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 Set 1.1: A 1 MET N :NH3+ -162:sc= -0.0505 (180deg=-0.393) USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= -0.771 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -28:sc= -0.0948 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= -0.236 K(o=-0.24,f=-1.3) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.851 X(o=-0.85,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.516 0.761 -0.715 1.00 63.31 N ATOM 2 CA MET A 1 1.827 0.695 -1.352 1.00 75.20 C ATOM 3 C MET A 1 2.057 -0.675 -1.982 1.00 33.45 C ATOM 4 O MET A 1 2.391 -0.778 -3.162 1.00 2.12 O ATOM 5 CB MET A 1 2.928 0.992 -0.333 1.00 42.51 C ATOM 6 CG MET A 1 2.830 2.380 0.280 1.00 44.13 C ATOM 7 SD MET A 1 3.153 3.691 -0.915 1.00 53.42 S ATOM 8 CE MET A 1 3.158 5.129 0.153 1.00 12.10 C ATOM 0 H1 MET A 1 0.252 1.756 -0.566 1.00 63.31 H new ATOM 0 H2 MET A 1 -0.190 0.303 -1.326 1.00 63.31 H new ATOM 0 H3 MET A 1 0.550 0.271 0.202 1.00 63.31 H new ATOM 0 HA MET A 1 1.859 1.447 -2.140 1.00 75.20 H new ATOM 0 HB2 MET A 1 2.885 0.248 0.463 1.00 42.51 H new ATOM 0 HB3 MET A 1 3.899 0.885 -0.817 1.00 42.51 H new ATOM 0 HG2 MET A 1 1.835 2.517 0.703 1.00 44.13 H new ATOM 0 HG3 MET A 1 3.540 2.461 1.103 1.00 44.13 H new ATOM 0 HE1 MET A 1 3.346 6.023 -0.441 1.00 12.10 H new ATOM 0 HE2 MET A 1 2.191 5.219 0.647 1.00 12.10 H new ATOM 0 HE3 MET A 1 3.941 5.022 0.904 1.00 12.10 H new ATOM 18 N TRP A 2 1.876 -1.724 -1.187 1.00 70.11 N ATOM 19 CA TRP A 2 2.065 -3.088 -1.668 1.00 34.24 C ATOM 20 C TRP A 2 0.729 -3.725 -2.037 1.00 44.21 C ATOM 21 O TRP A 2 0.656 -4.557 -2.942 1.00 12.14 O ATOM 22 CB TRP A 2 2.769 -3.932 -0.604 1.00 63.44 C ATOM 23 CG TRP A 2 3.347 -5.206 -1.144 1.00 3.30 C ATOM 24 CD1 TRP A 2 4.371 -5.326 -2.040 1.00 22.03 C ATOM 25 CD2 TRP A 2 2.933 -6.538 -0.823 1.00 63.23 C ATOM 26 NE1 TRP A 2 4.619 -6.653 -2.295 1.00 73.32 N ATOM 27 CE2 TRP A 2 3.751 -7.417 -1.561 1.00 33.13 C ATOM 28 CE3 TRP A 2 1.953 -7.075 0.016 1.00 4.42 C ATOM 29 CZ2 TRP A 2 3.615 -8.801 -1.483 1.00 43.31 C ATOM 30 CZ3 TRP A 2 1.820 -8.448 0.092 1.00 41.11 C ATOM 31 CH2 TRP A 2 2.648 -9.298 -0.653 1.00 73.43 C ATOM 0 H TRP A 2 1.599 -1.656 -0.208 1.00 70.11 H new ATOM 0 HA TRP A 2 2.687 -3.049 -2.562 1.00 34.24 H new ATOM 0 HB2 TRP A 2 3.566 -3.342 -0.152 1.00 63.44 H