USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 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= -1.44 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 36:sc= 0.0823 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -1.02 F(o=-1.9,f=-1) USER MOD Single : A 21 GLN : amide:sc= -8.23! C(o=-8.2!,f=-19!) USER MOD Single : A 25 LYS NZ :NH3+ -168:sc= -6.24! (180deg=-6.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= -7.11! C(o=-7.1!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 2 24.724 -3.313 6.599 1.00 0.00 N ATOM 19 CA GLU A 2 24.498 -3.572 8.021 1.00 0.00 C ATOM 20 C GLU A 2 25.735 -3.214 8.847 1.00 0.00 C ATOM 21 O GLU A 2 26.833 -3.098 8.304 1.00 0.00 O ATOM 22 CB GLU A 2 24.182 -5.062 8.235 1.00 0.00 C ATOM 23 CG GLU A 2 25.376 -5.944 7.812 1.00 0.00 C ATOM 24 CD GLU A 2 25.723 -5.751 6.338 1.00 0.00 C ATOM 25 OE1 GLU A 2 24.874 -6.017 5.508 1.00 0.00 O ATOM 26 OE2 GLU A 2 26.837 -5.339 6.064 1.00 0.00 O ATOM 0 HA GLU A 2 23.660 -2.955 8.345 1.00 0.00 H new ATOM 0 HB2 GLU A 2 23.946 -5.241 9.284 1.00 0.00 H new ATOM 0 HB3 GLU A 2 23.299 -5.337 7.658 1.00 0.00 H new ATOM 0 HG2 GLU A 2 26.244 -5.701 8.425 1.00 0.00 H new ATOM 0 HG3 GLU A 2 25.138 -6.992 7.996 1.00 0.00 H new ATOM 33 N ILE A 3 24.478 -1.543 3.934 1.00 0.00 N ATOM 34 CA ILE A 3 25.596 -2.200 4.620 1.00 0.00 C ATOM 35 C ILE A 3 25.421 -2.272 6.154 1.00 0.00 C ATOM 36 O ILE A 3 25.930 -1.445 6.906 1.00 0.00 O ATOM 37 CB ILE A 3 26.937 -1.506 4.278 1.00 0.00 C ATOM 38 CG1 ILE A 3 26.872 0.001 4.573 1.00 0.00 C ATOM 39 CG2 ILE A 3 27.332 -1.717 2.811 1.00 0.00 C ATOM 40 CD1 ILE A 3 28.224 0.636 4.244 1.00 0.00 C ATOM 0 HA ILE A 3 25.607 -3.226 4.253 1.00 0.00 H new ATOM 0 HB ILE A 3 27.696 -1.966 4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 3 26.084 0.466 3.980 1.00 0.00 H new ATOM 0 HG13 ILE A 3 26.623 0.168 5.621 1.00 0.00 H new ATOM 0 HG21 ILE A 3 28.278 -1.214 2.613 1.00 0.00 H new ATOM 0 HG22 ILE A 3 27.440 -2.783 2.613 1.00 0.00 H new ATOM 0 HG23 ILE A 3 26.559 -1.304 2.163 1.00 0.00 H new ATOM 0 HD11 ILE A 3 28.184 1.705 4.451 1.00 0.00 H new ATOM 0 HD12 ILE A 3 29.000 0.177 4.856 1.00 0.00 H new ATOM 0 HD13 ILE A 3 28.453 0.479 3.190 1.00 0.00 H new ATOM 52 N ARG A 4 23.416 0.400 1.730 1.00 0.00 N ATOM 53 CA ARG A 4 23.053 -0.983 2.024 1.00 0.00 C ATOM 54 C ARG A 4 24.264 -1.706 2.618 1.00 0.00 C ATOM 55 O ARG A 4 24.965 -2.419 1.905 1.00 0.00 O ATOM 56 CB ARG A 4 22.638 -1.703 0.725 1.00 0.00 C ATOM 57 CG ARG A 4 21.425 -1.016 0.084 1.00 0.00 C ATOM 58 CD ARG A 4 21.065 -1.716 -1.228 1.00 0.00 C ATOM 59 NE ARG A 4 20.681 -3.103 -1.004 1.00 0.00 N ATOM 60 CZ ARG A 4 20.353 -3.887 -2.027 1.00 0.00 C ATOM 61 NH1 ARG A 4 19.991 -5.122 -1.821 1.00 0.00 N ATOM 62 NH2 ARG A 4 20.392 -3.417 -3.244 1.00 0.00 