USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 155 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 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 1 GLN N :NH3+ -131:sc= -0.0865 (180deg=-1.48) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0993 USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= -0.0116 (180deg=-0.236) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 155:sc= -2.2! (180deg=-3.97!) USER MOD Single : A 16 SER OG : rot -65:sc= 0.99 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -0.513 1.548 -1.357 1.00 32.21 N ATOM 2 CA GLN A 1 0.513 1.222 -2.342 1.00 63.22 C ATOM 3 C GLN A 1 -0.005 0.202 -3.350 1.00 43.21 C ATOM 4 O GLN A 1 0.394 -0.962 -3.354 1.00 73.11 O ATOM 5 CB GLN A 1 1.763 0.680 -1.646 1.00 54.21 C ATOM 6 CG GLN A 1 2.322 1.614 -0.586 1.00 4.42 C ATOM 7 CD GLN A 1 3.799 1.388 -0.330 1.00 4.24 C ATOM 8 OE1 GLN A 1 4.320 0.294 -0.552 1.00 12.34 O ATOM 9 NE2 GLN A 1 4.484 2.424 0.139 1.00 2.20 N ATOM 0 H1 GLN A 1 -0.591 2.581 -1.266 1.00 32.21 H new ATOM 0 H2 GLN A 1 -1.426 1.157 -1.665 1.00 32.21 H new ATOM 0 H3 GLN A 1 -0.254 1.138 -0.437 1.00 32.21 H new ATOM 0 HA GLN A 1 0.771 2.136 -2.878 1.00 63.22 H new ATOM 0 HB2 GLN A 1 1.525 -0.279 -1.185 1.00 54.21 H new ATOM 0 HB3 GLN A 1 2.533 0.491 -2.395 1.00 54.21 H new ATOM 0 HG2 GLN A 1 2.165 2.647 -0.898 1.00 4.42 H new ATOM 0 HG3 GLN A 1 1.770 1.474 0.344 1.00 4.42 H new ATOM 0 HE21 GLN A 1 4.013 3.312 0.309 1.00 2.20 H new ATOM 0 HE22 GLN A 1 5.482 2.332 0.330 1.00 2.20 H new ATOM 18 N PRO A 2 -0.919 0.648 -4.226 1.00 61.24 N ATOM 19 CA PRO A 2 -1.512 -0.211 -5.256 1.00 51.33 C ATOM 20 C PRO A 2 -0.510 -0.589 -6.342 1.00 74.54 C ATOM 21 O PRO A 2 -0.451 0.046 -7.394 1.00 71.35 O ATOM 22 CB PRO A 2 -2.631 0.656 -5.840 1.00 54.04 C ATOM 23 CG PRO A 2 -2.199 2.057 -5.579 1.00 61.13 C ATOM 24 CD PRO A 2 -1.442 2.022 -4.280 1.00 11.23 C ATOM 0 HA PRO A 2 -1.859 -1.159 -4.846 1.00 51.33 H new ATOM 0 HB2 PRO A 2 -2.758 0.473 -6.907 1.00 54.04 H new ATOM 0 HB3 PRO A 2 -3.588 0.441 -5.364 1.00 54.04 H new ATOM 0 HG2 PRO A 2 -1.569 2.428 -6.388 1.00 61.13 H new ATOM 0 HG3 PRO A 2 -3.058 2.724 -5.512 1.00 61.13 H new ATOM 0 HD2 PRO A 2 -0.639 2.758 -4.263 1.00 11.23 H new ATOM 0 HD3 PRO A 2 -2.091 2.239 -3.431 1.00 11.23 H new ATOM 32 N PHE A 3 0.276 -1.628 -6.080 1.00 62.31 N ATOM 33 CA PHE A 3 1.276 -2.090 -7.035 1.00 51.12 C ATOM 34 C PHE A 3 0.940 -3.492 -7.537 1.00 70.15 C ATOM 35 O PHE A 3 1.296 -3.865 -8.655 1.00 13.54 O ATOM 36 CB PHE A 3 2.666 -2.085 -6.394 1.00 44.04 C ATOM 37 CG PHE A 3 3.498 -0.893 -6.776 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.066 -0.803 -8.035 1.00 23.23 C ATOM 39 CD2 PHE A 3 3.710 0.137 -5.873 1.00 73.23 C ATOM 40 CE1 PHE A 3 4.829 0.293 -8.390 1.00 35.24 C