USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=7 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+ -171:sc= 0 (180deg=-0.08) USER MOD Single : A 3 LYS NZ :NH3+ 174:sc=-0.00454 (180deg=-0.0832) USER MOD Single : A 4 THR OG1 : rot 140:sc= -0.326 USER MOD Single : A 6 THR OG1 : rot 110:sc= 1.25 USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0265) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.955 0.347 -0.524 1.00 34.33 N ATOM 2 CA MET A 1 1.987 0.149 -1.535 1.00 0.34 C ATOM 3 C MET A 1 1.910 -1.256 -2.123 1.00 2.11 C ATOM 4 O MET A 1 2.035 -1.439 -3.334 1.00 30.33 O ATOM 5 CB MET A 1 3.373 0.387 -0.932 1.00 50.50 C ATOM 6 CG MET A 1 4.047 1.652 -1.439 1.00 61.15 C ATOM 7 SD MET A 1 5.829 1.647 -1.164 1.00 41.15 S ATOM 8 CE MET A 1 6.305 3.157 -2.003 1.00 20.25 C ATOM 0 H1 MET A 1 0.927 1.349 -0.248 1.00 34.33 H new ATOM 0 H2 MET A 1 0.031 0.069 -0.912 1.00 34.33 H new ATOM 0 H3 MET A 1 1.170 -0.236 0.310 1.00 34.33 H new ATOM 0 HA MET A 1 1.818 0.868 -2.336 1.00 0.34 H new ATOM 0 HB2 MET A 1 3.284 0.443 0.153 1.00 50.50 H new ATOM 0 HB3 MET A 1 4.010 -0.469 -1.156 1.00 50.50 H new ATOM 0 HG2 MET A 1 3.848 1.763 -2.505 1.00 61.15 H new ATOM 0 HG3 MET A 1 3.609 2.517 -0.941 1.00 61.15 H new ATOM 0 HE1 MET A 1 7.383 3.294 -1.921 1.00 20.25 H new ATOM 0 HE2 MET A 1 6.026 3.092 -3.055 1.00 20.25 H new ATOM 0 HE3 MET A 1 5.796 4.004 -1.544 1.00 20.25 H new ATOM 18 N TRP A 2 1.705 -2.243 -1.259 1.00 72.40 N ATOM 19 CA TRP A 2 1.612 -3.632 -1.694 1.00 72.42 C ATOM 20 C TRP A 2 0.158 -4.039 -1.910 1.00 64.13 C ATOM 21 O TRP A 2 -0.136 -4.929 -2.709 1.00 50.51 O ATOM 22 CB TRP A 2 2.265 -4.556 -0.665 1.00 1.24 C ATOM 23 CG TRP A 2 3.418 -5.339 -1.216 1.00 74.30 C ATOM 24 CD1 TRP A 2 3.387 -6.621 -1.688 1.00 13.43 C ATOM 25 CD2 TRP A 2 4.771 -4.893 -1.351 1.00 1.41 C ATOM 26 NE1 TRP A 2 4.640 -6.997 -2.108 1.00 34.34 N ATOM 27 CE2 TRP A 2 5.506 -5.955 -1.912 1.00 44.25 C ATOM 28 CE3 TRP A 2 5.433 -3.698 -1.054 1.00 62.31 C ATOM 29 CZ2 TRP A 2 6.869 -5.857 -2.181 1.00 1.44 C ATOM 30 CZ3 TRP A 2 6.786 -3.602 -1.320 1.00 73.54 C ATOM 31 CH2 TRP A 2 7.492 -4.676 -1.880 1.00 11.22 C ATOM 0 H TRP A 2 1.600 -2.108 -0.253 1.00 72.40 H new ATOM 0 HA TRP A 2 2.141 -3.725 -2.643 1.00 72.42 H new ATOM 0 HB2 TRP A 2 2.611 -3.960 0.180 1.00 1.24 H new ATOM 0 HB3 TRP