USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -144:sc= -0.255 (180deg=-1.5!) USER MOD Single : A 15 SER OG : rot -41:sc= 1.13 USER MOD Single : A 16 HIS : no HE2:sc= -0.78! C(o=-0.78!,f=-7.5!) USER MOD Single : A 21 GLN : amide:sc= -6.08! C(o=-6.1!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ -144:sc= -7.51! (180deg=-12.1!) USER MOD Single : A 28 LYS NZ :NH3+ 138:sc= -0.0942 (180deg=-0.764) USER MOD Single : A 29 HIS : no HE2:sc= -5.09! C(o=-5.1!,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 2 24.590 -2.543 8.127 1.00 0.00 N ATOM 19 CA GLU A 2 24.601 -3.115 9.480 1.00 0.00 C ATOM 20 C GLU A 2 25.841 -3.979 9.686 1.00 0.00 C ATOM 21 O GLU A 2 26.449 -4.442 8.721 1.00 0.00 O ATOM 22 CB GLU A 2 23.353 -3.962 9.770 1.00 0.00 C ATOM 23 CG GLU A 2 22.096 -3.097 9.729 1.00 0.00 C ATOM 24 CD GLU A 2 21.922 -2.491 8.353 1.00 0.00 C ATOM 25 OE1 GLU A 2 21.826 -3.253 7.405 1.00 0.00 O ATOM 26 OE2 GLU A 2 21.893 -1.274 8.266 1.00 0.00 O ATOM 0 HA GLU A 2 24.609 -2.272 10.171 1.00 0.00 H new ATOM 0 HB2 GLU A 2 23.273 -4.765 9.037 1.00 0.00 H new ATOM 0 HB3 GLU A 2 23.446 -4.433 10.749 1.00 0.00 H new ATOM 0 HG2 GLU A 2 21.223 -3.699 9.982 1.00 0.00 H new ATOM 0 HG3 GLU A 2 22.165 -2.306 10.476 1.00 0.00 H new ATOM 33 N ILE A 3 26.454 -0.207 6.166 1.00 0.00 N ATOM 34 CA ILE A 3 25.664 -1.440 6.220 1.00 0.00 C ATOM 35 C ILE A 3 25.714 -2.017 7.630 1.00 0.00 C ATOM 36 O ILE A 3 26.765 -1.988 8.270 1.00 0.00 O ATOM 37 CB ILE A 3 26.208 -2.482 5.222 1.00 0.00 C ATOM 38 CG1 ILE A 3 27.666 -2.845 5.553 1.00 0.00 C ATOM 39 CG2 ILE A 3 26.149 -1.924 3.800 1.00 0.00 C ATOM 40 CD1 ILE A 3 28.160 -3.911 4.571 1.00 0.00 C ATOM 0 HA ILE A 3 24.634 -1.203 5.952 1.00 0.00 H new ATOM 0 HB ILE A 3 25.590 -3.377 5.297 1.00 0.00 H new ATOM 0 HG12 ILE A 3 28.296 -1.958 5.491 1.00 0.00 H new ATOM 0 HG13 ILE A 3 27.737 -3.216 6.576 1.00 0.00 H new ATOM 0 HG21 ILE A 3 26.535 -2.666 3.102 1.00 0.00 H new ATOM 0 HG22 ILE A 3 25.116 -1.688 3.544 1.00 0.00 H new ATOM 0 HG23 ILE A 3 26.754 -1.019 3.739 1.00 0.00 H new ATOM 0 HD11 ILE A 3 29.193 -4.170 4.804 1.00 0.00 H new ATOM 0 HD12 ILE A 3 27.536 -4.800 4.655 1.00 0.00 H new ATOM 0 HD13 ILE A 3 28.104 -3.523 3.554 1.00 0.00 H new ATOM 52 N ARG A 4 26.595 3.025 4.440 1.00 0.00 N ATOM 53 CA ARG A 4 27.054 2.017 5.387 1.00 0.00 C ATOM 54 C ARG A 4 26.147 0.786 5.336 1.00 0.00 C ATOM 55 O ARG A 4 25.189 0.741 4.564 1.00 0.00 O ATOM 56 CB ARG A 4 27.075 2.606 6.801 1.00 0.00 C ATOM 57 CG ARG A 4 25.663 3.079 7.180 1.00 0.00 C ATOM 58 CD ARG A 4 25.568 3.636 8.623 1.00 0.00 C ATOM 59 NE ARG A 4 26.451 4.782 8.880 1.00 0.00 N ATOM 60 CZ ARG A 4 27.776 4.663 8.956 1.00 0.00 C ATOM 61 NH1 ARG A 4 28.521 5.733 9.016 1.00 0.00 N ATOM 62 NH2 ARG A 4 28.328 3.483 9.044 1.00 0.00 N ATOM 0 HA ARG A 4 28.064 1.710 5.116 1.00 0.00 H new ATOM 0 HB2 ARG A 4 27.423 1.858 