new ATOM 0 HB3 TRP A 2 2.060 -4.170 0.189 1.00 63.44 H new ATOM 0 HD1 TRP A 2 4.907 -4.499 -2.483 1.00 22.03 H new ATOM 0 HE1 TRP A 2 5.334 -7.011 -2.928 1.00 73.32 H new ATOM 0 HE3 TRP A 2 1.311 -6.428 0.595 1.00 4.42 H new ATOM 0 HZ2 TRP A 2 4.251 -9.458 -2.058 1.00 43.31 H new ATOM 0 HZ3 TRP A 2 1.065 -8.873 0.737 1.00 41.11 H new ATOM 0 HH2 TRP A 2 2.520 -10.367 -0.570 1.00 73.43 H new ATOM 42 N LYS A 3 -0.325 -3.329 -1.332 1.00 51.35 N ATOM 43 CA LYS A 3 -1.659 -3.859 -1.587 1.00 72.21 C ATOM 44 C LYS A 3 -2.317 -3.138 -2.759 1.00 12.52 C ATOM 45 O LYS A 3 -3.354 -3.569 -3.264 1.00 50.35 O ATOM 46 CB LYS A 3 -2.531 -3.725 -0.337 1.00 13.52 C ATOM 47 CG LYS A 3 -2.673 -2.294 0.155 1.00 62.41 C ATOM 48 CD LYS A 3 -1.937 -2.080 1.467 1.00 61.41 C ATOM 49 CE LYS A 3 -2.632 -1.041 2.333 1.00 34.41 C ATOM 50 NZ LYS A 3 -1.956 0.283 2.261 1.00 3.34 N ATOM 0 H LYS A 3 -0.281 -2.642 -0.579 1.00 51.35 H new ATOM 0 HA LYS A 3 -1.560 -4.914 -1.842 1.00 72.21 H new ATOM 0 HB2 LYS A 3 -3.521 -4.127 -0.550 1.00 13.52 H new ATOM 0 HB3 LYS A 3 -2.105 -4.334 0.460 1.00 13.52 H new ATOM 0 HG2 LYS A 3 -2.283 -1.609 -0.598 1.00 62.41 H new ATOM 0 HG3 LYS A 3 -3.729 -2.056 0.286 1.00 62.41 H new ATOM 0 HD2 LYS A 3 -1.875 -3.024 2.009 1.00 61.41 H new ATOM 0 HD3 LYS A 3 -0.915 -1.761 1.264 1.00 61.41 H new ATOM 0 HE2 LYS A 3 -3.669 -0.937 2.014 1.00 34.41 H new ATOM 0 HE3 LYS A 3 -2.650 -1.384 3.368 1.00 34.41 H new ATOM 0 HZ1 LYS A 3 -2.460 0.963 2.865 1.00 3.34 H new ATOM 0 HZ2 LYS A 3 -0.974 0.190 2.590 1.00 3.34 H new ATOM 0 HZ3 LYS A 3 -1.961 0.622 1.278 1.00 3.34 H new ATOM 64 N THR A 4 -1.707 -2.037 -3.188 1.00 15.31 N ATOM 65 CA THR A 4 -2.234 -1.256 -4.300 1.00 42.31 C ATOM 66 C THR A 4 -2.543 -2.145 -5.499 1.00 23.00 C ATOM 67 O THR A 4 -3.676 -2.214 -5.976 1.00 23.13 O ATOM 68 CB THR A 4 -1.245 -0.156 -4.732 1.00 71.30 C ATOM 69 OG1 THR A 4 -0.050 -0.236 -3.947 1.00 61.44 O ATOM 70 CG2 THR A 4 -1.868 1.223 -4.577 1.00 60.11 C ATOM 0 H THR A 4 -0.848 -1.666 -2.782 1.00 15.31 H new ATOM 0 HA THR A 4 -3.155 -0.790 -3.950 1.00 42.31 H new ATOM 0 HB THR A 4 -1.000 -0.311 -5.783 1.00 71.30 H new ATOM 0 HG1 THR A 4 0.574 0.465 -4.229 1.00 61.44 H new ATOM 0 HG21 THR A 4 -1.151 1.983 -4.888 1.00 60.11 H new ATOM 0 HG22 THR A 4 -2.761 1.291 -5.198 1.00 60.11 H new ATOM 0 HG23 THR A 4 -2.139 1.385 -3.534 1.00 60.11 H new ATOM 78 N PRO A 5 -1.513 -2.844 -5.999 1.00 42.34 N ATOM 79 CA PRO A 5 -1.650 -3.743 -7.149 1.00 15.11 C ATOM 80 C PRO A 5 -2.462 -4.990 -6.815 1.00 63.33 C ATOM 81 O PRO A 5 -3.287 -5.439 -7.612 1.00 0.13 O ATOM 82 CB PRO A 5 -0.204 -4.119 -7.481 1.00 11.44 C ATOM 83 CG PRO A 5 0.535 -3.950 -6.198 1.00 13.20 C ATOM 84 CD PRO A 5 -0.135 -2.810 -5.481 1.00 61.03 C ATOM 0 HA PRO A 5 -2.181 -3.270 -7.975 1.00 15.11 H new ATOM 0 HB2 PRO A 5 -0.135 -5.144 -7.846 1.00 11.44 H new ATOM 0 HB3 PRO A 5 0.204 -3.475 -8.261 1.00 11.44 H new ATOM 0 HG2 PRO A 5 0.496 -4.862 -5.602 1.00 13.20 H new ATOM 0 HG3 PRO A 5 1.587 -3.732 -6.380 1.00 13.20 H new ATOM 0 HD2 PRO A 5 -0.109 -2.944 -4.400 1.00 61.03 H new ATOM 0 HD3 PRO A 5 0.352 -1.859 -5.696 1.00 61.03 H new ATOM 92 N THR A 6 -2.223 -5.547 -5.632 1.00 65.41 N ATOM 93 CA THR A 6 -2.930 -6.743 -5.193 1.00 73.43 C ATOM 94 C THR A 6 -4.440 -6.546 -5.264 1.00 52.15 C ATOM 95 O THR A 6 -5.187 -7.484 -5.546 1.00 21.44 O ATOM 96 CB THR A 6 -2.542 -7.130 -3.754 1.00 2.23 C ATOM 97 OG1 THR A 6 -3.118 -6.204 -2.826 1.00 32.24 O ATOM 98 CG2 THR A 6 -1.030 -7.147 -3.588 1.00 22.45 C ATOM 0 H THR A 6 -1.544 -5.188 -4.960 1.00 65.41 H new ATOM 0 HA THR A 6 -2.638 -7.547 -5.868 1.00 73.43 H new ATOM 0 HB THR A 6 -2.925 -8.131 -3.554 1.00 2.23 H new ATOM 0 HG1 THR A 6 -3.239 -5.335 -3.263 1.00 32.24 H new ATOM 0 HG21 THR A 6 -0.780 -7.423 -2.564 1.00 22.45 H new ATOM 0 HG22 THR A 6 -0.597 -7.873 -4.276 1.00 22.45 H new ATOM 0 HG23 THR A 6 -0.629 -6.157 -3.805 1.00 22.45 H new ATOM 106 N LEU A 7 -4.884 -5.320 -5.009 1.00 74.40 N ATOM 107 CA LEU A 7 -6.307 -4.999 -5.045 1.00 30.20 C ATOM 108 C LEU A 7 -6.727 -4.540 -6.438 1.00 24.22 C ATOM 109 O LEU A 7 -7.916 -4.456 -6.744 1.00 32.14 O ATOM 110 CB LEU A 7 -6.631 -3.912 -4.018 1.00 63.53 C ATOM 111 CG LEU A 7 -8.058 -3.911 -3.470 1.00 53.54 C ATOM 112 CD1 LEU A 7 -8.235 -5.013 -2.438 1.00 74.32 C ATOM 113 CD2 LEU A 7 -8.397 -2.555 -2.868 1.00 43.53 C ATOM 0 H LEU A 7 -4.280 -4.532 -4.775 1.00 74.40 H new ATOM 0 HA LEU A 7 -6.864 -5.902 -4.797 1.00 30.20 H new ATOM 0 HB2 LEU A 7 -5.941 -4.015 -3.180 1.00 63.53 H new ATOM 0 HB3 LEU A 7 -6.437 -2.941 -4.473 1.00 63.53 H new ATOM 0 HG LEU A 7 -8.743 -4.102 -4.296 1.00 53.54 H new ATOM 0 HD11 LEU A 7 -9.257 -4.996 -2.059 1.00 74.32 H new ATOM 0 HD12 LEU A 7 -8.035 -5.980 -2.900 1.00 74.32 H new ATOM 0 HD13 LEU A 7 -7.540 -4.854 -1.613 1.00 74.32 H new ATOM 0 HD21 LEU A 7 -9.417 -2.573 -2.483 1.00 43.53 H new ATOM 0 HD22 LEU A 7 -7.706 -2.335 -2.055 1.00 43.53 H new ATOM 0 HD23 LEU A 7 -8.312 -1.785 -3.635 1.00 43.53 H new ATOM 125 N LYS A 8 -5.742 -4.246 -7.280 1.00 22.12 N ATOM 126 CA LYS A 8 -6.007 -3.799 -8.642 1.00 70.00 C ATOM 127 C LYS A 8 -6.102 -4.986 -9.595 1.00 53.14 C ATOM 128 O LYS A 8 -7.155 -5.242 -10.180 1.00 13.01 O ATOM 129 CB LYS A 8 -4.908 -2.842 -9.110 1.00 20.41 C ATOM 130 CG LYS A 8 -5.261 -2.084 -10.378 1.00 23.40 C ATOM 131 CD LYS A 8 -4.392 -0.850 -10.550 1.00 4.24 C ATOM 132 CE LYS A 8 -5.124 0.412 -10.119 1.00 20.34 C ATOM 133 NZ LYS A 8 -5.678 1.156 -11.283 1.00 13.41 N ATOM 0 H LYS A 8 -4.752 -4.309 -7.043 1.00 22.12 H new ATOM 0 HA LYS A 8 -6.963 -3.275 -8.646 1.00 70.00 H new ATOM 0 HB2 LYS A 8 -4.699 -2.126 -8.315 1.00 20.41 H new ATOM 0 HB3 LYS A 8 -3.992 -3.408 -9.278 1.00 20.41 H new ATOM 0 HG2 LYS A 8 -5.139 -2.739 -11.241 1.00 23.40 H new ATOM 0 HG3 LYS A 8 -6.310 -1.790 -10.347 1.00 23.40 H new ATOM 0 HD2 LYS A 8 -3.480 -0.961 -9.963 1.00 4.24 H new ATOM 0 HD3 LYS A 8 -4.091 -0.759 -11.593 1.00 4.24 H new ATOM 0 HE2 LYS A 8 -5.933 0.148 -9.438 1.00 20.34 H new ATOM 0 HE3 LYS A 8 -4.441 1.058 -9.567 1.00 20.34 H new ATOM 0 HZ1 LYS A 8 -6.169 2.009 -10.948 1.00 13.41 H new ATOM 0 HZ2 LYS A 8 -4.903 1.430 -11.920 1.00 13.41 H new ATOM 0 HZ3 LYS A 8 -6.349 0.549 -11.795 1.00 13.41 H new ATOM 147 N TYR A 9 -4.997 -5.708 -9.746 1.00 54.55 N ATOM 148 CA TYR A 9 -4.957 -6.867 -10.630 1.00 4.03 C ATOM 149 C TYR A 9 -5.474 -8.113 -9.917 1.00 43.02 C ATOM 150 O TYR A 9 -6.254 -8.884 -10.477 1.00 11.42 O ATOM 151 CB TYR A 9 -3.530 -7.105 -11.127 1.00 61.51 C ATOM 152 CG TYR A 9 -3.409 -7.124 -12.634 1.00 52.52 C ATOM 153 CD1 TYR A 9 -3.455 -5.945 -13.368 1.00 42.43 C ATOM 154 CD2 TYR A 9 -3.251 -8.319 -13.324 1.00 44.00 C ATOM 155 CE1 TYR A 9 -3.346 -5.956 -14.745 1.00 64.15 C ATOM 156 CE2 TYR A 9 -3.139 -8.340 -14.701 1.00 11.13 C ATOM 157 CZ TYR A 9 -3.187 -7.156 -15.407 1.00 34.10 C ATOM 158 OH TYR A 9 -3.078 -7.173 -16.779 1.00 12.24 O ATOM 0 H TYR A 9 -4.118 -5.511 -9.268 1.00 54.55 H new ATOM 0 HA TYR A 9 -5.603 -6.665 -11.484 1.00 4.03 H new ATOM 