A 2 1.515 -5.248 -0.282 1.00 1.24 H new ATOM 0 HD1 TRP A 2 2.507 -7.246 -1.725 1.00 13.43 H new ATOM 0 HE1 TRP A 2 4.885 -7.905 -2.502 1.00 34.34 H new ATOM 0 HE3 TRP A 2 4.897 -2.865 -0.624 1.00 62.31 H new ATOM 0 HZ2 TRP A 2 7.415 -6.683 -2.612 1.00 1.44 H new ATOM 0 HZ3 TRP A 2 7.308 -2.684 -1.093 1.00 73.54 H new ATOM 0 HH2 TRP A 2 8.548 -4.569 -2.078 1.00 11.22 H new ATOM 42 N LYS A 3 -0.748 -3.383 -1.194 1.00 1.31 N ATOM 43 CA LYS A 3 -2.172 -3.675 -1.308 1.00 41.50 C ATOM 44 C LYS A 3 -2.761 -3.029 -2.558 1.00 52.11 C ATOM 45 O LYS A 3 -3.759 -3.502 -3.103 1.00 13.13 O ATOM 46 CB LYS A 3 -2.916 -3.179 -0.066 1.00 72.00 C ATOM 47 CG LYS A 3 -2.710 -1.701 0.217 1.00 31.13 C ATOM 48 CD LYS A 3 -1.929 -1.483 1.502 1.00 24.20 C ATOM 49 CE LYS A 3 -2.852 -1.396 2.708 1.00 44.22 C ATOM 50 NZ LYS A 3 -3.213 -2.743 3.228 1.00 31.35 N ATOM 0 H LYS A 3 -0.521 -2.645 -0.528 1.00 1.31 H new ATOM 0 HA LYS A 3 -2.291 -4.756 -1.388 1.00 41.50 H new ATOM 0 HB2 LYS A 3 -3.982 -3.371 -0.190 1.00 72.00 H new ATOM 0 HB3 LYS A 3 -2.587 -3.755 0.799 1.00 72.00 H new ATOM 0 HG2 LYS A 3 -2.178 -1.241 -0.616 1.00 31.13 H new ATOM 0 HG3 LYS A 3 -3.678 -1.205 0.290 1.00 31.13 H new ATOM 0 HD2 LYS A 3 -1.222 -2.300 1.642 1.00 24.20 H new ATOM 0 HD3 LYS A 3 -1.345 -0.566 1.423 1.00 24.20 H new ATOM 0 HE2 LYS A 3 -2.366 -0.821 3.496 1.00 44.22 H new ATOM 0 HE3 LYS A 3 -3.759 -0.858 2.433 1.00 44.22 H new ATOM 0 HZ1 LYS A 3 -3.758 -2.641 4.108 1.00 31.35 H new ATOM 0 HZ2 LYS A 3 -3.787 -3.246 2.521 1.00 31.35 H new ATOM 0 HZ3 LYS A 3 -2.346 -3.285 3.419 1.00 31.35 H new ATOM 64 N THR A 4 -2.136 -1.946 -3.010 1.00 15.31 N ATOM 65 CA THR A 4 -2.599 -1.236 -4.196 1.00 3.33 C ATOM 66 C THR A 4 -2.771 -2.187 -5.374 1.00 35.31 C ATOM 67 O THR A 4 -3.863 -2.344 -5.921 1.00 70.15 O ATOM 68 CB THR A 4 -1.622 -0.114 -4.595 1.00 65.04 C ATOM 69 OG1 THR A 4 -0.467 -0.146 -3.750 1.00 24.05 O ATOM 70 CG2 THR A 4 -2.291 1.248 -4.496 1.00 55.12 C ATOM 0 H THR A 4 -1.308 -1.542 -2.573 1.00 15.31 H new ATOM 0 HA THR A 4 -3.564 -0.796 -3.945 1.00 3.33 H new ATOM 0 HB THR A 4 -1.320 -0.278 -5.629 1.00 65.04 H new ATOM 0 HG1 THR A 4 0.335 0.031 -4.285 1.00 24.05 H new ATOM 0 HG21 THR A 4 -1.581 2.024 -4.783 1.00 55.12 H new ATOM 0 HG22 THR A 4 -3.152 1.280 -5.163 1.00 55.12 H new ATOM 0 HG23 THR A 4 -2.620 