 -1.733 0.855 1.00 0.00 O ATOM 0 H ASP A 15 -15.323 1.362 1.671 1.00 0.00 H new ATOM 0 HA ASP A 15 -14.148 -1.044 0.962 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -16.592 0.462 0.407 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.072 -0.412 -1.021 1.00 0.00 H new ATOM 124 N VAL A 16 -13.465 1.348 -1.129 1.00 0.00 N ATOM 125 CA VAL A 16 -12.678 1.693 -2.307 1.00 0.00 C ATOM 126 C VAL A 16 -11.188 1.456 -2.073 1.00 0.00 C ATOM 127 O VAL A 16 -10.507 0.867 -2.908 1.00 0.00 O ATOM 128 CB VAL A 16 -12.905 3.160 -2.731 1.00 0.00 C ATOM 129 CG1 VAL A 16 -12.290 4.123 -1.725 1.00 0.00 C ATOM 130 CG2 VAL A 16 -12.345 3.404 -4.124 1.00 0.00 C ATOM 0 H VAL A 16 -13.819 2.149 -0.606 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.017 1.039 -3.111 1.00 0.00 H new ATOM 0 HB VAL A 16 -13.979 3.344 -2.754 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -12.465 5.149 -2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -12.747 3.968 -0.747 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.217 3.942 -1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -12.514 4.443 -4.407 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.275 3.196 -4.128 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -12.845 2.748 -4.837 1.00 0.00 H new ATOM 140 N SER A 17 -10.686 1.919 -0.933 1.00 0.00 N ATOM 141 CA SER A 17 -9.276 1.756 -0.597 1.00 0.00 C ATOM 142 C SER A 17 -8.886 0.280 -0.532 1.00 0.00 C ATOM 143 O SER A 17 -7.707 -0.063 -0.619 1.00 0.00 O ATOM 144 CB SER A 17 -8.970 2.434 0.740 1.00 0.00 C ATOM 145 OG SER A 17 -10.079 2.354 1.619 1.00 0.00 O ATOM 0 H SER A 17 -11.234 2.410 -0.227 1.00 0.00 H new ATOM 0 HA SER A 17 -8.689 2.228 -1.385 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.102 1.962 1.201 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.711 3.479 0.570 1.00 0.00 H new ATOM 0 HG SER A 17 -10.560 1.515 1.463 1.00 0.00 H new ATOM 151 N SER A 18 -9.881 -0.588 -0.370 1.00 0.00 N ATOM 152 CA SER A 18 -9.637 -2.023 -0.282 1.00 0.00 C ATOM 153 C SER A 18 -9.080 -2.584 -1.590 1.00 0.00 C ATOM 154 O SER A 18 -8.084 -3.307 -1.587 1.00 0.00 O ATOM 155 CB SER A 18 -10.927 -2.757 0.087 1.00 0.00 C ATOM 156 OG SER A 18 -11.052 -2.894 1.492 1.00 0.00 O ATOM 0 H SER A 18 -10.863 -0.322 -0.297 1.00 0.00 H new ATOM 0 HA SER A 18 -8.891 -2.181 0.497 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.785 -2.211 -0.306 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.935 -3.742 -0.380 1.00 0.00 H new ATOM 0 HG SER A 18 -11.885 -3.365 1.702 1.00 0.00 H new ATOM 162 N TYR A 19 -9.734 -2.265 -2.703 1.00 0.00 N ATOM 163 CA TYR A 19 -9.301 -2.762 -4.006 1.00 0.00 C ATOM 164 C TYR A 19 -7.868 -2.331 -4.324 1.00 0.00 C ATOM 165 O TYR A 19 -7.194 -2.956 -5.142 1.00 0.00 O ATOM 166 CB TYR A 19 -10.270 -2.304 -5.110 1.00 0.00 C ATOM 167 CG TYR A 19 -9.925 -0.976 -5.757 1.00 0.00 C ATOM 168 CD1 TYR A 19 -8.864 -0.868 -6.649 1.00 0.00 C ATOM 169 CD2 