7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 4 27.775 3.440 6.849 1.00 0.00 H new ATOM 0 HG2 ARG A 4 25.346 3.851 6.479 1.00 0.00 H new ATOM 0 HG3 ARG A 4 24.968 2.246 7.073 1.00 0.00 H new ATOM 0 HD2 ARG A 4 24.538 3.933 8.820 1.00 0.00 H new ATOM 0 HD3 ARG A 4 25.810 2.839 9.326 1.00 0.00 H new ATOM 0 HE ARG A 4 26.034 5.704 9.005 1.00 0.00 H new ATOM 0 HH11 ARG A 4 28.089 6.657 9.005 1.00 0.00 H new ATOM 0 HH12 ARG A 4 29.536 5.645 9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 4 27.744 2.646 9.055 1.00 0.00 H new ATOM 0 HH22 ARG A 4 29.343 3.398 9.102 1.00 0.00 H new ATOM 76 N VAL A 5 27.569 6.180 2.866 1.00 0.00 N ATOM 77 CA VAL A 5 26.771 4.969 3.010 1.00 0.00 C ATOM 78 C VAL A 5 27.396 3.994 4.005 1.00 0.00 C ATOM 79 O VAL A 5 28.569 4.116 4.362 1.00 0.00 O ATOM 80 CB VAL A 5 26.643 4.281 1.652 1.00 0.00 C ATOM 81 CG1 VAL A 5 28.042 3.910 1.143 1.00 0.00 C ATOM 82 CG2 VAL A 5 25.786 3.013 1.795 1.00 0.00 C ATOM 0 HA VAL A 5 25.790 5.259 3.387 1.00 0.00 H new ATOM 0 HB VAL A 5 26.164 4.955 0.941 1.00 0.00 H new ATOM 0 HG11 VAL A 5 27.958 3.418 0.174 1.00 0.00 H new ATOM 0 HG12 VAL A 5 28.643 4.813 1.041 1.00 0.00 H new ATOM 0 HG13 VAL A 5 28.520 3.234 1.852 1.00 0.00 H new ATOM 0 HG21 VAL A 5 25.696 2.524 0.825 1.00 0.00 H new ATOM 0 HG22 VAL A 5 26.259 2.332 2.503 1.00 0.00 H new ATOM 0 HG23 VAL A 5 24.795 3.283 2.159 1.00 0.00 H new ATOM 112 N GLY A 7 26.658 8.669 4.570 1.00 0.00 N ATOM 113 CA GLY A 7 25.891 8.460 5.798 1.00 0.00 C ATOM 114 C GLY A 7 24.533 7.818 5.543 1.00 0.00 C ATOM 115 O GLY A 7 23.668 7.813 6.420 1.00 0.00 O ATOM 0 HA2 GLY A 7 26.465 7.829 6.476 1.00 0.00 H new ATOM 0 HA3 GLY A 7 25.747 9.417 6.299 1.00 0.00 H new ATOM 119 N VAL A 8 24.347 7.274 4.355 1.00 0.00 N ATOM 120 CA VAL A 8 23.078 6.627 4.016 1.00 0.00 C ATOM 121 C VAL A 8 23.049 5.210 4.586 1.00 0.00 C ATOM 122 O VAL A 8 23.860 4.365 4.213 1.00 0.00 O ATOM 123 CB VAL A 8 22.910 6.572 2.495 1.00 0.00 C ATOM 124 CG1 VAL A 8 21.588 5.883 2.152 1.00 0.00 C ATOM 125 CG2 VAL A 8 22.904 7.996 1.930 1.00 0.00 C ATOM 0 H VAL A 8 25.045 7.263 3.611 1.00 0.00 H new ATOM 0 HA VAL A 8 22.260 7.205 4.447 1.00 0.00 H new ATOM 0 HB VAL A 8 23.736 6.011 2.059 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.468 5.844 1.069 1.00 0.00 H new ATOM 0 HG12 VAL A 8 21.591 4.870 2.554 1.00 0.00 H new ATOM 0 HG13 VAL A 8 20.761 6.444 2.588 1.00 0.00 H new ATOM 0 HG21 VAL A 8 22.784 7.957 0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 8 22.078 8.557 2.367 1.00 0.00 H new ATOM 0 HG23 VAL A 8 23.846 8.488 2.174 1.00 0.00 H new ATOM 135 N THR A 9 22.119 4.947 5.500 1.00 0.00 N ATOM 136 CA THR A 9 22.036 3.621 6.104 1.00 0.00 C ATOM 137 C THR A 9 21.365 2.642 5.150 1.00 0.00 C ATOM 138 O THR A 9 20.481 3.012 4.380 1.00 0.00 O ATOM 139 CB THR A 9 21.241 3.665 7.408 1.00 0.00 C ATOM 140 OG1 THR A 9 21.247 2.374 8.002 1.00 