N ATOM 0 HA ARG A 4 22.223 -0.992 2.730 1.00 0.00 H new ATOM 0 HB2 ARG A 4 23.472 -1.706 0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 4 22.399 -2.744 0.942 1.00 0.00 H new ATOM 0 HG2 ARG A 4 20.576 -1.045 0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 4 21.647 0.035 -0.103 1.00 0.00 H new ATOM 0 HD2 ARG A 4 20.246 -1.184 -1.713 1.00 0.00 H new ATOM 0 HD3 ARG A 4 21.916 -1.678 -1.908 1.00 0.00 H new ATOM 0 HE ARG A 4 20.663 -3.476 -0.055 1.00 0.00 H new ATOM 0 HH11 ARG A 4 19.958 -5.492 -0.871 1.00 0.00 H new ATOM 0 HH12 ARG A 4 19.741 -5.718 -2.610 1.00 0.00 H new ATOM 0 HH21 ARG A 4 20.674 -2.451 -3.409 1.00 0.00 H new ATOM 0 HH22 ARG A 4 20.141 -4.016 -4.030 1.00 0.00 H new ATOM 76 N VAL A 5 22.265 3.470 0.464 1.00 0.00 N ATOM 77 CA VAL A 5 23.045 2.782 1.489 1.00 0.00 C ATOM 78 C VAL A 5 22.517 1.381 1.771 1.00 0.00 C ATOM 79 O VAL A 5 21.334 1.194 2.053 1.00 0.00 O ATOM 80 CB VAL A 5 23.058 3.560 2.799 1.00 0.00 C ATOM 81 CG1 VAL A 5 21.613 3.776 3.274 1.00 0.00 C ATOM 82 CG2 VAL A 5 23.880 2.775 3.867 1.00 0.00 C ATOM 0 HA VAL A 5 24.057 2.710 1.091 1.00 0.00 H new ATOM 0 HB VAL A 5 23.528 4.532 2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 5 21.617 4.332 4.211 1.00 0.00 H new ATOM 0 HG12 VAL A 5 21.063 4.339 2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 5 21.132 2.810 3.428 1.00 0.00 H new ATOM 0 HG21 VAL A 5 23.888 3.334 4.803 1.00 0.00 H new ATOM 0 HG22 VAL A 5 23.425 1.798 4.031 1.00 0.00 H new ATOM 0 HG23 VAL A 5 24.903 2.644 3.514 1.00 0.00 H new ATOM 112 N GLY A 7 20.623 6.329 1.327 1.00 0.00 N ATOM 113 CA GLY A 7 20.247 6.874 2.636 1.00 0.00 C ATOM 114 C GLY A 7 21.437 7.137 3.552 1.00 0.00 C ATOM 115 O GLY A 7 21.300 7.840 4.552 1.00 0.00 O ATOM 0 HA2 GLY A 7 19.700 7.805 2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 7 19.567 6.179 3.128 1.00 0.00 H new ATOM 119 N VAL A 8 22.586 6.564 3.239 1.00 0.00 N ATOM 120 CA VAL A 8 23.763 6.755 4.092 1.00 0.00 C ATOM 121 C VAL A 8 23.438 6.326 5.521 1.00 0.00 C ATOM 122 O VAL A 8 23.333 7.145 6.433 1.00 0.00 O ATOM 123 CB VAL A 8 24.206 8.220 4.070 1.00 0.00 C ATOM 124 CG1 VAL A 8 25.450 8.394 4.955 1.00 0.00 C ATOM 125 CG2 VAL A 8 24.536 8.612 2.628 1.00 0.00 C ATOM 0 H VAL A 8 22.736 5.974 2.421 1.00 0.00 H new ATOM 0 HA VAL A 8 24.579 6.142 3.710 1.00 0.00 H new ATOM 0 HB VAL A 8 23.408 8.857 4.452 1.00 0.00 H new ATOM 0 HG11 VAL A 8 25.765 9.437 4.939 1.00 0.00 H new ATOM 0 HG12 VAL A 8 25.212 8.102 5.978 1.00 0.00 H new ATOM 0 HG13 VAL A 8 26.256 7.766 4.577 1.00 0.00 H new ATOM 0 HG21 VAL A 8 24.853 9.654 2.598 1.00 0.00 H new ATOM 0 HG22 VAL A 8 25.339 7.977 2.253 1.00 0.00 H new ATOM 0 HG23 VAL A 8 23.651 8.484 2.005 1.00 0.00 H new ATOM 135 N THR A 9 23.257 5.022 5.687 1.00 0.00 N ATOM 136 CA THR A 9 