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 Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -73:sc= 0.094 USER MOD Single : A 18 SER OG : rot 180:sc= -0.346 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= 0.371 (180deg=0.303) USER MOD ----------------------------------------------------------------- ATOM 67 N PHE A 12 -16.145 -0.939 -2.299 1.00 0.00 N ATOM 68 CA PHE A 12 -14.772 -0.575 -2.629 1.00 0.00 C ATOM 69 C PHE A 12 -14.719 0.366 -3.829 1.00 0.00 C ATOM 70 O PHE A 12 -13.882 1.265 -3.879 1.00 0.00 O ATOM 71 CB PHE A 12 -13.943 -1.829 -2.912 1.00 0.00 C ATOM 72 CG PHE A 12 -14.469 -2.653 -4.052 1.00 0.00 C ATOM 73 CD1 PHE A 12 -15.492 -3.565 -3.850 1.00 0.00 C ATOM 74 CD2 PHE A 12 -13.938 -2.517 -5.324 1.00 0.00 C ATOM 75 CE1 PHE A 12 -15.977 -4.326 -4.897 1.00 0.00 C ATOM 76 CE2 PHE A 12 -14.419 -3.275 -6.375 1.00 0.00 C ATOM 77 CZ PHE A 12 -15.439 -4.181 -6.161 1.00 0.00 C ATOM 0 HA PHE A 12 -14.351 -0.053 -1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.917 -1.534 -3.131 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.913 -2.445 -2.013 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.915 -3.683 -2.863 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -13.139 -1.811 -5.497 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.776 -5.033 -4.727 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.998 -3.159 -7.363 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.815 -4.775 -6.981 1.00 0.00 H new ATOM 87 N THR A 13 -15.612 0.150 -4.796 1.00 0.00 N ATOM 88 CA THR A 13 -15.669 0.974 -6.007 1.00 0.00 C ATOM 89 C THR A 13 -15.338 2.439 -5.717 1.00 0.00 C ATOM 90 O THR A 13 -14.706 3.113 -6.531 1.00 0.00 O ATOM 91 CB THR A 13 -17.056 0.875 -6.645 1.00 0.00 C ATOM 92 OG1 THR A 13 -17.160 1.747 -7.757 1.00 0.00 O ATOM 93 CG2 THR A 13 -18.179 1.214 -5.690 1.00 0.00 C ATOM 0 H THR A 13 -16.310 -0.593 -4.764 1.00 0.00 H new ATOM 0 HA THR A 13 -14.917 0.592 -6.698 1.00 0.00 H new ATOM 0 HB THR A 13 -17.161 -0.167 -6.949 1.00 0.00 H new ATOM 0 HG1 THR A 13 -18.053 1.668 -8.152 1.00 0.00 H new ATOM 0 HG21 THR A 13 -19.135 1.124 -6.206 1.00 0.00 H new ATOM 0 HG22 THR A 13 -18.157 0.527 -4.844 1.00 0.00 H new ATOM 0 HG23 THR A 13 -18.055 2.236 -5.331 1.00 0.00 H new ATOM 101 N SER A 14 -15.764 2.922 -4.555 1.00 0.00 N ATOM 102 CA SER A 14 -15.508 4.303 -4.161 1.00 0.00 C ATOM 103 C SER A 14 -14.193 4.417 -3.394 1.00 0.00 C ATOM 104 O SER A 14 -13.399 5.327 -3.632 1.00 0.00 O ATOM 105 CB SER A 14 -16.659 4.833 -3.303 1.00 0.00 C ATOM 106 OG SER A 14 -17.907 4.355 -3.774 1.00 0.00 O ATOM 0 H SER A 14 -16.288 2.378 -3.869 1.00 0.00 H new ATOM 0 HA SER A 14 -15.432 4.904 -5.067 1.00 0.00 H new ATOM 0 HB2 SER A 14 -16.516 4.526 -2.267 1.00 0.00 H new ATOM 0 HB3 SER A 14 -16.655 5.923 -3.316 1.00 0.00 H new ATOM 0 HG SER A 14 -18.626 4.706 -3.208 1.00 0.00 H new ATOM 112 N ASP A 15 -13.973 3.486 -2.471 1.00 0.00 N ATOM 113 CA ASP A 15 -12.758 3.475 -1.661 1.00 0.00 C ATOM 114 C ASP A 15 -11.523 