0.00 O ATOM 141 CG2 THR A 9 19.802 4.051 7.099 1.00 0.00 C ATOM 0 H THR A 9 21.427 5.618 5.833 1.00 0.00 H new ATOM 0 HA THR A 9 23.053 3.290 6.314 1.00 0.00 H new ATOM 0 HB THR A 9 21.689 4.391 8.086 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.740 2.397 8.840 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.228 4.085 8.025 1.00 0.00 H new ATOM 0 HG22 THR A 9 19.782 5.032 6.624 1.00 0.00 H new ATOM 0 HG23 THR A 9 19.364 3.313 6.427 1.00 0.00 H new ATOM 149 N ILE A 10 21.787 1.390 5.231 1.00 0.00 N ATOM 150 CA ILE A 10 21.237 0.318 4.397 1.00 0.00 C ATOM 151 C ILE A 10 20.839 -0.871 5.264 1.00 0.00 C ATOM 152 O ILE A 10 21.684 -1.450 5.964 1.00 0.00 O ATOM 153 CB ILE A 10 22.285 -0.141 3.382 1.00 0.00 C ATOM 154 CG1 ILE A 10 22.717 1.035 2.484 1.00 0.00 C ATOM 155 CG2 ILE A 10 21.720 -1.279 2.526 1.00 0.00 C ATOM 156 CD1 ILE A 10 21.526 1.616 1.697 1.00 0.00 C ATOM 0 H ILE A 10 22.518 1.083 5.873 1.00 0.00 H new ATOM 0 HA ILE A 10 20.359 0.701 3.876 1.00 0.00 H new ATOM 0 HB ILE A 10 23.160 -0.503 3.922 1.00 0.00 H new ATOM 0 HG12 ILE A 10 23.164 1.817 3.098 1.00 0.00 H new ATOM 0 HG13 ILE A 10 23.485 0.698 1.787 1.00 0.00 H new ATOM 0 HG21 ILE A 10 22.472 -1.600 1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 10 21.450 -2.118 3.168 1.00 0.00 H new ATOM 0 HG23 ILE A 10 20.835 -0.930 1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 10 21.869 2.443 1.075 1.00 0.00 H new ATOM 0 HD12 ILE A 10 21.095 0.840 1.064 1.00 0.00 H new ATOM 0 HD13 ILE A 10 20.770 1.976 2.395 1.00 0.00 H new ATOM 168 N ARG A 11 19.555 -1.236 5.202 1.00 0.00 N ATOM 169 CA ARG A 11 19.040 -2.353 5.967 1.00 0.00 C ATOM 170 C ARG A 11 17.783 -2.917 5.311 1.00 0.00 C ATOM 171 O ARG A 11 16.890 -3.422 5.991 1.00 0.00 O ATOM 172 CB ARG A 11 18.713 -1.931 7.406 1.00 0.00 C ATOM 173 CG ARG A 11 17.544 -0.918 7.505 1.00 0.00 C ATOM 174 CD ARG A 11 17.829 0.395 6.757 1.00 0.00 C ATOM 175 NE ARG A 11 16.724 1.336 6.946 1.00 0.00 N ATOM 176 CZ ARG A 11 16.422 1.833 8.146 1.00 0.00 C ATOM 177 NH1 ARG A 11 15.390 2.621 8.279 1.00 0.00 N ATOM 178 NH2 ARG A 11 17.164 1.556 9.182 1.00 0.00 N ATOM 0 H ARG A 11 18.858 -0.766 4.624 1.00 0.00 H new ATOM 0 HA ARG A 11 19.813 -3.121 5.990 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.464 -2.818 7.988 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.602 -1.492 7.858 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.640 -1.373 7.100 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.348 -0.698 8.554 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.757 0.835 7.121 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.967 0.194 5.695 1.00 0.00 H new ATOM 0 HE ARG A 11 16.170 1.619 6.138 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.818 2.854 7.467 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.155 3.004 9.195 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.982 