1.418 -3.471 1.00 55.12 H new ATOM 78 N PRO A 5 -1.670 -2.840 -5.775 1.00 53.21 N ATOM 79 CA PRO A 5 -1.675 -3.789 -6.892 1.00 54.23 C ATOM 80 C PRO A 5 -2.433 -5.070 -6.561 1.00 22.20 C ATOM 81 O PRO A 5 -2.804 -5.833 -7.453 1.00 73.15 O ATOM 82 CB PRO A 5 -0.190 -4.087 -7.111 1.00 70.01 C ATOM 83 CG PRO A 5 0.448 -3.824 -5.791 1.00 34.45 C ATOM 84 CD PRO A 5 -0.336 -2.702 -5.168 1.00 43.45 C ATOM 0 HA PRO A 5 -2.176 -3.382 -7.770 1.00 54.23 H new ATOM 0 HB2 PRO A 5 -0.036 -5.119 -7.427 1.00 70.01 H new ATOM 0 HB3 PRO A 5 0.231 -3.449 -7.888 1.00 70.01 H new ATOM 0 HG2 PRO A 5 0.423 -4.714 -5.162 1.00 34.45 H new ATOM 0 HG3 PRO A 5 1.495 -3.548 -5.912 1.00 34.45 H new ATOM 0 HD2 PRO A 5 -0.377 -2.795 -4.083 1.00 43.45 H new ATOM 0 HD3 PRO A 5 0.107 -1.731 -5.389 1.00 43.45 H new ATOM 92 N THR A 6 -2.660 -5.302 -5.272 1.00 3.34 N ATOM 93 CA THR A 6 -3.372 -6.491 -4.822 1.00 53.04 C ATOM 94 C THR A 6 -4.876 -6.339 -5.022 1.00 61.33 C ATOM 95 O THR A 6 -5.572 -7.307 -5.332 1.00 72.01 O ATOM 96 CB THR A 6 -3.091 -6.787 -3.337 1.00 65.34 C ATOM 97 OG1 THR A 6 -1.687 -6.985 -3.135 1.00 2.00 O ATOM 98 CG2 THR A 6 -3.853 -8.021 -2.878 1.00 0.24 C ATOM 0 H THR A 6 -2.360 -4.681 -4.520 1.00 3.34 H new ATOM 0 HA THR A 6 -3.009 -7.323 -5.425 1.00 53.04 H new ATOM 0 HB THR A 6 -3.426 -5.933 -2.749 1.00 65.34 H new ATOM 0 HG1 THR A 6 -1.319 -6.230 -2.630 1.00 2.00 H new ATOM 0 HG21 THR A 6 -3.639 -8.210 -1.826 1.00 0.24 H new ATOM 0 HG22 THR A 6 -4.923 -7.857 -3.007 1.00 0.24 H new ATOM 0 HG23 THR A 6 -3.544 -8.881 -3.472 1.00 0.24 H new ATOM 106 N LEU A 7 -5.371 -5.120 -4.844 1.00 15.20 N ATOM 107 CA LEU A 7 -6.794 -4.841 -5.006 1.00 13.13 C ATOM 108 C LEU A 7 -7.111 -4.439 -6.443 1.00 25.32 C ATOM 109 O LEU A 7 -8.273 -4.400 -6.847 1.00 0.44 O ATOM 110 CB LEU A 7 -7.229 -3.731 -4.047 1.00 21.34 C ATOM 111 CG LEU A 7 -7.475 -4.154 -2.598 1.00 22.50 C ATOM 112 CD1 LEU A 7 -6.895 -3.129 -1.637 1.00 11.35 C ATOM 113 CD2 LEU A 7 -8.963 -4.345 -2.343 1.00 61.55 C ATOM 0 H LEU A 7 -4.809 -4.309 -4.587 1.00 15.20 H new ATOM 0 HA LEU A 7 -7.346 -5.752 -4.773 1.00 13.13 H new ATOM 0 HB2 LEU A 7 -6.465 -2.953 -4.053 1.00 21.34 H new ATOM 0 HB3 LEU A 7 -8.144 -3.282 -4.434 1.00 21.34 H new ATOM 0 HG LEU A 7 -6.973 -5.106 -2.428 1.00 22.50 H new ATOM 0 HD11 LEU A 7 -7.080 -3.447 -0.611 1.00 