USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 hydrogens (2 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -14.778 -13.983 -7.118 1.00 0.00 N ATOM 2 CA TRP A 1 -14.856 -12.733 -6.343 1.00 0.00 C ATOM 3 C TRP A 1 -13.473 -12.277 -5.880 1.00 0.00 C ATOM 4 O TRP A 1 -12.878 -12.889 -4.995 1.00 0.00 O ATOM 5 CB TRP A 1 -15.847 -12.852 -5.185 1.00 0.00 C ATOM 6 CG TRP A 1 -15.827 -11.723 -4.203 1.00 0.00 C ATOM 7 CD1 TRP A 1 -16.364 -10.501 -4.411 1.00 0.00 C ATOM 8 CD2 TRP A 1 -15.205 -11.661 -2.880 1.00 0.00 C ATOM 9 NE1 TRP A 1 -16.126 -9.699 -3.318 1.00 0.00 N ATOM 10 CE2 TRP A 1 -15.418 -10.365 -2.342 1.00 0.00 C ATOM 11 CE3 TRP A 1 -14.497 -12.574 -2.074 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -14.947 -9.985 -1.078 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -14.022 -12.205 -0.805 1.00 0.00 C ATOM 14 CH2 TRP A 1 -14.246 -10.916 -0.304 1.00 0.00 C ATOM 0 H1 TRP A 1 -15.733 -14.266 -7.418 1.00 0.00 H new ATOM 0 H2 TRP A 1 -14.182 -13.835 -7.957 1.00 0.00 H new ATOM 0 H3 TRP A 1 -14.364 -14.732 -6.527 1.00 0.00 H new ATOM 0 HA TRP A 1 -15.239 -11.956 -7.004 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -16.853 -12.935 -5.597 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -15.645 -13.780 -4.650 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -16.899 -10.199 -5.300 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -16.436 -8.730 -3.240 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -14.316 -13.575 -2.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -15.123 -8.986 -0.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -13.478 -12.923 -0.209 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -13.880 -10.643 0.674 1.00 0.00 H new ATOM 27 N ASP A 2 -12.968 -11.197 -6.488 1.00 0.00 N ATOM 28 CA ASP A 2 -11.651 -10.641 -6.188 1.00 0.00 C ATOM 29 C ASP A 2 -11.537 -9.142 -6.506 1.00 0.00 C ATOM 30 O ASP A 2 -10.692 -8.742 -7.309 1.00 0.00 O ATOM 31 CB ASP A 2 -10.537 -11.459 -6.857 1.00 0.00 C ATOM 32 CG ASP A 2 -10.788 -11.757 -8.340 1.00 0.00 C ATOM 33 OD1 ASP A 2 -11.725 -11.171 -8.919 1.00 0.00 O ATOM 34 OD2 ASP A 2 -10.024 -12.583 -8.888 1.00 0.00 O1- ATOM 0 H ASP A 2 -13.471 -10.681 -7.210 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.521 -10.720 -5.109 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -9.595 -10.919 -6.760 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.421 -12.402 -6.322 1.00 0.00 H new ATOM 39 N PRO A 3 -12.380 -8.302 -5.885 1.00 0.00 N ATOM 40 CA PRO A 3 -12.467 -6.878 -6.185 1.00 0.00 C ATOM 41 C PRO A 3 -11.192 -6.120 -5.806 1.00 0.00 C ATOM 42 O PRO A 3 -10.948 -5.033 -6.330 1.00 0.00 O ATOM 43 CB PRO A 3 -13.662 -6.374 -5.371 1.00 0.00 C ATOM 44 CG PRO A 3 -13.708 -7.339 -4.189 1.00 0.00 C ATOM 45 CD PRO A 3 -13.321 -8.661 -4.841 1.00 0.00 C ATOM 0 HA PRO A 3 -12.589 -6.712 -7.255 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -13.522 -5.343 -5.045 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -14.585 -6.402 -5.950 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.010 -7.053 -3.402 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -14.699 -7.382 -3.736 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.869 -9.340 -4.118 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.193 -9.168 -5.253 1.00 0.00 H new ATOM 53 N TYR A 4 -10.374 -6.680 -4.909 1.00 0.00 N ATOM 54 CA TYR A 4 -9.101 -6.083 -4.523 1.00 0.00 C ATOM 55 C TYR A 4 -8.098 -7.073 -3.937 1.00 0.00 C ATOM 