22.920 4.431 6.986 1.00 0.00 C ATOM 137 C THR A 9 23.584 3.070 7.169 1.00 0.00 C ATOM 138 O THR A 9 24.557 2.731 6.499 1.00 0.00 O ATOM 139 CB THR A 9 21.404 4.263 7.108 1.00 0.00 C ATOM 140 OG1 THR A 9 20.934 3.414 6.070 1.00 0.00 O ATOM 141 CG2 THR A 9 20.730 5.623 7.008 1.00 0.00 C ATOM 0 H THR A 9 23.338 4.342 4.931 1.00 0.00 H new ATOM 0 HA THR A 9 23.287 5.106 7.759 1.00 0.00 H new ATOM 0 HB THR A 9 21.165 3.815 8.073 1.00 0.00 H new ATOM 0 HG1 THR A 9 19.963 3.306 6.150 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.650 5.501 7.095 1.00 0.00 H new ATOM 0 HG22 THR A 9 21.089 6.267 7.811 1.00 0.00 H new ATOM 0 HG23 THR A 9 20.967 6.077 6.046 1.00 0.00 H new ATOM 149 N ILE A 10 23.046 2.301 8.107 1.00 0.00 N ATOM 150 CA ILE A 10 23.564 0.963 8.414 1.00 0.00 C ATOM 151 C ILE A 10 22.673 -0.121 7.788 1.00 0.00 C ATOM 152 O ILE A 10 23.158 -1.087 7.153 1.00 0.00 O ATOM 153 CB ILE A 10 23.600 0.755 9.934 1.00 0.00 C ATOM 154 CG1 ILE A 10 24.519 1.787 10.616 1.00 0.00 C ATOM 155 CG2 ILE A 10 24.106 -0.646 10.233 1.00 0.00 C ATOM 156 CD1 ILE A 10 23.996 3.216 10.414 1.00 0.00 C ATOM 0 H ILE A 10 22.245 2.579 8.675 1.00 0.00 H new ATOM 0 HA ILE A 10 24.570 0.885 8.001 1.00 0.00 H new ATOM 0 HB ILE A 10 22.591 0.885 10.325 1.00 0.00 H new ATOM 0 HG12 ILE A 10 24.587 1.569 11.682 1.00 0.00 H new ATOM 0 HG13 ILE A 10 25.527 1.705 10.209 1.00 0.00 H new ATOM 0 HG21 ILE A 10 24.134 -0.800 11.312 1.00 0.00 H new ATOM 0 HG22 ILE A 10 23.439 -1.378 9.779 1.00 0.00 H new ATOM 0 HG23 ILE A 10 25.109 -0.766 9.823 1.00 0.00 H new ATOM 0 HD11 ILE A 10 24.665 3.921 10.906 1.00 0.00 H new ATOM 0 HD12 ILE A 10 23.953 3.440 9.348 1.00 0.00 H new ATOM 0 HD13 ILE A 10 22.998 3.302 10.844 1.00 0.00 H new ATOM 168 N ARG A 11 21.367 0.050 7.998 1.00 0.00 N ATOM 169 CA ARG A 11 20.365 -0.882 7.501 1.00 0.00 C ATOM 170 C ARG A 11 20.685 -1.292 6.073 1.00 0.00 C ATOM 171 O ARG A 11 21.477 -0.643 5.388 1.00 0.00 O ATOM 172 CB ARG A 11 18.975 -0.228 7.533 1.00 0.00 C ATOM 173 CG ARG A 11 18.595 0.249 8.952 1.00 0.00 C ATOM 174 CD ARG A 11 18.536 -0.915 9.952 1.00 0.00 C ATOM 175 NE ARG A 11 17.571 -1.913 9.508 1.00 0.00 N ATOM 176 CZ ARG A 11 17.356 -3.021 10.208 1.00 0.00 C ATOM 177 NH1 ARG A 11 16.486 -3.899 9.791 1.00 0.00 N ATOM 178 NH2 ARG A 11 18.017 -3.232 11.314 1.00 0.00 N ATOM 0 H ARG A 11 20.979 0.838 8.517 1.00 0.00 H new ATOM 0 HA ARG A 11 20.371 -1.764 8.141 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.957 0.620 6.848 1.00 0.00 H new ATOM 0 HB3 ARG A 11 18.230 -0.940 7.178 1.00 0.00 H new ATOM 0 HG2 ARG A 11 19.323 0.985 9.294 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.627 0.749 8.920 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.522 -1.370 10.050 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.258 -0.543 10.938 1.00 0.00 H new ATOM 0 HE ARG A 11 17.051 -1.758 8.644 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.970 -3.735 8.927 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.322 -4.750 10.329 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.698 -2.546 11.640 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.852 -4.083 11.852 1.00 0.00 H new ATOM 192 N MET A 12 20.084 -2.396 5.642 1.00 0.00 N ATOM 193 CA MET A 12 20.335 -2.914 4.307 1.00 0.00 C ATOM 194 C MET A 12 19.248 -3.875 3.840 1.00 0.00 C ATOM 195 O MET A 12 18.307 -4.179 4.573 1.00 0.00 O ATOM 196 CB MET A 12 21.706 -3.591 4.297 1.00 0.00 C ATOM 197 CG MET A 12 21.788 -4.689 5.379 1.00 0.00 C ATOM 198 SD MET A 12 20.596 -6.025 5.084 1.00 0.00 S ATOM 199 CE MET A 12 21.021 -7.032 6.526 1.00 0.00 C ATOM 0 H MET A 12 19.425 -2.944 6.195 1.00 0.00 H new ATOM 0 HA MET A 12 20.322 -2.081 3.604 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.893 -4.027 3.316 1.00 0.00 H new ATOM 0 HB3 MET A 12 22.484 -2.847 4.469 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.797 -5.102 5.401 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.603 -4.248 6.358 1.00 0.00 H new ATOM 0 HE1 MET A 12 20.395 -7.924 6.544 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.069 -7.325 6.469 1.00 0.00 H new ATOM 0 HE3 MET A 12 20.854 -6.454 7.435 1.00 0.00 H new ATOM 209 N ARG A 13 19.402 -4.354 2.609 1.00 0.00 N ATOM 210 CA ARG A 13 18.449 -5.291 2.025 1.00 0.00 C ATOM 211 C ARG A 13 19.122 -6.112 0.925 1.00 0.00 C ATOM 212 O ARG A 13 20.296 -5.907 0.618 1.00 0.00 O ATOM 213 CB ARG A 13 17.248 -4.536 1.457 1.00 0.00 C ATOM 214 CG ARG A 13 17.714 -3.575 0.367 1.00 0.00 C ATOM 215 CD ARG A 13 16.504 -2.819 -0.184 1.00 0.00 C ATOM 216 NE ARG A 13 15.529 -3.756 -0.733 1.00 0.00 N ATOM 217 CZ ARG A 13 15.801 -4.492 -1.807 1.00 0.00 C ATOM 218 NH1 ARG A 13 14.927 -5.360 -2.238 1.00 0.00 N ATOM 219 NH2 ARG A 13 16.932 -4.339 -2.439 1.00 0.00 N ATOM 0 H ARG A 13 20.179 -4.108 1.996 1.00 0.00 H new ATOM 0 HA ARG A 13 18.101 -5.968 2.805 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.523 -5.240 1.049 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.744 -3.984 2.251 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.444 -2.873 0.771 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.210 -4.125 -0.433 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.044 -2.228 0.608 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.824 -2.121 -0.958 1.00 0.00 H new ATOM 0 HE ARG A 13 14.618 -3.849 -0.283 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.038 -5.473 -1.751 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.133 -5.926 -3.061 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.611 -3.653 -2.110 