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+ -176:sc= -0.906 (180deg=-0.92) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 160:sc= -0.541 USER MOD Single : A 6 THR OG1 : rot 77:sc= 1.34 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= -1.24 K(o=-1.2,f=-2.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0.156 USER MOD Single : A 17 GLN : amide:sc= -0.0842 X(o=-0.084,f=-0.0005) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.003 0.522 -0.699 1.00 3.21 N ATOM 2 CA MET A 1 2.627 0.420 -2.013 1.00 72.02 C ATOM 3 C MET A 1 2.515 -1.000 -2.559 1.00 51.01 C ATOM 4 O MET A 1 2.500 -1.209 -3.772 1.00 41.11 O ATOM 5 CB MET A 1 4.097 0.835 -1.937 1.00 43.34 C ATOM 6 CG MET A 1 4.889 0.077 -0.884 1.00 43.44 C ATOM 7 SD MET A 1 5.600 1.165 0.366 1.00 30.42 S ATOM 8 CE MET A 1 4.782 0.563 1.842 1.00 44.11 C ATOM 0 H1 MET A 1 2.031 1.511 -0.377 1.00 3.21 H new ATOM 0 H2 MET A 1 1.014 0.205 -0.759 1.00 3.21 H new ATOM 0 H3 MET A 1 2.518 -0.077 -0.023 1.00 3.21 H new ATOM 0 HA MET A 1 2.102 1.093 -2.690 1.00 72.02 H new ATOM 0 HB2 MET A 1 4.561 0.679 -2.911 1.00 43.34 H new ATOM 0 HB3 MET A 1 4.154 1.902 -1.724 1.00 43.34 H new ATOM 0 HG2 MET A 1 4.238 -0.651 -0.399 1.00 43.44 H new ATOM 0 HG3 MET A 1 5.688 -0.484 -1.369 1.00 43.44 H new ATOM 0 HE1 MET A 1 5.118 1.138 2.705 1.00 44.11 H new ATOM 0 HE2 MET A 1 3.703 0.673 1.731 1.00 44.11 H new ATOM 0 HE3 MET A 1 5.026 -0.489 1.990 1.00 44.11 H new ATOM 18 N TRP A 2 2.437 -1.971 -1.657 1.00 32.23 N ATOM 19 CA TRP A 2 2.327 -3.372 -2.049 1.00 14.30 C ATOM 20 C TRP A 2 0.866 -3.779 -2.210 1.00 0.34 C ATOM 21 O TRP A 2 0.544 -4.680 -2.984 1.00 34.13 O ATOM 22 CB TRP A 2 3.008 -4.268 -1.013 1.00 53.24 C ATOM 23 CG TRP A 2 3.718 -5.441 -1.618 1.00 52.02 C ATOM 24 CD1 TRP A 2 3.344 -6.141 -2.730 1.00 30.35 C ATOM 25 CD2 TRP A 2 4.923 -6.051 -1.143 1.00 73.24 C ATOM 26 NE1 TRP A 2 4.244 -7.150 -2.974 1.00 61.32 N ATOM 27 CE2 TRP A 2 5.222 -7.116 -2.016 1.00 44.30 C ATOM 28 CE3 TRP A 2 5.779 -5.801 -0.068 1.00 12.13 C ATOM 29 CZ2 TRP A 2 6.340 -7.927 -1.843 1.00 64.41 C ATOM 30 CZ3 TRP A 2 6.888 -6.608 0.103 1.00 52.43 C ATOM 31 CH2 TRP A 2 7.161 -7.660 -0.781 1.00 42.34 C ATOM 0 H TRP A 2 2.448 -1.815 -0.649 1.00 32.23 H new ATOM 0 HA TRP A 2 2.827 -3.495 -3.010 1.00 14.30 H new ATOM 0 HB2 TRP A 2 3.723 -3.674 -0.443 