USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 160 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 168:sc= -0.0306 (180deg=-0.197) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.214 USER MOD Single : A 6 THR OG1 : rot 68:sc= 1.27 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.402 K(o=-0.4,f=-2.9) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.663 0.128 0.055 1.00 44.10 N ATOM 2 CA MET A 1 1.978 0.240 -1.227 1.00 75.21 C ATOM 3 C MET A 1 1.907 -1.114 -1.926 1.00 21.32 C ATOM 4 O MET A 1 1.985 -1.195 -3.152 1.00 30.23 O ATOM 5 CB MET A 1 2.690 1.253 -2.124 1.00 43.34 C ATOM 6 CG MET A 1 4.066 0.797 -2.583 1.00 2.55 C ATOM 7 SD MET A 1 4.213 0.728 -4.378 1.00 75.53 S ATOM 8 CE MET A 1 5.842 1.434 -4.613 1.00 33.30 C ATOM 0 H1 MET A 1 2.880 1.079 0.417 1.00 44.10 H new ATOM 0 H2 MET A 1 2.051 -0.369 0.733 1.00 44.10 H new ATOM 0 H3 MET A 1 3.547 -0.405 -0.069 1.00 44.10 H new ATOM 0 HA MET A 1 0.962 0.585 -1.038 1.00 75.21 H new ATOM 0 HB2 MET A 1 2.071 1.449 -2.999 1.00 43.34 H new ATOM 0 HB3 MET A 1 2.789 2.196 -1.586 1.00 43.34 H new ATOM 0 HG2 MET A 1 4.820 1.477 -2.187 1.00 2.55 H new ATOM 0 HG3 MET A 1 4.275 -0.189 -2.167 1.00 2.55 H new ATOM 0 HE1 MET A 1 6.078 1.459 -5.677 1.00 33.30 H new ATOM 0 HE2 MET A 1 5.860 2.448 -4.213 1.00 33.30 H new ATOM 0 HE3 MET A 1 6.581 0.825 -4.092 1.00 33.30 H new ATOM 18 N TRP A 2 1.760 -2.174 -1.139 1.00 0.11 N ATOM 19 CA TRP A 2 1.680 -3.525 -1.683 1.00 54.31 C ATOM 20 C TRP A 2 0.228 -3.952 -1.867 1.00 33.12 C ATOM 21 O TRP A 2 -0.084 -4.771 -2.731 1.00 75.41 O ATOM 22 CB TRP A 2 2.402 -4.511 -0.764 1.00 1.21 C ATOM 23 CG TRP A 2 3.823 -4.767 -1.167 1.00 32.11 C ATOM 24 CD1 TRP A 2 4.650 -3.915 -1.841 1.00 51.30 C ATOM 25 CD2 TRP A 2 4.582 -5.956 -0.923 1.00 34.42 C ATOM 26 NE1 TRP A 2 5.877 -4.503 -2.031 1.00 3.43 N ATOM 27 CE2 TRP A 2 5.861 -5.755 -1.476 1.00 4.21 C ATOM 28 CE3 TRP A 2 4.305 -7.171 -0.289 1.00 45.11 C ATOM 29 CZ2 TRP A 2 6.859 -6.724 -1.414 1.00 45.43 C ATOM 30 CZ3 TRP A 2 5.297 -8.131 -0.229 1.00 61.41 C ATOM 31 CH2 TRP A 2 6.562 -7.903 -0.788 1.00 74.31 C ATOM 0 H TRP A 2 1.694 -2.124 -0.122 1.00 0.11 H new ATOM 0 HA TRP A 2 2.166 -3.527 -2.659 1.00 54.31 H new ATOM 0 HB2 TRP A 2 2.385 -4.126 0.256 1.00 1.21 H new ATOM 0 HB3 TRP A 2 1.858 -5.455 -0.757 1.00 1.21 