3.180 -2.511 1.00 0.00 C ATOM 115 O ASP A 15 -10.399 3.468 -2.104 1.00 0.00 O ATOM 116 CB ASP A 15 -12.879 2.438 -0.543 1.00 0.00 C ATOM 117 CG ASP A 15 -14.030 2.733 0.398 1.00 0.00 C ATOM 118 OD1 ASP A 15 -15.022 3.346 -0.050 1.00 0.00 O ATOM 119 OD2 ASP A 15 -13.941 2.350 1.584 1.00 0.00 O ATOM 0 H ASP A 15 -14.622 2.727 -2.264 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.640 4.467 -1.224 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -13.016 1.450 -0.982 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -11.948 2.409 0.024 1.00 0.00 H new ATOM 124 N VAL A 16 -11.736 2.598 -3.690 1.00 0.00 N ATOM 125 CA VAL A 16 -10.640 2.255 -4.594 1.00 0.00 C ATOM 126 C VAL A 16 -9.627 3.393 -4.725 1.00 0.00 C ATOM 127 O VAL A 16 -8.457 3.160 -5.028 1.00 0.00 O ATOM 128 CB VAL A 16 -11.168 1.883 -5.994 1.00 0.00 C ATOM 129 CG1 VAL A 16 -10.020 1.543 -6.934 1.00 0.00 C ATOM 130 CG2 VAL A 16 -12.148 0.723 -5.899 1.00 0.00 C ATOM 0 H VAL A 16 -12.661 2.353 -4.042 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.138 1.393 -4.155 1.00 0.00 H new ATOM 0 HB VAL A 16 -11.693 2.746 -6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -10.418 1.284 -7.915 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.358 2.404 -7.027 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.461 0.697 -6.534 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -12.512 0.472 -6.895 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.646 -0.143 -5.467 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -12.989 1.008 -5.267 1.00 0.00 H new ATOM 140 N SER A 17 -10.076 4.621 -4.498 1.00 0.00 N ATOM 141 CA SER A 17 -9.196 5.779 -4.596 1.00 0.00 C ATOM 142 C SER A 17 -8.521 6.069 -3.257 1.00 0.00 C ATOM 143 O SER A 17 -7.398 6.567 -3.212 1.00 0.00 O ATOM 144 CB SER A 17 -9.984 7.005 -5.058 1.00 0.00 C ATOM 145 OG SER A 17 -10.992 7.347 -4.122 1.00 0.00 O ATOM 0 H SER A 17 -11.040 4.841 -4.246 1.00 0.00 H new ATOM 0 HA SER A 17 -8.422 5.553 -5.330 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.306 7.848 -5.191 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.438 6.805 -6.029 1.00 0.00 H new ATOM 0 HG SER A 17 -11.723 6.696 -4.176 1.00 0.00 H new ATOM 151 N SER A 18 -9.221 5.770 -2.169 1.00 0.00 N ATOM 152 CA SER A 18 -8.696 6.010 -0.829 1.00 0.00 C ATOM 153 C SER A 18 -7.937 4.803 -0.273 1.00 0.00 C ATOM 154 O SER A 18 -7.160 4.939 0.671 1.00 0.00 O ATOM 155 CB SER A 18 -9.835 6.384 0.120 1.00 0.00 C ATOM 156 OG SER A 18 -10.889 5.440 0.050 1.00 0.00 O ATOM 0 H SER A 18 -10.155 5.360 -2.188 1.00 0.00 H new ATOM 0 HA SER A 18 -7.987 6.835 -0.905 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.458 6.438 1.141 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.213 7.375 -0.133 1.00 0.00 H new ATOM 0 HG SER A 18 -11.604 5.701 0.667 1.00 0.00 H new ATOM 162 N TYR A 19 -8.183 3.618 -0.832 1.00 0.00 N ATOM 163 CA TYR A 19 -7.530 2.405 -0.341 1.00 0.00 C ATOM 164 C TYR A 19 -6.150 2.197 -0.966 1.00 0.00 C ATOM 165 O TYR A 19 -5.316 1.481 -0.412 1.00 0.00 O ATOM 166 CB TYR A 19 -8.420 1.176 -0.591 1.00 0.00 C ATOM 167 CG TYR A 19 -8.179 0.476 -1.914 1.00 0.00 C ATOM 168 CD1 TYR A 19 -8.005 1.196 -3.087 1.00 0.00 C ATOM 169 CD2 TYR A 19 -8.120 -0.911 -1.981 1.00 0.00 C ATOM 170 CE1 TYR A 19 -7.780 0.554 -4.292 1.00 0.00 C ATOM 171 CE2 TYR A 19 -7.895 -1.559 -3.180 1.00 0.00 C ATOM 172 CZ TYR A 19 -7.725 -0.822 -4.332 1.00 0.00 C ATOM 173 OH TYR A 19 -7.500 -1.464 -5.528 1.00 0.00 O ATOM 0 H TYR A 19 -8.821 3.473 -1.615 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.385 2.530 0.732 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.263 0.461 0.216 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -9.464 1.485 -0.544 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.046 2.275 -3.059 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.252 -1.492 -1.080 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.648 1.129 -5.197 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.853 -2.638 -3.214 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.490 -2.433 -5.382 1.00 0.00 H new ATOM 183 N LEU A 20 -5.910 2.814 -2.120 1.00 0.00 N ATOM 184 CA LEU A 20 -4.626 2.673 -2.803 1.00 0.00 C ATOM 185 C LEU A 20 -3.463 2.930 -1.849 1.00 0.00 C ATOM 186 O LEU A 20 -3.639 3.522 -0.784 1.00 0.00 O ATOM 187 CB LEU A 20 -4.543 3.624 -3.999 1.00 0.00 C ATOM 188 CG LEU A 20 -5.096 5.028 -3.757 1.00 0.00 C ATOM 189 CD1 LEU A 20 -4.018 5.937 -3.190 1.00 0.00 C ATOM 190 CD2 LEU A 20 -5.661 5.600 -5.048 1.00 0.00 C ATOM 0 H LEU A 20 -6.582 3.413 -2.600 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.554 1.647 -3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.500 3.710 -4.302 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.082 3.178 -4.835 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.902 4.964 -3.026 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.431 6.932 -3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.660 5.531 -2.244 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.189 6.001 -3.894 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.052 6.600 -4.862 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.872 5.652 -5.799 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.464 4.958 -5.410 1.00 0.00 H new ATOM 261 N LYS A 26 3.127 -2.229 1.621 1.00 0.00 N ATOM 262 CA LYS A 26 4.016 -1.150 1.200 1.00 0.00 C ATOM 263 C LYS A 26 4.954 -0.733 2.330 1.00 0.00 C ATOM 264 O LYS A 26 6.032 -0.196 2.084 1.00 0.00 O ATOM 265 CB LYS A 26 3.203 0.057 0.724 1.00 0.00 C ATOM 266 CG LYS A 26 2.418 -0.198 -0.556 1.00 0.00 C ATOM 267 CD LYS A 26 3.286 -0.830 -1.633 1.00 0.00 C ATOM 268 CE LYS A 26 3.116 -2.340 -1.663 1.00 0.00 C ATOM 269 NZ LYS A 26 4.215 -3.005 -2.356 1.00 0.00 N ATOM 0 HA LYS A 26 4.621 -1.521 0.373 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.510 0.350 1.512 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.878 0.898 0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.573 -0.852 -0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.008 0.742 -0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.024 -0.413 -2.605 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.332 -0.583 -1.452 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.051 -2.717 -0.642 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.175 -2.588 -2.