11.35 H new ATOM 0 HD12 LEU A 7 -5.821 -3.042 -1.802 1.00 11.35 H new ATOM 0 HD13 LEU A 7 -7.368 -2.162 -1.808 1.00 11.35 H new ATOM 0 HD21 LEU A 7 -9.119 -4.646 -1.307 1.00 61.55 H new ATOM 0 HD22 LEU A 7 -9.488 -3.408 -2.532 1.00 61.55 H new ATOM 0 HD23 LEU A 7 -9.350 -5.118 -3.007 1.00 61.55 H new ATOM 125 N LYS A 8 -6.068 -4.144 -7.212 1.00 72.11 N ATOM 126 CA LYS A 8 -6.233 -3.749 -8.606 1.00 0.11 C ATOM 127 C LYS A 8 -6.221 -4.968 -9.522 1.00 60.32 C ATOM 128 O LYS A 8 -7.216 -5.272 -10.181 1.00 10.41 O ATOM 129 CB LYS A 8 -5.124 -2.778 -9.017 1.00 24.12 C ATOM 130 CG LYS A 8 -5.449 -1.976 -10.265 1.00 64.22 C ATOM 131 CD LYS A 8 -6.063 -0.630 -9.919 1.00 71.42 C ATOM 132 CE LYS A 8 -5.457 0.490 -10.751 1.00 21.41 C ATOM 133 NZ LYS A 8 -4.062 0.800 -10.331 1.00 14.03 N ATOM 0 H LYS A 8 -5.099 -4.171 -6.893 1.00 72.11 H new ATOM 0 HA LYS A 8 -7.198 -3.252 -8.705 1.00 0.11 H new ATOM 0 HB2 LYS A 8 -4.931 -2.090 -8.194 1.00 24.12 H new ATOM 0 HB3 LYS A 8 -4.205 -3.339 -9.185 1.00 24.12 H new ATOM 0 HG2 LYS A 8 -4.540 -1.823 -10.847 1.00 64.22 H new ATOM 0 HG3 LYS A 8 -6.139 -2.541 -10.892 1.00 64.22 H new ATOM 0 HD2 LYS A 8 -7.140 -0.667 -10.085 1.00 71.42 H new ATOM 0 HD3 LYS A 8 -5.911 -0.421 -8.860 1.00 71.42 H new ATOM 0 HE2 LYS A 8 -5.465 0.206 -11.803 1.00 21.41 H new ATOM 0 HE3 LYS A 8 -6.072 1.385 -10.658 1.00 21.41 H new ATOM 0 HZ1 LYS A 8 -3.744 1.672 -10.800 1.00 14.03 H new ATOM 0 HZ2 LYS A 8 -4.031 0.930 -9.300 1.00 14.03 H new ATOM 0 HZ3 LYS A 8 -3.436 0.014 -10.600 1.00 14.03 H new ATOM 147 N TYR A 9 -5.090 -5.664 -9.558 1.00 72.33 N ATOM 148 CA TYR A 9 -4.949 -6.850 -10.395 1.00 20.34 C ATOM 149 C TYR A 9 -5.494 -8.086 -9.685 1.00 12.35 C ATOM 150 O TYR A 9 -6.208 -8.894 -10.279 1.00 43.22 O ATOM 151 CB TYR A 9 -3.481 -7.067 -10.764 1.00 63.35 C ATOM 152 CG TYR A 9 -3.204 -6.937 -12.245 1.00 44.11 C ATOM 153 CD1 TYR A 9 -3.490 -7.977 -13.120 1.00 75.21 C ATOM 154 CD2 TYR A 9 -2.656 -5.772 -12.769 1.00 63.42 C ATOM 155 CE1 TYR A 9 -3.238 -7.863 -14.473 1.00 52.54 C ATOM 156 CE2 TYR A 9 -2.401 -5.648 -14.121 1.00 74.34 C ATOM 157 CZ TYR A 9 -2.694 -6.696 -14.969 1.00 62.23 C ATOM 158 OH TYR A 9 -2.442 -6.577 -16.317 1.00 33.41 O ATOM 0 H TYR A 9 -4.258 -5.428 -9.018 1.00 72.33 H new ATOM 0 HA TYR A 9 -5.527 -6.692 -11.306 1.00 20.34 H new ATOM 0 HB2 