ATOM 41 CE2 PHE A 3 4.473 1.235 -6.221 1.00 12.44 C ATOM 42 CZ PHE A 3 5.035 1.312 -7.482 1.00 12.31 C ATOM 0 H PHE A 3 0.240 -2.166 -5.214 1.00 62.31 H new ATOM 0 HA PHE A 3 1.274 -1.408 -7.885 1.00 51.12 H new ATOM 0 HB2 PHE A 3 2.557 -2.110 -5.310 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.194 -2.994 -6.683 1.00 44.04 H new ATOM 0 HD1 PHE A 3 3.911 -1.599 -8.748 1.00 23.23 H new ATOM 0 HD2 PHE A 3 3.274 0.081 -4.887 1.00 73.23 H new ATOM 0 HE1 PHE A 3 5.264 0.352 -9.377 1.00 35.24 H new ATOM 0 HE2 PHE A 3 4.630 2.032 -5.509 1.00 12.44 H new ATOM 0 HZ PHE A 3 5.634 2.168 -7.756 1.00 12.31 H new ATOM 52 N THR A 4 0.256 -4.266 -6.701 1.00 21.32 N ATOM 53 CA THR A 4 -0.127 -5.626 -7.058 1.00 32.22 C ATOM 54 C THR A 4 -1.218 -5.629 -8.122 1.00 1.21 C ATOM 55 O THR A 4 -1.358 -6.590 -8.880 1.00 75.11 O ATOM 56 CB THR A 4 -0.621 -6.411 -5.828 1.00 21.43 C ATOM 57 OG1 THR A 4 -0.296 -5.699 -4.629 1.00 52.55 O ATOM 58 CG2 THR A 4 0.000 -7.799 -5.786 1.00 53.31 C ATOM 0 H THR A 4 -0.044 -3.974 -5.771 1.00 21.32 H new ATOM 0 HA THR A 4 0.764 -6.112 -7.456 1.00 32.22 H new ATOM 0 HB THR A 4 -1.703 -6.518 -5.903 1.00 21.43 H new ATOM 0 HG1 THR A 4 -0.615 -6.204 -3.852 1.00 52.55 H new ATOM 0 HG21 THR A 4 -0.364 -8.334 -4.909 1.00 53.31 H new ATOM 0 HG22 THR A 4 -0.276 -8.348 -6.686 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.085 -7.711 -5.733 1.00 53.31 H new ATOM 66 N LYS A 5 -1.991 -4.550 -8.174 1.00 62.41 N ATOM 67 CA LYS A 5 -3.069 -4.426 -9.147 1.00 33.02 C ATOM 68 C LYS A 5 -2.535 -4.545 -10.571 1.00 41.21 C ATOM 69 O LYS A 5 -3.265 -4.916 -11.489 1.00 31.14 O ATOM 70 CB LYS A 5 -3.791 -3.088 -8.973 1.00 65.11 C ATOM 71 CG LYS A 5 -5.032 -2.949 -9.837 1.00 51.22 C ATOM 72 CD LYS A 5 -6.175 -3.802 -9.315 1.00 52.44 C ATOM 73 CE LYS A 5 -6.712 -4.732 -10.392 1.00 60.43 C ATOM 74 NZ LYS A 5 -7.213 -3.980 -11.575 1.00 61.31 N ATOM 0 H LYS A 5 -1.891 -3.748 -7.552 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.775 -5.238 -8.973 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -4.072 -2.970 -7.927 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -3.101 -2.279 -9.211 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -5.341 -1.904 -9.866 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -4.798 -3.241 -10.861 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -5.833 -4.389 -8.463 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -6.977 -3.157 -8.956 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -5.925 -5.418 -10.705 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -7.518 -5.338 -9.979 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -7.900 -4.565 -12.093 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -7.674 -3.103 -11.259 