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.938 -3.979 -2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.438 -2.487 -3.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.053 -3.023 -1.741 1.00 0.00 H new ATOM 281 N GLU A 27 4.539 -0.985 3.570 1.00 0.00 N ATOM 282 CA GLU A 27 5.344 -0.637 4.738 1.00 0.00 C ATOM 283 C GLU A 27 6.806 -1.040 4.547 1.00 0.00 C ATOM 284 O GLU A 27 7.708 -0.416 5.106 1.00 0.00 O ATOM 285 CB GLU A 27 4.776 -1.309 5.991 1.00 0.00 C ATOM 286 CG GLU A 27 4.035 -0.351 6.911 1.00 0.00 C ATOM 287 CD GLU A 27 4.532 -0.411 8.342 1.00 0.00 C ATOM 288 OE1 GLU A 27 5.750 -0.237 8.556 1.00 0.00 O ATOM 289 OE2 GLU A 27 3.702 -0.630 9.250 1.00 0.00 O ATOM 0 H GLU A 27 3.648 -1.430 3.791 1.00 0.00 H new ATOM 0 HA GLU A 27 5.304 0.445 4.860 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.098 -2.108 5.690 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.591 -1.775 6.545 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.146 0.666 6.535 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.970 -0.584 6.890 1.00 0.00 H new ATOM 296 N PHE A 28 7.035 -2.085 3.756 1.00 0.00 N ATOM 297 CA PHE A 28 8.390 -2.559 3.499 1.00 0.00 C ATOM 298 C PHE A 28 9.197 -1.505 2.742 1.00 0.00 C ATOM 299 O PHE A 28 10.381 -1.302 3.010 1.00 0.00 O ATOM 300 CB PHE A 28 8.355 -3.884 2.717 1.00 0.00 C ATOM 301 CG PHE A 28 8.170 -3.729 1.229 1.00 0.00 C ATOM 302 CD1 PHE A 28 9.188 -3.217 0.440 1.00 0.00 C ATOM 303 CD2 PHE A 28 6.982 -4.098 0.623 1.00 0.00 C ATOM 304 CE1 PHE A 28 9.023 -3.075 -0.923 1.00 0.00 C ATOM 305 CE2 PHE A 28 6.810 -3.959 -0.741 1.00 0.00 C ATOM 306 CZ PHE A 28 7.832 -3.445 -1.515 1.00 0.00 C ATOM 0 H PHE A 28 6.303 -2.617 3.285 1.00 0.00 H new ATOM 0 HA PHE A 28 8.880 -2.737 4.456 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.284 -4.424 2.900 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.546 -4.501 3.108 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.122 -2.926 0.897 1.00 0.00 H new ATOM 0 HD2 PHE A 28 6.179 -4.500 1.224 1.00 0.00 H new ATOM 0 HE1 PHE A 28 9.825 -2.675 -1.526 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.878 -4.252 -1.201 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.700 -3.333 -2.581 1.00 0.00 H new ATOM 316 N ILE A 29 8.544 -0.841 1.792 1.00 0.00 N ATOM 317 CA ILE A 29 9.190 0.190 0.987 1.00 0.00 C ATOM 318 C ILE A 29 9.822 1.269 1.866 1.00 0.00 C ATOM 319 O ILE A 29 10.836 1.860 1.504 1.00 0.00 O ATOM 320 CB ILE A 29 8.186 0.838 0.004 1.00 0.00 C ATOM 321 CG1 ILE A 29 8.934 1.542 -1.126 1.00 0.00 C ATOM 322 CG2 ILE A 29 7.255 1.809 0.720 1.00 0.00 C ATOM 323 CD1 ILE A 29 8.021 2.142 -2.172 1.00 0.00 C ATOM 0 H ILE