TYR A 9 -2.869 -6.345 -10.224 1.00 63.35 H new ATOM 0 HB3 TYR A 9 -3.174 -8.058 -10.431 1.00 63.35 H new ATOM 0 HD1 TYR A 9 -3.917 -8.891 -12.735 1.00 75.21 H new ATOM 0 HD2 TYR A 9 -2.426 -4.950 -12.108 1.00 63.42 H new ATOM 0 HE1 TYR A 9 -3.465 -8.682 -15.139 1.00 52.54 H new ATOM 0 HE2 TYR A 9 -1.975 -4.736 -14.512 1.00 74.34 H new ATOM 0 HH TYR A 9 -2.060 -5.694 -16.502 1.00 33.41 H new ATOM 168 N PHE A 10 -5.153 -8.225 -8.408 1.00 11.13 N ATOM 169 CA PHE A 10 -5.607 -9.361 -7.615 1.00 32.34 C ATOM 170 C PHE A 10 -6.974 -9.082 -6.997 1.00 0.35 C ATOM 171 O PHE A 10 -7.563 -9.946 -6.350 1.00 35.24 O ATOM 172 CB PHE A 10 -4.593 -9.680 -6.514 1.00 61.23 C ATOM 173 CG PHE A 10 -3.742 -10.882 -6.813 1.00 14.31 C ATOM 174 CD1 PHE A 10 -4.182 -12.155 -6.490 1.00 61.44 C ATOM 175 CD2 PHE A 10 -2.503 -10.737 -7.416 1.00 32.13 C ATOM 176 CE1 PHE A 10 -3.402 -13.263 -6.764 1.00 61.31 C ATOM 177 CE2 PHE A 10 -1.719 -11.841 -7.692 1.00 72.13 C ATOM 178 CZ PHE A 10 -2.168 -13.106 -7.365 1.00 14.40 C ATOM 0 H PHE A 10 -4.564 -7.565 -7.900 1.00 11.13 H new ATOM 0 HA PHE A 10 -5.696 -10.222 -8.278 1.00 32.34 H new ATOM 0 HB2 PHE A 10 -3.947 -8.815 -6.365 1.00 61.23 H new ATOM 0 HB3 PHE A 10 -5.125 -9.846 -5.577 1.00 61.23 H new ATOM 0 HD1 PHE A 10 -5.145 -12.283 -6.019 1.00 61.44 H new ATOM 0 HD2 PHE A 10 -2.146 -9.751 -7.673 1.00 32.13 H new ATOM 0 HE1 PHE A 10 -3.757 -14.250 -6.508 1.00 61.31 H new ATOM 0 HE2 PHE A 10 -0.755 -11.715 -8.163 1.00 72.13 H new ATOM 0 HZ PHE A 10 -1.556 -13.970 -7.579 1.00 14.40 H new ATOM 188 N GLY A 11 -7.472 -7.866 -7.201 1.00 2.33 N ATOM 189 CA GLY A 11 -8.765 -7.492 -6.657 1.00 65.51 C ATOM 190 C GLY A 11 -9.843 -8.509 -6.975 1.00 63.40 C ATOM 191 O GLY A 11 -10.576 -8.945 -6.088 1.00 63.23 O ATOM 0 H GLY A 11 -7.003 -7.133 -7.733 1.00 2.33 H new ATOM 0 HA2 GLY A 11 -8.682 -7.380 -5.576 1.00 65.51 H new ATOM 0 HA3 GLY A 11 -9.057 -6.521 -7.056 1.00 65.51 H new ATOM 195 N GLY A 12 -9.941 -8.888 -8.246 1.00 12.20 N ATOM 196 CA GLY A 12 -10.942 -9.856 -8.656 1.00 43.54 C ATOM 197 C GLY A 12 -10.671 -11.240 -8.102 1.00 13.04 C ATOM 198 O GLY A 12 -11.585 -12.056 -7.977 1.00 64.10 O ATOM 0 H GLY A 12 -9.345 -8.542 -8.998 1.00 12.20 H new ATOM 0 HA2 GLY A 12 -11.925 -9.521 -8.324 1.00 43.54 H new ATOM 0 HA3 GLY A 12 -10.973 -9.903 -9.745 1.00 43.54 