USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= -0.786 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 -27:sc= -0.0868 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= -0.404 K(o=-0.4,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.229 X(o=-0.23,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.286 0.616 -0.477 1.00 75.31 N ATOM 2 CA MET A 1 1.615 0.541 -1.073 1.00 34.45 C ATOM 3 C MET A 1 1.845 -0.822 -1.719 1.00 14.13 C ATOM 4 O MET A 1 2.194 -0.910 -2.896 1.00 1.42 O ATOM 5 CB MET A 1 2.687 0.803 -0.013 1.00 51.34 C ATOM 6 CG MET A 1 3.262 2.209 -0.067 1.00 4.21 C ATOM 7 SD MET A 1 2.167 3.437 0.671 1.00 71.40 S ATOM 8 CE MET A 1 1.881 4.519 -0.727 1.00 51.11 C ATOM 0 H1 MET A 1 0.152 1.552 -0.044 1.00 75.31 H new ATOM 0 H2 MET A 1 -0.434 0.469 -1.213 1.00 75.31 H new ATOM 0 H3 MET A 1 0.190 -0.120 0.252 1.00 75.31 H new ATOM 0 HA MET A 1 1.683 1.306 -1.846 1.00 34.45 H new ATOM 0 HB2 MET A 1 2.259 0.632 0.975 1.00 51.34 H new ATOM 0 HB3 MET A 1 3.496 0.083 -0.140 1.00 51.34 H new ATOM 0 HG2 MET A 1 4.221 2.225 0.451 1.00 4.21 H new ATOM 0 HG3 MET A 1 3.456 2.478 -1.105 1.00 4.21 H new ATOM 0 HE1 MET A 1 1.219 5.332 -0.428 1.00 51.11 H new ATOM 0 HE2 MET A 1 2.831 4.931 -1.068 1.00 51.11 H new ATOM 0 HE3 MET A 1 1.419 3.954 -1.536 1.00 51.11 H new ATOM 18 N TRP A 2 1.647 -1.881 -0.942 1.00 13.30 N ATOM 19 CA TRP A 2 1.833 -3.239 -1.440 1.00 22.03 C ATOM 20 C TRP A 2 0.499 -3.862 -1.834 1.00 33.31 C ATOM 21 O TRP A 2 0.429 -4.671 -2.760 1.00 11.12 O ATOM 22 CB TRP A 2 2.520 -4.102 -0.380 1.00 63.44 C ATOM 23 CG TRP A 2 3.562 -5.019 -0.946 1.00 64.20 C ATOM 24 CD1 TRP A 2 3.350 -6.217 -1.567 1.00 24.14 C ATOM 25 CD2 TRP A 2 4.979 -4.813 -0.941 1.00 2.13 C ATOM 26 NE1 TRP A 2 4.550 -6.768 -1.947 1.00 63.05 N ATOM 27 CE2 TRP A 2 5.565 -5.926 -1.576 1.00 15.22 C ATOM 28 CE3 TRP A 2 5.810 -3.796 -0.463 1.00 41.14 C ATOM 29 CZ2 TRP A 2 6.941 -6.048 -1.743 1.00 43.11 C ATOM 30 CZ3 TRP A 2 7.176 -3.919 -0.630 1.00 4.21 C ATOM 31 CH2 TRP A 2 7.731 -5.037 -1.266 1.00 21.40 C ATOM 0 H TRP A 2 1.358 -1.826 0.035 1.00 13.30 H new ATOM 0 HA TRP A 2 2.466 -3.191 -2.326 1.00 22.03 H new ATOM 0 HB2 TRP A 2 2.983 -3.453 0.363 1.00 63.44 H new ATOM 0 HB3 TRP A 2 1.767 -4.695 0.139 1.00 63.44 H new ATOM 0 HD1 TRP A 2 2.382 -6.665 -1.735 1.00 24.14 