H new ATOM 0 HD1 TRP A 2 4.379 -2.924 -2.176 1.00 51.30 H new ATOM 0 HE1 TRP A 2 6.671 -4.076 -2.508 1.00 3.43 H new ATOM 0 HE3 TRP A 2 3.334 -7.356 0.146 1.00 45.11 H new ATOM 0 HZ2 TRP A 2 7.834 -6.550 -1.845 1.00 45.43 H new ATOM 0 HZ3 TRP A 2 5.094 -9.074 0.257 1.00 61.41 H new ATOM 0 HH2 TRP A 2 7.316 -8.673 -0.723 1.00 74.31 H new ATOM 42 N LYS A 3 -0.657 -3.392 -1.049 1.00 33.31 N ATOM 43 CA LYS A 3 -2.078 -3.714 -1.122 1.00 4.02 C ATOM 44 C LYS A 3 -2.731 -3.024 -2.315 1.00 13.13 C ATOM 45 O LYS A 3 -3.740 -3.494 -2.842 1.00 21.40 O ATOM 46 CB LYS A 3 -2.783 -3.298 0.171 1.00 2.20 C ATOM 47 CG LYS A 3 -2.594 -1.832 0.522 1.00 73.10 C ATOM 48 CD LYS A 3 -3.388 -1.449 1.760 1.00 43.41 C ATOM 49 CE LYS A 3 -4.752 -0.883 1.395 1.00 64.13 C ATOM 50 NZ LYS A 3 -4.694 0.583 1.140 1.00 60.14 N ATOM 0 H LYS A 3 -0.415 -2.713 -0.328 1.00 33.31 H new ATOM 0 HA LYS A 3 -2.175 -4.792 -1.251 1.00 4.02 H new ATOM 0 HB2 LYS A 3 -3.849 -3.506 0.077 1.00 2.20 H new ATOM 0 HB3 LYS A 3 -2.410 -3.911 0.992 1.00 2.20 H new ATOM 0 HG2 LYS A 3 -1.536 -1.631 0.690 1.00 73.10 H new ATOM 0 HG3 LYS A 3 -2.907 -1.212 -0.318 1.00 73.10 H new ATOM 0 HD2 LYS A 3 -3.515 -2.324 2.397 1.00 43.41 H new ATOM 0 HD3 LYS A 3 -2.830 -0.712 2.338 1.00 43.41 H new ATOM 0 HE2 LYS A 3 -5.131 -1.391 0.508 1.00 64.13 H new ATOM 0 HE3 LYS A 3 -5.456 -1.084 2.202 1.00 64.13 H new ATOM 0 HZ1 LYS A 3 -5.643 0.930 0.894 1.00 60.14 H new ATOM 0 HZ2 LYS A 3 -4.357 1.071 1.994 1.00 60.14 H new ATOM 0 HZ3 LYS A 3 -4.041 0.773 0.353 1.00 60.14 H new ATOM 64 N THR A 4 -2.150 -1.906 -2.738 1.00 2.55 N ATOM 65 CA THR A 4 -2.675 -1.151 -3.868 1.00 74.13 C ATOM 66 C THR A 4 -2.879 -2.050 -5.082 1.00 62.23 C ATOM 67 O THR A 4 -3.989 -2.205 -5.592 1.00 10.44 O ATOM 68 CB THR A 4 -1.738 0.009 -4.254 1.00 33.10 C ATOM 69 OG1 THR A 4 -0.560 -0.022 -3.441 1.00 61.20 O ATOM 70 CG2 THR A 4 -2.439 1.349 -4.089 1.00 33.23 C ATOM 0 H THR A 4 -1.314 -1.503 -2.314 1.00 2.55 H new ATOM 0 HA THR A 4 -3.636 -0.742 -3.556 1.00 74.13 H new ATOM 0 HB THR A 4 -1.460 -0.111 -5.301 1.00 33.10 H new ATOM 0 HG1 THR A 4 0.031 0.717 -3.694 1.00 61.20 H new ATOM 0 HG21 THR A 4 -1.758 2.153 -4.367 1.00 33.23 H new ATOM 0 HG22 THR A 4 -3.319 1.381 -4.731 1.00 33.23 H new ATOM 0 HG23 THR A 4 -2.743 1.475 -3.050 1.00 33.23 H new ATOM 78 N