56 O TYR A 4 -6.903 -6.997 -4.223 1.00 0.00 O ATOM 57 CB TYR A 4 -9.315 -4.901 -3.573 1.00 0.00 C ATOM 58 CG TYR A 4 -10.277 -5.203 -2.445 1.00 0.00 C ATOM 59 CD1 TYR A 4 -9.814 -5.889 -1.313 1.00 0.00 C ATOM 60 CD2 TYR A 4 -11.622 -4.817 -2.529 1.00 0.00 C ATOM 61 CE1 TYR A 4 -10.695 -6.224 -0.278 1.00 0.00 C ATOM 62 CE2 TYR A 4 -12.510 -5.136 -1.491 1.00 0.00 C ATOM 63 CZ TYR A 4 -12.049 -5.842 -0.359 1.00 0.00 C ATOM 64 OH TYR A 4 -12.911 -6.155 0.648 1.00 0.00 O ATOM 0 H TYR A 4 -10.580 -7.559 -4.433 1.00 0.00 H new ATOM 0 HA TYR A 4 -8.655 -5.724 -5.450 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -8.354 -4.605 -3.152 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -9.690 -4.050 -4.142 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.771 -6.161 -1.239 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.975 -4.274 -3.393 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.338 -6.774 0.580 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.547 -4.841 -1.558 1.00 0.00 H new ATOM 0 HH TYR A 4 -13.804 -5.816 0.431 1.00 0.00 H new ATOM 74 N PHE A 5 -8.600 -8.004 -3.120 1.00 0.00 N ATOM 75 CA PHE A 5 -7.812 -9.068 -2.517 1.00 0.00 C ATOM 76 C PHE A 5 -8.536 -10.386 -2.286 1.00 0.00 C ATOM 77 O PHE A 5 -8.074 -11.420 -2.752 1.00 0.00 O ATOM 78 CB PHE A 5 -7.050 -8.610 -1.276 1.00 0.00 C ATOM 79 CG PHE A 5 -5.731 -7.923 -1.551 1.00 0.00 C ATOM 80 CD1 PHE A 5 -4.640 -8.689 -1.983 1.00 0.00 C ATOM 81 CD2 PHE A 5 -5.583 -6.539 -1.364 1.00 0.00 C ATOM 82 CE1 PHE A 5 -3.394 -8.086 -2.196 1.00 0.00 C ATOM 83 CE2 PHE A 5 -4.339 -5.932 -1.596 1.00 0.00 C ATOM 84 CZ PHE A 5 -3.241 -6.705 -2.007 1.00 0.00 C ATOM 0 H PHE A 5 -9.585 -8.034 -2.858 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.082 -9.300 -3.292 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.685 -7.929 -0.709 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.865 -9.477 -0.641 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.760 -9.749 -2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.424 -5.943 -1.042 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.550 -8.685 -2.506 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.226 -4.867 -1.458 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.282 -6.238 -2.177 1.00 0.00 H new ATOM 94 N ALA A 6 -9.664 -10.353 -1.569 1.00 0.00 N ATOM 95 CA ALA A 6 -10.478 -11.530 -1.292 1.00 0.00 C ATOM 96 C ALA A 6 -9.692 -12.714 -0.712 1.00 0.00 C ATOM 97 O ALA A 6 -10.151 -13.853 -0.795 1.00 0.00 O ATOM 98 CB ALA A 6 -11.224 -11.940 -2.555 1.00 0.00 C ATOM 0 H ALA A 6 -10.038 -9.496 -1.162 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.184 -11.246 -0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.833 -12.820 -2.348 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.867 -11.122 -2.880 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -10.507 -12.172 -3.342 1.00 0.00 H new ATOM 104 N GLY A 7 -8.516 -12.469 -0.122 1.00 0.00 N ATOM 105 CA GLY A 7 -7.718 -13.536 0.462 1.00 0.00 C ATOM 106 C GLY A 7 -6.555 -13.988 -0.425 1.00 0.00 C ATOM 107 O GLY A 7 -5.785 -14.863 -0.029 1.00 0.00 O ATOM 0 H GLY A 7 -8.102 -11.540 -0.040 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.323 -13.200 1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.363 -14.391 0.665 1.00 0.00 H new ATOM 111 N VAL A 8 -6.410 -13.410 -1.618 1.00 0.00 N ATOM 112 CA VAL A 8 -5.343 -13.760 -2.552 1.00 0.00 C ATOM 113 C VAL A 8 -3.971 -13.348 -2.009 1.00 0.00 C ATOM 