1.00 53.24 H new ATOM 0 HB3 TRP A 2 2.260 -4.629 -0.308 1.00 53.24 H new ATOM 0 HD1 TRP A 2 2.470 -5.932 -3.329 1.00 30.35 H new ATOM 0 HE1 TRP A 2 4.192 -7.817 -3.744 1.00 61.32 H new ATOM 0 HE3 TRP A 2 5.578 -4.991 0.618 1.00 12.13 H new ATOM 0 HZ2 TRP A 2 6.552 -8.739 -2.523 1.00 64.41 H new ATOM 0 HZ3 TRP A 2 7.555 -6.424 0.932 1.00 52.43 H new ATOM 0 HH2 TRP A 2 8.036 -8.272 -0.621 1.00 42.34 H new ATOM 42 N LYS A 3 -0.015 -3.109 -1.474 1.00 3.01 N ATOM 43 CA LYS A 3 -1.442 -3.400 -1.535 1.00 52.45 C ATOM 44 C LYS A 3 -2.080 -2.739 -2.753 1.00 41.44 C ATOM 45 O LYS A 3 -3.098 -3.206 -3.265 1.00 13.44 O ATOM 46 CB LYS A 3 -2.137 -2.919 -0.259 1.00 62.52 C ATOM 47 CG LYS A 3 -1.878 -1.458 0.061 1.00 2.52 C ATOM 48 CD LYS A 3 -3.172 -0.664 0.132 1.00 20.40 C ATOM 49 CE LYS A 3 -3.020 0.573 1.003 1.00 13.20 C ATOM 50 NZ LYS A 3 -3.998 1.634 0.635 1.00 75.12 N ATOM 0 H LYS A 3 0.235 -2.360 -0.828 1.00 3.01 H new ATOM 0 HA LYS A 3 -1.564 -4.480 -1.623 1.00 52.45 H new ATOM 0 HB2 LYS A 3 -3.211 -3.075 -0.359 1.00 62.52 H new ATOM 0 HB3 LYS A 3 -1.803 -3.531 0.579 1.00 62.52 H new ATOM 0 HG2 LYS A 3 -1.350 -1.381 1.012 1.00 2.52 H new ATOM 0 HG3 LYS A 3 -1.227 -1.028 -0.700 1.00 2.52 H new ATOM 0 HD2 LYS A 3 -3.474 -0.368 -0.873 1.00 20.40 H new ATOM 0 HD3 LYS A 3 -3.966 -1.295 0.530 1.00 20.40 H new ATOM 0 HE2 LYS A 3 -3.157 0.300 2.049 1.00 13.20 H new ATOM 0 HE3 LYS A 3 -2.007 0.963 0.906 1.00 13.20 H new ATOM 0 HZ1 LYS A 3 -3.862 2.460 1.252 1.00 75.12 H new ATOM 0 HZ2 LYS A 3 -3.851 1.913 -0.356 1.00 75.12 H new ATOM 0 HZ3 LYS A 3 -4.965 1.270 0.752 1.00 75.12 H new ATOM 64 N THR A 4 -1.474 -1.649 -3.215 1.00 63.34 N ATOM 65 CA THR A 4 -1.982 -0.925 -4.373 1.00 40.32 C ATOM 66 C THR A 4 -2.185 -1.859 -5.561 1.00 1.33 C ATOM 67 O THR A 4 -3.293 -2.017 -6.074 1.00 65.34 O ATOM 68 CB THR A 4 -1.029 0.213 -4.786 1.00 55.15 C ATOM 69 OG1 THR A 4 0.157 0.174 -3.986 1.00 30.14 O ATOM 70 CG2 THR A 4 -1.706 1.567 -4.634 1.00 42.21 C ATOM 0 H THR A 4 -0.631 -1.249 -2.804 1.00 63.34 H new ATOM 0 HA THR A 4 -2.942 -0.498 -4.082 1.00 40.32 H new ATOM 0 HB THR A 4 -0.764 0.073 -5.834 1.00 55.15 H new ATOM 0 HG1 THR A 4 0.874 0.664 -4.440 1.00 30.14 H new ATOM 0 HG21 THR A 4 -1.014 2.355 -4.931 1.00 42.21 H new ATOM 0 HG22 THR A 4 -2.592 1.604 -5.268 1.00 42.21 H new ATOM 0 HG23 