USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 7 THR OG1 : rot 180:sc= 0.0229 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 148:sc= -0.102 (180deg=-0.738) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -157:sc= -16.6! (180deg=-17.7!) USER MOD Single : A 23 ASN : amide:sc= -1.32! C(o=-1.3!,f=-9.4!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -15.664 3.999 -3.698 1.00 0.00 N ATOM 77 CA GLU A 6 -14.825 4.320 -4.835 1.00 0.00 C ATOM 78 C GLU A 6 -13.494 3.591 -4.721 1.00 0.00 C ATOM 79 O GLU A 6 -13.045 2.961 -5.676 1.00 0.00 O ATOM 80 CB GLU A 6 -14.611 5.830 -4.896 1.00 0.00 C ATOM 81 CG GLU A 6 -14.960 6.337 -6.292 1.00 0.00 C ATOM 82 CD GLU A 6 -13.917 7.329 -6.787 1.00 0.00 C ATOM 83 OE1 GLU A 6 -12.735 7.134 -6.429 1.00 0.00 O ATOM 84 OE2 GLU A 6 -14.320 8.262 -7.513 1.00 0.00 O ATOM 0 HA GLU A 6 -15.314 3.996 -5.754 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.233 6.327 -4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.575 6.071 -4.658 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -15.025 5.496 -6.983 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.941 6.812 -6.276 1.00 0.00 H new ATOM 91 N THR A 7 -12.862 3.676 -3.548 1.00 0.00 N ATOM 92 CA THR A 7 -11.590 3.023 -3.320 1.00 0.00 C ATOM 93 C THR A 7 -11.815 1.650 -2.701 1.00 0.00 C ATOM 94 O THR A 7 -12.041 0.675 -3.414 1.00 0.00 O ATOM 95 CB THR A 7 -10.729 3.892 -2.407 1.00 0.00 C ATOM 96 OG1 THR A 7 -11.360 5.139 -2.215 1.00 0.00 O ATOM 97 CG2 THR A 7 -9.362 4.107 -3.049 1.00 0.00 C ATOM 0 H THR A 7 -13.219 4.194 -2.745 1.00 0.00 H new ATOM 0 HA THR A 7 -11.072 2.890 -4.270 1.00 0.00 H new ATOM 0 HB THR A 7 -10.603 3.395 -1.445 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.809 5.697 -1.628 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.747 4.728 -2.397 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.875 3.144 -3.198 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.486 4.604 -4.011 1.00 0.00 H new ATOM 105 N PHE A 8 -11.753 1.577 -1.370 1.00 0.00 N ATOM 106 CA PHE A 8 -11.950 0.326 -0.665 1.00 0.00 C ATOM 107 C PHE A 8 -11.969 -0.829 -1.657 1.00 0.00 C ATOM 108 O PHE A 8 -11.097 -1.694 -1.622 1.00 0.00 O ATOM 109 CB PHE A 8 -13.257 0.387 0.120 1.00 0.00 C ATOM 110 CG PHE A 8 -13.527 1.738 0.738 1.00 0.00 C ATOM 111 CD1 PHE A 8 -13.501 2.890 -0.057 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.799 1.840 2.108 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.748 4.143 0.516 1.00 0.00 C ATOM 114 CE2 PHE A 8 -14.046 3.093 2.681 1.00 0.00 C ATOM 115 CZ PHE A 8 -14.021 4.244 1.885 1.00 0.00 C ATOM 0 H PHE A 8 -11.567 2.376 -0.764 1.00 0.00 H new ATOM 0 HA PHE A 8 -11.129 0.164 0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -14.082 0.129 -0.543 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -13.234 -0.366 0.908 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -13.290 2.812 -1.113 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.818 0.952 2.722 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.728 5.031 -0.098 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.256 3.172 3.737 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.212 5.210 2.327 1.00 0.00 H new ATOM 125 N SER A 9 -12.968 -0.840 -2.543 1.00 0.00 N ATOM 126 CA SER A 9 -13.093 -1.886 -3.538 1.00 0.00 C ATOM 127 C SER A 9 -11.712 -2.368 -3.957 1.00 0.00 C ATOM 128 O SER A 9 -11.383 -3.540 -3.788 1.00 0.00 O ATOM 129 CB SER A 9 -13.868 -1.352 -4.740 1.00 0.00 C ATOM 130 OG SER A 9 -14.184 -2.420 -5.606 1.00 0.00 O ATOM 0 H SER A 9 -13.700 -0.130 -2.584 1.00 0.00 H new ATOM 0 HA SER A 9 -13.637 -2.731 -3.117 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.780 -0.857 -4.408 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.274 -0.605 -5.267 1.00 0.00 H new ATOM 0 HG SER A 9 -14.683 -2.079 -6.377 1.00 0.00 H new ATOM 136 N ASP A 10 -10.901 -1.460 -4.506 1.00 0.00 N ATOM 137 CA ASP A 10 -9.562 -1.797 -4.945 1.00 0.00 C ATOM 138 C ASP A 10 -8.544 -1.265 -3.947 1.00 0.00 C ATOM 139 O ASP A 10 -7.394 -1.699 -3.941 1.00 0.00 O ATOM 140 CB ASP A 10 -9.320 -1.207 -6.332 1.00 0.00 C ATOM 141 CG ASP A 10 -9.164 0.305 -6.259 1.00 0.00 C ATOM 142 OD1 ASP A 10 -10.165 0.963 -5.903 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.045 0.775 -6.562 1.00 0.00 O ATOM 0 H ASP A 10 -11.158 -0.484 -4.654 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.454 -2.880 -5.001 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.424 -1.648 -6.768 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.152 -1.460 -6.989 1.00 0.00 H new ATOM 148 N LEU A 11 -8.969 -0.323 -3.102 1.00 0.00 N ATOM 149 CA LEU A 11 -8.094 0.261 -2.105 1.00 0.00 C ATOM 150 C LEU A 11 -7.745 -0.779 -1.050 1.00 0.00 C ATOM 151 O LEU A 11 -6.601 -1.218 -0.962 1.00 0.00 O ATOM 152 CB LEU A 11 -8.781 1.467 -1.470 1.00 0.00 C ATOM 153 CG LEU A 11 -7.727 2.481 -1.034 1.00 0.00 C ATOM 154 CD1 LEU A 11 -8.274 3.319 0.118 1.00 0.00 C ATOM 155 CD2 LEU A 11 -6.471 1.745 -0.577 1.00 0.00 C ATOM 0 H LEU A 11 -9.919 0.047 -3.095 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.170 0.593 -2.577 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.468 1.924 -2.182 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.374 1.151 -0.612 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.481 3.133 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.522 4.044 0.430 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.171 3.845 -0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.520 2.668 0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.718 2.469 -0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.716 1.093 0.261 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.080 1.146 -1.400 1.00 0.00 H new ATOM 167 N TRP A 12 -8.736 -1.172 -0.246 1.00 0.00 N ATOM 168 CA TRP A 12 -8.525 -2.158 0.795 1.00 0.00 C ATOM 169 C TRP A 12 -7.827 -3.381 0.217 1.00 0.00 C ATOM 170 O TRP A 12 -6.993 -3.994 0.880 1.00 0.00 O ATOM 171 CB TRP A 12 -9.869 -2.542 1.409 1.00 0.00 C ATOM 172 CG TRP A 12 -10.282 -3.961 1.182 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.370 -4.356 0.486 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.636 -5.188 1.640 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.441 -5.733 0.482 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.395 -6.298 1.181 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.486 -5.477 2.398 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.035 -7.620 1.456 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.116 -6.800 2.679 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.886 -7.871 2.212 1.00 0.00 C ATOM 0 H TRP A 12 -9.690 -0.817 -0.303 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.889 -1.738 1.575 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.827 -2.358 2.483 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.638 -1.885 1.003 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -12.076 -3.695 0.006 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.176 -6.268 0.019 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.878 -4.666 2.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.637 -8.438 1.