0.955 9.078 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.927 1.940 10.097 1.00 0.00 H new ATOM 192 N MET A 12 17.723 -2.828 3.986 1.00 0.00 N ATOM 193 CA MET A 12 16.568 -3.328 3.229 1.00 0.00 C ATOM 194 C MET A 12 16.984 -4.441 2.274 1.00 0.00 C ATOM 195 O MET A 12 17.944 -4.292 1.517 1.00 0.00 O ATOM 196 CB MET A 12 15.947 -2.182 2.427 1.00 0.00 C ATOM 197 CG MET A 12 15.498 -1.075 3.383 1.00 0.00 C ATOM 198 SD MET A 12 14.735 0.274 2.444 1.00 0.00 S ATOM 199 CE MET A 12 16.191 0.742 1.476 1.00 0.00 C ATOM 0 H MET A 12 18.457 -2.416 3.410 1.00 0.00 H new ATOM 0 HA MET A 12 15.841 -3.728 3.936 1.00 0.00 H new ATOM 0 HB2 MET A 12 16.671 -1.789 1.713 1.00 0.00 H new ATOM 0 HB3 MET A 12 15.097 -2.546 1.851 1.00 0.00 H new ATOM 0 HG2 MET A 12 14.788 -1.473 4.107 1.00 0.00 H new ATOM 0 HG3 MET A 12 16.352 -0.700 3.947 1.00 0.00 H new ATOM 0 HE1 MET A 12 16.203 1.823 1.337 1.00 0.00 H new ATOM 0 HE2 MET A 12 17.093 0.434 2.004 1.00 0.00 H new ATOM 0 HE3 MET A 12 16.154 0.251 0.503 1.00 0.00 H new ATOM 209 N ARG A 13 16.248 -5.551 2.307 1.00 0.00 N ATOM 210 CA ARG A 13 16.542 -6.687 1.432 1.00 0.00 C ATOM 211 C ARG A 13 18.034 -6.908 1.275 1.00 0.00 C ATOM 212 O ARG A 13 18.842 -6.391 2.046 1.00 0.00 O ATOM 213 CB ARG A 13 15.918 -6.465 0.052 1.00 0.00 C ATOM 214 CG ARG A 13 14.409 -6.405 0.199 1.00 0.00 C ATOM 215 CD ARG A 13 13.764 -6.175 -1.171 1.00 0.00 C ATOM 216 NE ARG A 13 14.093 -7.267 -2.085 1.00 0.00 N ATOM 217 CZ ARG A 13 13.656 -8.506 -1.875 1.00 0.00 C ATOM 218 NH1 ARG A 13 14.003 -9.464 -2.691 1.00 0.00 N ATOM 219 NH2 ARG A 13 12.870 -8.765 -0.866 1.00 0.00 N ATOM 0 H ARG A 13 15.449 -5.689 2.926 1.00 0.00 H new ATOM 0 HA ARG A 13 16.113 -7.574 1.898 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.291 -5.539 -0.386 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.199 -7.273 -0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.039 -7.334 0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.132 -5.601 0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.682 -6.099 -1.061 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.110 -5.229 -1.587 1.00 0.00 H new ATOM 0 HE ARG A 13 14.671 -7.075 -2.903 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.608 -9.262 -3.487 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.669 -10.415 -2.532 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.588 -8.016 -0.234 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.538 -9.717 -0.709 1.00 0.00 H new ATOM 243 N SER A 15 19.051 -10.019 -1.096 1.00 0.00 N ATOM 244 CA SER A 15 19.109 -11.078 -2.099 1.00 0.00 C ATOM 245 C SER A 15 20.506 -11.674 -2.120 1.00 0.00 C ATOM 246 O SER A 15 20.950 -12.230 -3.123 1.00 0.00 O ATOM 247 CB SER A 15 18.788 -10.506 -3.468 1.00 0.00 C ATOM 248 OG SER A 15 18.829 -11.544 -4.439 1.00 0.00 O ATOM 0 HA SER A 15 18.381 -11.851 -1.850 1.00 0.00 H new ATOM 0 HB2 SER A 15 17.802 -10.042 -3.458 1.00 0.00 H new ATOM 0 HB3 SER A 15 19.504 -9.725 -3.724 1.00 0.00 H new ATOM 0 HG SER A 15 19.588 -12.136 -4.253 1.00 0.00 H new ATOM 254 N HIS A 16 21.181 -11.519 -0.994 1.00 0.00 N ATOM 255 CA HIS A 16 22.549 -12.003 -0.815 1.00 0.00 C ATOM 256 C HIS A 16 23.488 -11.199 -1.711 1.00 0.00 C ATOM 257 O HIS A 16 24.235 -11.750 -2.517 1.00 0.00 O ATOM 258 CB HIS A 16 22.645 -13.506 -1.131 1.00 0.00 C ATOM 259 CG HIS A 16 24.016 -14.028 -0.776 1.00 0.00 C ATOM 260 ND1 HIS A 16 25.176 -13.570 -1.382 1.00 0.00 N ATOM 261 CD2 HIS A 16 24.423 -14.979 0.129 1.00 0.00 C ATOM 262 CE1 HIS A 16 26.211 -14.236 -0.841 1.00 0.00 C ATOM 263 NE2 HIS A 16 25.807 -15.107 0.086 1.00 0.00 N ATOM 0 H HIS A 16 20.798 -11.053 -0.172 1.00 0.00 H new ATOM 0 HA HIS A 16 22.843 -11.868 0.226 1.00 0.00 H new ATOM 0 HB2 HIS A 16 21.885 -14.052 -0.572 1.00 0.00 H new ATOM 0 HB3 HIS A 16 22.446 -13.676 -2.189 1.00 0.00 H new ATOM 0 HD1 HIS A 16 25.234 -12.856 -2.108 1.00 0.00 H new ATOM 0 HD2 HIS A 16 23.767 -15.542 0.776 1.00 0.00 H new ATOM 0 HE1 HIS A 16 27.243 -14.085 -1.122 1.00 0.00 H new ATOM 281 N PHE A 18 24.667 -6.607 -2.053 1.00 0.00 N ATOM 282 CA PHE A 18 24.293 -5.189 -1.948 1.00 0.00 C ATOM 283 C PHE A 18 25.097 -4.356 -2.941 1.00 0.00 C ATOM 284 O PHE A 18 26.298 -4.563 -3.111 1.00 0.00 O ATOM 285 CB PHE A 18 24.549 -4.642 -0.533 1.00 0.00 C ATOM 286 CG PHE A 18 23.714 -5.377 0.499 1.00 0.00 C ATOM 287 CD1 PHE A 18 23.939 -6.734 0.754 1.00 0.00 C ATOM 288 CD2 PHE A 18 22.702 -4.699 1.194 1.00 0.00 C ATOM 289 CE1 PHE A 18 23.164 -7.409 1.699 1.00 0.00 C ATOM 290 CE2 PHE A 18 21.927 -5.376 2.139 1.00 0.00 C ATOM 291 CZ PHE A 18 22.159 -6.730 2.390 1.00 0.00 C ATOM 0 HA PHE A 18 23.228 -5.118 -2.170 1.00 0.00 H new ATOM 0 HB2 PHE A 18 25.606 -4.742 -0.287 1.00 0.00 H new ATOM 0 HB3 PHE A 18 24.314 -3.578 -0.504 1.00 0.00 H new ATOM 0 HD1 PHE A 18 24.715 -7.261 0.218 1.00 0.00 H new ATOM 0 HD2 PHE A 18 22.522 -3.652 0.998 1.00 0.00 H new ATOM 0 HE1 PHE A 18 23.342 -8.456 1.895 1.00 0.00 H new ATOM 0 HE2 PHE A 18 21.149 -4.853 2.675 1.00 0.00 H new ATOM 0 HZ PHE A 18 21.560 -7.253 3.120 1.00 0.00 H new ATOM 301 N TRP A 19 24.425 -3.399 -3.585 1.00 0.00 N ATOM 302 CA TRP A 19 25.080 -2.514 -4.553 1.00 0.00 C ATOM 303 C TRP A 19 24.821 -1.056 -4.211 1.00 0.00 C ATOM 304 O TRP A 19 23.695 -0.668 -3.899 1.00 0.00 O ATOM 305 CB TRP A 19 24.563 -2.779 -5.969 1.00 0.00 C ATOM 306 CG TRP A 19 24.897 -4.170 -6.391 1.00 0.00 C ATOM 307 CD1 TRP A 19 24.450 -5.301 -5.800 1.00 0.00 C ATOM 308 CD2 TRP A 19 25.756 -4.590 -7.487 1.00 0.00 C ATOM 309 NE1 TRP A 19 24.972 -6.391 -6.474 1.00 0.00 N ATOM 310 CE2 TRP A 19 25.786 -6.003 -7.520 1.00 0.00 C ATOM 311 CE3 TRP A 19 26.503 -3.885 -8.452 1.00 0.00 C ATOM 312 CZ2 TRP A 19 26.531 -6.696 -8.475 1.00 0.00 C ATOM 