THR A 4 -1.997 1.713 -3.594 1.00 42.21 H new ATOM 78 N PRO A 5 -1.092 -2.494 -6.009 1.00 3.32 N ATOM 79 CA PRO A 5 -1.125 -3.424 -7.141 1.00 20.42 C ATOM 80 C PRO A 5 -1.859 -4.718 -6.806 1.00 20.40 C ATOM 81 O PRO A 5 -2.256 -5.469 -7.698 1.00 41.43 O ATOM 82 CB PRO A 5 0.355 -3.704 -7.413 1.00 60.45 C ATOM 83 CG PRO A 5 1.034 -3.457 -6.111 1.00 13.04 C ATOM 84 CD PRO A 5 0.261 -2.352 -5.444 1.00 61.24 C ATOM 0 HA PRO A 5 -1.658 -3.008 -7.996 1.00 20.42 H new ATOM 0 HB2 PRO A 5 0.508 -4.729 -7.751 1.00 60.45 H new ATOM 0 HB3 PRO A 5 0.745 -3.050 -8.193 1.00 60.45 H new ATOM 0 HG2 PRO A 5 1.038 -4.357 -5.496 1.00 13.04 H new ATOM 0 HG3 PRO A 5 2.075 -3.169 -6.262 1.00 13.04 H new ATOM 0 HD2 PRO A 5 0.257 -2.462 -4.360 1.00 61.24 H new ATOM 0 HD3 PRO A 5 0.688 -1.373 -5.664 1.00 61.24 H new ATOM 92 N THR A 6 -2.037 -4.975 -5.514 1.00 14.03 N ATOM 93 CA THR A 6 -2.723 -6.179 -5.061 1.00 52.41 C ATOM 94 C THR A 6 -4.236 -6.004 -5.120 1.00 34.24 C ATOM 95 O THR A 6 -4.970 -6.951 -5.405 1.00 73.35 O ATOM 96 CB THR A 6 -2.316 -6.550 -3.623 1.00 22.03 C ATOM 97 OG1 THR A 6 -0.903 -6.776 -3.556 1.00 53.34 O ATOM 98 CG2 THR A 6 -3.056 -7.794 -3.155 1.00 22.01 C ATOM 0 H THR A 6 -1.715 -4.365 -4.762 1.00 14.03 H new ATOM 0 HA THR A 6 -2.426 -6.984 -5.733 1.00 52.41 H new ATOM 0 HB THR A 6 -2.582 -5.720 -2.968 1.00 22.03 H new ATOM 0 HG1 THR A 6 -0.433 -5.916 -3.563 1.00 53.34 H new ATOM 0 HG21 THR A 6 -2.752 -8.037 -2.137 1.00 22.01 H new ATOM 0 HG22 THR A 6 -4.130 -7.609 -3.179 1.00 22.01 H new ATOM 0 HG23 THR A 6 -2.817 -8.629 -3.814 1.00 22.01 H new ATOM 106 N LEU A 7 -4.698 -4.789 -4.848 1.00 1.51 N ATOM 107 CA LEU A 7 -6.126 -4.489 -4.871 1.00 24.45 C ATOM 108 C LEU A 7 -6.563 -4.026 -6.256 1.00 41.42 C ATOM 109 O LEU A 7 -7.756 -3.949 -6.550 1.00 32.24 O ATOM 110 CB LEU A 7 -6.458 -3.416 -3.832 1.00 74.34 C ATOM 111 CG LEU A 7 -6.148 -3.770 -2.378 1.00 25.43 C ATOM 112 CD1 LEU A 7 -5.912 -2.510 -1.560 1.00 40.22 C ATOM 113 CD2 LEU A 7 -7.276 -4.595 -1.777 1.00 14.04 C ATOM 0 H LEU A 7 -4.105 -3.995 -4.609 1.00 1.51 H new ATOM 0 HA LEU A 7 -6.668 -5.402 -4.627 1.00 24.45 H new ATOM 0 HB2 LEU A 7 -5.911 -2.509 -4.089 1.00 74.34 H new ATOM 0 HB3 LEU A 7 -7.519 -3.180 -3.909 1.00 74.34 H new ATOM 0 HG LEU A 7 -5.237 -4.368 -2.357 1.00 25.43 H new ATOM 0 HD11 LEU A 7 -5.693 -2.782 -0.528 1.00 40.22 H new ATOM 0 HD12 LEU A 7 -5.069 -1.958 -1.977 1.00 40.22 H new ATOM 0 HD13 LEU A 7 -6.805 -1.885 -1.589 1.00 40.22 H new ATOM 0 HD21 LEU A 7 -7.038 -4.838 -0.741 1.00 14.04 H new ATOM 0 HD22 LEU A 7 -8.203 -4.023 -1.811 1.00 14.04 H new ATOM 0 HD23 LEU A 7 -7.397 -5.516 -2.347 1.00 14.04 H new ATOM 125 N LYS A 8 -5.589 -3.719 -7.106 1.00 50.24 N ATOM 126 CA LYS A 8 -5.872 -3.266 -8.463 1.00 43.22 C ATOM 127 C LYS A 8 -5.970 -4.448 -9.422 1.00 44.01 C ATOM 128 O LYS A 8 -7.027 -4.706 -9.999 1.00 25.03 O ATOM 129 CB LYS A 8 -4.784 -2.300 -8.937 1.00 43.44 C ATOM 130 CG LYS A 8 -4.948 -1.860 -10.382 1.00 71.20 C ATOM 131 CD LYS A 8 -4.398 -0.462 -10.605 1.00 41.54 C ATOM 132 CE LYS A 8 -5.479 0.596 -10.438 1.00 65.24 C ATOM 133 NZ LYS A 8 -5.105 1.879 -11.095 1.00 1.34 N ATOM 0 H LYS A 8 -4.596 -3.776 -6.879 1.00 50.24 H new ATOM 0 HA LYS A 8 -6.831 -2.748 -8.454 1.00 43.22 H new ATOM 0 HB2 LYS A 8 -4.787 -1.419 -8.295 1.00 43.44 H new ATOM 0 HB3 LYS A 8 -3.811 -2.776 -8.819 1.00 43.44 H new ATOM 0 HG2 LYS A 8 -4.434 -2.563 -11.038 1.00 71.20 H new ATOM 0 HG3 LYS A 8 -6.003 -1.884 -10.653 1.00 71.20 H new ATOM 0 HD2 LYS A 8 -3.589 -0.271 -9.900 1.00 41.54 H new ATOM 0 HD3 LYS A 8 -3.971 -0.393 -11.606 1.00 41.54 H new ATOM 0 HE2 LYS A 8 -6.414 0.230 -10.862 1.00 65.24 H new ATOM 0 HE3 LYS A 8 -5.656 0.770 -9.377 1.00 65.24 H new ATOM 0 HZ1 LYS A 8 -5.867 2.574 -10.959 1.00 1.34 H new ATOM 0 HZ2 LYS A 8 -4.226 2.242 -10.673 1.00 1.34 H new ATOM 0 HZ3 LYS A 8 -4.960 1.719 -12.112 1.00 1.34 H new ATOM 147 N TYR A 9 -4.863 -5.163 -9.587 1.00 24.30 N ATOM 148 CA TYR A 9 -4.824 -6.318 -10.477 1.00 10.22 C ATOM 149 C TYR A 9 -5.321 -7.572 -9.764 1.00 52.21 C ATOM 150 O TYR A 9 -6.104 -8.345 -10.317 1.00 0.04 O ATOM 151 CB TYR A 9 -3.402 -6.542 -10.995 1.00 12.35 C ATOM 152 CG TYR A 9 -3.323 -6.705 -12.496 1.00 11.14 C ATOM 153 CD1 TYR A 9 -3.480 -7.952 -13.088 1.00 31.25 C ATOM 154 CD2 TYR A 9 -3.090 -5.612 -13.322 1.00 35.51 C ATOM 155 CE1 TYR A 9 -3.408 -8.106 -14.459 1.00 21.45 C ATOM 156 CE2 TYR A 9 -3.018 -5.757 -14.694 1.00 33.02 C ATOM 157 CZ TYR A 9 -3.177 -7.006 -15.257 1.00 54.13 C ATOM 158 OH TYR A 9 -3.105 -7.154 -16.623 1.00 63.34 O ATOM 0 H TYR A 9 -3.980 -4.963 -9.116 1.00 24.30 H new ATOM 0 HA TYR A 9 -5.483 -6.116 -11.321 1.00 10.22 H new