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.137 -4.905 -3.262 1.00 0.00 H new ATOM 243 N SER A 15 18.773 -10.283 -1.017 1.00 0.00 N ATOM 244 CA SER A 15 19.000 -11.678 -0.669 1.00 0.00 C ATOM 245 C SER A 15 20.485 -11.999 -0.680 1.00 0.00 C ATOM 246 O SER A 15 20.990 -12.711 0.188 1.00 0.00 O ATOM 247 CB SER A 15 18.269 -12.590 -1.654 1.00 0.00 C ATOM 248 OG SER A 15 16.871 -12.338 -1.579 1.00 0.00 O ATOM 0 HA SER A 15 18.613 -11.848 0.336 1.00 0.00 H new ATOM 0 HB2 SER A 15 18.628 -12.412 -2.668 1.00 0.00 H new ATOM 0 HB3 SER A 15 18.475 -13.635 -1.422 1.00 0.00 H new ATOM 0 HG SER A 15 16.719 -11.382 -1.429 1.00 0.00 H new ATOM 254 N HIS A 16 21.174 -11.464 -1.674 1.00 0.00 N ATOM 255 CA HIS A 16 22.609 -11.689 -1.812 1.00 0.00 C ATOM 256 C HIS A 16 23.218 -10.685 -2.788 1.00 0.00 C ATOM 257 O HIS A 16 23.801 -11.073 -3.800 1.00 0.00 O ATOM 258 CB HIS A 16 22.865 -13.109 -2.317 1.00 0.00 C ATOM 259 CG HIS A 16 24.348 -13.360 -2.413 1.00 0.00 C ATOM 260 ND1 HIS A 16 25.439 -12.580 -2.110 1.00 0.00 N flip ATOM 261 CD2 HIS A 16 24.862 -14.564 -2.869 1.00 0.00 C flip ATOM 262 CE1 HIS A 16 26.608 -13.288 -2.374 1.00 0.00 C flip ATOM 263 NE2 HIS A 16 26.203 -14.477 -2.829 1.00 0.00 N flip ATOM 0 H HIS A 16 20.767 -10.871 -2.398 1.00 0.00 H new ATOM 0 HA HIS A 16 23.075 -11.558 -0.835 1.00 0.00 H new ATOM 0 HB2 HIS A 16 22.408 -13.832 -1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 16 22.400 -13.246 -3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 16 24.288 -15.418 -3.197 1.00 0.00 H new ATOM 0 HE1 HIS A 16 27.625 -12.949 -2.240 1.00 0.00 H new ATOM 0 HE2 HIS A 16 26.834 -15.227 -3.111 1.00 0.00 H new ATOM 281 N PHE A 18 24.408 -6.200 -2.457 1.00 0.00 N ATOM 282 CA PHE A 18 24.282 -4.889 -1.822 1.00 0.00 C ATOM 283 C PHE A 18 24.904 -3.816 -2.713 1.00 0.00 C ATOM 284 O PHE A 18 26.033 -3.964 -3.181 1.00 0.00 O ATOM 285 CB PHE A 18 24.989 -4.901 -0.462 1.00 0.00 C ATOM 286 CG PHE A 18 24.380 -5.946 0.457 1.00 0.00 C ATOM 287 CD1 PHE A 18 24.484 -7.311 0.149 1.00 0.00 C ATOM 288 CD2 PHE A 18 23.701 -5.552 1.615 1.00 0.00 C ATOM 289 CE1 PHE A 18 23.915 -8.267 0.990 1.00 0.00 C ATOM 290 CE2 PHE A 18 23.135 -6.515 2.456 1.00 0.00 C ATOM 291 CZ PHE A 18 23.243 -7.869 2.143 1.00 0.00 C ATOM 0 HA PHE A 18 23.225 -4.666 -1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 18 26.050 -5.108 -0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 18 24.914 -3.917 0.000 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.007 -7.623 -0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 18 23.614 -4.504 1.859 1.00 0.00 H new ATOM 0 HE1 PHE A 18 23.996 -9.316 0.747 1.00 0.00 H new ATOM 0 HE2 PHE A 18 22.613 -6.209 3.350 1.00 0.00 H new ATOM 0 HZ PHE A 18 22.805 -8.610 2.795 1.00 0.00 H new ATOM 301 N TRP A 19 