A 29 7.563 -1.000 1.561 1.00 0.00 H new ATOM 0 HA ILE A 29 9.980 -0.297 0.415 1.00 0.00 H new ATOM 0 HB ILE A 29 7.570 0.046 -0.422 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.556 2.331 -0.703 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.605 0.830 -1.606 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.563 2.247 0.001 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.693 1.276 1.487 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.843 2.600 1.185 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.620 2.626 -2.944 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.417 1.355 -2.622 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.368 2.879 -1.705 1.00 0.00 H new ATOM 335 N ALA A 30 9.216 1.519 3.021 1.00 0.00 N ATOM 336 CA ALA A 30 9.721 2.528 3.945 1.00 0.00 C ATOM 337 C ALA A 30 11.138 2.202 4.410 1.00 0.00 C ATOM 338 O ALA A 30 11.940 3.101 4.660 1.00 0.00 O ATOM 339 CB ALA A 30 8.791 2.659 5.142 1.00 0.00 C ATOM 0 H ALA A 30 8.375 1.038 3.340 1.00 0.00 H new ATOM 0 HA ALA A 30 9.755 3.479 3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 30 9.180 3.415 5.824 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.798 2.953 4.801 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.728 1.702 5.660 1.00 0.00 H new ATOM 345 N TRP A 31 11.439 0.914 4.530 1.00 0.00 N ATOM 346 CA TRP A 31 12.757 0.476 4.974 1.00 0.00 C ATOM 347 C TRP A 31 13.804 0.685 3.877 1.00 0.00 C ATOM 348 O TRP A 31 14.715 1.500 4.022 1.00 0.00 O ATOM 349 CB TRP A 31 12.697 -1.000 5.408 1.00 0.00 C ATOM 350 CG TRP A 31 13.841 -1.841 4.917 1.00 0.00 C ATOM 351 CD1 TRP A 31 15.144 -1.771 5.318 1.00 0.00 C ATOM 352 CD2 TRP A 31 13.780 -2.875 3.927 1.00 0.00 C ATOM 353 NE1 TRP A 31 15.897 -2.697 4.639 1.00 0.00 N ATOM 354 CE2 TRP A 31 15.083 -3.388 3.780 1.00 0.00 C ATOM 355 CE3 TRP A 31 12.752 -3.419 3.152 1.00 0.00 C ATOM 356 CZ2 TRP A 31 15.382 -4.416 2.889 1.00 0.00 C ATOM 357 CZ3 TRP A 31 13.051 -4.439 2.268 1.00 0.00 C ATOM 358 CH2 TRP A 31 14.357 -4.928 2.144 1.00 0.00 C ATOM 0 H TRP A 31 10.789 0.155 4.326 1.00 0.00 H new ATOM 0 HA TRP A 31 13.057 1.080 5.830 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.671 -1.045 6.497 1.00 0.00 H new ATOM 0 HB3 TRP A 31 11.764 -1.433 5.049 1.00 0.00 H new ATOM 0 HD1 TRP A 31 15.527 -1.087 6.061 1.00 0.00 H new ATOM 0 HE1 TRP A 31 16.899 -2.846 4.755 1.00 0.00 H new ATOM 0 HE3 TRP A 31 11.741 -3.049 3.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 16.388 -4.795 2.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 12.264 -4.866 1.663 1.00 0.00 H new ATOM 0 HH2 TRP A 31 14.559 -5.726 1.445 1.00 0.00 H new ATOM 369 N LEU A 32 13.675 -0.068 2.792 1.00 0.00 N ATOM 370 CA LEU A 32 14.616 0.020 1.680 1.00 0.00 C ATOM 371 C LEU A 32 14.721 1.442 1.134 1.00 0.00 C ATOM 372 O LEU A 32 15.820 1.931 0.871 1.00 0.00 O ATOM 373 CB LEU A 32 14.217 -0.942 0.556 1.00 0.00 C ATOM 374 CG LEU A 32 12.717 -1.048 0.274 1.00 0.00 C ATOM 375 CD1 LEU A 32 12.275 0.054 -0.674 1.00 0.00 