H new ATOM 0 HE1 TRP A 2 4.666 -7.660 -2.428 1.00 63.05 H new ATOM 0 HE3 TRP A 2 5.392 -2.930 0.028 1.00 41.14 H new ATOM 0 HZ2 TRP A 2 7.371 -6.910 -2.232 1.00 43.11 H new ATOM 0 HZ3 TRP A 2 7.827 -3.139 -0.264 1.00 4.21 H new ATOM 0 HH2 TRP A 2 8.803 -5.103 -1.382 1.00 21.40 H new ATOM 42 N LYS A 3 -0.559 -3.482 -1.126 1.00 53.41 N ATOM 43 CA LYS A 3 -1.893 -4.002 -1.403 1.00 10.22 C ATOM 44 C LYS A 3 -2.542 -3.249 -2.560 1.00 4.42 C ATOM 45 O LYS A 3 -3.577 -3.664 -3.083 1.00 4.44 O ATOM 46 CB LYS A 3 -2.773 -3.897 -0.155 1.00 42.20 C ATOM 47 CG LYS A 3 -2.976 -2.471 0.328 1.00 72.13 C ATOM 48 CD LYS A 3 -2.593 -2.318 1.790 1.00 14.41 C ATOM 49 CE LYS A 3 -2.739 -0.877 2.256 1.00 1.00 C ATOM 50 NZ LYS A 3 -2.278 -0.699 3.661 1.00 71.21 N ATOM 0 H LYS A 3 -0.519 -2.815 -0.355 1.00 53.41 H new ATOM 0 HA LYS A 3 -1.795 -5.050 -1.685 1.00 10.22 H new ATOM 0 HB2 LYS A 3 -3.745 -4.341 -0.368 1.00 42.20 H new ATOM 0 HB3 LYS A 3 -2.323 -4.483 0.647 1.00 42.20 H new ATOM 0 HG2 LYS A 3 -2.377 -1.792 -0.279 1.00 72.13 H new ATOM 0 HG3 LYS A 3 -4.019 -2.185 0.192 1.00 72.13 H new ATOM 0 HD2 LYS A 3 -3.222 -2.965 2.402 1.00 14.41 H new ATOM 0 HD3 LYS A 3 -1.563 -2.646 1.934 1.00 14.41 H new ATOM 0 HE2 LYS A 3 -2.165 -0.223 1.600 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -3.783 -0.573 2.175 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -2.394 0.296 3.941 1.00 71.21 H new ATOM 0 HZ2 LYS A 3 -2.843 -1.304 4.291 1.00 71.21 H new ATOM 0 HZ3 LYS A 3 -1.275 -0.965 3.734 1.00 71.21 H new ATOM 64 N THR A 4 -1.926 -2.139 -2.957 1.00 71.21 N ATOM 65 CA THR A 4 -2.443 -1.329 -4.052 1.00 51.53 C ATOM 66 C THR A 4 -2.749 -2.186 -5.275 1.00 22.53 C ATOM 67 O THR A 4 -3.879 -2.239 -5.759 1.00 75.02 O ATOM 68 CB THR A 4 -1.448 -0.223 -4.451 1.00 42.33 C ATOM 69 OG1 THR A 4 -0.255 -0.331 -3.666 1.00 50.35 O ATOM 70 CG2 THR A 4 -2.064 1.155 -4.260 1.00 31.14 C ATOM 0 H THR A 4 -1.069 -1.781 -2.536 1.00 71.21 H new ATOM 0 HA THR A 4 -3.364 -0.868 -3.695 1.00 51.53 H new ATOM 0 HB THR A 4 -1.202 -0.350 -5.505 1.00 42.33 H new ATOM 0 HG1 THR A 4 0.373 0.375 -3.927 1.00 50.35 H new ATOM 0 HG21 THR A 4 -1.342 1.919 -4.548 1.00 31.14 H new ATOM 0 HG22 THR A 4 -2.955 1.244 -4.881 1.00 31.14 H new ATOM 0 HG23 THR A 4 -2.337 1.290 -3.213 1.00 31.14 H new ATOM 78 N PRO A 5 -1.719 -2.877 -5.787 1.00 0.42 N ATOM 79 CA PRO A 5 -1.854 -3.746 -6.959 1.00 63.31 C ATOM 80 C PRO A 5 -2.672 -4.998 -6.661 1.00 64.31 C ATOM 81 O PRO A 5 -3.496 -5.422 -7.472 1.00 31.12 O ATOM 82 CB PRO A 5 -0.407 -4.119 -7.292 1.00 70.41 C ATOM 83 CG PRO A 5 0.325 -3.986 -6.002 1.00 4.43 C ATOM 84 CD PRO A 5 -0.344 -2.861 -5.260 1.00 62.44 C ATOM 0 HA PRO A 5 -2.380 -3.251 -7.775 1.00 63.31 H new ATOM 0 HB2 PRO A 5 -0.340 -5.134 -7.682 1.00 70.41 H new ATOM 0 HB3 PRO A 5 0.007 -3.457 -8.052 1.00 70.41 H new ATOM 0 HG2 PRO A 5 0.279 -4.913 -5.430 1.00 4.43 H new ATOM 0 HG3 PRO A 5 1.379 -3.769 -6.172 1.00 4.43 H new ATOM 0 HD2 PRO A 5 -0.325 -3.023 -4.182 1.00 62.44 H new ATOM 0 HD3 PRO A 5 0.148 -1.907 -5.448 1.00 62.44 H new ATOM 92 N THR A 6 -2.439 -5.587 -5.492 1.00 71.41 N ATOM 93 CA THR A 6 -3.154 -6.791 -5.087 1.00 63.34 C ATOM 94 C THR A 6 -4.662 -6.585 -5.158 1.00 14.03 C ATOM 95 O THR A 6 -5.413 -7.513 -5.463 1.00 43.25 O ATOM 96 CB THR A 6 -2.771 -7.218 -3.657 1.00 54.44 C ATOM 97 OG1 THR A 6 -3.351 -6.318 -2.706 1.00 52.34 O ATOM 98 CG2 THR A 6 -1.260 -7.241 -3.485 1.00 51.44 C ATOM 0 H THR A 6 -1.761 -5.250 -4.809 1.00 71.41 H new ATOM 0 HA THR A 6 -2.865 -7.579 -5.782 1.00 63.34 H new ATOM 0 HB THR A 6 -3.155 -8.224 -3.486 1.00 54.44 H new ATOM 0 HG1 THR A 6 -3.484 -5.442 -3.124 1.00 52.34 H new ATOM 0 HG21 THR A 6 -1.014 -7.545 -2.468 1.00 51.44 H new ATOM 0 HG22 THR A 6 -0.824 -7.948 -4.191 1.00 51.44 H new ATOM 0 HG23 THR A 6 -0.857 -6.246 -3.673 1.00 51.44 H new ATOM 106 N LEU A 7 -5.102 -5.364 -4.874 1.00 4.13 N ATOM 107 CA LEU A 7 -6.523 -5.035 -4.906 1.00 24.24 C ATOM 108 C LEU A 7 -6.936 -4.540 -6.288 1.00 10.03 C ATOM 109 O LEU A 7 -8.124 -4.443 -6.595 1.00 34.31 O ATOM 110 CB LEU A 7 -6.844 -3.973 -3.853 1.00 51.53 C ATOM 111 CG LEU A 7 -7.578 -4.464 -2.605 1.00 71.33 C ATOM 112 CD1 LEU A 7 -7.714 -3.341 -1.589 1.00 31.32 C ATOM 113 CD2 LEU A 7 -8.946 -5.020 -2.975 1.00 43.11 C ATOM 0 H LEU A 7 -4.495 -4.585 -4.619 1.00 4.13 H new ATOM 0 HA LEU A 7 -7.086 -5.941 -4.682 1.00 24.24 H new ATOM 0 HB2 LEU A 7 -5.910 -3.506 -3.540 1.00 51.53 H new ATOM 0 HB3 LEU A 7 -7.447 -3.196 -4.322 1.00 51.53 H new ATOM 0 HG LEU A 7 -6.992 -5.265 -2.154 1.00 71.33 H new ATOM 0 HD11 LEU A 7 -8.239 -3.709 -0.708 1.00 31.32 H new ATOM 0 HD12 LEU A 7 -6.723 -2.989 -1.301 1.00 31.32 H new ATOM 0 HD13 LEU A 7 -8.277 -2.518 -2.029 1.00 31.32 H new ATOM 0 HD21 LEU A 7 -9.454 -5.365 -2.075 1.00 43.11 H new ATOM 0 HD22 LEU A 7 -9.540 -4.239 -3.450 1.00 43.11 H new ATOM 0 HD23 LEU A 7 -8.825 -5.855 -3.665 1.00 43.11 H new ATOM 125 N LYS A 8 -5.947 -4.229 -7.119 1.00 74.23 N ATOM 126 CA LYS A 8 -6.207 -3.747 -8.471 1.00 23.32 C ATOM 127 C LYS A 8 -6.303 -4.910 -9.454 1.00 12.32 C ATOM 128 O LYS A 8 -7.355 -5.147 -10.048 1.00 71.10 O ATOM 129 CB LYS A 8 -5.103 -2.783 -8.911 1.00 62.33 C ATOM 130 CG LYS A 8 -5.394 -2.086 -10.229 1.00 61.40 C ATOM 131 CD LYS A 8 -4.368 -1.005 -10.527 1.00 34.44 C ATOM 132 CE LYS A 8 -3.336 -1.480 -11.538 1.00 52.41 C ATOM 133 NZ LYS A 8 -1.963 -1.025 -11.184 1.00 51.11 N ATOM 0 H LYS A 8 -4.958 -4.302 -6.880 1.00 74.23 H new ATOM 0 HA LYS A 8 -7.161 -3.220 -8.465 1.00 23.32 H new ATOM 0 HB2 LYS A 8 -4.959 -2.030 -8.136 1.00 62.33 H new ATOM 0 HB3 LYS A 8 -4.166 -3.333 -8.999 1.00 62.33 H new ATOM 0 HG2 LYS A 8 -5.397 -2.819 -11.036 1.00 61.40 H new ATOM 0 HG3 LYS A 8 -6.390 -1.644 -10.196 1.00 61.40 H new ATOM 0 HD2 LYS A 8 -4.873 -0.118 -10.910 1.00 34.44 H new ATOM 0 HD3 LYS A 8 -3.867 -0.713 -9.604 1.00 34.44 H new ATOM 0 HE2 LYS A 8 -3.355 -2.568 -11.593 1.00 52.41 H new ATOM 0 HE3 LYS A 8 -3.599 -1.107 -12.528 1.00 52.41 H new ATOM 0 HZ1 LYS A 8 -1.289 -1.369 -11.897 1.00 51.11 H new ATOM 0 HZ2 LYS A 8 -1.938 0.014 -11.157 1.00 51.11 H new ATOM 0 HZ3 LYS A 8 -1.702 -1.402 -10.251 1.00 51.11 H new ATOM 147 N TYR A 9 -5.200 -5.632 -9.619 1.00 54.41 N ATOM 148 CA TYR A 9 -5.161 -6.769 -10.531 1.00 1.22 C ATOM 149 C TYR A 9 -5.686 -8.030 -9.852 1.00 13.12 C ATOM 150 O TYR A 9 -6.467 -8.783 -10.434 1.00 15.15 O ATOM 151 CB TYR A 9 -3.733 -7.001 -11.028 1.00 72.02 C ATOM 152 CG TYR A 9 -3.613 -7.022 -12.535 1.00 41.23 C ATOM 153 CD1 TYR A 9 -3.461 -5.844 -13.256 1.00 43.03 C ATOM 154 CD2 TYR A 9 -3.651 -8.220 -13.238 1.00 45.22 C ATOM 155 CE1 TYR A 9 -3.351 -5.858 -14.633 1.00 73.42 C ATOM 156 CE2 TYR A 9 -3.540 -8.244 -14.615 1.00 54.11 C ATOM 157 CZ TYR A 9 -3.391 -7.061 -15.308 1.00 55.31 C ATOM 158 OH TYR A 9 -3.281 -7.079 -16.680 1.00 33.44 O ATOM 0 H TYR A 9 -4.322 -5.450 -9.133 1.00 54.41 H new ATOM 0 HA TYR A 9 -5.803 -6.542 -11.382 1.00 1.22 H new ATOM 0 HB2 TYR A 9 -3.087 -6.218 -10.631 