PRO A 5 -1.783 -2.659 -5.559 1.00 21.43 N ATOM 79 CA PRO A 5 -1.816 -3.555 -6.719 1.00 32.24 C ATOM 80 C PRO A 5 -2.534 -4.867 -6.418 1.00 1.42 C ATOM 81 O PRO A 5 -2.958 -5.578 -7.329 1.00 71.02 O ATOM 82 CB PRO A 5 -0.336 -3.811 -7.012 1.00 2.01 C ATOM 83 CG PRO A 5 0.351 -3.597 -5.708 1.00 4.45 C ATOM 84 CD PRO A 5 -0.427 -2.521 -5.001 1.00 61.13 C ATOM 0 HA PRO A 5 -2.361 -3.118 -7.556 1.00 32.24 H new ATOM 0 HB2 PRO A 5 -0.175 -4.823 -7.383 1.00 2.01 H new ATOM 0 HB3 PRO A 5 0.040 -3.129 -7.774 1.00 2.01 H new ATOM 0 HG2 PRO A 5 0.369 -4.515 -5.121 1.00 4.45 H new ATOM 0 HG3 PRO A 5 1.387 -3.295 -5.858 1.00 4.45 H new ATOM 0 HD2 PRO A 5 -0.420 -2.664 -3.920 1.00 61.13 H new ATOM 0 HD3 PRO A 5 -0.012 -1.532 -5.194 1.00 61.13 H new ATOM 92 N THR A 6 -2.668 -5.182 -5.133 1.00 43.22 N ATOM 93 CA THR A 6 -3.334 -6.408 -4.712 1.00 45.14 C ATOM 94 C THR A 6 -4.845 -6.299 -4.882 1.00 4.03 C ATOM 95 O THR A 6 -5.515 -7.278 -5.214 1.00 45.45 O ATOM 96 CB THR A 6 -3.016 -6.744 -3.243 1.00 41.10 C ATOM 97 OG1 THR A 6 -1.603 -6.905 -3.072 1.00 14.34 O ATOM 98 CG2 THR A 6 -3.732 -8.015 -2.811 1.00 52.44 C ATOM 0 H THR A 6 -2.324 -4.604 -4.366 1.00 43.22 H new ATOM 0 HA THR A 6 -2.957 -7.208 -5.349 1.00 45.14 H new ATOM 0 HB THR A 6 -3.365 -5.920 -2.621 1.00 41.10 H new ATOM 0 HG1 THR A 6 -1.158 -6.041 -3.199 1.00 14.34 H new ATOM 0 HG21 THR A 6 -3.492 -8.232 -1.770 1.00 52.44 H new ATOM 0 HG22 THR A 6 -4.809 -7.879 -2.915 1.00 52.44 H new ATOM 0 HG23 THR A 6 -3.409 -8.846 -3.438 1.00 52.44 H new ATOM 106 N LEU A 7 -5.376 -5.104 -4.651 1.00 52.45 N ATOM 107 CA LEU A 7 -6.810 -4.866 -4.780 1.00 21.35 C ATOM 108 C LEU A 7 -7.164 -4.423 -6.195 1.00 51.23 C ATOM 109 O LEU A 7 -8.334 -4.406 -6.578 1.00 72.00 O ATOM 110 CB LEU A 7 -7.263 -3.808 -3.773 1.00 15.23 C ATOM 111 CG LEU A 7 -7.351 -4.262 -2.315 1.00 51.32 C ATOM 112 CD1 LEU A 7 -7.428 -3.060 -1.386 1.00 23.53 C ATOM 113 CD2 LEU A 7 -8.553 -5.173 -2.112 1.00 24.22 C ATOM 0 H LEU A 7 -4.836 -4.285 -4.373 1.00 52.45 H new ATOM 0 HA LEU A 7 -7.329 -5.802 -4.573 1.00 21.35 H new ATOM 0 HB2 LEU A 7 -6.575 -2.964 -3.829 1.00 15.23 H new ATOM 0 HB3 LEU A 7 -8.243 -3.441 -4.078 1.00 15.23 H new ATOM 0 HG LEU A 7 -6.449 -4.825 -2.074 1.00 51.32 H new ATOM 0 HD11 LEU A 7 -7.490 -3.402 -0.353 1.00 23.53 H new ATOM 0 HD12 LEU