0 HB2 TYR A 9 -2.881 -6.325 -10.729 1.00 61.51 H new ATOM 0 HB3 TYR A 9 -3.169 -8.054 -10.730 1.00 61.51 H new ATOM 0 HD1 TYR A 9 -3.578 -5.004 -12.853 1.00 42.43 H new ATOM 0 HD2 TYR A 9 -3.215 -9.248 -12.775 1.00 44.00 H new ATOM 0 HE1 TYR A 9 -3.385 -5.030 -15.300 1.00 64.15 H new ATOM 0 HE2 TYR A 9 -3.015 -9.278 -15.222 1.00 11.13 H new ATOM 0 HH TYR A 9 -2.970 -8.097 -17.087 1.00 12.24 H new ATOM 168 N PHE A 10 -5.033 -8.304 -8.678 1.00 52.40 N ATOM 169 CA PHE A 10 -5.450 -9.456 -7.887 1.00 52.32 C ATOM 170 C PHE A 10 -6.756 -9.167 -7.152 1.00 42.11 C ATOM 171 O PHE A 10 -7.313 -10.039 -6.487 1.00 62.43 O ATOM 172 CB PHE A 10 -4.359 -9.834 -6.883 1.00 53.41 C ATOM 173 CG PHE A 10 -3.556 -11.034 -7.294 1.00 61.14 C ATOM 174 CD1 PHE A 10 -4.014 -12.315 -7.030 1.00 12.32 C ATOM 175 CD2 PHE A 10 -2.343 -10.882 -7.946 1.00 63.21 C ATOM 176 CE1 PHE A 10 -3.276 -13.421 -7.406 1.00 54.05 C ATOM 177 CE2 PHE A 10 -1.601 -11.985 -8.326 1.00 4.14 C ATOM 178 CZ PHE A 10 -2.069 -13.256 -8.056 1.00 42.13 C ATOM 0 H PHE A 10 -4.387 -7.676 -8.200 1.00 52.40 H new ATOM 0 HA PHE A 10 -5.614 -10.292 -8.567 1.00 52.32 H new ATOM 0 HB2 PHE A 10 -3.688 -8.985 -6.751 1.00 53.41 H new ATOM 0 HB3 PHE A 10 -4.820 -10.029 -5.915 1.00 53.41 H new ATOM 0 HD1 PHE A 10 -4.959 -12.450 -6.524 1.00 12.32 H new ATOM 0 HD2 PHE A 10 -1.973 -9.890 -8.160 1.00 63.21 H new ATOM 0 HE1 PHE A 10 -3.643 -14.414 -7.192 1.00 54.05 H new ATOM 0 HE2 PHE A 10 -0.657 -11.853 -8.833 1.00 4.14 H new ATOM 0 HZ PHE A 10 -1.492 -14.119 -8.353 1.00 42.13 H new ATOM 188 N GLY A 11 -7.238 -7.934 -7.277 1.00 34.21 N ATOM 189 CA GLY A 11 -8.474 -7.551 -6.619 1.00 22.00 C ATOM 190 C GLY A 11 -9.605 -8.520 -6.900 1.00 21.34 C ATOM 191 O GLY A 11 -10.129 -9.156 -5.985 1.00 45.35 O ATOM 0 H GLY A 11 -6.795 -7.194 -7.822 1.00 34.21 H new ATOM 0 HA2 GLY A 11 -8.307 -7.495 -5.543 1.00 22.00 H new ATOM 0 HA3 GLY A 11 -8.764 -6.554 -6.949 1.00 22.00 H new ATOM 195 N GLY A 12 -9.984 -8.633 -8.169 1.00 34.30 N ATOM 196 CA GLY A 12 -11.060 -9.533 -8.544 1.00 42.45 C ATOM 197 C GLY A 12 -10.814 -10.955 -8.083 1.00 25.30 C ATOM 198 O GLY A 12 -11.754 -11.732 -7.912 1.00 44.24 O ATOM 0 H GLY A 12 -9.566 -8.118 -8.944 1.00 34.30 H new ATOM 0 HA2 GLY A 12 -11.996 -9.173 -8.117 1.00 42.45 H new ATOM 0 HA3 GLY A 12 -11.178 -9.521 -9.627 1.00 