C ATOM 376 CD2 LEU A 32 12.387 -2.416 -0.303 1.00 0.00 C ATOM 0 H LEU A 32 12.927 -0.748 2.657 1.00 0.00 H new ATOM 0 HA LEU A 32 15.595 -0.265 2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 32 14.719 -0.630 -0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 32 14.593 -1.935 0.802 1.00 0.00 H new ATOM 0 HG LEU A 32 12.176 -0.928 1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.205 -0.037 -0.864 1.00 0.00 H new ATOM 0 HD12 LEU A 32 12.483 1.025 -0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 32 12.819 -0.035 -1.614 1.00 0.00 H new ATOM 0 HD21 LEU A 32 11.317 -2.479 -0.500 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.936 -2.560 -1.233 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.671 -3.190 0.410 1.00 0.00 H new ATOM 388 N VAL A 33 13.581 2.101 0.955 1.00 0.00 N ATOM 389 CA VAL A 33 13.566 3.462 0.429 1.00 0.00 C ATOM 390 C VAL A 33 14.420 4.400 1.281 1.00 0.00 C ATOM 391 O VAL A 33 15.096 5.286 0.757 1.00 0.00 O ATOM 392 CB VAL A 33 12.129 4.018 0.333 1.00 0.00 C ATOM 393 CG1 VAL A 33 11.599 4.407 1.706 1.00 0.00 C ATOM 394 CG2 VAL A 33 12.081 5.202 -0.620 1.00 0.00 C ATOM 0 H VAL A 33 12.659 1.717 1.165 1.00 0.00 H new ATOM 0 HA VAL A 33 13.990 3.414 -0.574 1.00 0.00 H new ATOM 0 HB VAL A 33 11.486 3.231 -0.061 1.00 0.00 H new ATOM 0 HG11 VAL A 33 10.585 4.795 1.608 1.00 0.00 H new ATOM 0 HG12 VAL A 33 11.591 3.531 2.354 1.00 0.00 H new ATOM 0 HG13 VAL A 33 12.241 5.174 2.140 1.00 0.00 H new ATOM 0 HG21 VAL A 33 11.061 5.582 -0.677 1.00 0.00 H new ATOM 0 HG22 VAL A 33 12.742 5.989 -0.256 1.00 0.00 H new ATOM 0 HG23 VAL A 33 12.405 4.885 -1.611 1.00 0.00 H new ATOM 404 N ARG A 34 14.387 4.199 2.595 1.00 0.00 N ATOM 405 CA ARG A 34 15.160 5.028 3.515 1.00 0.00 C ATOM 406 C ARG A 34 16.438 4.315 3.948 1.00 0.00 C ATOM 407 O ARG A 34 17.527 4.623 3.464 1.00 0.00 O ATOM 408 CB ARG A 34 14.322 5.387 4.745 1.00 0.00 C ATOM 409 CG ARG A 34 13.162 6.320 4.443 1.00 0.00 C ATOM 410 CD ARG A 34 11.905 5.902 5.189 1.00 0.00 C ATOM 411 NE ARG A 34 11.084 7.049 5.569 1.00 0.00 N ATOM 412 CZ ARG A 34 9.798 6.962 5.901 1.00 0.00 C ATOM 413 NH1 ARG A 34 9.184 5.786 5.902 1.00 0.00 N ATOM 414 NH2 ARG A 34 9.124 8.054 6.233 1.00 0.00 N ATOM 0 H ARG A 34 13.834 3.470 3.047 1.00 0.00 H new ATOM 0 HA ARG A 34 15.434 5.944 2.992 1.00 0.00 H new ATOM 0 HB2 ARG A 34 13.933 4.470 5.189 1.00 0.00 H new ATOM 0 HB3 ARG A 34 14.967 5.853 5.490 1.00 0.00 H new ATOM 0 HG2 ARG A 34 13.431 7.339 4.722 1.00 0.00 H new ATOM 0 HG3 ARG A 34 12.966 6.324 3.371 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.319 5.229 4.563 1.00 0.00 H new ATOM 0 HD3 ARG A 34 12.183 5.344 6.083 1.00 0.00 H new ATOM 0 HE ARG A 34 11.522 7.970 5.581 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.698 4.942 5.647 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.198 5.726 6.157 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.591 8.961 6.234 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.138 7.987 6.487 1.00 0.00 H new