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -6.416 -3.746 -12.201 1.00 61.31 H new ATOM 88 N GLY A 6 -1.255 -4.230 -10.746 1.00 50.13 N ATOM 89 CA GLY A 6 -0.644 -4.309 -12.060 1.00 2.31 C ATOM 90 C GLY A 6 -0.255 -5.726 -12.434 1.00 61.42 C ATOM 91 O GLY A 6 -0.069 -6.036 -13.609 1.00 62.13 O ATOM 0 H GLY A 6 -0.630 -3.921 -10.001 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.338 -3.917 -12.804 1.00 2.31 H new ATOM 0 HA3 GLY A 6 0.242 -3.674 -12.084 1.00 2.31 H new ATOM 95 N ALA A 7 -0.131 -6.588 -11.430 1.00 53.24 N ATOM 96 CA ALA A 7 0.240 -7.979 -11.658 1.00 11.20 C ATOM 97 C ALA A 7 -0.959 -8.793 -12.134 1.00 24.22 C ATOM 98 O ALA A 7 -0.805 -9.911 -12.630 1.00 25.33 O ATOM 99 CB ALA A 7 0.823 -8.586 -10.391 1.00 30.24 C ATOM 0 H ALA A 7 -0.282 -6.347 -10.450 1.00 53.24 H new ATOM 0 HA ALA A 7 0.999 -8.004 -12.440 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.095 -9.625 -10.577 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.710 -8.026 -10.094 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.082 -8.543 -9.593 1.00 30.24 H new ATOM 105 N TYR A 8 -2.151 -8.229 -11.980 1.00 71.23 N ATOM 106 CA TYR A 8 -3.376 -8.905 -12.390 1.00 15.13 C ATOM 107 C TYR A 8 -3.459 -9.007 -13.911 1.00 20.35 C ATOM 108 O TYR A 8 -3.741 -10.073 -14.459 1.00 43.20 O ATOM 109 CB TYR A 8 -4.599 -8.163 -11.850 1.00 23.20 C ATOM 110 CG TYR A 8 -5.888 -8.943 -11.981 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.041 -10.178 -11.365 1.00 31.21 C ATOM 112 CD2 TYR A 8 -6.953 -8.443 -12.721 1.00 12.40 C ATOM 113 CE1 TYR A 8 -7.216 -10.895 -11.484 1.00 64.33 C ATOM 114 CE2 TYR A 8 -8.132 -9.152 -12.844 1.00 62.35 C ATOM 115 CZ TYR A 8 -8.259 -10.377 -12.223 1.00 65.45 C ATOM 116 OH TYR A 8 -9.432 -11.087 -12.342 1.00 23.14 O ATOM 0 H TYR A 8 -2.295 -7.305 -11.574 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.360 -9.913 -11.976 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.434 -7.924 -10.799 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -4.702 -7.216 -12.380 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -5.228 -10.585 -10.783 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -6.857 -7.484 -13.208 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -7.317 -11.856 -11.001 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -8.950 -8.749 -13.423 1.00 62.35 H new ATOM 0 HH TYR A 8 -10.065 -10.582 -12.894 1.00 23.14 H new ATOM 126 N TYR A 9 -3.210 -7.890 -14.586 1.00 63.15 N ATOM 127 CA TYR A 9 -3.257 -7.850 -16.042 1.00 20.21 C ATOM 128 C TYR A 9 -2.246 -8.818 -16.647 1.00 55.31 C ATOM 129 O TYR A 9 -2.618 -9.796 -17.296 1.00 4.14 O ATOM 130 CB TYR A 9 -2.986 -6.430 -16.544 1.00 1.25 C ATOM 131 CG TYR A 9 -4.021 -5.423 -16.102 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.160 -5.187 -16.861 1.00 33.40 C ATOM 133 CD2 TYR A 9 -3.862 -4.704 -14.922 1.00 4.02 C ATOM 134 CE1 TYR A 9 -6.110 -4.267 -16.461 1.00 11.44 C ATOM 135 CE2 TYR A 9 -4.806 -3.783 -14.514 1.00 45.20 C ATOM 136 CZ TYR A 9 -5.928 -3.567 -15.287 1.00 12.14 C ATOM 137 OH TYR A 9 -6.870 -2.649 -14.883 1.00 33.34 O ATOM 0 H TYR A 9 -2.973 -7.000 -14.147 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.256 -8.154 -16.356 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -2.006 -6.110 -16.190 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.944 -6.441 -17.633 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -5.306 -5.733 -17.781 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -2.985 -4.869 -14.314 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -6.990 -4.097 -17.064 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -4.667 -3.234 -13.594 1.00 45.20 H new ATOM 0 HH TYR A 9 -6.590 -2.245 -14.035 1.00 33.34 H new ATOM 147 N ILE A 10 -0.965 -8.539 -16.429 1.00 31.53 N ATOM 148 CA ILE A 10 0.101 -9.384 -16.950 1.00 3.43 C ATOM 149 C ILE A 10 -0.095 -10.837 -16.528 1.00 43.22 C ATOM 150 O ILE A 10 0.338 -11.759 -17.219 1.00 14.43 O ATOM 151 CB ILE A 10 1.484 -8.905 -16.473 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.696 -7.437 -16.849 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.581 -9.775 -17.070 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.627 -7.178 -18.338 1.00 51.15 C ATOM 0 H ILE A 10 -0.641 -7.733 -15.894 1.00 31.53 H new ATOM 0 HA ILE A 10 0.057 -9.314 -18.037 1.00 3.43 H new ATOM 0 HB ILE A 10 1.529 -8.993 -15.387 1.00 64.14 H new ATOM 0 HG12 ILE A 10 0.943 -6.830 -16.348 1.00 10.30 H new ATOM 0 HG13 ILE A 10 2.667 -7.112 -16.477 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.553 -9.424 -16.723 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.436 -10.809 -16.757 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.541 -9.716 -18.158 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.786 -6.117 -18.531 1.00 51.15 H new ATOM 0 HD12 ILE A 10 2.398 -7.758 -18.844 1.00 51.15 H new ATOM 0 HD13 ILE A 10 0.647 -7.472 -18.713 1.00 51.15 H new ATOM 166 N GLY A 11 -0.752 -11.035 -15.389 1.00 62.32 N ATOM 167 CA GLY A 11 -0.995 -12.377 -14.896 1.00 53.25 C ATOM 168 C GLY A 11 -1.646 -13.268 -15.936 1.00 12.11 C ATOM 169 O GLY A 11 -1.477 -14.487 -15.914 1.00 72.43 O ATOM 0 H GLY A 11 -1.120 -10.289 -14.799 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.051 -12.821 -14.581 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -1.634 -12.327 -14.014 1.00 53.25 H new ATOM 173 N LYS A 12 -2.393 -12.659 -16.850 1.00 74.23 N ATOM 174 CA LYS A 12 -3.073 -13.404 -17.904 1.00 24.32 C ATOM 175 C LYS A 12 -2.372 -13.211 -19.245 1.00 75.11 C ATOM 176 O LYS A 12 -2.453 -14.066 -20.126 1.00 14.25 O ATOM 177 CB LYS A 12 -4.532 -12.959 -18.011 1.00 44.33 C ATOM 178 CG LYS A 12 -5.528 -14.090 -17.823 1.00 13.23 C ATOM 179 CD LYS A 12 -6.347 -14.328 -19.079 1.00 41.20 C ATOM 180 CE LYS A 12 -6.532 -15.813 -19.352 1.00 33.31 C ATOM 181 NZ LYS A 12 -6.907 -16.076 -20.769 1.00 11.22 N ATOM 0 H LYS A 12 -2.543 -11.651 -16.883 1.00 74.23 H new ATOM 0 HA LYS A 12 -3.040 -14.462 -17.646 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.724 -12.189 -17.264 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.693 -12.503 -18.988 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -4.996 -15.003 -17.556 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -6.194 -13.855 -16.993 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -7.322 -13.852 -18.974 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -5.854 -13.859 -19.930 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -5.609 -16.343 -19.117 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -7.304 -16.210 -18.693 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -7.023 -17.099 -20.913 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -7.801 -15.592 -20.987 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -6.159 -15.721 -21.398 1.00 11.22 H new ATOM 195 N MET A 13 -1.682 -12.085 -19.391 1.00 60.11 N ATOM 196 CA MET A 13 -0.964 -11.783 -20.624 1.00 60.24 C ATOM 197 C MET A 13 0.227 -12.719 -20.803 1.00 53.03 C ATOM 198 O MET A 13 0.709 -12.920 -21.919 1.00 63.22 O ATOM 199 CB MET A 13 -0.488 -10.329 -20.619 1.00 74.44 C ATOM 200 CG MET A 13 -0.940 -9.537 -21.836 1.00 1.22 C ATOM 201 SD MET A 13 -2.170 -8.282 -21.431 1.00 71.11 S ATOM 202 CE MET A 13 -1.264 -7.291 -20.244 1.00 21.51 C ATOM 0 H MET A 13 -1.605 -11.367 -18.671 1.00 60.11 H new ATOM 0 HA MET A 13 -1.649 -11.931 -21.459 1.00 60.24 H new ATOM 0 HB2 MET A 13 -0.857 -9.838 -19.719 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.601 -10.312 -20.568 1.00 74.44 H new ATOM 0 HG2 MET A 13 -0.075 -9.058 -22.294 1.00 1.22 H new ATOM 0 HG3 MET A 13 -1.355 -10.221 -22.576 1.00 1.22 H new ATOM 0 HE1 MET A 13 -1.668 -6.279 -20.231 1.00 21.51 H new ATOM 0 HE2 MET A 13 -1.360 -7.733 -19.252 1.00 21.51 H new ATOM 0 HE3 MET A 13 -0.212 -7.258 -20.526 1.00 21.51 H new ATOM 212 N VAL A 14 0.696 -13.292 -19.699 1.00 72.34 N ATOM 213 CA VAL A 14 1.829 -14.208 -19.736 1.00 33.21 C ATOM 214 C VAL A 14 1.395 -15.602 -20.177 1.00 63.13 C ATOM 215 O VAL A 14 2.160 -16.327 -20.812 1.00 3.11 O ATOM 216 CB VAL A 14 2.515 -14.308 -18.360 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.678 -15.285 -18.411 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.981 -12.934 -17.898 1.00 4.53 C ATOM 0 H VAL A 14 0.309 -13.138 -18.768 1.00 72.34 H new ATOM 0 HA VAL A 