H new ATOM 202 N PHE A 13 -9.413 -11.507 -7.769 1.00 2.24 N ATOM 203 CA PHE A 13 -9.024 -12.803 -7.226 1.00 61.55 C ATOM 204 C PHE A 13 -9.315 -12.877 -5.730 1.00 44.23 C ATOM 205 O PHE A 13 -9.640 -13.939 -5.202 1.00 13.10 O ATOM 206 CB PHE A 13 -7.538 -13.062 -7.482 1.00 5.21 C ATOM 207 CG PHE A 13 -7.107 -14.462 -7.151 1.00 71.33 C ATOM 208 CD1 PHE A 13 -7.081 -14.901 -5.837 1.00 64.24 C ATOM 209 CD2 PHE A 13 -6.728 -15.340 -8.155 1.00 13.25 C ATOM 210 CE1 PHE A 13 -6.685 -16.190 -5.530 1.00 14.53 C ATOM 211 CE2 PHE A 13 -6.333 -16.629 -7.853 1.00 64.20 C ATOM 212 CZ PHE A 13 -6.310 -17.054 -6.539 1.00 21.20 C ATOM 0 H PHE A 13 -8.645 -10.843 -7.866 1.00 2.24 H new ATOM 0 HA PHE A 13 -9.611 -13.570 -7.730 1.00 61.55 H new ATOM 0 HB2 PHE A 13 -7.318 -12.861 -8.530 1.00 5.21 H new ATOM 0 HB3 PHE A 13 -6.948 -12.360 -6.892 1.00 5.21 H new ATOM 0 HD1 PHE A 13 -7.373 -14.229 -5.044 1.00 64.24 H new ATOM 0 HD2 PHE A 13 -6.742 -15.013 -9.184 1.00 13.25 H new ATOM 0 HE1 PHE A 13 -6.669 -16.520 -4.502 1.00 14.53 H new ATOM 0 HE2 PHE A 13 -6.042 -17.304 -8.644 1.00 64.20 H new ATOM 0 HZ PHE A 13 -5.999 -18.061 -6.301 1.00 21.20 H new ATOM 222 N ASN A 14 -9.194 -11.739 -5.054 1.00 24.33 N ATOM 223 CA ASN A 14 -9.442 -11.674 -3.618 1.00 50.20 C ATOM 224 C ASN A 14 -10.919 -11.902 -3.311 1.00 1.14 C ATOM 225 O ASN A 14 -11.309 -12.040 -2.151 1.00 25.21 O ATOM 226 CB ASN A 14 -8.998 -10.319 -3.064 1.00 4.32 C ATOM 227 CG ASN A 14 -7.496 -10.123 -3.151 1.00 13.24 C ATOM 228 OD1 ASN A 14 -7.012 -9.277 -3.903 1.00 0.04 O ATOM 229 ND2 ASN A 14 -6.752 -10.907 -2.379 1.00 41.42 N ATOM 0 H ASN A 14 -8.926 -10.850 -5.477 1.00 24.33 H new ATOM 0 HA ASN A 14 -8.863 -12.463 -3.138 1.00 50.20 H new ATOM 0 HB2 ASN A 14 -9.498 -9.523 -3.615 1.00 4.32 H new ATOM 0 HB3 ASN A 14 -9.313 -10.234 -2.024 1.00 4.32 H new ATOM 0 HD21 ASN A 14 -5.736 -10.821 -2.394 1.00 41.42 H new ATOM 0 HD22 ASN A 14 -7.197 -11.595 -1.771 1.00 41.42 H new ATOM 236 N PHE A 15 -11.736 -11.941 -4.358 1.00 14.34 N ATOM 237 CA PHE A 15 -13.171 -12.152 -4.200 1.00 43.21 C ATOM 238 C PHE A 15 -13.450 -13.252 -3.181 1.00 22.34 C ATOM 239 O PHE A 15 -14.451 -13.211 -2.465 1.00 63.22 O ATOM 240 CB PHE A 15 -13.805 -12.514 -5.545 1.00 10.23 C ATOM 241 CG PHE A 15 -14.778 -11.485 -6.045 1.00 14.14 C ATOM 242 CD1 PHE A 15 -14.612 -10.145 -5.733 1.00 30.33 C ATOM 243 CD2 PHE A 15 -15.860 -11.858 -6.826 1.00 53.40 C ATOM 244 CE1 PHE A 15 -15.506 -9.196 -6.191 1.00 43.24 C ATOM 245 CE2 PHE A 15 -16.757 -10.913 -7.288 1.00 1.21 C ATOM 246 CZ PHE A 15 -16.580 -9.580 -6.969 1.00 72.42 C ATOM 0 H PHE A 15 -11.430 -11.829 -5.325 1.00 14.34 H new ATOM 0 HA PHE A 15 -13.612 -11.224 -3.836 1.00 43.21 H new ATOM 0 HB2 PHE A 15 -13.016 -12.647 -6.285 1.00 10.23 H new ATOM 0 HB3 PHE A 15 -14.318 -13.471 -5.450 1.00 10.23 H new ATOM 0 HD1 PHE A 15 -13.774 -9.839 -5.125 1.00 30.33 H new ATOM 0 HD2 PHE A 15 -16.004 -12.899 -7.077 1.00 53.40 H new ATOM 0 HE1 PHE A 15 -15.365 -8.155 -5.941 1.00 43.24 H new ATOM 0 HE2 PHE A 15 -17.595 -11.216 -7.898 1.00 1.21 H new ATOM 0 HZ PHE A 15 -17.280 -8.840 -7.328 1.00 72.42 H new ATOM 256 N SER A 16 -12.558 -14.236 -3.121 1.00 45.31 N ATOM 257 CA SER A 16 -12.709 -15.350 -2.193 1.00 30.10 C ATOM 258 C SER A 16 -12.409 -14.911 -0.763 1.00 53.20 C ATOM 259 O SER A 16 -13.039 -15.378 0.185 1.00 30.24 O ATOM 260 CB SER A 16 -11.783 -16.501 -2.590 1.00 23.33 C ATOM 261 OG SER A 16 -12.377 -17.314 -3.587 1.00 50.52 O ATOM 0 H SER A 16 -11.723 -14.284 -3.705 1.00 45.31 H new ATOM 0 HA SER A 16 -13.743 -15.692 -2.240 1.00 30.10 H new ATOM 0 HB2 SER A 16 -10.838 -16.101 -2.958 1.00 23.33 H new ATOM 0 HB3 SER A 16 -11.553 -17.106 -1.713 1.00 23.33 H new ATOM 0 HG SER A 16 -11.764 -18.041 -3.824 1.00 50.52 H new ATOM 267 N GLN A 17 -11.443 -14.010 -0.618 1.00 13.52 N ATOM 268 CA GLN A 17 -11.059 -13.507 0.696 1.00 31.31 C ATOM 269 C GLN A 17 -11.823 -12.232 1.036 1.00 35.23 C ATOM 270 O GLN A 17 -12.491 -12.154 2.068 1.00 30.01 O ATOM 271 CB GLN A 17 -9.553 -13.242 0.743 1.00 14.55 C ATOM 272 CG GLN A 17 -8.866 -13.852 1.954 1.00 64.22 C ATOM 273 CD GLN A 17 -7.577 -14.565 1.595 1.00 43.23 C ATOM 274 OE1 GLN A 17 -7.428 -15.763 1.836 1.00 33.10 O ATOM 275 NE2 GLN A 17 -6.635 -13.830 1.014 1.00 13.34 N ATOM 0 H GLN A 17 -10.912 -13.613 -1.393 1.00 13.52 H new ATOM 0 HA GLN A 17 -11.311 -14.267 1.436 1.00 31.31 H new ATOM 0 HB2 GLN A 17 -9.094 -13.639 -0.163 1.00 14.55 H new ATOM 0 HB3 GLN A 17 -9.382 -12.166 0.742 1.00 14.55 H new ATOM 0 HG2 GLN A 17 -8.653 -13.067 2.680 1.00 64.22 H new ATOM 0 HG3 GLN A 17 -9.544 -14.556 2.436 1.00 64.22 H new ATOM 0 HE21 GLN A 17 -6.800 -12.840 