1.00 72.02 H new ATOM 0 HB3 TYR A 9 -3.368 -7.947 -10.629 1.00 72.02 H new ATOM 0 HD1 TYR A 9 -3.428 -4.901 -12.731 1.00 43.03 H new ATOM 0 HD2 TYR A 9 -3.769 -9.148 -12.699 1.00 45.22 H new ATOM 0 HE1 TYR A 9 -3.234 -4.933 -15.178 1.00 73.42 H new ATOM 0 HE2 TYR A 9 -3.570 -9.184 -15.146 1.00 54.11 H new ATOM 0 HH TYR A 9 -3.327 -8.004 -17.000 1.00 33.44 H new ATOM 168 N PHE A 10 -5.252 -8.253 -8.616 1.00 22.31 N ATOM 169 CA PHE A 10 -5.677 -9.423 -7.856 1.00 0.12 C ATOM 170 C PHE A 10 -6.984 -9.146 -7.118 1.00 23.40 C ATOM 171 O PHE A 10 -7.547 -10.033 -6.477 1.00 51.33 O ATOM 172 CB PHE A 10 -4.591 -9.831 -6.858 1.00 33.21 C ATOM 173 CG PHE A 10 -3.793 -11.025 -7.296 1.00 62.42 C ATOM 174 CD1 PHE A 10 -4.257 -12.310 -7.062 1.00 1.34 C ATOM 175 CD2 PHE A 10 -2.578 -10.864 -7.943 1.00 53.23 C ATOM 176 CE1 PHE A 10 -3.524 -13.410 -7.463 1.00 64.23 C ATOM 177 CE2 PHE A 10 -1.841 -11.961 -8.348 1.00 2.43 C ATOM 178 CZ PHE A 10 -2.315 -13.236 -8.108 1.00 43.52 C ATOM 0 H PHE A 10 -4.606 -7.639 -8.119 1.00 22.31 H new ATOM 0 HA PHE A 10 -5.842 -10.241 -8.557 1.00 0.12 H new ATOM 0 HB2 PHE A 10 -3.916 -8.989 -6.704 1.00 33.21 H new ATOM 0 HB3 PHE A 10 -5.056 -10.047 -5.896 1.00 33.21 H new ATOM 0 HD1 PHE A 10 -5.203 -12.453 -6.560 1.00 1.34 H new ATOM 0 HD2 PHE A 10 -2.202 -9.869 -8.133 1.00 53.23 H new ATOM 0 HE1 PHE A 10 -3.896 -14.406 -7.272 1.00 64.23 H new ATOM 0 HE2 PHE A 10 -0.896 -11.821 -8.851 1.00 2.43 H new ATOM 0 HZ PHE A 10 -1.742 -14.095 -8.424 1.00 43.52 H new ATOM 188 N GLY A 11 -7.460 -7.909 -7.213 1.00 41.42 N ATOM 189 CA GLY A 11 -8.696 -7.536 -6.550 1.00 22.11 C ATOM 190 C GLY A 11 -9.830 -8.495 -6.856 1.00 4.41 C ATOM 191 O GLY A 11 -10.359 -9.147 -5.958 1.00 33.52 O ATOM 0 H GLY A 11 -7.012 -7.158 -7.738 1.00 41.42 H new ATOM 0 HA2 GLY A 11 -8.532 -7.504 -5.473 1.00 22.11 H new ATOM 0 HA3 GLY A 11 -8.981 -6.530 -6.859 1.00 22.11 H new ATOM 195 N GLY A 12 -10.205 -8.578 -8.129 1.00 24.41 N ATOM 196 CA GLY A 12 -11.282 -9.465 -8.528 1.00 20.01 C ATOM 197 C GLY A 12 -11.043 -10.899 -8.097 1.00 41.51 C ATOM 198 O GLY A 12 -11.987 -11.675 -7.947 1.00 5.10 O ATOM 0 H GLY A 12 -9.782 -8.047 -8.891 1.00 24.41 H new ATOM 0 HA2 GLY A 12 -12.219 -9.111 -8.097 1.00 20.01 H new ATOM 0 HA3 GLY A 12 -11.396 -9.429 -9.611 1.00 20.01 H new ATOM 202 N PHE A 