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.228 -6.994 3.262 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.594 -8.887 2.434 1.00 0.00 H new ATOM 191 N LYS A 13 -8.170 -3.735 -1.024 1.00 0.00 N ATOM 192 CA LYS A 13 -7.575 -4.881 -1.682 1.00 0.00 C ATOM 193 C LYS A 13 -6.147 -4.556 -2.098 1.00 0.00 C ATOM 194 O LYS A 13 -5.296 -5.440 -2.148 1.00 0.00 O ATOM 195 CB LYS A 13 -8.417 -5.263 -2.896 1.00 0.00 C ATOM 196 CG LYS A 13 -8.327 -6.769 -3.124 1.00 0.00 C ATOM 197 CD LYS A 13 -7.353 -7.054 -4.263 1.00 0.00 C ATOM 198 CE LYS A 13 -8.090 -7.759 -5.398 1.00 0.00 C ATOM 199 NZ LYS A 13 -7.157 -8.530 -6.235 1.00 0.00 N ATOM 0 H LYS A 13 -8.859 -3.237 -1.587 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.548 -5.725 -0.993 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.455 -4.970 -2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.065 -4.729 -3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.993 -7.266 -2.213 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.311 -7.171 -3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.915 -6.123 -4.623 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.532 -7.676 -3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.849 -8.424 -4.986 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.610 -7.023 -6.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.683 -9.000 -6.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.448 -7.889 -6.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.679 -9.247 -5.652 1.00 0.00 H new ATOM 213 N LEU A 14 -5.887 -3.280 -2.396 1.00 0.00 N ATOM 214 CA LEU A 14 -4.566 -2.845 -2.805 1.00 0.00 C ATOM 215 C LEU A 14 -3.544 -3.231 -1.746 1.00 0.00 C ATOM 216 O LEU A 14 -2.498 -3.792 -2.065 1.00 0.00 O ATOM 217 CB LEU A 14 -4.574 -1.335 -3.023 1.00 0.00 C ATOM 218 CG LEU A 14 -4.147 -1.025 -4.455 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.623 -1.004 -4.538 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.693 -2.099 -5.392 1.00 0.00 C ATOM 0 H LEU A 14 -6.582 -2.535 -2.359 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.292 -3.333 -3.740 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.570 -0.935 -2.835 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.898 -0.852 -2.318 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.540 -0.052 -4.749 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.317 -0.783 -5.561 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.233 -0.237 -3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.229 -1.977 -4.244 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.388 -1.878 -6.415 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.300 -3.072 -5.098 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.781 -2.115 -5.333 1.00 0.00 H new ATOM 232 N LEU A 15 -3.849 -2.929 -0.481 1.00 0.00 N ATOM 233 CA LEU A 15 -2.958 -3.245 0.617 1.00 0.00 C ATOM 234 C LEU A 15 -2.812 -4.755 0.745 1.00 0.00 C ATOM 235 O LEU A 15 -1.933 -5.237 1.457 1.00 0.00 O ATOM 236 CB LEU A 15 -3.508 -2.644 1.907 1.00 0.00 C ATOM 237 CG LEU A 15 -3.588 -1.127 1.767 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.744 -0.496 3.148 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.311 -0.609 1.112 1.00 0.00 C ATOM 0 H LEU A 15 -4.712 -2.464 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.973 -2.820 0.425 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.496 -3.053 2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.866 -2.909 2.747 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.446 -0.864 1.149 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.801 0.588 3.048 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.656 -0.866 3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.886 -0.759 3.767 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.367 0.475 1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.453 -0.872 1.730 