TYR A 19 -10.667 0.165 -5.481 1.00 0.00 C ATOM 170 CE1 TYR A 19 -8.553 0.339 -7.245 1.00 0.00 C ATOM 171 CE2 TYR A 19 -10.361 1.376 -6.072 1.00 0.00 C ATOM 172 CZ TYR A 19 -9.303 1.458 -6.953 1.00 0.00 C ATOM 173 OH TYR A 19 -8.997 2.662 -7.545 1.00 0.00 O ATOM 0 H TYR A 19 -10.561 -1.668 -2.730 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.313 -3.851 -3.967 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -10.303 -3.070 -5.884 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -11.272 -2.235 -4.687 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.273 -1.742 -6.880 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -11.497 0.105 -4.793 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.726 0.405 -7.936 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.947 2.254 -5.845 1.00 0.00 H new ATOM 0 HH TYR A 19 -9.623 3.349 -7.233 1.00 0.00 H new ATOM 183 N LEU A 20 -7.407 -1.266 -3.677 1.00 0.00 N ATOM 184 CA LEU A 20 -6.055 -0.768 -3.903 1.00 0.00 C ATOM 185 C LEU A 20 -5.033 -1.593 -3.128 1.00 0.00 C ATOM 186 O LEU A 20 -5.155 -1.773 -1.917 1.00 0.00 O ATOM 187 CB LEU A 20 -5.952 0.703 -3.496 1.00 0.00 C ATOM 188 CG LEU A 20 -6.694 1.681 -4.411 1.00 0.00 C ATOM 189 CD1 LEU A 20 -7.989 2.140 -3.760 1.00 0.00 C ATOM 190 CD2 LEU A 20 -5.812 2.875 -4.747 1.00 0.00 C ATOM 0 H LEU A 20 -7.947 -0.733 -2.995 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.838 -0.859 -4.967 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.339 0.812 -2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.899 0.984 -3.467 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.939 1.165 -5.339 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.504 2.835 -4.424 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.628 1.277 -3.572 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.765 2.638 -2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.357 3.558 -5.398 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.535 3.392 -3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.911 2.531 -5.255 1.00 0.00 H new ATOM 261 N LYS A 26 5.312 -0.282 -1.861 1.00 0.00 N ATOM 262 CA LYS A 26 6.464 0.619 -1.888 1.00 0.00 C ATOM 263 C LYS A 26 6.787 1.164 -0.498 1.00 0.00 C ATOM 264 O LYS A 26 7.934 1.498 -0.207 1.00 0.00 O ATOM 265 CB LYS A 26 6.203 1.780 -2.849 1.00 0.00 C ATOM 266 CG LYS A 26 6.140 1.359 -4.308 1.00 0.00 C ATOM 267 CD LYS A 26 7.512 1.409 -4.963 1.00 0.00 C ATOM 268 CE LYS A 26 7.803 0.139 -5.746 1.00 0.00 C ATOM 269 NZ LYS A 26 7.553 -1.060 -4.951 1.00 0.00 N ATOM 0 HA LYS A 26 7.323 0.044 -2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.264 2.261 -2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.990 2.525 -2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.739 0.348 -4.379 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.454 2.013 -4.847 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.567 2.269 -5.630 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.276 1.549 -4.199 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.184 0.116 -6.643 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.842 0.146 -6.