313 CZ3 TRP A 19 27.253 -4.579 -9.412 1.00 0.00 C ATOM 314 CH2 TRP A 19 27.267 -5.982 -9.424 1.00 0.00 C ATOM 0 H TRP A 19 23.430 -3.217 -3.455 1.00 0.00 H new ATOM 0 HA TRP A 19 26.150 -2.718 -4.508 1.00 0.00 H new ATOM 0 HB2 TRP A 19 23.484 -2.631 -6.003 1.00 0.00 H new ATOM 0 HB3 TRP A 19 25.005 -2.065 -6.664 1.00 0.00 H new ATOM 0 HD1 TRP A 19 23.794 -5.346 -4.943 1.00 0.00 H new ATOM 0 HE1 TRP A 19 24.779 -7.362 -6.228 1.00 0.00 H new ATOM 0 HE3 TRP A 19 26.498 -2.805 -8.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 26.539 -7.776 -8.481 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 27.823 -4.030 -10.147 1.00 0.00 H new ATOM 0 HH2 TRP A 19 27.847 -6.510 -10.167 1.00 0.00 H new ATOM 325 N VAL A 20 25.872 -0.246 -4.296 1.00 0.00 N ATOM 326 CA VAL A 20 25.766 1.185 -4.018 1.00 0.00 C ATOM 327 C VAL A 20 26.547 1.981 -5.057 1.00 0.00 C ATOM 328 O VAL A 20 27.649 1.602 -5.451 1.00 0.00 O ATOM 329 CB VAL A 20 26.276 1.505 -2.615 1.00 0.00 C ATOM 330 CG1 VAL A 20 26.151 3.012 -2.365 1.00 0.00 C ATOM 331 CG2 VAL A 20 25.434 0.743 -1.587 1.00 0.00 C ATOM 0 H VAL A 20 26.809 -0.556 -4.555 1.00 0.00 H new ATOM 0 HA VAL A 20 24.715 1.468 -4.072 1.00 0.00 H new ATOM 0 HB VAL A 20 27.320 1.206 -2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.514 3.246 -1.364 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.744 3.554 -3.102 1.00 0.00 H new ATOM 0 HG13 VAL A 20 25.106 3.310 -2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.794 0.968 -0.583 1.00 0.00 H new ATOM 0 HG22 VAL A 20 24.391 1.046 -1.675 1.00 0.00 H new ATOM 0 HG23 VAL A 20 25.517 -0.328 -1.771 1.00 0.00 H new ATOM 341 N GLN A 21 25.959 3.081 -5.499 1.00 0.00 N ATOM 342 CA GLN A 21 26.574 3.941 -6.497 1.00 0.00 C ATOM 343 C GLN A 21 26.024 5.366 -6.424 1.00 0.00 C ATOM 344 O GLN A 21 25.420 5.877 -7.366 1.00 0.00 O ATOM 345 CB GLN A 21 26.443 3.316 -7.899 1.00 0.00 C ATOM 346 CG GLN A 21 25.011 2.836 -8.242 1.00 0.00 C ATOM 347 CD GLN A 21 23.953 3.927 -8.108 1.00 0.00 C ATOM 348 OE1 GLN A 21 23.707 4.432 -7.015 1.00 0.00 O ATOM 349 NE2 GLN A 21 23.321 4.334 -9.172 1.00 0.00 N ATOM 0 H GLN A 21 25.046 3.402 -5.178 1.00 0.00 H new ATOM 0 HA GLN A 21 27.639 4.021 -6.281 1.00 0.00 H new ATOM 0 HB2 GLN A 21 26.758 4.048 -8.643 1.00 0.00 H new ATOM 0 HB3 GLN A 21 27.127 2.470 -7.974 1.00 0.00 H new ATOM 0 HG2 GLN A 21 25.000 2.454 -9.263 1.00 0.00 H new ATOM 0 HG3 GLN A 21 24.749 2.005 -7.587 1.00 0.00 H new ATOM 0 HE21 GLN A 21 23.526 3.914 -10.079 1.00 0.00 H new ATOM 0 HE22 GLN A 21 22.621 5.072 -9.098 1.00 0.00 H new ATOM 358 N VAL A 22 26.262 6.012 -5.285 1.00 0.00 N ATOM 359 CA VAL A 22 25.781 7.375 -5.072 1.00 0.00 C ATOM 360 C VAL A 22 26.556 8.384 -5.929 1.00 0.00 C ATOM 361 O VAL A 22 27.644 8.070 -6.410 1.00 0.00 O ATOM 362 CB VAL A 22 25.886 7.730 -3.575 1.00 0.00 C ATOM 363 CG1 VAL A 22 24.958 6.815 -2.772 1.00 