14 2.538 -13.805 -20.459 1.00 33.21 H new ATOM 0 HB VAL A 14 1.790 -14.684 -17.638 1.00 72.13 H new ATOM 0 HG11 VAL A 14 4.149 -15.341 -17.430 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.312 -16.272 -18.695 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.408 -14.944 -19.145 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.463 -13.022 -16.925 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.691 -12.529 -18.619 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.123 -12.266 -17.819 1.00 4.53 H new ATOM 228 N TRP A 15 0.165 -15.967 -19.835 1.00 42.45 N ATOM 229 CA TRP A 15 -0.371 -17.276 -20.197 1.00 64.41 C ATOM 230 C TRP A 15 -1.297 -17.169 -21.404 1.00 32.30 C ATOM 231 O TRP A 15 -2.146 -18.032 -21.623 1.00 62.43 O ATOM 232 CB TRP A 15 -1.122 -17.885 -19.014 1.00 74.11 C ATOM 233 CG TRP A 15 -0.263 -18.763 -18.153 1.00 51.52 C ATOM 234 CD1 TRP A 15 0.091 -18.542 -16.855 1.00 65.02 C ATOM 235 CD2 TRP A 15 0.350 -20.000 -18.534 1.00 65.11 C ATOM 236 NE1 TRP A 15 0.888 -19.567 -16.403 1.00 75.31 N ATOM 237 CE2 TRP A 15 1.060 -20.475 -17.415 1.00 0.32 C ATOM 238 CE3 TRP A 15 0.365 -20.754 -19.711 1.00 24.13 C ATOM 239 CZ2 TRP A 15 1.779 -21.667 -17.442 1.00 43.44 C ATOM 240 CZ3 TRP A 15 1.079 -21.937 -19.735 1.00 53.24 C ATOM 241 CH2 TRP A 15 1.777 -22.384 -18.607 1.00 44.30 C ATOM 0 H TRP A 15 -0.480 -15.377 -19.309 1.00 42.45 H new ATOM 0 HA TRP A 15 0.464 -17.925 -20.460 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -1.536 -17.082 -18.403 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -1.964 -18.467 -19.388 1.00 74.11 H new ATOM 0 HD1 TRP A 15 -0.210 -17.687 -16.268 1.00 65.02 H new ATOM 0 HE1 TRP A 15 1.286 -19.640 -15.467 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -0.172 -20.418 -20.586 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 2.319 -22.013 -16.573 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 1.099 -22.527 -20.640 1.00 53.24 H new ATOM 0 HH2 TRP A 15 2.325 -23.313 -18.657 1.00 44.30 H new ATOM 252 N SER A 16 -1.130 -16.104 -22.181 1.00 11.55 N ATOM 253 CA SER A 16 -1.954 -15.884 -23.364 1.00 14.30 C ATOM 254 C SER A 16 -1.252 -16.398 -24.619 1.00 5.45 C ATOM 255 O SER A 16 -1.499 -15.916 -25.724 1.00 25.43 O ATOM 256 CB SER A 16 -2.273 -14.396 -23.519 1.00 41.04 C ATOM 257 OG SER A 16 -1.089 -13.635 -23.690 1.00 53.13 O ATOM 0 H SER A 16 -0.432 -15.380 -22.013 1.00 11.55 H new ATOM 0 HA SER A 16 -2.884 -16.437 -23.236 1.00 14.30 H new ATOM 0 HB2 SER A 16 -2.930 -14.249 -24.376 1.00 41.04 H new ATOM 0 HB3 SER A 16 -2.812 -14.043 -22.640 1.00 41.04 H new ATOM 0 HG SER A 16 -0.546 -13.688 -22.876 1.00 53.13 H new ATOM 263 N LYS A 17 -0.377 -17.381 -24.438 1.00 72.11 N ATOM 264 CA LYS A 17 0.359 -17.964 -25.554 1.00 3.41 C ATOM 265 C LYS