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.130 -1.845 -5.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.804 -0.877 -3.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.546 -1.313 -5.012 1.00 0.00 H new ATOM 281 N GLU A 27 5.770 1.253 0.356 1.00 0.00 N ATOM 282 CA GLU A 27 5.946 1.763 1.715 1.00 0.00 C ATOM 283 C GLU A 27 7.193 1.180 2.382 1.00 0.00 C ATOM 284 O GLU A 27 7.801 1.820 3.241 1.00 0.00 O ATOM 285 CB GLU A 27 4.712 1.445 2.561 1.00 0.00 C ATOM 286 CG GLU A 27 3.547 2.392 2.319 1.00 0.00 C ATOM 287 CD GLU A 27 2.835 2.780 3.600 1.00 0.00 C ATOM 288 OE1 GLU A 27 3.460 3.455 4.445 1.00 0.00 O ATOM 289 OE2 GLU A 27 1.653 2.409 3.758 1.00 0.00 O ATOM 0 H GLU A 27 4.814 0.978 0.131 1.00 0.00 H new ATOM 0 HA GLU A 27 6.075 2.843 1.646 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.390 0.425 2.350 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.986 1.481 3.615 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.912 3.292 1.824 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.836 1.921 1.641 1.00 0.00 H new ATOM 296 N PHE A 28 7.569 -0.035 1.989 1.00 0.00 N ATOM 297 CA PHE A 28 8.741 -0.689 2.562 1.00 0.00 C ATOM 298 C PHE A 28 10.018 0.080 2.228 1.00 0.00 C ATOM 299 O PHE A 28 10.894 0.244 3.076 1.00 0.00 O ATOM 300 CB PHE A 28 8.841 -2.144 2.075 1.00 0.00 C ATOM 301 CG PHE A 28 9.479 -2.310 0.720 1.00 0.00 C ATOM 302 CD1 PHE A 28 10.850 -2.169 0.560 1.00 0.00 C ATOM 303 CD2 PHE A 28 8.708 -2.612 -0.391 1.00 0.00 C ATOM 304 CE1 PHE A 28 11.437 -2.325 -0.682 1.00 0.00 C ATOM 305 CE2 PHE A 28 9.290 -2.769 -1.635 1.00 0.00 C ATOM 306 CZ PHE A 28 10.656 -2.624 -1.781 1.00 0.00 C ATOM 0 H PHE A 28 7.082 -0.583 1.280 1.00 0.00 H new ATOM 0 HA PHE A 28 8.627 -0.695 3.646 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.412 -2.719 2.804 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.839 -2.573 2.045 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.466 -1.935 1.416 1.00 0.00 H new ATOM 0 HD2 PHE A 28 7.639 -2.726 -0.284 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.505 -2.213 -0.793 1.00 0.00 H new ATOM 0 HE2 PHE A 28 8.677 -3.005 -2.492 1.00 0.00 H new ATOM 0 HZ PHE A 28 11.112 -2.744 -2.753 1.00 0.00 H new ATOM 316 N ILE A 29 10.120 0.546 0.986 1.00 0.00 N ATOM 317 CA ILE A 29 11.293 1.292 0.542 1.00 0.00 C ATOM 318 C ILE A 29 11.660 2.396 1.532 1.00 0.00 C ATOM 319 O ILE A 29 12.828 2.757 1.669 1.00 0.00 O ATOM 320 CB ILE A 29 11.072 1.911 -0.856 1.00 0.00 C ATOM 321 CG1 ILE A 29 12.399 2.405 -1.435 1.00 0.00 C ATOM 322 CG2 ILE A 29 10.059 3.048 -0.792 1.00 0.00 C ATOM 323 CD1 ILE A 29 12.281 2.934 -2.848 1.00 0.00 C ATOM 0 H ILE A 29 9.405 0.420 0.270 1.00 0.00 H new ATOM 0 HA ILE A 29 12.116 0.579 