0.00 C ATOM 364 CG2 VAL A 22 27.328 7.496 -3.107 1.00 0.00 C ATOM 0 H VAL A 22 26.781 5.617 -4.501 1.00 0.00 H new ATOM 0 HA VAL A 22 24.737 7.427 -5.380 1.00 0.00 H new ATOM 0 HB VAL A 22 25.604 8.772 -3.425 1.00 0.00 H new ATOM 0 HG11 VAL A 22 25.030 7.063 -1.713 1.00 0.00 H new ATOM 0 HG12 VAL A 22 23.930 6.953 -3.108 1.00 0.00 H new ATOM 0 HG13 VAL A 22 25.252 5.776 -2.922 1.00 0.00 H new ATOM 0 HG21 VAL A 22 27.412 7.745 -2.049 1.00 0.00 H new ATOM 0 HG22 VAL A 22 27.594 6.449 -3.256 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.004 8.128 -3.683 1.00 0.00 H new ATOM 404 N LYS A 25 31.503 6.329 -5.558 1.00 0.00 N ATOM 405 CA LYS A 25 30.855 7.621 -5.744 1.00 0.00 C ATOM 406 C LYS A 25 30.755 7.941 -7.235 1.00 0.00 C ATOM 407 O LYS A 25 31.681 8.505 -7.815 1.00 0.00 O ATOM 408 CB LYS A 25 31.704 8.698 -5.051 1.00 0.00 C ATOM 409 CG LYS A 25 31.087 10.105 -5.200 1.00 0.00 C ATOM 410 CD LYS A 25 29.675 10.234 -4.571 1.00 0.00 C ATOM 411 CE LYS A 25 29.660 9.931 -3.054 1.00 0.00 C ATOM 412 NZ LYS A 25 30.012 8.511 -2.742 1.00 0.00 N ATOM 0 HA LYS A 25 29.853 7.595 -5.317 1.00 0.00 H new ATOM 0 HB2 LYS A 25 31.804 8.456 -3.993 1.00 0.00 H new ATOM 0 HB3 LYS A 25 32.708 8.696 -5.474 1.00 0.00 H new ATOM 0 HG2 LYS A 25 31.750 10.835 -4.736 1.00 0.00 H new ATOM 0 HG3 LYS A 25 31.028 10.356 -6.259 1.00 0.00 H new ATOM 0 HD2 LYS A 25 29.300 11.244 -4.738 1.00 0.00 H new ATOM 0 HD3 LYS A 25 28.993 9.552 -5.079 1.00 0.00 H new ATOM 0 HE2 LYS A 25 30.363 10.594 -2.549 1.00 0.00 H new ATOM 0 HE3 LYS A 25 28.670 10.151 -2.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 29.450 8.184 -1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 29.807 7.913 -3.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 31.024 8.447 -2.511 1.00 0.00 H new ATOM 426 N GLU A 26 30.910 2.801 -4.734 1.00 0.00 N ATOM 427 CA GLU A 26 31.695 3.965 -5.128 1.00 0.00 C ATOM 428 C GLU A 26 30.825 5.213 -5.284 1.00 0.00 C ATOM 429 O GLU A 26 29.588 5.169 -5.160 1.00 0.00 O ATOM 430 CB GLU A 26 32.418 3.694 -6.456 1.00 0.00 C ATOM 431 CG GLU A 26 33.366 2.493 -6.319 1.00 0.00 C ATOM 432 CD GLU A 26 32.588 1.224 -5.985 1.00 0.00 C ATOM 433 OE1 GLU A 26 31.723 0.862 -6.766 1.00 0.00 O ATOM 434 OE2 GLU A 26 32.867 0.635 -4.955 1.00 0.00 O ATOM 0 HA GLU A 26 32.420 4.146 -4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 26 31.687 3.500 -7.241 1.00 0.00 H new ATOM 0 HB3 GLU A 26 32.982 4.577 -6.756 1.00 0.00 H new ATOM 0 HG2 GLU A 26 33.919 2.352 -7.248 1.00 0.00 H new ATOM 0 HG3 GLU A 26 34.100 2.691 -5.538 1.00 0.00 H new ATOM 441 N PHE A 27 30.754 -0.241 -3.803 1.00 0.00 N ATOM 442 CA PHE A 27 30.177 1.002 -3.278 1.00 0.00 C ATOM 443 C PHE A 27 31.071 2.212 -3.544 1.00 0.00 C ATOM 444 O PHE A 27 31.875 2.609 -2.701 1.00 0.00 O ATOM 445 CB PHE A 27 29.890 0.873 -1.772 1.00 0.00 C ATOM 446 CG PHE A 27 31.123 0.551 -0.928 