13 -9.777 -11.252 -7.899 1.00 12.10 N ATOM 203 CA PHE A 13 -9.416 -12.603 -7.485 1.00 55.04 C ATOM 204 C PHE A 13 -9.583 -12.773 -5.978 1.00 74.33 C ATOM 205 O PHE A 13 -9.919 -13.855 -5.499 1.00 31.22 O ATOM 206 CB PHE A 13 -7.974 -12.914 -7.889 1.00 23.34 C ATOM 207 CG PHE A 13 -7.595 -14.355 -7.696 1.00 1.15 C ATOM 208 CD1 PHE A 13 -7.480 -14.890 -6.423 1.00 33.32 C ATOM 209 CD2 PHE A 13 -7.353 -15.174 -8.787 1.00 0.41 C ATOM 210 CE1 PHE A 13 -7.132 -16.216 -6.242 1.00 13.34 C ATOM 211 CE2 PHE A 13 -7.005 -16.500 -8.612 1.00 11.41 C ATOM 212 CZ PHE A 13 -6.893 -17.021 -7.338 1.00 34.02 C ATOM 0 H PHE A 13 -8.984 -10.621 -8.019 1.00 12.10 H new ATOM 0 HA PHE A 13 -10.085 -13.302 -7.987 1.00 55.04 H new ATOM 0 HB2 PHE A 13 -7.833 -12.647 -8.936 1.00 23.34 H new ATOM 0 HB3 PHE A 13 -7.299 -12.288 -7.306 1.00 23.34 H new ATOM 0 HD1 PHE A 13 -7.664 -14.264 -5.562 1.00 33.32 H new ATOM 0 HD2 PHE A 13 -7.437 -14.772 -9.786 1.00 0.41 H new ATOM 0 HE1 PHE A 13 -7.047 -16.621 -5.245 1.00 13.34 H new ATOM 0 HE2 PHE A 13 -6.821 -17.128 -9.471 1.00 11.41 H new ATOM 0 HZ PHE A 13 -6.619 -18.056 -7.199 1.00 34.02 H new ATOM 222 N ASN A 14 -9.345 -11.696 -5.237 1.00 55.12 N ATOM 223 CA ASN A 14 -9.468 -11.725 -3.784 1.00 70.52 C ATOM 224 C ASN A 14 -10.924 -11.907 -3.365 1.00 25.43 C ATOM 225 O ASN A 14 -11.221 -12.112 -2.187 1.00 43.44 O ATOM 226 CB ASN A 14 -8.908 -10.437 -3.178 1.00 70.11 C ATOM 227 CG ASN A 14 -7.413 -10.301 -3.390 1.00 44.31 C ATOM 228 OD1 ASN A 14 -6.949 -9.362 -4.038 1.00 54.01 O ATOM 229 ND2 ASN A 14 -6.650 -11.240 -2.843 1.00 64.04 N ATOM 0 H ASN A 14 -9.066 -10.792 -5.619 1.00 55.12 H new ATOM 0 HA ASN A 14 -8.893 -12.573 -3.412 1.00 70.52 H new ATOM 0 HB2 ASN A 14 -9.415 -9.580 -3.622 1.00 70.11 H new ATOM 0 HB3 ASN A 14 -9.124 -10.417 -2.110 1.00 70.11 H new ATOM 0 HD21 ASN A 14 -5.637 -11.201 -2.952 1.00 64.04 H new ATOM 0 HD22 ASN A 14 -7.077 -12.000 -2.314 1.00 64.04 H new ATOM 236 N PHE A 15 -11.827 -11.832 -4.336 1.00 33.30 N ATOM 237 CA PHE A 15 -13.252 -11.988 -4.068 1.00 73.21 C ATOM 238 C PHE A 15 -13.501 -13.146 -3.106 1.00 12.13 C ATOM 239 O PHE A 15 -14.434 -13.111 -2.304 1.00 14.23 O ATOM 240 CB PHE A 15 -14.016 -12.222 -5.373 1.00 63.13 C ATOM 241 CG PHE A 15 -14.973 -11.116 -5.715 1.00 3.05 C ATOM 242 CD1 PHE A 15 -14.711 -9.811 -5.328 1.00 24.51 C ATOM 243 CD2 PHE A 15 -16.134 -11.381 -6.422 1.00 51.52 C ATOM 244 CE1 PHE A 15 -15.590 -8.792 -5.640 1.00 31.01 C ATOM 245 CE2 PHE A 15 -17.017 -10.365 -6.738 1.00 12.05 C ATOM 246 CZ PHE A 15 -16.744 -9.069 -6.347 1.00 11.24 C ATOM 0 H PHE A 15 -11.598 -11.664 -5.316 1.00 33.30 H new ATOM 0 HA PHE A 15 -13.611 -11.069 -3.604 1.00 73.21 H new ATOM 0 HB2 PHE A 15 -13.301 -12.337 -6.187 1.00 63.13 H new ATOM 0 HB3 PHE A 15 -14.568 -13.159 -5.298 1.00 63.13 H new ATOM 0 HD1 PHE A 15 -13.810 -9.588 -4.776 1.00 24.51 H new ATOM 0 HD2 PHE A 15 -16.352 -12.393 -6.730 1.00 51.52 H new ATOM 0 HE1 PHE A 15 -15.375 -7.780 -5.331 1.00 31.01 H new ATOM 0 HE2 PHE A 15 -17.919 -10.585 -7.290 1.00 12.05 H new ATOM 0 HZ PHE A 15 -17.431 -8.273 -6.594 1.00 11.24 H new ATOM 256 N SER A 16 -12.660 -14.171 -3.192 1.00 62.25 N ATOM 257 CA SER A 16 -12.790 -15.342 -2.333 1.00 52.01 C ATOM 258 C SER A 16 -12.348 -15.022 -0.908 1.00 55.03 C ATOM 259 O SER A 16 -12.919 -15.528 0.058 1.00 71.05 O ATOM 260 CB SER A 16 -11.962 -16.503 -2.887 1.00 42.44 C ATOM 261 OG SER A 16 -10.574 -16.234 -2.784 1.00 33.04 O ATOM 0 H SER A 16 -11.881 -14.214 -3.848 1.00 62.25 H new ATOM 0 HA SER A 16 -13.841 -15.632 -2.313 1.00 52.01 H new ATOM 0 HB2 SER A 16 -12.200 -17.416 -2.342 1.00 42.44 H new ATOM 0 HB3 SER A 16 -12.226 -16.677 -3.930 1.00 42.44 H new ATOM 0 HG SER A 16 -10.066 -16.992 -3.143 1.00 33.04 H new ATOM 267 N GLN A 17 -11.329 -14.178 -0.787 1.00 65.51 N ATOM 268 CA GLN A 17 -10.809 -13.791 0.519 1.00 33.23 C ATOM 269 C GLN A 17 -11.475 -12.510 1.012 1.00 64.25 C ATOM 270 O GLN A 17 -12.047 -12.476 2.101 1.00 31.12 O ATOM 271 CB GLN A 17 -9.293 -13.599 0.452 1.00 31.35 C ATOM 272 CG GLN A 17 -8.548 -14.228 1.619 1.00 34.10 C ATOM 273 CD GLN A 17 -7.668 -13.236 2.352 1.00 2.53 C ATOM 274 OE1 GLN A 17 -7.661 -13.185 3.583 1.00 51.44 O ATOM 275 NE2 GLN A 17 -6.918 -12.440 1.599 1.00 40.41 N ATOM 0 H GLN A 17 -10.847 -13.749 -1.577 1.00 65.51 H new ATOM 0 HA GLN A 17 -11.035 -14.591 1.224 1.00 33.23 H new ATOM 0 HB2 GLN A 17 -8.922 -14.028 -0.479 1.00 31.35 H new ATOM 0 HB3 GLN A 17 -9.071 -12.532 0.423 1.00 31.35 H new ATOM 0 HG2 GLN A 17 -9.268 -14.654 2.317 1.00 34.10 H new ATOM 0 HG3 GLN A 17 -7.934 -15.051 1.252 1.00 34.10 H new ATOM 0 HE21 GLN A 17 -6.955 -12.516 