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.199 -1.059 0.126 1.00 0.00 H new ATOM 251 N LYS A 16 -3.675 -5.501 0.053 1.00 0.00 N ATOM 252 CA LYS A 16 -3.637 -6.949 0.094 1.00 0.00 C ATOM 253 C LYS A 16 -2.486 -7.461 -0.762 1.00 0.00 C ATOM 254 O LYS A 16 -2.414 -8.650 -1.062 1.00 0.00 O ATOM 255 CB LYS A 16 -4.968 -7.507 -0.402 1.00 0.00 C ATOM 256 CG LYS A 16 -5.403 -8.659 0.499 1.00 0.00 C ATOM 257 CD LYS A 16 -6.001 -9.775 -0.353 1.00 0.00 C ATOM 258 CE LYS A 16 -7.306 -10.253 0.276 1.00 0.00 C ATOM 259 NZ LYS A 16 -7.140 -11.579 0.892 1.00 0.00 N ATOM 0 H LYS A 16 -4.409 -5.117 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.477 -7.282 1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.726 -6.724 -0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.869 -7.853 -1.431 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.550 -9.035 1.063 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.136 -8.309 1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.184 -9.416 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.298 -10.604 -0.431 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.635 -9.537 1.029 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.086 -10.296 -0.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.042 -11.882 1.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.849 -12.265 0.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.412 -11.529 1.633 1.00 0.00 H new ATOM 273 N LYS A 17 -1.585 -6.558 -1.154 1.00 0.00 N ATOM 274 CA LYS A 17 -0.445 -6.922 -1.971 1.00 0.00 C ATOM 275 C LYS A 17 0.585 -5.802 -1.954 1.00 0.00 C ATOM 276 O LYS A 17 1.786 -6.059 -1.961 1.00 0.00 O ATOM 277 CB LYS A 17 -0.912 -7.205 -3.396 1.00 0.00 C ATOM 278 CG LYS A 17 0.098 -6.631 -4.385 1.00 0.00 C ATOM 279 CD LYS A 17 0.074 -5.107 -4.310 1.00 0.00 C ATOM 280 CE LYS A 17 -0.041 -4.530 -5.718 1.00 0.00 C ATOM 281 NZ LYS A 17 -1.301 -4.943 -6.356 1.00 0.00 N ATOM 0 H LYS A 17 -1.631 -5.568 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 17 0.021 -7.821 -1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.017 -8.279 -3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.894 -6.762 -3.563 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.097 -7.001 -4.157 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.140 -6.960 -5.397 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.766 -4.775 -3.700 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.981 -4.742 -3.829 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.009 -3.442 -5.674 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.803 -4.864 -6.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.627 -4.193 -6.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.146 -5.818 -6.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.022 -5.111 -5.625 1.00 0.00 H new ATOM 295 N TRP A 18 0.112 -4.553 -1.932 1.00 0.00 N ATOM 296 CA TRP A 18 0.995 -3.405 -1.912 1.00 0.00 C ATOM 297 C TRP A 18 1.629 -3.262 -0.536 1.00 0.00 C ATOM 298 O TRP A 18 2.826 -3.008 -0.424 1.00 0.00 O ATOM 299 CB TRP A 18 0.205 -2.151 -2.276 1.00 0.00 C ATOM 300 CG TRP A 18 0.974 -1.123 -3.042 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.732 -0.759 -4.321 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.110 -0.315 -2.607 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.633 0.211 -4.703 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.508 0.523 -3.683 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.844 -0.205 -1.413 1.00 0.00 C ATOM 306 CZ2 TRP A 18 3.574 1.421 -3.581 1.00 0.00 C ATOM 307 CZ3 TRP A 18 3.916 0.692 -1.300 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.283 1.505 -2.380 1.00 0.00 C ATOM 0 H TRP A 18 -0.881 -4.320 -1.928 1.00 0.00 H new ATOM 0 HA TRP A 18 1.792 -3.543 -2.643 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.665 -2.445 -2.863 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.169 -1.696 -1.359 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.048 -1.166 -4.947 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.651 0.645 -5.626 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.578 -0.822 -0.