0.832 1.00 13.34 H new ATOM 0 HE22 GLN A 17 -5.747 -14.256 0.749 1.00 13.34 H new ATOM 284 N ILE A 18 -11.721 -11.236 0.163 1.00 3.12 N ATOM 285 CA ILE A 18 -12.403 -9.965 0.371 1.00 11.14 C ATOM 286 C ILE A 18 -13.906 -10.107 0.158 1.00 14.43 C ATOM 287 O ILE A 18 -14.671 -9.175 0.412 1.00 52.13 O ATOM 288 CB ILE A 18 -11.863 -8.875 -0.572 1.00 43.55 C ATOM 289 CG1 ILE A 18 -12.112 -9.263 -2.031 1.00 54.43 C ATOM 290 CG2 ILE A 18 -10.379 -8.648 -0.325 1.00 63.14 C ATOM 291 CD1 ILE A 18 -12.986 -8.279 -2.777 1.00 52.33 C ATOM 0 H ILE A 18 -11.172 -11.285 -0.696 1.00 3.12 H new ATOM 0 HA ILE A 18 -12.211 -9.669 1.402 1.00 11.14 H new ATOM 0 HB ILE A 18 -12.392 -7.944 -0.368 1.00 43.55 H new ATOM 0 HG12 ILE A 18 -11.154 -9.348 -2.544 1.00 54.43 H new ATOM 0 HG13 ILE A 18 -12.579 -10.248 -2.062 1.00 54.43 H new ATOM 0 HG21 ILE A 18 -10.012 -7.874 -1.000 1.00 63.14 H new ATOM 0 HG22 ILE A 18 -10.226 -8.332 0.707 1.00 63.14 H new ATOM 0 HG23 ILE A 18 -9.834 -9.575 -0.505 1.00 63.14 H new ATOM 0 HD11 ILE A 18 -13.120 -8.618 -3.804 1.00 52.33 H new ATOM 0 HD12 ILE A 18 -13.958 -8.211 -2.287 1.00 52.33 H new ATOM 0 HD13 ILE A 18 -12.511 -7.298 -2.777 1.00 52.33 H new ATOM 303 N LEU A 19 -14.324 -11.278 -0.307 1.00 73.53 N ATOM 304 CA LEU A 19 -15.738 -11.544 -0.553 1.00 65.21 C ATOM 305 C LEU A 19 -16.617 -10.550 0.199 1.00 72.34 C ATOM 306 O LEU A 19 -17.425 -9.843 -0.402 1.00 53.24 O ATOM 307 CB LEU A 19 -16.089 -12.973 -0.133 1.00 43.44 C ATOM 308 CG LEU A 19 -17.381 -13.545 -0.716 1.00 71.05 C ATOM 309 CD1 LEU A 19 -17.292 -13.628 -2.232 1.00 61.33 C ATOM 310 CD2 LEU A 19 -17.674 -14.915 -0.122 1.00 1.35 C ATOM 0 H LEU A 19 -13.705 -12.059 -0.522 1.00 73.53 H new ATOM 0 HA LEU A 19 -15.924 -11.430 -1.621 1.00 65.21 H new ATOM 0 HB2 LEU A 19 -15.265 -13.627 -0.418 1.00 43.44 H new ATOM 0 HB3 LEU A 19 -16.160 -13.004 0.954 1.00 43.44 H new ATOM 0 HG LEU A 19 -18.201 -12.875 -0.457 1.00 71.05 H new ATOM 0 HD11 LEU A 19 -18.221 -14.038 -2.629 1.00 61.33 H new ATOM 0 HD12 LEU A 19 -17.130 -12.631 -2.642 1.00 61.33 H new ATOM 0 HD13 LEU A 19 -16.461 -14.275 -2.513 1.00 61.33 H new ATOM 0 HD21 LEU A 19 -18.597 -15.307 -0.549 1.00 1.35 H new ATOM 0 HD22 LEU A 19 -16.852 -15.594 -0.350 1.00 1.35 H new ATOM 0 HD23 LEU A 19 -17.783 -14.827 0.959 1.00 1.35 H new TER 322 LEU A 19