114 O VAL A 8 -2.950 -13.696 -2.600 1.00 0.00 O ATOM 115 CB VAL A 8 -5.640 -13.141 -3.924 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.545 -13.434 -4.949 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.942 -13.729 -4.469 1.00 0.00 C ATOM 0 H VAL A 8 -7.034 -12.681 -1.964 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.309 -14.843 -2.670 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.704 -12.063 -3.778 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.806 -12.973 -5.902 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.598 -13.027 -4.596 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.450 -14.512 -5.082 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.158 -13.293 -5.444 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.839 -14.809 -4.570 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.758 -13.505 -3.782 1.00 0.00 H new ATOM 127 N LYS A 9 -3.907 -12.612 -0.888 1.00 0.00 N ATOM 128 CA LYS A 9 -2.621 -12.280 -0.279 1.00 0.00 C ATOM 129 C LYS A 9 -1.860 -13.549 0.095 1.00 0.00 C ATOM 130 O LYS A 9 -0.657 -13.501 0.343 1.00 0.00 O ATOM 131 CB LYS A 9 -2.808 -11.398 0.956 1.00 0.00 C ATOM 132 CG LYS A 9 -3.402 -10.035 0.612 1.00 0.00 C ATOM 133 CD LYS A 9 -3.500 -9.209 1.894 1.00 0.00 C ATOM 134 CE LYS A 9 -4.230 -7.902 1.589 1.00 0.00 C ATOM 135 NZ LYS A 9 -4.332 -7.053 2.789 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.720 -12.243 -0.395 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.039 -11.723 -1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.459 -11.906 1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.846 -11.258 1.449 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.777 -9.524 -0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.388 -10.154 0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.034 -9.768 2.662 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.504 -9.002 2.285 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.701 -7.363 0.803 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.228 -8.120 1.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.832 -6.173 2.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.858 -7.560 3.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.378 -6.826 3.136 1.00 0.00 H new ATOM 149 N LYS A 10 -2.554 -14.691 0.137 1.00 0.00 N ATOM 150 CA LYS A 10 -1.952 -15.989 0.381 1.00 0.00 C ATOM 151 C LYS A 10 -0.915 -16.314 -0.696 1.00 0.00 C ATOM 152 O LYS A 10 0.037 -17.045 -0.431 1.00 0.00 O ATOM 153 CB LYS A 10 -3.083 -17.022 0.403 1.00 0.00 C ATOM 154 CG LYS A 10 -2.571 -18.461 0.486 1.00 0.00 C ATOM 155 CD LYS A 10 -3.741 -19.443 0.585 1.00 0.00 C ATOM 156 CE LYS A 10 -4.678 -19.313 -0.619 1.00 0.00 C ATOM 157 NZ LYS A 10 -5.766 -20.306 -0.550 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.564 -14.731 -0.001 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.424 -15.997 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.734 -16.823 1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.690 -16.909 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.970 -18.690 -0.394 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.921 -18.572 1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.359 -20.462 0.643 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.298 -19.258 1.504 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.099 -18.308 -0.650 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.113 -19.450 -1.