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.847 2.043 -4.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.464 0.757 -0.371 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.110 2.193 -2.285 1.00 0.00 H new ATOM 319 N LYS A 19 0.822 -3.427 0.515 1.00 0.00 N ATOM 320 CA LYS A 19 1.308 -3.316 1.875 1.00 0.00 C ATOM 321 C LYS A 19 2.712 -3.894 1.973 1.00 0.00 C ATOM 322 O LYS A 19 3.589 -3.299 2.595 1.00 0.00 O ATOM 323 CB LYS A 19 0.355 -4.049 2.816 1.00 0.00 C ATOM 324 CG LYS A 19 0.829 -3.874 4.256 1.00 0.00 C ATOM 325 CD LYS A 19 1.570 -5.131 4.704 1.00 0.00 C ATOM 326 CE LYS A 19 1.052 -5.566 6.072 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.239 -6.261 5.950 1.00 0.00 N ATOM 0 H LYS A 19 -0.173 -3.638 0.440 1.00 0.00 H new ATOM 0 HA LYS A 19 1.349 -2.266 2.164 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.656 -3.658 2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.317 -5.108 2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.484 -3.006 4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.023 -3.688 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.425 -5.930 3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.641 -4.936 4.754 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.779 -6.223 6.548 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.940 -4.694 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.570 -6.547 6.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.937 -5.623 5.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.124 -7.105 5.353 1.00 0.00 H new ATOM 341 N MET A 20 2.925 -5.058 1.355 1.00 0.00 N ATOM 342 CA MET A 20 4.219 -5.708 1.378 1.00 0.00 C ATOM 343 C MET A 20 5.325 -4.663 1.334 1.00 0.00 C ATOM 344 O MET A 20 6.296 -4.751 2.082 1.00 0.00 O ATOM 345 CB MET A 20 4.330 -6.661 0.191 1.00 0.00 C ATOM 346 CG MET A 20 5.689 -6.482 -0.480 1.00 0.00 C ATOM 347 SD MET A 20 5.596 -6.191 -2.264 1.00 0.00 S ATOM 348 CE MET A 20 4.455 -4.787 -2.269 1.00 0.00 C ATOM 0 H MET A 20 2.209 -5.564 0.833 1.00 0.00 H new ATOM 0 HA MET A 20 4.325 -6.280 2.300 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.211 -7.691 0.526 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.531 -6.464 -0.524 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.206 -5.644 -0.012 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.293 -7.371 -0.298 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.962 -4.722 -3.239 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.706 -4.924 -1.489 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.009 -3.867 -2.082 1.00 0.00 H new ATOM 358 N ARG A 21 5.174 -3.671 0.454 1.00 0.00 N ATOM 359 CA ARG A 21 6.158 -2.615 0.316 1.00 0.00 C ATOM 360 C ARG A 21 5.778 -1.438 1.203 1.00 0.00 C ATOM 361 O ARG A 21 6.626 -0.883 1.898 1.00 0.00 O ATOM 362 CB ARG A 21 6.240 -2.186 -1.146 1.00 0.00 C ATOM 363 CG ARG A 21 7.058 -3.208 -1.931 1.00 0.00 C ATOM 364 CD ARG A 21 6.643 -3.173 -3.399 1.00 0.00 C ATOM 365 NE ARG A 21 6.780 -4.492 -4.016 1.00 0.00 N ATOM 366 CZ ARG A 21 6.127 -4.842 -5.132 1.00 0.00 C ATOM 367 NH1 ARG A 21 5.309 -3.967 -5.733 1.00 0.00 N ATOM 368 NH2 ARG A 21 6.292 -6.068 -5.649 1.00 0.00 N ATOM 0 H ARG A 21 4.374 -3.584 -0.172 1.00 0.00 H new ATOM 0 HA ARG