A 7 -6.537 -2.445 -1.512 1.00 23.53 H new ATOM 0 HD13 LEU A 7 -8.312 -2.470 -1.627 1.00 23.53 H new ATOM 0 HD21 LEU A 7 -8.600 -5.486 -1.069 1.00 24.22 H new ATOM 0 HD22 LEU A 7 -9.465 -4.635 -2.371 1.00 24.22 H new ATOM 0 HD23 LEU A 7 -8.456 -6.051 -2.751 1.00 24.22 H new ATOM 125 N LYS A 8 -6.146 -4.066 -6.970 1.00 45.22 N ATOM 126 CA LYS A 8 -6.347 -3.625 -8.345 1.00 74.44 C ATOM 127 C LYS A 8 -6.310 -4.809 -9.307 1.00 20.02 C ATOM 128 O LYS A 8 -7.305 -5.122 -9.960 1.00 75.12 O ATOM 129 CB LYS A 8 -5.279 -2.603 -8.737 1.00 44.52 C ATOM 130 CG LYS A 8 -5.621 -1.815 -9.990 1.00 3.10 C ATOM 131 CD LYS A 8 -5.223 -0.355 -9.857 1.00 2.54 C ATOM 132 CE LYS A 8 -3.829 -0.104 -10.410 1.00 45.14 C ATOM 133 NZ LYS A 8 -2.836 0.134 -9.326 1.00 64.23 N ATOM 0 H LYS A 8 -5.172 -4.073 -6.669 1.00 45.22 H new ATOM 0 HA LYS A 8 -7.329 -3.157 -8.409 1.00 74.44 H new ATOM 0 HB2 LYS A 8 -5.132 -1.908 -7.910 1.00 44.52 H new ATOM 0 HB3 LYS A 8 -4.332 -3.120 -8.891 1.00 44.52 H new ATOM 0 HG2 LYS A 8 -5.112 -2.255 -10.848 1.00 3.10 H new ATOM 0 HG3 LYS A 8 -6.691 -1.885 -10.184 1.00 3.10 H new ATOM 0 HD2 LYS A 8 -5.943 0.269 -10.386 1.00 2.54 H new ATOM 0 HD3 LYS A 8 -5.257 -0.062 -8.808 1.00 2.54 H new ATOM 0 HE2 LYS A 8 -3.516 -0.960 -11.008 1.00 45.14 H new ATOM 0 HE3 LYS A 8 -3.853 0.758 -11.076 1.00 45.14 H new ATOM 0 HZ1 LYS A 8 -1.899 0.301 -9.744 1.00 64.23 H new ATOM 0 HZ2 LYS A 8 -3.121 0.966 -8.771 1.00 64.23 H new ATOM 0 HZ3 LYS A 8 -2.794 -0.699 -8.704 1.00 64.23 H new ATOM 147 N TYR A 9 -5.157 -5.464 -9.387 1.00 40.31 N ATOM 148 CA TYR A 9 -4.990 -6.612 -10.269 1.00 72.45 C ATOM 149 C TYR A 9 -5.480 -7.891 -9.597 1.00 65.50 C ATOM 150 O TYR A 9 -6.175 -8.702 -10.210 1.00 22.13 O ATOM 151 CB TYR A 9 -3.522 -6.764 -10.672 1.00 33.11 C ATOM 152 CG TYR A 9 -3.292 -6.682 -12.164 1.00 60.30 C ATOM 153 CD1 TYR A 9 -3.093 -5.458 -12.790 1.00 64.33 C ATOM 154 CD2 TYR A 9 -3.273 -7.830 -12.948 1.00 3.25 C ATOM 155 CE1 TYR A 9 -2.883 -5.379 -14.153 1.00 64.13 C ATOM 156 CE2 TYR A 9 -3.062 -7.760 -14.311 1.00 61.21 C ATOM 157 CZ TYR A 9 -2.868 -6.533 -14.909 1.00 41.43 C ATOM 158 OH TYR A 9 -2.658 -6.458 -16.267 1.00 64.02 O ATOM 0 H TYR A 9 -4.324 -5.219 -8.851 1.00 40.31 H new ATOM 0 HA TYR A 9 -5.589 -6.441 -11.163 1.00 72.45 H new ATOM 0 HB2 TYR A 9 -2.937 -5.988 -10.179 1.00 33.11 H new ATOM 0 HB3 TYR A 9 -3.151 -7.722 -10.308 1.00 33.11 H new ATOM 0 HD1 TYR A 9 -3.103 -4.553 -12.201 1.00 64.33 H new ATOM 0 HD2 TYR A 9 -3.426 -8.793 -12.483 1.00 3.25 H new ATOM 0 HE1 TYR A 9 -2.731 -4.419 -14.624 1.00 64.13 H new ATOM 0 HE2 TYR A 9 -3.049 -8.662 -14.905 1.00 61.21 H new ATOM 0 HH TYR A 9 -2.676 -7.359 -16.651 1.00 64.02 H new ATOM 168 N PHE A 10 -5.111 -8.065 -8.332 1.00 35.10 N ATOM 169 CA PHE A 10 -5.512 -9.245 -7.574 1.00 62.03 C ATOM 170 C PHE A 10 -6.877 -9.037 -6.925 1.00 60.32 C ATOM 171 O PHE A 10 -7.425 -9.945 -6.302 1.00 23.35 O ATOM 172 CB PHE A 10 -4.468 -9.567 -6.502 1.00 75.04 C ATOM 173 CG PHE A 10 -3.573 -10.718 -6.864 1.00 15.14 C ATOM 174 CD1 PHE A 10 -3.971 -12.023 -6.624 1.00 24.43 C ATOM 175 CD2 PHE A 10 -2.335 -10.494 -7.442 1.00 63.15 C ATOM 176 CE1 PHE A 10 -3.150 -13.085 -6.955 1.00 44.11 C ATOM 177 CE2 PHE A 10 -1.510 -11.551 -7.776 1.00 63.45 C ATOM 178 CZ PHE A 10 -1.917 -12.848 -7.531 1.00 70.34 C ATOM 0 H PHE A 10 -4.535 -7.404 -7.810 1.00 35.10 H new ATOM 0 HA PHE A 10 -5.583 -10.084 -8.266 1.00 62.03 H new ATOM 0 HB2 PHE A 10 -3.856 -8.683 -6.325 1.00 75.04 H new ATOM 0 HB3 PHE A 10 -4.978 -9.794 -5.566 1.00 75.04 H new ATOM 0 HD1 PHE A 10 -4.934 -12.213 -6.173 1.00 24.43 H new ATOM 0 HD2 PHE A 10 -2.011 -9.482 -7.634 1.00 63.15 H new ATOM 0 HE1 PHE A 10 -3.472 -14.098 -6.764 1.00 44.11 H new ATOM 0 HE2 PHE A 10 -0.547 -11.363 -8.228 1.00 63.45 H new ATOM 0 HZ PHE A 10 -1.272 -13.675 -7.789 1.00 70.34 H new ATOM 188 N GLY A 11 -7.421 -7.833 -7.077 1.00 22.33 N ATOM 189 CA GLY A 11 -8.717 -7.527 -6.500 1.00 5.34 C ATOM 190 C GLY A 11 -9.768 -8.560 -6.853 1.00 23.10 C ATOM 191 O GLY A 11 -10.313 -9.227 -5.974 1.00 51.44 O ATOM 0 H GLY A 11 -6.987 -7.065 -7.589 1.00 22.33 H new ATOM 0 HA2 GLY A 11 -8.623 -7.465 -5.416 1.00 5.34 H new ATOM 0 HA3 GLY A 11 -9.044 -6.547 -6.848 1.00 5.34 H new ATOM 195 N GLY A 12 -10.055 -8.693 -8.145 1.00 4.24 N ATOM 196 CA GLY A 12 -11.048 -9.653 -8.589 1.00 0.20 C ATOM 197 C GLY A 12 -10.749 -11.060 -8.111 1.00 12.22 C ATOM 198 O GLY A 12 -11.651 -11.891 -8.002 1.00 0.02 O ATOM 0 H GLY A 12 -9.617 -8.153 -8.891 1.00 4.24 H new ATOM 0 HA2 GLY A 12 -12.030 -9.350 -8.225 1.00 0.20 H new ATOM 0 HA3 GLY A 12 -11.095 -9.645 -9.678 1.00 0.20 H new ATOM 202 N PHE