0.487 1.00 0.00 H new ATOM 0 HB ILE A 29 10.672 1.139 -1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.796 3.191 -0.793 1.00 0.00 H new ATOM 0 HG13 ILE A 29 13.120 1.587 -1.421 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.920 3.468 -1.788 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.107 2.667 -0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.425 3.824 -0.119 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.259 3.267 -3.195 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.913 2.144 -3.503 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.585 3.773 -2.866 1.00 0.00 H new ATOM 335 N ALA A 30 10.655 2.923 2.222 1.00 0.00 N ATOM 336 CA ALA A 30 10.870 3.983 3.199 1.00 0.00 C ATOM 337 C ALA A 30 11.626 3.467 4.420 1.00 0.00 C ATOM 338 O ALA A 30 12.312 4.227 5.103 1.00 0.00 O ATOM 339 CB ALA A 30 9.540 4.590 3.619 1.00 0.00 C ATOM 0 H ALA A 30 9.682 2.633 2.122 1.00 0.00 H new ATOM 0 HA ALA A 30 11.480 4.755 2.729 1.00 0.00 H new ATOM 0 HB1 ALA A 30 9.715 5.380 4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.038 5.007 2.746 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.912 3.818 4.064 1.00 0.00 H new ATOM 345 N TRP A 31 11.495 2.172 4.692 1.00 0.00 N ATOM 346 CA TRP A 31 12.166 1.562 5.834 1.00 0.00 C ATOM 347 C TRP A 31 13.675 1.472 5.596 1.00 0.00 C ATOM 348 O TRP A 31 14.466 2.029 6.357 1.00 0.00 O ATOM 349 CB TRP A 31 11.563 0.174 6.125 1.00 0.00 C ATOM 350 CG TRP A 31 12.550 -0.959 6.088 1.00 0.00 C ATOM 351 CD1 TRP A 31 13.611 -1.151 6.927 1.00 0.00 C ATOM 352 CD2 TRP A 31 12.568 -2.051 5.162 1.00 0.00 C ATOM 353 NE1 TRP A 31 14.290 -2.291 6.575 1.00 0.00 N ATOM 354 CE2 TRP A 31 13.668 -2.862 5.496 1.00 0.00 C ATOM 355 CE3 TRP A 31 11.761 -2.423 4.082 1.00 0.00 C ATOM 356 CZ2 TRP A 31 13.982 -4.019 4.789 1.00 0.00 C ATOM 357 CZ3 TRP A 31 12.073 -3.573 3.382 1.00 0.00 C ATOM 358 CH2 TRP A 31 13.176 -4.359 3.738 1.00 0.00 C ATOM 0 H TRP A 31 10.932 1.527 4.138 1.00 0.00 H new ATOM 0 HA TRP A 31 12.009 2.193 6.709 1.00 0.00 H new ATOM 0 HB2 TRP A 31 11.092 0.196 7.108 1.00 0.00 H new ATOM 0 HB3 TRP A 31 10.775 -0.024 5.399 1.00 0.00 H new ATOM 0 HD1 TRP A 31 13.877 -0.501 7.747 1.00 0.00 H new ATOM 0 HE1 TRP A 31 15.122 -2.654 7.041 1.00 0.00 H new ATOM 0 HE3 TRP A 31 10.909 -1.822 3.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 14.832 -4.627 5.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 11.456 -3.870 2.547 1.00 0.00 H new ATOM 0 HH2 TRP A 31 13.394 -5.252 3.171 1.00 0.00 H new ATOM 369 N LEU A 32 14.066 0.763 4.542 1.00 0.00 N ATOM 370 CA LEU A 32 15.479 0.597 4.217 1.00 0.00 C ATOM 371 C LEU A 32 16.154 1.946 3.981 1.00 0.00 C ATOM 372 O LEU A 32 17.282 2.168 4.420 1.00 0.00 O ATOM 373 CB LEU A 32 15.648 -0.304 2.989 1.00 0.00 C ATOM 374 CG LEU A 32 14.720 0.007 1.813 1.00 0.00 C ATOM 375 CD1 LEU A 32 15.439 0.859 0.779 1.00 0.00 C ATOM 376 CD2 LEU A 32 14.209 -1.280 1.184 1.00 0.00 