A 21 7.136 -2.980 0.629 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.239 -2.104 -1.569 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.700 -1.201 -1.222 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.121 -2.988 -1.837 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.902 -4.206 -1.522 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.610 -2.836 -3.480 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.257 -2.451 -3.937 1.00 0.00 H new ATOM 0 HE ARG A 21 7.399 -5.174 -3.578 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.183 -3.034 -5.341 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.812 -4.234 -6.583 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.915 -6.734 -5.193 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.795 -6.334 -6.499 1.00 0.00 H new ATOM 382 N ARG A 22 4.499 -1.057 1.177 1.00 0.00 N ATOM 383 CA ARG A 22 4.014 0.050 1.975 1.00 0.00 C ATOM 384 C ARG A 22 4.150 -0.282 3.455 1.00 0.00 C ATOM 385 O ARG A 22 3.545 0.375 4.299 1.00 0.00 O ATOM 386 CB ARG A 22 2.558 0.335 1.618 1.00 0.00 C ATOM 387 CG ARG A 22 2.077 1.563 2.385 1.00 0.00 C ATOM 388 CD ARG A 22 0.822 1.208 3.178 1.00 0.00 C ATOM 389 NE ARG A 22 1.075 0.091 4.088 1.00 0.00 N ATOM 390 CZ ARG A 22 0.341 -0.130 5.188 1.00 0.00 C ATOM 391 NH1 ARG A 22 -0.674 0.691 5.492 1.00 0.00 N ATOM 392 NH2 ARG A 22 0.623 -1.170 5.984 1.00 0.00 N ATOM 0 H ARG A 22 3.784 -1.507 0.606 1.00 0.00 H new ATOM 0 HA ARG A 22 4.607 0.940 1.766 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.462 0.502 0.545 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.937 -0.527 1.863 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.859 1.914 3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.864 2.377 1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.489 2.076 3.746 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.016 0.948 2.492 1.00 0.00 H new ATOM 0 HE ARG A 22 1.842 -0.547 3.877 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.888 1.484 4.887 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.233 0.523 6.329 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.396 -1.794 5.753 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.064 -1.338 6.821 1.00 0.00 H new ATOM 406 N ASN A 23 4.949 -1.305 3.768 1.00 0.00 N ATOM 407 CA ASN A 23 5.159 -1.716 5.141 1.00 0.00 C ATOM 408 C ASN A 23 6.592 -2.195 5.326 1.00 0.00 C ATOM 409 O ASN A 23 6.913 -2.830 6.328 1.00 0.00 O ATOM 410 CB ASN A 23 4.169 -2.822 5.497 1.00 0.00 C ATOM 411 CG ASN A 23 3.492 -2.536 6.829 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.281 -2.704 6.960 1.00 0.00 O ATOM 413 ND2 ASN A 23 4.276 -2.105 7.820 1.00 0.00 N ATOM 0 H ASN A 23 5.459 -1.860 3.080 1.00 0.00 H new ATOM 0 HA ASN A 23 4.993 -0.869 5.806 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.417 -2.908 4.713 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.689 -3.779 5.547 1.00 0.00 H new ATOM 0 HD21 ASN A 23 3.875 -1.900 8.735 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.276 -1.981 7.662 1.00 0.00 H new ATOM 420 N GLN A 24 7.455 -1.889 4.354 1.00 0.00 N ATOM 421 CA GLN A 24 8.846 -2.290 4.414 1.00 0.00 C ATOM 422 C GLN A 24 9.634 -1.585 3.318 1.00 0.00 C ATOM 423 O GLN A 24 10.015 -0.427 3.471 1.00 0.00 O ATOM 424 CB GLN A 24 8.944 -3.805 4.261 1.00 0.00 C ATOM 425 CG GLN A 24 8.614 -4.473 5.593 1.00 0.00 C ATOM 426 CD GLN A 24 9.459 -5.722 5.798 1.00 0.00 C ATOM 427 OE1 GLN A 24 10.249 -5.792 6.736 1.00 0.00 O ATOM 428 NE2 GLN A 24 9.291 -6.710 4.915 1.00 0.00 N ATOM 0 H GLN A 24 7.205 -1.363 3.517 1.00 0.00 H new ATOM 0 HA GLN A 24 9.269 -2.007 5.378 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.255 -4.149 