A 13 -9.479 -11.329 -7.826 1.00 34.12 N ATOM 203 CA PHE A 13 -9.063 -12.647 -7.359 1.00 54.42 C ATOM 204 C PHE A 13 -9.315 -12.798 -5.862 1.00 3.42 C ATOM 205 O PHE A 13 -9.613 -13.889 -5.379 1.00 14.11 O ATOM 206 CB PHE A 13 -7.582 -12.875 -7.665 1.00 5.34 C ATOM 207 CG PHE A 13 -7.128 -14.285 -7.415 1.00 11.42 C ATOM 208 CD1 PHE A 13 -7.062 -14.787 -6.125 1.00 53.11 C ATOM 209 CD2 PHE A 13 -6.768 -15.108 -8.469 1.00 53.15 C ATOM 210 CE1 PHE A 13 -6.645 -16.084 -5.893 1.00 3.35 C ATOM 211 CE2 PHE A 13 -6.350 -16.406 -8.243 1.00 52.21 C ATOM 212 CZ PHE A 13 -6.289 -16.894 -6.953 1.00 34.52 C ATOM 0 H PHE A 13 -8.720 -10.652 -7.910 1.00 34.12 H new ATOM 0 HA PHE A 13 -9.655 -13.396 -7.886 1.00 54.42 H new ATOM 0 HB2 PHE A 13 -7.391 -12.620 -8.707 1.00 5.34 H new ATOM 0 HB3 PHE A 13 -6.985 -12.196 -7.056 1.00 5.34 H new ATOM 0 HD1 PHE A 13 -7.339 -14.158 -5.292 1.00 53.11 H new ATOM 0 HD2 PHE A 13 -6.814 -14.731 -9.480 1.00 53.15 H new ATOM 0 HE1 PHE A 13 -6.598 -16.464 -4.883 1.00 3.35 H new ATOM 0 HE2 PHE A 13 -6.072 -17.037 -9.074 1.00 52.21 H new ATOM 0 HZ PHE A 13 -5.963 -17.908 -6.773 1.00 34.52 H new ATOM 222 N ASN A 14 -9.191 -11.693 -5.133 1.00 24.33 N ATOM 223 CA ASN A 14 -9.403 -11.702 -3.690 1.00 20.12 C ATOM 224 C ASN A 14 -10.868 -11.966 -3.357 1.00 73.33 C ATOM 225 O ASN A 14 -11.226 -12.166 -2.196 1.00 54.23 O ATOM 226 CB ASN A 14 -8.962 -10.370 -3.080 1.00 53.34 C ATOM 227 CG ASN A 14 -7.468 -10.144 -3.203 1.00 23.11 C ATOM 228 OD1 ASN A 14 -7.023 -9.193 -3.846 1.00 61.54 O ATOM 229 ND2 ASN A 14 -6.685 -11.020 -2.584 1.00 64.22 N ATOM 0 H ASN A 14 -8.945 -10.781 -5.518 1.00 24.33 H new ATOM 0 HA ASN A 14 -8.802 -12.505 -3.265 1.00 20.12 H new ATOM 0 HB2 ASN A 14 -9.492 -9.555 -3.573 1.00 53.34 H new ATOM 0 HB3 ASN A 14 -9.245 -10.344 -2.028 1.00 53.34 H new ATOM 0 HD21 ASN A 14 -5.671 -10.920 -2.630 1.00 64.22 H new ATOM 0 HD22 ASN A 14 -7.098 -11.793 -2.062 1.00 64.22 H new ATOM 236 N PHE A 15 -11.712 -11.967 -4.384 1.00 43.23 N ATOM 237 CA PHE A 15 -13.139 -12.206 -4.202 1.00 25.12 C ATOM 238 C PHE A 15 -13.377 -13.358 -3.230 1.00 62.31 C ATOM 239 O PHE A 15 -14.359 -13.366 -2.489 1.00 35.22 O ATOM 240 CB PHE A 15 -13.802 -12.512 -5.546 1.00 61.41 C ATOM 241 CG PHE A 15 -14.801 -11.475 -5.972 1.00 13.15 C ATOM 242 CD1 PHE A 15 -14.644 -10.149 -5.600 1.00 34.43 C ATOM 243 CD2 PHE A 15 -15.897 -11.825 -6.744 1.00 32.14 C ATOM 244 CE1 PHE A 15 -15.563 -9.193 -5.989 1.00 70.12 C ATOM 245 CE2 PHE A 15 -16.819 -10.873 -7.137 1.00 1.15 C ATOM 246 CZ PHE A 15 -16.651 -9.555 -6.760 1.00 1.04 C ATOM 0 H PHE A 15 -11.432 -11.805 -5.351 1.00 43.23 H new ATOM 0 HA PHE A 15 -13.583 -11.303 -3.784 1.00 25.12 H new ATOM 0 HB2 PHE A 15 -13.031 -12.598 -6.311 1.00 61.41 H new ATOM 0 HB3 PHE A 15 -14.299 -13.480 -5.485 1.00 61.41 H new ATOM 0 HD1 PHE A 15 -13.794 -9.860 -5.000 1.00 34.43 H new ATOM 0 HD2 PHE A 15 -16.033 -12.854 -7.042 1.00 32.14 H new ATOM 0 HE1 PHE A 15 -15.431 -8.164 -5.691 1.00 70.12 H new ATOM 0 HE2 PHE A 15 -17.669 -11.159 -7.738 1.00 1.15 H new ATOM 0 HZ PHE A 15 -17.369 -8.809 -7.067 1.00 1.04 H new ATOM 256 N SER A 16 -12.470 -14.330 -3.240 1.00 72.34 N ATOM 257 CA SER A 16 -12.583 -15.490 -2.364 1.00 31.21 C ATOM 258 C SER A 16 -12.253 -15.116 -0.922 1.00 41.32 C ATOM 259 O SER A 16 -12.852 -15.638 0.018 1.00 44.42 O ATOM 260 CB SER A 16 -11.652 -16.607 -2.839 1.00 22.33 C ATOM 261 OG SER A 16 -10.317 -16.145 -2.951 1.00 21.22 O ATOM 0 H SER A 16 -11.649 -14.337 -3.845 1.00 72.34 H new ATOM 0 HA SER A 16 -13.613 -15.844 -2.402 1.00 31.21 H new ATOM 0 HB2 SER A 16 -11.694 -17.442 -2.139 1.00 22.33 H new ATOM 0 HB3 SER A 16 -11.992 -16.983 -3.804 1.00 22.33 H new ATOM 0 HG SER A 16 -9.742 -16.878 -3.255 1.00 21.22 H new ATOM 267 N GLN A 17 -11.296 -14.208 -0.758 1.00 31.15 N ATOM 268 CA GLN A 17 -10.885 -13.764 0.569 1.00 13.11 C ATOM 269 C GLN A 17 -11.657 -12.518 0.989 1.00 15.33 C ATOM 270 O GLN A 17 -12.299 -12.498 2.040 1.00 22.33 O ATOM 271 CB GLN A 17 -9.383 -13.479 0.592 1.00 25.11 C ATOM 272 CG GLN A 17 -8.676 -14.039 1.816 1.00 1.32 C ATOM 273 CD GLN A 17 -7.186 -13.760 1.808 1.00 22.11 C ATOM 274 OE1 GLN A 17 -6.370 -14.682 1.767 1.00 14.12 O ATOM 275 NE2 GLN A 17 -6.822 -12.484 1.847 1.00 44.31 N ATOM 0 H GLN A 17 -10.791 -13.766 -1.526 1.00 31.15 H new ATOM 0 HA GLN A 17 -11.107 -14.563 1.277 1.00 13.11 H new ATOM 0 HB2 GLN A 17 -8.928 -13.900 -0.304 1.00 25.11 H new ATOM 0 HB3 GLN A 17 -9.226 -12.401 0.553 1.00 25.11 H new ATOM 0 HG2 GLN A 17 -9.118 -13.608 2.715 1.00 1.32 H new ATOM 0 HG3 GLN A 17 -8.840 -15.115 1.865 1.00 1.32 H new ATOM 0 HE21 GLN A 17 -7.532 -11.752 