C ATOM 0 H LEU A 32 13.427 0.295 3.900 1.00 0.00 H new ATOM 0 HA LEU A 32 15.963 0.121 5.070 1.00 0.00 H new ATOM 0 HB2 LEU A 32 16.680 -0.230 2.645 1.00 0.00 H new ATOM 0 HB3 LEU A 32 15.487 -1.338 3.293 1.00 0.00 H new ATOM 0 HG LEU A 32 13.865 0.570 2.187 1.00 0.00 H new ATOM 0 HD11 LEU A 32 14.764 1.071 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.757 1.796 1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 32 16.312 0.322 0.409 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.550 -1.040 0.349 1.00 0.00 H new ATOM 0 HD22 LEU A 32 15.053 -1.869 0.823 1.00 0.00 H new ATOM 0 HD23 LEU A 32 13.657 -1.855 1.928 1.00 0.00 H new ATOM 388 N VAL A 33 15.460 2.847 3.292 1.00 0.00 N ATOM 389 CA VAL A 33 16.005 4.172 3.012 1.00 0.00 C ATOM 390 C VAL A 33 16.275 4.933 4.308 1.00 0.00 C ATOM 391 O VAL A 33 17.162 5.785 4.366 1.00 0.00 O ATOM 392 CB VAL A 33 15.051 5.001 2.125 1.00 0.00 C ATOM 393 CG1 VAL A 33 15.582 6.414 1.928 1.00 0.00 C ATOM 394 CG2 VAL A 33 14.842 4.316 0.783 1.00 0.00 C ATOM 0 H VAL A 33 14.524 2.686 2.919 1.00 0.00 H new ATOM 0 HA VAL A 33 16.942 4.025 2.476 1.00 0.00 H new ATOM 0 HB VAL A 33 14.089 5.069 2.632 1.00 0.00 H new ATOM 0 HG11 VAL A 33 14.892 6.978 1.300 1.00 0.00 H new ATOM 0 HG12 VAL A 33 15.676 6.906 2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 33 16.559 6.372 1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 33 14.167 4.914 0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 33 15.800 4.214 0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 33 14.409 3.329 0.942 1.00 0.00 H new ATOM 404 N ARG A 34 15.506 4.620 5.346 1.00 0.00 N ATOM 405 CA ARG A 34 15.663 5.274 6.639 1.00 0.00 C ATOM 406 C ARG A 34 17.068 5.060 7.194 1.00 0.00 C ATOM 407 O ARG A 34 17.727 6.007 7.623 1.00 0.00 O ATOM 408 CB ARG A 34 14.625 4.746 7.631 1.00 0.00 C ATOM 409 CG ARG A 34 14.110 5.802 8.595 1.00 0.00 C ATOM 410 CD ARG A 34 12.823 6.435 8.093 1.00 0.00 C ATOM 411 NE ARG A 34 11.674 5.549 8.268 1.00 0.00 N ATOM 412 CZ ARG A 34 10.409 5.963 8.245 1.00 0.00 C ATOM 413 NH1 ARG A 34 10.125 7.246 8.058 1.00 0.00 N ATOM 414 NH2 ARG A 34 9.423 5.091 8.411 1.00 0.00 N ATOM 0 H ARG A 34 14.768 3.917 5.316 1.00 0.00 H new ATOM 0 HA ARG A 34 15.509 6.344 6.496 1.00 0.00 H new ATOM 0 HB2 ARG A 34 13.783 4.331 7.076 1.00 0.00 H new ATOM 0 HB3 ARG A 34 15.064 3.928 8.202 1.00 0.00 H new ATOM 0 HG2 ARG A 34 13.938 5.351 9.572 1.00 0.00 H new ATOM 0 HG3 ARG A 34 14.868 6.574 8.729 1.00 0.00 H new ATOM 0 HD2 ARG A 34 12.646 7.369 8.627 1.00 0.00 H new ATOM 0 HD3 ARG A 34 12.930 6.686 7.038 1.00 0.00 H new ATOM 0 HE ARG A 34 11.852 4.556 8.416 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.878 7.922 7.931 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.153 7.556 8.042 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.634 4.104 8.556 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.454 5.408 8.393 1.00 0.00 H new