24.155 -2.736 -2.955 1.00 0.00 N ATOM 302 CA TRP A 19 24.633 -1.637 -3.806 1.00 0.00 C ATOM 303 C TRP A 19 24.499 -0.287 -3.116 1.00 0.00 C ATOM 304 O TRP A 19 23.549 -0.044 -2.371 1.00 0.00 O ATOM 305 CB TRP A 19 23.834 -1.579 -5.109 1.00 0.00 C ATOM 306 CG TRP A 19 24.018 -2.833 -5.895 1.00 0.00 C ATOM 307 CD1 TRP A 19 23.652 -4.074 -5.494 1.00 0.00 C ATOM 308 CD2 TRP A 19 24.613 -2.985 -7.213 1.00 0.00 C ATOM 309 NE1 TRP A 19 23.980 -4.976 -6.491 1.00 0.00 N ATOM 310 CE2 TRP A 19 24.578 -4.353 -7.570 1.00 0.00 C ATOM 311 CE3 TRP A 19 25.175 -2.071 -8.129 1.00 0.00 C ATOM 312 CZ2 TRP A 19 25.080 -4.802 -8.791 1.00 0.00 C ATOM 313 CZ3 TRP A 19 25.683 -2.522 -9.356 1.00 0.00 C ATOM 314 CH2 TRP A 19 25.636 -3.885 -9.687 1.00 0.00 C ATOM 0 H TRP A 19 23.218 -2.597 -2.576 1.00 0.00 H new ATOM 0 HA TRP A 19 25.685 -1.836 -4.009 1.00 0.00 H new ATOM 0 HB2 TRP A 19 22.777 -1.435 -4.887 1.00 0.00 H new ATOM 0 HB3 TRP A 19 24.155 -0.722 -5.701 1.00 0.00 H new ATOM 0 HD1 TRP A 19 23.182 -4.319 -4.553 1.00 0.00 H new ATOM 0 HE1 TRP A 19 23.802 -5.979 -6.436 1.00 0.00 H new ATOM 0 HE3 TRP A 19 25.214 -1.020 -7.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 25.039 -5.852 -9.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 26.113 -1.816 -10.051 1.00 0.00 H new ATOM 0 HH2 TRP A 19 26.029 -4.225 -10.634 1.00 0.00 H new ATOM 325 N VAL A 20 25.444 0.600 -3.408 1.00 0.00 N ATOM 326 CA VAL A 20 25.422 1.947 -2.855 1.00 0.00 C ATOM 327 C VAL A 20 26.351 2.844 -3.666 1.00 0.00 C ATOM 328 O VAL A 20 27.551 2.923 -3.402 1.00 0.00 O ATOM 329 CB VAL A 20 25.859 1.937 -1.385 1.00 0.00 C ATOM 330 CG1 VAL A 20 27.307 1.414 -1.261 1.00 0.00 C ATOM 331 CG2 VAL A 20 25.756 3.362 -0.820 1.00 0.00 C ATOM 0 H VAL A 20 26.234 0.410 -4.024 1.00 0.00 H new ATOM 0 HA VAL A 20 24.403 2.332 -2.908 1.00 0.00 H new ATOM 0 HB VAL A 20 25.207 1.274 -0.816 1.00 0.00 H new ATOM 0 HG11 VAL A 20 27.605 1.412 -0.212 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.362 0.400 -1.656 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.977 2.061 -1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.065 3.362 0.225 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.404 4.027 -1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 20 24.725 3.709 -0.893 1.00 0.00 H new ATOM 341 N GLN A 21 25.779 3.527 -4.649 1.00 0.00 N ATOM 342 CA GLN A 21 26.539 4.436 -5.500 1.00 0.00 C ATOM 343 C GLN A 21 26.332 5.858 -4.989 1.00 0.00 C ATOM 344 O GLN A 21 25.294 6.466 -5.243 1.00 0.00 O ATOM 345 CB GLN A 21 26.079 4.343 -6.968 1.00 0.00 C ATOM 346 CG GLN A 21 26.288 2.942 -7.586 1.00 0.00 C ATOM 347 CD GLN A 21 25.415 1.864 -6.935 1.00 0.00 C ATOM 348 OE1 GLN A 21 25.539 1.566 -5.755 1.00 0.00 O ATOM 349 NE2 GLN A 21 24.512 1.264 -7.660 1.00 0.00 N