1.880 1.00 44.31 H new ATOM 0 HE22 GLN A 17 -5.833 -12.236 1.844 1.00 44.31 H new ATOM 284 N ILE A 18 -11.591 -11.480 0.162 1.00 0.34 N ATOM 285 CA ILE A 18 -12.285 -10.230 0.449 1.00 64.14 C ATOM 286 C ILE A 18 -13.791 -10.383 0.266 1.00 22.21 C ATOM 287 O ILE A 18 -14.561 -9.476 0.583 1.00 52.44 O ATOM 288 CB ILE A 18 -11.783 -9.088 -0.455 1.00 21.12 C ATOM 289 CG1 ILE A 18 -12.065 -9.409 -1.924 1.00 31.20 C ATOM 290 CG2 ILE A 18 -10.296 -8.853 -0.235 1.00 11.25 C ATOM 291 CD1 ILE A 18 -12.969 -8.402 -2.600 1.00 3.11 C ATOM 0 H ILE A 18 -11.064 -11.480 -0.712 1.00 0.34 H new ATOM 0 HA ILE A 18 -12.071 -9.981 1.488 1.00 64.14 H new ATOM 0 HB ILE A 18 -12.318 -8.175 -0.193 1.00 21.12 H new ATOM 0 HG12 ILE A 18 -11.120 -9.457 -2.465 1.00 31.20 H new ATOM 0 HG13 ILE A 18 -12.521 -10.397 -1.991 1.00 31.20 H new ATOM 0 HG21 ILE A 18 -9.956 -8.043 -0.881 1.00 11.25 H new ATOM 0 HG22 ILE A 18 -10.120 -8.585 0.807 1.00 11.25 H new ATOM 0 HG23 ILE A 18 -9.745 -9.763 -0.473 1.00 11.25 H new ATOM 0 HD11 ILE A 18 -13.125 -8.693 -3.639 1.00 3.11 H new ATOM 0 HD12 ILE A 18 -13.928 -8.370 -2.084 1.00 3.11 H new ATOM 0 HD13 ILE A 18 -12.505 -7.416 -2.565 1.00 3.11 H new ATOM 303 N LEU A 19 -14.205 -11.538 -0.244 1.00 41.44 N ATOM 304 CA LEU A 19 -15.620 -11.812 -0.467 1.00 53.35 C ATOM 305 C LEU A 19 -16.494 -10.868 0.353 1.00 4.11 C ATOM 306 O LEU A 19 -17.718 -10.871 0.227 1.00 60.52 O ATOM 307 CB LEU A 19 -15.942 -13.264 -0.109 1.00 4.43 C ATOM 308 CG LEU A 19 -17.241 -13.826 -0.687 1.00 25.21 C ATOM 309 CD1 LEU A 19 -17.187 -13.839 -2.207 1.00 24.43 C ATOM 310 CD2 LEU A 19 -17.502 -15.225 -0.148 1.00 71.25 C ATOM 0 H LEU A 19 -13.581 -12.299 -0.511 1.00 41.44 H new ATOM 0 HA LEU A 19 -15.834 -11.649 -1.523 1.00 53.35 H new ATOM 0 HB2 LEU A 19 -15.117 -13.892 -0.445 1.00 4.43 H new ATOM 0 HB3 LEU A 19 -15.985 -13.348 0.977 1.00 4.43 H new ATOM 0 HG LEU A 19 -18.063 -13.180 -0.379 1.00 25.21 H new ATOM 0 HD11 LEU A 19 -18.120 -14.242 -2.601 1.00 24.43 H new ATOM 0 HD12 LEU A 19 -17.047 -12.823 -2.575 1.00 24.43 H new ATOM 0 HD13 LEU A 19 -16.355 -14.462 -2.536 1.00 24.43 H new ATOM 0 HD21 LEU A 19 -18.431 -15.610 -0.570 1.00 71.25 H new ATOM 0 HD22 LEU A 19 -16.678 -15.882 -0.426 1.00 71.25 H new ATOM 0 HD23 LEU A 19 -17.585 -15.187 0.938 1.00 71.25 H new TER 322 LEU A 19