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.388 -20.198 -1.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.362 -21.264 -0.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.317 -20.157 0.319 1.00 0.00 H new ATOM 171 N LEU A 11 -1.096 -15.774 -1.905 1.00 0.00 N ATOM 172 CA LEU A 11 -0.137 -15.948 -2.983 1.00 0.00 C ATOM 173 C LEU A 11 0.887 -14.811 -2.975 1.00 0.00 C ATOM 174 O LEU A 11 2.062 -15.031 -3.257 1.00 0.00 O ATOM 175 CB LEU A 11 -0.896 -15.999 -4.314 1.00 0.00 C ATOM 176 CG LEU A 11 0.036 -16.094 -5.525 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.863 -17.376 -5.484 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.812 -16.098 -6.795 1.00 0.00 C ATOM 0 H LEU A 11 -1.907 -15.209 -2.156 1.00 0.00 H new ATOM 0 HA LEU A 11 0.409 -16.881 -2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.569 -16.857 -4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.516 -15.108 -4.408 1.00 0.00 H new ATOM 0 HG LEU A 11 0.715 -15.242 -5.510 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.515 -17.416 -6.356 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.468 -17.390 -4.577 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.197 -18.239 -5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.161 -16.165 -7.667 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.487 -16.954 -6.779 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.394 -15.178 -6.847 1.00 0.00 H new ATOM 190 N THR A 12 0.458 -13.589 -2.652 1.00 0.00 N ATOM 191 CA THR A 12 1.363 -12.445 -2.630 1.00 0.00 C ATOM 192 C THR A 12 2.424 -12.495 -1.536 1.00 0.00 C ATOM 193 O THR A 12 3.532 -12.009 -1.743 1.00 0.00 O ATOM 194 CB THR A 12 0.618 -11.107 -2.667 1.00 0.00 C ATOM 195 OG1 THR A 12 0.290 -10.707 -1.356 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.654 -11.168 -3.513 1.00 0.00 C ATOM 0 H THR A 12 -0.507 -13.370 -2.404 1.00 0.00 H new ATOM 0 HA THR A 12 1.926 -12.522 -3.560 1.00 0.00 H new ATOM 0 HB THR A 12 1.286 -10.380 -3.130 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.185 -9.850 -1.385 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.143 -10.194 -3.505 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.397 -11.437 -4.538 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.330 -11.917 -3.100 1.00 0.00 H new ATOM 204 N LYS A 13 2.108 -13.077 -0.372 1.00 0.00 N ATOM 205 CA LYS A 13 3.089 -13.228 0.696 1.00 0.00 C ATOM 206 C LYS A 13 4.195 -14.200 0.293 1.00 0.00 C ATOM 207 O LYS A 13 5.296 -14.131 0.836 1.00 0.00 O ATOM 208 CB LYS A 13 2.390 -13.695 1.976 1.00 0.00 C ATOM 209 CG LYS A 13 1.541 -12.568 2.571 1.00 0.00 C ATOM 210 CD LYS A 13 0.791 -13.077 3.801 1.00 0.00 C ATOM 211 CE LYS A 13 -0.047 -11.948 4.397 1.00 0.00 C ATOM 212 NZ LYS A 13 -0.788 -12.408 5.584 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.184 -13.448 -0.152 1.00 0.00 H new ATOM 0 HA LYS A 13 3.556 -12.261 0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.759 -14.556 1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.133 -14.021 2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.178 -11.727 2.845 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.833 -12.203 1.827 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.149 -13.914 3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.499 -13.448 4.542 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.601 -11.115 4.669 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.747 -11.576 3.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.349 -11.622 5.