ATOM 0 HB2 TYR A 9 -2.779 -5.699 -10.696 1.00 12.35 H new ATOM 0 HB3 TYR A 9 -2.987 -7.430 -10.519 1.00 12.35 H new ATOM 0 HD1 TYR A 9 -3.661 -8.816 -12.466 1.00 31.25 H new ATOM 0 HD2 TYR A 9 -2.963 -4.633 -12.884 1.00 35.51 H new ATOM 0 HE1 TYR A 9 -3.532 -9.083 -14.903 1.00 21.45 H new ATOM 0 HE2 TYR A 9 -2.838 -4.897 -15.322 1.00 33.02 H new ATOM 0 HH TYR A 9 -2.938 -6.282 -17.038 1.00 63.34 H new ATOM 168 N PHE A 10 -4.861 -7.766 -8.533 1.00 22.32 N ATOM 169 CA PHE A 10 -5.257 -8.926 -7.743 1.00 33.13 C ATOM 170 C PHE A 10 -6.556 -8.653 -6.989 1.00 43.41 C ATOM 171 O PHE A 10 -7.096 -9.533 -6.321 1.00 61.22 O ATOM 172 CB PHE A 10 -4.150 -9.300 -6.755 1.00 11.51 C ATOM 173 CG PHE A 10 -3.192 -10.326 -7.288 1.00 50.14 C ATOM 174 CD1 PHE A 10 -3.611 -11.624 -7.533 1.00 15.43 C ATOM 175 CD2 PHE A 10 -1.872 -9.993 -7.545 1.00 23.10 C ATOM 176 CE1 PHE A 10 -2.733 -12.571 -8.024 1.00 5.50 C ATOM 177 CE2 PHE A 10 -0.988 -10.935 -8.037 1.00 34.54 C ATOM 178 CZ PHE A 10 -1.419 -12.226 -8.275 1.00 61.02 C ATOM 0 H PHE A 10 -4.214 -7.135 -8.061 1.00 22.32 H new ATOM 0 HA PHE A 10 -5.422 -9.760 -8.426 1.00 33.13 H new ATOM 0 HB2 PHE A 10 -3.595 -8.401 -6.487 1.00 11.51 H new ATOM 0 HB3 PHE A 10 -4.604 -9.680 -5.840 1.00 11.51 H new ATOM 0 HD1 PHE A 10 -4.637 -11.899 -7.338 1.00 15.43 H new ATOM 0 HD2 PHE A 10 -1.530 -8.986 -7.359 1.00 23.10 H new ATOM 0 HE1 PHE A 10 -3.073 -13.579 -8.211 1.00 5.50 H new ATOM 0 HE2 PHE A 10 0.038 -10.662 -8.235 1.00 34.54 H new ATOM 0 HZ PHE A 10 -0.730 -12.964 -8.657 1.00 61.02 H new ATOM 188 N GLY A 11 -7.051 -7.424 -7.102 1.00 1.33 N ATOM 189 CA GLY A 11 -8.281 -7.055 -6.426 1.00 10.12 C ATOM 190 C GLY A 11 -9.412 -8.023 -6.712 1.00 12.54 C ATOM 191 O GLY A 11 -10.115 -8.454 -5.799 1.00 13.42 O ATOM 0 H GLY A 11 -6.622 -6.678 -7.649 1.00 1.33 H new ATOM 0 HA2 GLY A 11 -8.104 -7.015 -5.351 1.00 10.12 H new ATOM 0 HA3 GLY A 11 -8.577 -6.053 -6.737 1.00 10.12 H new ATOM 195 N GLY A 12 -9.590 -8.364 -7.984 1.00 42.04 N ATOM 196 CA GLY A 12 -10.646 -9.283 -8.366 1.00 13.15 C ATOM 197 C GLY A 12 -10.457 -10.664 -7.770 1.00 3.34 C ATOM 198 O GLY A 12 -11.382 -11.476 -7.761 1.00 24.33 O ATOM 0 H GLY A 12 -9.021 -8.020 -8.758 1.00 42.04 H new ATOM 0 HA2 GLY A 12 -11.607 -8.881 -8.045 1.00 13.15 H new ATOM 0 HA3 GLY A 12 -10.680 -9.361 -9.453 1.00 13.15 