42.45 H new ATOM 202 N PHE A 13 -9.546 -11.299 -7.882 1.00 22.43 N ATOM 203 CA PHE A 13 -9.178 -12.640 -7.440 1.00 13.42 C ATOM 204 C PHE A 13 -9.339 -12.777 -5.929 1.00 32.23 C ATOM 205 O PHE A 13 -9.669 -13.850 -5.424 1.00 42.31 O ATOM 206 CB PHE A 13 -7.736 -12.954 -7.841 1.00 62.32 C ATOM 207 CG PHE A 13 -7.350 -14.388 -7.616 1.00 30.34 C ATOM 208 CD1 PHE A 13 -7.229 -14.893 -6.331 1.00 3.11 C ATOM 209 CD2 PHE A 13 -7.109 -15.232 -8.688 1.00 53.32 C ATOM 210 CE1 PHE A 13 -6.873 -16.212 -6.121 1.00 10.23 C ATOM 211 CE2 PHE A 13 -6.754 -16.552 -8.484 1.00 42.21 C ATOM 212 CZ PHE A 13 -6.637 -17.043 -7.199 1.00 5.45 C ATOM 0 H PHE A 13 -8.756 -10.668 -8.018 1.00 22.43 H new ATOM 0 HA PHE A 13 -9.846 -13.352 -7.925 1.00 13.42 H new ATOM 0 HB2 PHE A 13 -7.599 -12.710 -8.895 1.00 62.32 H new ATOM 0 HB3 PHE A 13 -7.062 -12.311 -7.275 1.00 62.32 H new ATOM 0 HD1 PHE A 13 -7.415 -14.249 -5.484 1.00 3.11 H new ATOM 0 HD2 PHE A 13 -7.200 -14.854 -9.696 1.00 53.32 H new ATOM 0 HE1 PHE A 13 -6.779 -16.593 -5.115 1.00 10.23 H new ATOM 0 HE2 PHE A 13 -6.568 -17.199 -9.329 1.00 42.21 H new ATOM 0 HZ PHE A 13 -6.362 -18.075 -7.037 1.00 5.45 H new ATOM 222 N ASN A 14 -9.103 -11.683 -5.212 1.00 52.24 N ATOM 223 CA ASN A 14 -9.220 -11.681 -3.759 1.00 14.33 C ATOM 224 C ASN A 14 -10.674 -11.857 -3.330 1.00 20.20 C ATOM 225 O ASN A 14 -10.967 -12.034 -2.147 1.00 45.32 O ATOM 226 CB ASN A 14 -8.662 -10.378 -3.183 1.00 42.21 C ATOM 227 CG ASN A 14 -7.152 -10.297 -3.294 1.00 25.40 C ATOM 228 OD1 ASN A 14 -6.614 -9.445 -4.002 1.00 34.14 O ATOM 229 ND2 ASN A 14 -6.459 -11.188 -2.593 1.00 42.41 N ATOM 0 H ASN A 14 -8.830 -10.786 -5.614 1.00 52.24 H new ATOM 0 HA ASN A 14 -8.641 -12.519 -3.372 1.00 14.33 H new ATOM 0 HB2 ASN A 14 -9.108 -9.532 -3.706 1.00 42.21 H new ATOM 0 HB3 ASN A 14 -8.952 -10.293 -2.136 1.00 42.21 H new ATOM 0 HD21 ASN A 14 -5.440 -11.184 -2.629 1.00 42.41 H new ATOM 0 HD22 ASN A 14 -6.946 -11.876 -2.019 1.00 42.41 H new ATOM 236 N PHE A 15 -11.581 -11.809 -4.300 1.00 12.22 N ATOM 237 CA PHE A 15 -13.005 -11.963 -4.023 1.00 43.04 C ATOM 238 C PHE A 15 -13.247 -13.099 -3.034 1.00 23.01 C ATOM 239 O PHE A 15 -14.179 -13.049 -2.231 1.00 65.51 O ATOM 240 CB PHE A 15 -13.772 -12.229 -5.320 1.00 62.13 C ATOM 241 CG PHE A 15 -14.735 -11.135 -5.682 1.00 35.20 C ATOM 242 CD1 PHE