3.489 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.948 -4.085 3.940 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.790 -3.772 6.409 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.557 -4.736 5.620 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.622 -6.604 4.152 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.832 -7.570 5.003 1.00 0.00 H new ATOM 437 N PHE A 25 9.878 -2.288 2.209 1.00 0.00 N ATOM 438 CA PHE A 25 10.617 -1.725 1.097 1.00 0.00 C ATOM 439 C PHE A 25 10.299 -0.243 0.962 1.00 0.00 C ATOM 440 O PHE A 25 11.183 0.559 0.669 1.00 0.00 O ATOM 441 CB PHE A 25 10.256 -2.475 -0.182 1.00 0.00 C ATOM 442 CG PHE A 25 10.569 -1.703 -1.442 1.00 0.00 C ATOM 443 CD1 PHE A 25 9.910 -0.495 -1.704 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.515 -2.195 -2.349 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.198 0.220 -2.872 1.00 0.00 C ATOM 446 CE2 PHE A 25 11.803 -1.480 -3.517 1.00 0.00 C ATOM 447 CZ PHE A 25 11.145 -0.273 -3.779 1.00 0.00 C ATOM 0 H PHE A 25 9.570 -3.250 2.066 1.00 0.00 H new ATOM 0 HA PHE A 25 11.687 -1.830 1.276 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.795 -3.422 -0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.192 -2.713 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.180 -0.115 -1.005 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.023 -3.127 -2.147 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.690 1.152 -3.074 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.533 -1.860 -4.216 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.367 0.278 -4.681 1.00 0.00 H new ATOM 457 N TRP A 26 9.033 0.121 1.177 1.00 0.00 N ATOM 458 CA TRP A 26 8.611 1.504 1.079 1.00 0.00 C ATOM 459 C TRP A 26 9.541 2.388 1.898 1.00 0.00 C ATOM 460 O TRP A 26 9.939 3.460 1.446 1.00 0.00 O ATOM 461 CB TRP A 26 7.172 1.631 1.571 1.00 0.00 C ATOM 462 CG TRP A 26 7.021 1.751 3.053 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.651 0.751 3.883 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.227 2.919 3.904 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.615 1.217 5.180 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.962 2.551 5.251 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.611 4.253 3.676 1.00 0.00 C ATOM 468 CZ2 TRP A 26 7.071 3.454 6.312 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.724 5.167 4.734 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.455 4.772 6.050 1.00 0.00 C ATOM 0 H TRP A 26 8.287 -0.531 1.420 1.00 0.00 H new ATOM 0 HA TRP A 26 8.657 1.829 0.040 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.719 2.505 1.103 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.610 0.761 1.233 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.419 -0.259 3.577 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.363 0.647 5.987 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.823 4.579 2.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.861 3.137 7.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.021 6.185 4.532 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.544 5.482 6.859 1.00 0.00 H new ATOM 481 N VAL A 27 9.886 1.936 3.105 1.00 0.00 N ATOM 482 CA VAL A 27 10.766 2.685 3.980 1.00 0.00 C ATOM 483 C VAL A 27 11.893 3.306 3.167 1.00 0.00 C ATOM 484 O VAL A 27 12.218 4.478 3.347 1.00 0.00 O ATOM 485 CB VAL A 27 11.322 1.758 5.056 1.00 0.00 C ATOM 486 CG1 VAL A 27 10.180 0.967 5.687 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.323 0.793 4.428 1.00 0.00 C ATOM 0 H VAL A 27 9.563 1.050 3.493 1.00 0.00 H new ATOM 0 HA VAL A 27 10.209 3.487 4.464 1.00 0.00 H new ATOM 0 HB VAL A 27 11.820 2.350 5.823 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.578 