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.422 -13.188 5.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.116 -12.740 6.305 1.00 0.00 H new ATOM 226 N ALA A 14 3.911 -15.098 -0.655 1.00 0.00 N ATOM 227 CA ALA A 14 4.921 -16.002 -1.181 1.00 0.00 C ATOM 228 C ALA A 14 5.723 -15.325 -2.291 1.00 0.00 C ATOM 229 O ALA A 14 6.916 -15.593 -2.442 1.00 0.00 O ATOM 230 CB ALA A 14 4.235 -17.257 -1.715 1.00 0.00 C ATOM 0 H ALA A 14 2.986 -15.213 -1.070 1.00 0.00 H new ATOM 0 HA ALA A 14 5.612 -16.273 -0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.985 -17.941 -2.112 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.690 -17.745 -0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.539 -16.982 -2.508 1.00 0.00 H new ATOM 236 N ILE A 15 5.082 -14.445 -3.065 1.00 0.00 N ATOM 237 CA ILE A 15 5.748 -13.749 -4.155 1.00 0.00 C ATOM 238 C ILE A 15 6.691 -12.674 -3.619 1.00 0.00 C ATOM 239 O ILE A 15 7.750 -12.444 -4.193 1.00 0.00 O ATOM 240 CB ILE A 15 4.691 -13.149 -5.094 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.003 -14.282 -5.866 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.317 -12.153 -6.077 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.742 -13.798 -6.576 1.00 0.00 C ATOM 0 H ILE A 15 4.098 -14.201 -2.951 1.00 0.00 H new ATOM 0 HA ILE A 15 6.356 -14.458 -4.717 1.00 0.00 H new ATOM 0 HB ILE A 15 3.960 -12.608 -4.493 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.696 -14.697 -6.598 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.747 -15.088 -5.178 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.542 -11.747 -6.727 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.787 -11.341 -5.522 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.068 -12.662 -6.682 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.284 -14.630 -7.111 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.038 -13.408 -5.841 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.002 -13.011 -7.283 1.00 0.00 H new ATOM 255 N LEU A 16 6.320 -12.014 -2.520 1.00 0.00 N ATOM 256 CA LEU A 16 7.157 -10.988 -1.921 1.00 0.00 C ATOM 257 C LEU A 16 8.442 -11.594 -1.344 1.00 0.00 C ATOM 258 O LEU A 16 9.385 -10.862 -1.055 1.00 0.00 O ATOM 259 CB LEU A 16 6.364 -10.270 -0.826 1.00 0.00 C ATOM 260 CG LEU A 16 5.260 -9.377 -1.407 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.312 -8.945 -0.292 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.865 -8.125 -2.046 1.00 0.00 C ATOM 0 H LEU A 16 5.441 -12.177 -2.030 1.00 0.00 H new ATOM 0 HA LEU A 16 7.447 -10.272 -2.690 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.919 -11.007 -0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.042 -9.664 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 16 4.720 -9.945 -2.164 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.528 -8.311 -0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.862 -9.826 0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.868 -8.389 0.463 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.068 -7.503 -2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.416 -7.562 -1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.543 -8.417 -2.848 1.00 0.00 H new ATOM 274 N ALA A 17 8.485 -12.921 -1.177 1.00 0.00 N ATOM 275 CA ALA A 17 9.685 -13.610 -0.738 1.00 0.00 C ATOM 276 C ALA A 17 10.569 -13.973 -1.933 1.00 0.00 C ATOM 277 O ALA A 17 11.773 -14.168 -1.770 1.00 0.00 O ATOM 278 CB ALA A 17 9.282 -14.874 