A 17 1.027 -19.271 -25.141 1.00 55.31 C ATOM 266 O LYS A 17 2.059 -19.654 -25.690 1.00 22.43 O ATOM 267 CB LYS A 17 1.416 -16.980 -26.063 1.00 21.52 C ATOM 268 CG LYS A 17 1.589 -17.001 -27.572 1.00 42.14 C ATOM 269 CD LYS A 17 1.349 -15.630 -28.180 1.00 42.24 C ATOM 270 CE LYS A 17 1.689 -15.610 -29.663 1.00 74.14 C ATOM 271 NZ LYS A 17 0.928 -14.559 -30.393 1.00 14.22 N ATOM 0 H LYS A 17 -0.160 -17.791 -23.529 1.00 72.11 H new ATOM 0 HA LYS A 17 -0.350 -18.175 -26.354 1.00 3.41 H new ATOM 0 HB2 LYS A 17 1.142 -15.972 -25.751 1.00 21.52 H new ATOM 0 HB3 LYS A 17 2.372 -17.211 -25.593 1.00 21.52 H new ATOM 0 HG2 LYS A 17 2.596 -17.338 -27.819 1.00 42.14 H new ATOM 0 HG3 LYS A 17 0.896 -17.720 -28.009 1.00 42.14 H new ATOM 0 HD2 LYS A 17 0.306 -15.347 -28.041 1.00 42.24 H new ATOM 0 HD3 LYS A 17 1.953 -14.888 -27.657 1.00 42.24 H new ATOM 0 HE2 LYS A 17 2.758 -15.437 -29.788 1.00 74.14 H new ATOM 0 HE3 LYS A 17 1.471 -16.585 -30.099 1.00 74.14 H new ATOM 0 HZ1 LYS A 17 1.188 -14.578 -31.400 1.00 14.22 H new ATOM 0 HZ2 LYS A 17 -0.092 -14.738 -30.295 1.00 14.22 H new ATOM 0 HZ3 LYS A 17 1.155 -13.626 -29.994 1.00 14.22 H new ATOM 285 N GLY A 18 0.427 -19.956 -24.170 1.00 33.54 N ATOM 286 CA GLY A 18 0.977 -21.214 -23.702 1.00 65.24 C ATOM 287 C GLY A 18 2.359 -21.057 -23.101 1.00 22.11 C ATOM 288 O GLY A 18 3.114 -22.023 -23.000 1.00 33.02 O ATOM 0 H GLY A 18 -0.429 -19.661 -23.700 1.00 33.54 H new ATOM 0 HA2 GLY A 18 0.308 -21.645 -22.957 1.00 65.24 H new ATOM 0 HA3 GLY A 18 1.024 -21.918 -24.533 1.00 65.24 H new ATOM 292 N TYR A 19 2.693 -19.834 -22.704 1.00 5.43 N ATOM 293 CA TYR A 19 3.997 -19.551 -22.115 1.00 50.44 C ATOM 294 C TYR A 19 5.122 -20.058 -23.011 1.00 42.20 C ATOM 295 O TYR A 19 5.955 -19.284 -23.477 1.00 21.24 O ATOM 296 CB TYR A 19 4.104 -20.193 -20.730 1.00 61.22 C ATOM 297 CG TYR A 19 5.179 -19.582 -19.861 1.00 4.15 C ATOM 298 CD1 TYR A 19 6.520 -19.677 -20.212 1.00 51.12 C ATOM 299 CD2 TYR A 19 4.854 -18.910 -18.689 1.00 53.23 C ATOM 300 CE1 TYR A 19 7.506 -19.121 -19.421 1.00 45.02 C ATOM 301 CE2 TYR A 19 5.834 -18.351 -17.892 1.00 51.50 C ATOM 302 CZ TYR A 19 7.159 -18.459 -18.261 1.00 42.22 C ATOM 303 OH TYR A 19 8.138 -17.903 -17.471 1.00 31.15 O ATOM 0 H TYR A 19 2.079 -19.023 -22.779 1.00 5.43 H new ATOM 0 HA TYR A 19 4.096 -18.470 -22.016 1.00 50.44 H new ATOM 0 HB2 TYR A 19 3.144 -20.104 -20.222 1.00 61.22 H new ATOM 0 HB3 TYR A 19 4.305 -21.258 -20.847 1.00 61.22 H new ATOM 0 HD1 TYR A 19 6.796 -20.194 -21.119 1.00 51.12 H new ATOM 0 HD2 TYR A 19 3.818 -18.823 -18.396 1.00 53.23 H new ATOM 0 HE1 TYR A 19 8.544 -19.204 -19.709 1.00 45.02 H new ATOM 0 HE2 TYR A 19 5.564 -17.832 -16.984 1.00 51.50 H new ATOM 0 HH TYR A 19 7.726 -17.473 -16.693 1.00 31.15 H new TER 313 TYR A 19