0.583 1.00 40.41 H new ATOM 0 HE22 GLN A 17 -6.305 -11.752 2.037 1.00 40.41 H new ATOM 284 N ILE A 18 -11.395 -11.459 0.202 1.00 22.34 N ATOM 285 CA ILE A 18 -11.990 -10.177 0.556 1.00 40.40 C ATOM 286 C ILE A 18 -13.511 -10.233 0.466 1.00 32.14 C ATOM 287 O ILE A 18 -14.202 -9.288 0.848 1.00 12.35 O ATOM 288 CB ILE A 18 -11.475 -9.047 -0.355 1.00 41.31 C ATOM 289 CG1 ILE A 18 -11.867 -9.316 -1.809 1.00 51.14 C ATOM 290 CG2 ILE A 18 -9.966 -8.908 -0.225 1.00 5.21 C ATOM 291 CD1 ILE A 18 -12.746 -8.240 -2.407 1.00 55.01 C ATOM 0 H ILE A 18 -10.924 -11.471 -0.703 1.00 22.34 H new ATOM 0 HA ILE A 18 -11.697 -9.966 1.584 1.00 40.40 H new ATOM 0 HB ILE A 18 -11.935 -8.110 -0.042 1.00 41.31 H new ATOM 0 HG12 ILE A 18 -10.962 -9.410 -2.409 1.00 51.14 H new ATOM 0 HG13 ILE A 18 -12.388 -10.272 -1.866 1.00 51.14 H new ATOM 0 HG21 ILE A 18 -9.617 -8.105 -0.875 1.00 5.21 H new ATOM 0 HG22 ILE A 18 -9.710 -8.675 0.809 1.00 5.21 H new ATOM 0 HG23 ILE A 18 -9.488 -9.844 -0.515 1.00 5.21 H new ATOM 0 HD11 ILE A 18 -12.984 -8.497 -3.439 1.00 55.01 H new ATOM 0 HD12 ILE A 18 -13.668 -8.161 -1.831 1.00 55.01 H new ATOM 0 HD13 ILE A 18 -12.220 -7.286 -2.383 1.00 55.01 H new ATOM 303 N LEU A 19 -14.027 -11.348 -0.039 1.00 14.10 N ATOM 304 CA LEU A 19 -15.468 -11.530 -0.177 1.00 53.32 C ATOM 305 C LEU A 19 -16.228 -10.554 0.715 1.00 14.40 C ATOM 306 O LEU A 19 -17.458 -10.564 0.757 1.00 34.00 O ATOM 307 CB LEU A 19 -15.857 -12.967 0.173 1.00 23.21 C ATOM 308 CG LEU A 19 -17.221 -13.436 -0.333 1.00 15.13 C ATOM 309 CD1 LEU A 19 -17.263 -13.417 -1.853 1.00 25.42 C ATOM 310 CD2 LEU A 19 -17.536 -14.828 0.194 1.00 31.43 C ATOM 0 H LEU A 19 -13.469 -12.140 -0.360 1.00 14.10 H new ATOM 0 HA LEU A 19 -15.736 -11.330 -1.214 1.00 53.32 H new ATOM 0 HB2 LEU A 19 -15.094 -13.636 -0.226 1.00 23.21 H new ATOM 0 HB3 LEU A 19 -15.838 -13.073 1.258 1.00 23.21 H new ATOM 0 HG LEU A 19 -17.980 -12.748 0.039 1.00 15.13 H new ATOM 0 HD11 LEU A 19 -18.242 -13.754 -2.194 1.00 25.42 H new ATOM 0 HD12 LEU A 19 -17.084 -12.403 -2.209 1.00 25.42 H new ATOM 0 HD13 LEU A 19 -16.493 -14.081 -2.247 1.00 25.42 H new ATOM 0 HD21 LEU A 19 -18.511 -15.145 -0.176 1.00 31.43 H new ATOM 0 HD22 LEU A 19 -16.773 -15.528 -0.147 1.00 31.43 H new ATOM 0 HD23 LEU A 19 -17.550 -14.810 1.284 1.00 31.43 H new TER 322 LEU A 19