0.305 6.456 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.465 1.656 6.136 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.681 0.374 4.920 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.721 0.130 5.197 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.825 0.201 3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.139 1.358 3.978 1.00 0.00 H new ATOM 497 N LYS A 28 12.489 2.518 2.270 1.00 0.00 N ATOM 498 CA LYS A 28 13.574 2.995 1.437 1.00 0.00 C ATOM 499 C LYS A 28 13.079 4.115 0.532 1.00 0.00 C ATOM 500 O LYS A 28 13.799 5.079 0.283 1.00 0.00 O ATOM 501 CB LYS A 28 14.127 1.837 0.610 1.00 0.00 C ATOM 502 CG LYS A 28 15.013 0.961 1.491 1.00 0.00 C ATOM 503 CD LYS A 28 16.344 1.666 1.735 1.00 0.00 C ATOM 504 CE LYS A 28 17.341 0.678 2.335 1.00 0.00 C ATOM 505 NZ LYS A 28 18.703 1.234 2.330 1.00 0.00 N ATOM 0 H LYS A 28 12.231 1.545 2.108 1.00 0.00 H new ATOM 0 HA LYS A 28 14.372 3.390 2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.308 1.247 0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.700 2.220 -0.234 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.516 0.761 2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.182 -0.003 1.011 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.732 2.067 0.799 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.202 2.511 2.409 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.048 0.435 3.356 1.00 0.00 H new ATOM 0 HE3 LYS A 28 17.322 -0.253 1.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 19.362 0.543 2.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.989 1.443 1.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.723 2.109 2.891 1.00 0.00 H new ATOM 519 N VAL A 29 11.845 3.984 0.040 1.00 0.00 N ATOM 520 CA VAL A 29 11.260 4.982 -0.832 1.00 0.00 C ATOM 521 C VAL A 29 11.502 6.371 -0.261 1.00 0.00 C ATOM 522 O VAL A 29 11.370 7.367 -0.969 1.00 0.00 O ATOM 523 CB VAL A 29 9.765 4.712 -0.983 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.129 5.819 -1.817 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.559 3.369 -1.678 1.00 0.00 C ATOM 0 H VAL A 29 11.236 3.190 0.237 1.00 0.00 H new ATOM 0 HA VAL A 29 11.726 4.929 -1.816 1.00 0.00 H new ATOM 0 HB VAL A 29 9.299 4.687 0.002 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.062 5.626 -1.925 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.276 6.778 -1.321 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.594 5.845 -2.802 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.492 3.175 -1.786 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.025 3.394 -2.663 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.013 2.577 -1.082 1.00 0.00 H new ATOM 535 N GLN A 30 11.859 6.436 1.024 1.00 0.00 N ATOM 536 CA GLN A 30 12.117 7.702 1.682 1.00 0.00 C ATOM 537 C GLN A 30 13.611 7.990 1.680 1.00 0.00 C ATOM 538 O GLN A 30 14.027 9.123 1.448 1.00 0.00 O ATOM 539 CB GLN A 30 11.578 7.650 3.109 1.00 0.00 C ATOM 540 CG GLN A 30 12.716 7.327 4.072 1.00 0.00 C ATOM 541 CD GLN A 30 12.183 7.064 5.473 1.00 0.00 C ATOM 542 OE1 GLN A 30 11.026 7.359 5.765 1.00 0.00 O ATOM 543 NE2 GLN A 30 13.031 6.507 6.341 1.00 0.00 N ATOM 0 H GLN A 30 11.974 5.619 1.624 1.00 0.00 H new ATOM 0 HA GLN A 30 11.613 8.505 1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.125 8.606 3.373 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.796 6.894 3.186 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.262 6.453 3.716 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.423 8.156 4.097 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.982 6.280 6.051 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.728 6.308 7.294 1.00 0.00 H new