H new ATOM 202 N PHE A 13 -9.254 -10.931 -7.271 1.00 72.34 N ATOM 203 CA PHE A 13 -8.945 -12.225 -6.673 1.00 51.21 C ATOM 204 C PHE A 13 -9.222 -12.210 -5.173 1.00 32.14 C ATOM 205 O PHE A 13 -8.684 -13.024 -4.424 1.00 35.35 O ATOM 206 CB PHE A 13 -7.482 -12.593 -6.929 1.00 52.44 C ATOM 207 CG PHE A 13 -7.267 -14.059 -7.175 1.00 41.44 C ATOM 208 CD1 PHE A 13 -8.049 -15.005 -6.533 1.00 12.43 C ATOM 209 CD2 PHE A 13 -6.283 -14.491 -8.050 1.00 2.33 C ATOM 210 CE1 PHE A 13 -7.853 -16.354 -6.757 1.00 24.12 C ATOM 211 CE2 PHE A 13 -6.082 -15.839 -8.278 1.00 62.11 C ATOM 212 CZ PHE A 13 -6.869 -16.772 -7.631 1.00 44.24 C ATOM 0 H PHE A 13 -8.478 -10.269 -7.269 1.00 72.34 H new ATOM 0 HA PHE A 13 -9.587 -12.974 -7.136 1.00 51.21 H new ATOM 0 HB2 PHE A 13 -7.120 -12.031 -7.790 1.00 52.44 H new ATOM 0 HB3 PHE A 13 -6.883 -12.285 -6.072 1.00 52.44 H new ATOM 0 HD1 PHE A 13 -8.821 -14.684 -5.849 1.00 12.43 H new ATOM 0 HD2 PHE A 13 -5.666 -13.766 -8.560 1.00 2.33 H new ATOM 0 HE1 PHE A 13 -8.469 -17.081 -6.249 1.00 24.12 H new ATOM 0 HE2 PHE A 13 -5.311 -16.163 -8.961 1.00 62.11 H new ATOM 0 HZ PHE A 13 -6.715 -17.826 -7.808 1.00 44.24 H new ATOM 222 N ASN A 14 -10.065 -11.277 -4.742 1.00 31.23 N ATOM 223 CA ASN A 14 -10.413 -11.155 -3.331 1.00 14.32 C ATOM 224 C ASN A 14 -11.735 -11.856 -3.034 1.00 32.51 C ATOM 225 O ASN A 14 -12.013 -12.222 -1.892 1.00 33.43 O ATOM 226 CB ASN A 14 -10.505 -9.680 -2.933 1.00 34.20 C ATOM 227 CG ASN A 14 -9.145 -9.014 -2.864 1.00 22.13 C ATOM 228 OD1 ASN A 14 -8.931 -7.952 -3.448 1.00 0.55 O ATOM 229 ND2 ASN A 14 -8.217 -9.638 -2.147 1.00 44.24 N ATOM 0 H ASN A 14 -10.519 -10.595 -5.349 1.00 31.23 H new ATOM 0 HA ASN A 14 -9.628 -11.635 -2.746 1.00 14.32 H new ATOM 0 HB2 ASN A 14 -11.130 -9.151 -3.653 1.00 34.20 H new ATOM 0 HB3 ASN A 14 -10.996 -9.598 -1.963 1.00 34.20 H new ATOM 0 HD21 ASN A 14 -7.282 -9.238 -2.064 1.00 44.24 H new ATOM 0 HD22 ASN A 14 -8.439 -10.517 -1.680 1.00 44.24 H new ATOM 236 N PHE A 15 -12.546 -12.042 -4.070 1.00 53.41 N ATOM 237 CA PHE A 15 -13.839 -12.699 -3.921 1.00 33.21 C ATOM 238 C PHE A 15 -13.717 -13.948 -3.053 1.00 72.42 C ATOM 239 O PHE A 15 -14.632 -14.288 -2.303 1.00 1.24 O ATOM 240 CB PHE A 15 -14.408 -13.071 -5.292 1.00 43.51 C ATOM 241 CG PHE A 15 -15.665 -12.326 -5.642 1.00 24.25 C ATOM 242 CD1 PHE A 15 -15.880 -11.043 -5.167 1.00 12.43 C ATOM 243 CD2 PHE A 15 -16.631 -12.911 -6.444 1.00 40.44 C ATOM 244 CE1 PHE A 15 -17.036 -10.355 -5.487 1.00 4.33 C ATOM 245 CE2 PHE A 15 -17.788 -12.228 -6.768 1.00 50.50 C ATOM 246 CZ PHE A 15 -17.991 -10.949 -6.288 1.00 12.44 C ATOM 0 H PHE A 15 -12.330 -11.747 -5.022 1.00 53.41 H new ATOM 0 HA PHE A 15 -14.518 -12.001 -3.431 1.00 33.21 H new ATOM 0 HB2 PHE A 15 -13.654 -12.874 -6.055 1.00 43.51 H new ATOM 0 HB3 PHE A 15 -14.612 -14.142 -5.314 1.00 43.51 H new ATOM 0 HD1 PHE A 15 -15.136 -10.574 -4.539 1.00 12.43 H new ATOM 0 HD2 PHE A 15 -16.478 -13.912 -6.820 1.00 40.44 H new ATOM 0 HE1 PHE A 15 -17.192 -9.355 -5.111 1.00 4.33 H new ATOM 0 HE2 PHE A 15 -18.533 -12.694 -7.396 1.00 50.50 H new ATOM 0 HZ PHE A 15 -18.895 -10.414 -6.539 1.00 12.44 H new ATOM 256 N SER A 16 -12.581 -14.629 -3.163 1.00 3.13 N ATOM 257 CA SER A 16 -12.339 -15.843 -2.392 1.00 74.11 C ATOM 258 C SER A 16 -12.124 -15.517 -0.917 1.00 40.24 C ATOM 259 O SER A 16 -12.525 -16.279 -0.038 1.00 3.41 O ATOM 260 CB SER A 16 -11.123 -16.590 -2.944 1.00 13.51 C ATOM 261 OG SER A 16 -10.387 -15.774 -3.838 1.00 44.50 O ATOM 0 H SER A 16 -11.813 -14.361 -3.779 1.00 3.13 H new ATOM 0 HA SER A 16 -13.219 -16.481 -2.480 1.00 74.11 H new ATOM 0 HB2 SER A 16 -10.481 -16.905 -2.121 1.00 13.51 H new ATOM 0 HB3 SER A 16 -11.450 -17.494 -3.457 1.00 13.51 H new ATOM 0 HG SER A 16 -9.614 -16.273 -4.176 1.00 44.50 H new ATOM 267 N GLN A 17 -11.488 -14.379 -0.656 1.00 72.23 N ATOM 268 CA GLN A 17 -11.218 -13.952 0.711 1.00 15.14 C ATOM 269 C GLN A 17 -12.324 -13.034 1.223 1.00 21.20 C ATOM 270 O GLN A 17 -12.921 -13.290 2.269 1.00 55.21 O ATOM 271 CB GLN A 17 -9.869 -13.236 0.788 1.00 41.13 C ATOM 272 CG GLN A 17 -8.985 -13.723 1.924 1.00 21.43 C ATOM 273 CD GLN A 17 -9.008 -12.794 3.122 1.00 75.12 C ATOM 274 OE1 GLN A 17 -9.380 -13.194 4.226 1.00 62.35 O ATOM 275 NE2 GLN A 17 -8.611 -11.545 2.910 1.00 41.00 N ATOM 0 H GLN A 17 -11.151 -13.737 -1.373 1.00 72.23 H new ATOM 0 HA GLN A 17 -11.186 -14.840 1.342 1.00 15.14 H new ATOM 0 HB2 GLN A 17 -9.341 -13.372 -0.156 1.00 41.13 H new ATOM 0 HB3 GLN A 17 -10.041 -12.166 0.906 1.00 41.13 H new ATOM 0 HG2 GLN A 17 -9.311 -14.716 2.233 1.00 21.43 H new ATOM 0 HG3 GLN A 17 -7.960 -13.822 1.565 1.00 21.43 H new ATOM 0 HE21 GLN A 17 -8.311 -11.256 1.979 1.00 41.00 H new ATOM 0 HE22 GLN A 17 -8.606 -10.874 3.678 1.00 41.00 H new ATOM 284 N ILE A 18 -12.590 -11.966 0.480 1.00 52.53 N ATOM 285 CA ILE A 18 -13.624 -11.011 0.858 1.00 13.43 C ATOM 286 C ILE A 18 -15.017 -11.593 0.640 1.00 3.10 C ATOM 287 O ILE A 18 -16.021 -10.988 1.018 1.00 21.13 O ATOM 288 CB ILE A 18 -13.498 -9.699 0.062 1.00 51.34 C ATOM 289 CG1 ILE A 18 -13.738 -9.956 -1.428 1.00 10.35 C ATOM 290 CG2 ILE A 18 -12.128 -9.074 0.283 1.00 75.31 C ATOM 291 CD1 ILE A 18 -14.955 -9.244 -1.975 1.00 50.52 C ATOM 0 H ILE A 18 -12.104 -11.740 -0.388 1.00 52.53 H new ATOM 0 HA ILE A 18 -13.483 -10.798 1.918 1.00 13.43 H new ATOM 0 HB ILE A 18 -14.256 -9.001 0.418 1.00 51.34 H new ATOM 0 HG12 ILE A 18 -12.859 -9.639 -1.989 1.00 10.35 H new ATOM 0 HG13 ILE A 18 -13.851 -11.028 -1.590 1.00 10.35 H new ATOM 0 HG21 ILE A 18 -12.055 -8.147 -0.286 1.00 75.31 H new ATOM 0 HG22 ILE A 18 -11.992 -8.860 1.343 1.00 75.31 H new ATOM 0 HG23 ILE A 18 -11.354 -9.766 -0.049 1.00 75.31 H new ATOM 0 HD11 ILE A 18 -15.064 -9.471 -3.035 1.00 50.52 H new ATOM 0 HD12 ILE A 18 -15.844 -9.578 -1.439 1.00 50.52 H new ATOM 0 HD13 ILE A 18 -14.836 -8.168 -1.845 1.00 50.52 H new ATOM 303 N LEU A 19 -15.070 -12.771 0.029 1.00 21.32 N ATOM 304 CA LEU A 19 -16.340 -13.438 -0.238 1.00 43.22 C ATOM 305 C LEU A 19 -17.447 -12.876 0.648 1.00 22.11 C ATOM 306 O LEU A 19 -18.500 -12.467 0.159 1.00 3.03 O ATOM 307 CB LEU A 19 -16.205 -14.945 -0.012 1.00 41.40 C ATOM 308 CG LEU A 19 -17.250 -15.823 -0.700 1.00 54.13 C ATOM 309 CD1 LEU A 19 -17.155 -15.682 -2.211 1.00 41.35 C ATOM 310 CD2 LEU A 19 -17.081 -17.278 -0.287 1.00 3.51 C ATOM 0 H LEU A 19 -14.249 -13.284 -0.291 1.00 21.32 H new ATOM 0 HA LEU A 19 -16.606 -13.256 -1.279 1.00 43.22 H new ATOM 0 HB2 LEU A 19 -15.217 -15.256 -0.352 1.00 41.40 H new ATOM 0 HB3 LEU A 19 -16.248 -15.137 1.060 1.00 41.40 H new ATOM 0 HG LEU A 19 -18.239 -15.490 -0.386 1.00 54.13 H new ATOM 0 HD11 LEU A 19 -17.907 -16.314 -2.683 1.00 41.35 H new ATOM 0 HD12 LEU A 19 -17.327 -14.643 -2.491 1.00 41.35 H new ATOM 0 HD13 LEU A 19 -16.163 -15.988 -2.543 1.00 41.35 H new ATOM 0 HD21 LEU A 19 -17.834 -17.888 -0.787 1.00 3.51 H new ATOM 0 HD22 LEU A 19 -16.087 -17.624 -0.571 1.00 3.51 H new ATOM 0 HD23 LEU A 19 -17.201 -17.366 0.793 1.00 3.51 H new TER 322 LEU A 19