A 15 -14.478 -9.821 -5.326 1.00 32.35 C ATOM 243 CD2 PHE A 15 -15.899 -11.421 -6.378 1.00 20.11 C ATOM 244 CE1 PHE A 15 -15.363 -8.812 -5.657 1.00 63.21 C ATOM 245 CE2 PHE A 15 -16.787 -10.416 -6.713 1.00 21.24 C ATOM 246 CZ PHE A 15 -16.519 -9.110 -6.351 1.00 31.43 C ATOM 0 H PHE A 15 -11.356 -11.665 -5.284 1.00 12.22 H new ATOM 0 HA PHE A 15 -13.366 -11.035 -3.579 1.00 43.04 H new ATOM 0 HB2 PHE A 15 -13.059 -12.359 -6.134 1.00 62.13 H new ATOM 0 HB3 PHE A 15 -14.319 -13.167 -5.223 1.00 62.13 H new ATOM 0 HD1 PHE A 15 -13.575 -9.582 -4.783 1.00 32.35 H new ATOM 0 HD2 PHE A 15 -16.115 -12.441 -6.662 1.00 20.11 H new ATOM 0 HE1 PHE A 15 -15.151 -7.792 -5.373 1.00 63.21 H new ATOM 0 HE2 PHE A 15 -17.690 -10.652 -7.257 1.00 21.24 H new ATOM 0 HZ PHE A 15 -17.212 -8.324 -6.610 1.00 31.43 H new ATOM 256 N SER A 16 -12.401 -14.122 -3.099 1.00 22.35 N ATOM 257 CA SER A 16 -12.524 -15.273 -2.212 1.00 35.41 C ATOM 258 C SER A 16 -12.077 -14.920 -0.797 1.00 4.11 C ATOM 259 O SER A 16 -12.639 -15.408 0.183 1.00 62.01 O ATOM 260 CB SER A 16 -11.696 -16.445 -2.744 1.00 10.45 C ATOM 261 OG SER A 16 -12.344 -17.681 -2.498 1.00 53.43 O ATOM 0 H SER A 16 -11.623 -14.177 -3.756 1.00 22.35 H new ATOM 0 HA SER A 16 -13.574 -15.564 -2.180 1.00 35.41 H new ATOM 0 HB2 SER A 16 -11.534 -16.323 -3.815 1.00 10.45 H new ATOM 0 HB3 SER A 16 -10.714 -16.445 -2.271 1.00 10.45 H new ATOM 0 HG SER A 16 -11.796 -18.413 -2.849 1.00 53.43 H new ATOM 267 N GLN A 17 -11.061 -14.068 -0.700 1.00 20.10 N ATOM 268 CA GLN A 17 -10.537 -13.649 0.595 1.00 63.44 C ATOM 269 C GLN A 17 -11.208 -12.363 1.064 1.00 53.14 C ATOM 270 O GLN A 17 -11.775 -12.310 2.156 1.00 41.24 O ATOM 271 CB GLN A 17 -9.022 -13.448 0.514 1.00 35.24 C ATOM 272 CG GLN A 17 -8.317 -13.597 1.853 1.00 72.52 C ATOM 273 CD GLN A 17 -8.626 -14.918 2.531 1.00 1.41 C ATOM 274 OE1 GLN A 17 -7.986 -15.934 2.258 1.00 11.41 O ATOM 275 NE2 GLN A 17 -9.611 -14.910 3.422 1.00 40.24 N ATOM 0 H GLN A 17 -10.585 -13.655 -1.502 1.00 20.10 H new ATOM 0 HA GLN A 17 -10.755 -14.435 1.318 1.00 63.44 H new ATOM 0 HB2 GLN A 17 -8.605 -14.169 -0.189 1.00 35.24 H new ATOM 0 HB3 GLN A 17 -8.816 -12.456 0.113 1.00 35.24 H new ATOM 0 HG2 GLN A 17 -7.241 -13.512 1.704 1.00 72.52 H new ATOM 0 HG3 GLN A 17 -8.613 -12.778 2.509 1.00 72.52 H new ATOM 0 HE21 GLN A 17 -10.115 -14.045 3.617 1.00 40.24 H new ATOM 0 HE22 GLN A 17 -9.863 -15.769 3.911 1.00 40.24 H new ATOM 284 N ILE A 18 -11.140 -11.329 0.232 1.00 14.21 N ATOM 285 CA ILE A 18 -11.743 -10.043 0.562 1.00 23.10 C ATOM 286 C ILE A 18 -13.264 -10.111 0.477 1.00 3.42 C ATOM 287 O ILE A 18 -13.960 -9.161 0.841 1.00 64.44 O ATOM 288 CB ILE A 18 -11.237 -8.928 -0.372 1.00 64.11 C ATOM 289 CG1 ILE A 18 -11.619 -9.235 -1.822 1.00 1.54 C ATOM 290 CG2 ILE A 18 -9.730 -8.769 -0.238 1.00 44.54 C ATOM 291 CD1 ILE A 18 -12.494 -8.174 -2.453 1.00 23.21 C ATOM 0 H ILE A 18 -10.674 -11.356 -0.675 1.00 14.21 H new ATOM 0 HA ILE A 18 -11.449 -9.810 1.585 1.00 23.10 H new ATOM 0 HB ILE A 18 -11.709 -7.989 -0.083 1.00 64.11 H new ATOM 0 HG12 ILE A 18 -10.710 -9.344 -2.414 1.00 1.54 H new ATOM 0 HG13 ILE A 18 -12.139 -10.192 -1.858 1.00 1.54 H new ATOM 0 HG21 ILE A 18 -9.387 -7.977 -0.904 1.00 44.54 H new ATOM 0 HG22 ILE A 18 -9.482 -8.510 0.791 1.00 44.54 H new ATOM 0 HG23 ILE A 18 -9.240 -9.705 -0.505 1.00 44.54 H new ATOM 0 HD11 ILE A 18 -12.726 -8.457 -3.480 1.00 23.21 H new ATOM 0 HD12 ILE A 18 -13.419 -8.080 -1.885 1.00 23.21 H new ATOM 0 HD13 ILE A 18 -11.968 -7.219 -2.450 1.00 23.21 H new ATOM 303 N LEU A 19 -13.774 -11.239 -0.003 1.00 53.12 N ATOM 304 CA LEU A 19 -15.214 -11.432 -0.134 1.00 74.32 C ATOM 305 C LEU A 19 -15.978 -10.442 0.739 1.00 74.01 C ATOM 306 O LEU A 19 -17.207 -10.477 0.805 1.00 0.33 O ATOM 307 CB LEU A 19 -15.593 -12.864 0.247 1.00 34.34 C ATOM 308 CG LEU A 19 -16.957 -13.351 -0.244 1.00 31.21 C ATOM 309 CD1 LEU A 19 -17.003 -13.364 -1.764 1.00 35.01 C ATOM 310 CD2 LEU A 19 -17.262 -14.734 0.313 1.00 64.55 C ATOM 0 H LEU A 19 -13.212 -12.034 -0.308 1.00 53.12 H new ATOM 0 HA LEU A 19 -15.486 -11.255 -1.175 1.00 74.32 H new ATOM 0 HB2 LEU A 19 -14.828 -13.536 -0.141 1.00 34.34 H new ATOM 0 HB3 LEU A 19 -15.569 -12.948 1.334 1.00 34.34 H new ATOM 0 HG LEU A 19 -17.719 -12.660 0.116 1.00 31.21 H new ATOM 0 HD11 LEU A 19 -17.981 -13.713 -2.095 1.00 35.01 H new ATOM 0 HD12 LEU A 19 -16.830 -12.356 -2.142 1.00 35.01 H new ATOM 0 HD13 LEU A 19 -16.231 -14.032 -2.146 1.00 35.01 H new ATOM 0 HD21 LEU A 19 -18.236 -15.064 -0.047 1.00 64.55 H new ATOM 0 HD22 LEU A 19 -16.496 -15.436 -0.017 1.00 64.55 H new ATOM 0 HD23 LEU A 19 -17.272 -14.693 1.402 1.00 64.55 H new TER 322 LEU A 19