1.00 0.00 C ATOM 447 CD1 PHE A 27 30.950 0.437 0.457 1.00 0.00 C ATOM 448 CD2 PHE A 27 32.412 0.359 -1.478 1.00 0.00 C ATOM 449 CE1 PHE A 27 32.032 0.141 1.282 1.00 0.00 C ATOM 450 CE2 PHE A 27 33.487 0.063 -0.641 1.00 0.00 C ATOM 451 CZ PHE A 27 33.295 -0.044 0.733 1.00 0.00 C ATOM 0 HA PHE A 27 29.239 1.167 -3.808 1.00 0.00 H new ATOM 0 HB2 PHE A 27 29.452 1.805 -1.415 1.00 0.00 H new ATOM 0 HB3 PHE A 27 29.145 0.092 -1.620 1.00 0.00 H new ATOM 0 HD1 PHE A 27 29.970 0.580 0.888 1.00 0.00 H new ATOM 0 HD2 PHE A 27 32.563 0.442 -2.544 1.00 0.00 H new ATOM 0 HE1 PHE A 27 31.889 0.055 2.349 1.00 0.00 H new ATOM 0 HE2 PHE A 27 34.471 -0.084 -1.060 1.00 0.00 H new ATOM 0 HZ PHE A 27 34.132 -0.272 1.376 1.00 0.00 H new ATOM 461 N LYS A 28 30.567 -3.557 -4.014 1.00 0.00 N ATOM 462 CA LYS A 28 30.751 -2.405 -4.909 1.00 0.00 C ATOM 463 C LYS A 28 30.008 -1.161 -4.416 1.00 0.00 C ATOM 464 O LYS A 28 28.795 -1.036 -4.588 1.00 0.00 O ATOM 465 CB LYS A 28 30.262 -2.774 -6.307 1.00 0.00 C ATOM 466 CG LYS A 28 31.073 -3.966 -6.814 1.00 0.00 C ATOM 467 CD LYS A 28 30.604 -4.351 -8.215 1.00 0.00 C ATOM 468 CE LYS A 28 31.422 -5.544 -8.704 1.00 0.00 C ATOM 469 NZ LYS A 28 31.206 -6.700 -7.787 1.00 0.00 N ATOM 0 HA LYS A 28 31.814 -2.163 -4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 28 29.201 -3.023 -6.282 1.00 0.00 H new ATOM 0 HB3 LYS A 28 30.375 -1.926 -6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.134 -3.715 -6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 28 30.957 -4.812 -6.136 1.00 0.00 H new ATOM 0 HD2 LYS A 28 29.543 -4.602 -8.201 1.00 0.00 H new ATOM 0 HD3 LYS A 28 30.723 -3.509 -8.896 1.00 0.00 H new ATOM 0 HE2 LYS A 28 31.127 -5.810 -9.719 1.00 0.00 H new ATOM 0 HE3 LYS A 28 32.480 -5.285 -8.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 31.100 -7.571 -8.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 32.022 -6.795 -7.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 30.345 -6.542 -7.226 1.00 0.00 H new ATOM 483 N HIS A 29 30.457 -5.938 -2.929 1.00 0.00 N ATOM 484 CA HIS A 29 29.495 -4.978 -2.413 1.00 0.00 C ATOM 485 C HIS A 29 29.505 -3.706 -3.241 1.00 0.00 C ATOM 486 O HIS A 29 28.569 -2.911 -3.197 1.00 0.00 O ATOM 487 CB HIS A 29 29.814 -4.675 -0.949 1.00 0.00 C ATOM 488 CG HIS A 29 28.801 -3.719 -0.394 1.00 0.00 C ATOM 489 ND1 HIS A 29 28.660 -2.426 -0.868 1.00 0.00 N ATOM 490 CD2 HIS A 29 27.850 -3.869 0.576 1.00 0.00 C ATOM 491 CE1 HIS A 29 27.655 -1.852 -0.185 1.00 0.00 C ATOM 492 NE2 HIS A 29 27.124 -2.689 0.710 1.00 0.00 N ATOM 0 HA HIS A 29 28.495 -5.407 -2.478 1.00 0.00 H new ATOM 0 HB2 HIS A 29 29.812 -5.598 -0.369 1.00 0.00 H new ATOM 0 HB3 HIS A 29 30.814 -4.248 -0.866 1.00 0.00 H new ATOM 0 HD1 HIS A 29 29.217 -1.989 -1.602 1.00 0.00 H new ATOM 0 HD2 HIS A 29 27.686 -4.768 1.152 1.00 0.00 H new ATOM 0 HE1 HIS A 29 27.318 -0.838 -0.341 1.00 0.00 H new