0.019 1.00 0.00 C ATOM 0 H ALA A 17 7.689 -13.537 -1.344 1.00 0.00 H new ATOM 0 HA ALA A 17 10.256 -12.952 -0.083 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.177 -15.399 0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.676 -14.603 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.705 -15.524 -0.639 1.00 0.00 H new ATOM 284 N VAL A 18 9.979 -14.066 -3.130 1.00 0.00 N ATOM 285 CA VAL A 18 10.714 -14.390 -4.347 1.00 0.00 C ATOM 286 C VAL A 18 11.334 -13.112 -4.912 1.00 0.00 C ATOM 287 O VAL A 18 12.372 -13.168 -5.572 1.00 0.00 O ATOM 288 CB VAL A 18 9.749 -15.026 -5.355 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.395 -15.199 -6.728 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.312 -16.404 -4.858 1.00 0.00 C ATOM 0 H VAL A 18 8.981 -13.918 -3.277 1.00 0.00 H new ATOM 0 HA VAL A 18 11.515 -15.098 -4.135 1.00 0.00 H new ATOM 0 HB VAL A 18 8.894 -14.357 -5.448 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.678 -15.653 -7.413 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.698 -14.225 -7.113 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.270 -15.843 -6.640 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.627 -16.850 -5.579 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.187 -17.044 -4.745 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.810 -16.301 -3.896 1.00 0.00 H new ATOM 300 N ARG A 19 10.705 -11.962 -4.656 1.00 0.00 N ATOM 301 CA ARG A 19 11.215 -10.669 -5.098 1.00 0.00 C ATOM 302 C ARG A 19 12.447 -10.264 -4.295 1.00 0.00 C ATOM 303 O ARG A 19 12.654 -10.734 -3.177 1.00 0.00 O ATOM 304 CB ARG A 19 10.122 -9.606 -4.992 1.00 0.00 C ATOM 305 CG ARG A 19 8.998 -9.878 -5.992 1.00 0.00 C ATOM 306 CD ARG A 19 7.875 -8.852 -5.846 1.00 0.00 C ATOM 307 NE ARG A 19 8.344 -7.489 -6.117 1.00 0.00 N ATOM 308 CZ ARG A 19 8.330 -6.913 -7.322 1.00 0.00 C ATOM 309 NH1 ARG A 19 7.884 -7.567 -8.391 1.00 0.00 N1+ ATOM 310 NH2 ARG A 19 8.768 -5.667 -7.468 1.00 0.00 N ATOM 0 H ARG A 19 9.829 -11.905 -4.137 1.00 0.00 H new ATOM 0 HA ARG A 19 11.514 -10.756 -6.143 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.718 -9.593 -3.980 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.549 -8.620 -5.177 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.394 -9.847 -7.007 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.602 -10.881 -5.835 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.064 -9.100 -6.531 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.466 -8.902 -4.837 1.00 0.00 H new ATOM 0 HE ARG A 19 8.705 -6.945 -5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.545 -8.525 -8.298 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.881 -7.111 -9.303 1.00 0.00 H new ATOM 0 HH21 ARG A 19 9.115 -5.150 -6.660 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.757 -5.227 -8.388 1.00 0.00 H new ATOM 324 N ALA A 20 13.263 -9.382 -4.877 1.00 0.00 N ATOM 325 CA ALA A 20 14.489 -8.904 -4.259 1.00 0.00 C ATOM 326 C ALA A 20 14.218 -7.871 -3.162 1.00 0.00 C ATOM 327 O ALA A 20 15.148 -7.418 -2.493 1.00 0.00 O ATOM 328 CB ALA A 20 15.376 -8.319 -5.355 1.00 0.00 C ATOM 0 H ALA A 20 13.085 -8.980 -5.797 1.00 0.00 H new ATOM 0 HA ALA A 20 14.992 -9.739 -3.771 1.00 0.00 H new ATOM 0 HB1 ALA A 20 16.304 -7.953 -4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 20 15.603 -9.091 -6.090 1.00 0.00 H new ATOM 0 HB3 ALA A 20 14.856 -7.495 -5.843 1.00 0.00 H new HETATM 334 N NH2 A 21 12.954 -7.487 -2.966 1.00 0.00 N TER 337 NH2 A 21