ATOM 0 H GLN A 21 24.787 3.469 -4.878 1.00 0.00 H new ATOM 0 HA GLN A 21 27.593 4.161 -5.462 1.00 0.00 H new ATOM 0 HB2 GLN A 21 25.023 4.605 -7.028 1.00 0.00 H new ATOM 0 HB3 GLN A 21 26.624 5.079 -7.560 1.00 0.00 H new ATOM 0 HG2 GLN A 21 26.068 2.985 -8.653 1.00 0.00 H new ATOM 0 HG3 GLN A 21 27.336 2.661 -7.488 1.00 0.00 H new ATOM 0 HE21 GLN A 21 24.404 1.508 -8.644 1.00 0.00 H new ATOM 0 HE22 GLN A 21 23.914 0.551 -7.243 1.00 0.00 H new ATOM 358 N VAL A 22 27.305 6.374 -4.229 1.00 0.00 N ATOM 359 CA VAL A 22 27.169 7.721 -3.650 1.00 0.00 C ATOM 360 C VAL A 22 28.528 8.412 -3.467 1.00 0.00 C ATOM 361 O VAL A 22 29.546 7.741 -3.284 1.00 0.00 O ATOM 362 CB VAL A 22 26.487 7.593 -2.266 1.00 0.00 C ATOM 363 CG1 VAL A 22 25.094 6.979 -2.432 1.00 0.00 C ATOM 364 CG2 VAL A 22 27.340 6.683 -1.367 1.00 0.00 C ATOM 0 H VAL A 22 28.177 5.895 -4.003 1.00 0.00 H new ATOM 0 HA VAL A 22 26.575 8.326 -4.335 1.00 0.00 H new ATOM 0 HB VAL A 22 26.394 8.580 -1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 22 24.617 6.890 -1.456 1.00 0.00 H new ATOM 0 HG12 VAL A 22 24.489 7.618 -3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 22 25.183 5.991 -2.883 1.00 0.00 H new ATOM 0 HG21 VAL A 22 26.865 6.588 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 22 27.427 5.698 -1.825 1.00 0.00 H new ATOM 0 HG23 VAL A 22 28.333 7.117 -1.248 1.00 0.00 H new ATOM 404 N LYS A 25 31.001 5.223 -7.302 1.00 0.00 N ATOM 405 CA LYS A 25 30.578 6.623 -7.388 1.00 0.00 C ATOM 406 C LYS A 25 31.724 7.516 -6.943 1.00 0.00 C ATOM 407 O LYS A 25 32.409 8.121 -7.767 1.00 0.00 O ATOM 408 CB LYS A 25 29.298 6.907 -6.578 1.00 0.00 C ATOM 409 CG LYS A 25 28.850 8.376 -6.730 1.00 0.00 C ATOM 410 CD LYS A 25 28.572 8.816 -8.193 1.00 0.00 C ATOM 411 CE LYS A 25 27.500 7.961 -8.905 1.00 0.00 C ATOM 412 NZ LYS A 25 27.958 6.555 -9.140 1.00 0.00 N ATOM 0 HA LYS A 25 30.327 6.840 -8.426 1.00 0.00 H new ATOM 0 HB2 LYS A 25 28.499 6.245 -6.913 1.00 0.00 H new ATOM 0 HB3 LYS A 25 29.475 6.686 -5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 25 27.947 8.530 -6.140 1.00 0.00 H new ATOM 0 HG3 LYS A 25 29.620 9.023 -6.309 1.00 0.00 H new ATOM 0 HD2 LYS A 25 28.253 9.858 -8.195 1.00 0.00 H new ATOM 0 HD3 LYS A 25 29.501 8.765 -8.761 1.00 0.00 H new ATOM 0 HE2 LYS A 25 26.590 7.949 -8.304 1.00 0.00 H new ATOM 0 HE3 LYS A 25 27.246 8.422 -9.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 27.301 6.080 -9.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 28.911 6.565 -9.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 27.981 6.042 -8.236 1.00 0.00 H new ATOM 426 N GLU A 26 30.634 2.097 -5.615 1.00 0.00 N ATOM 427 CA GLU A 26 31.473 3.048 -6.329 1.00 0.00 C ATOM 428 C GLU A 26 30.939 4.480 -6.186 1.00 0.00 C ATOM 429 O GLU A 26 30.512 4.884 -5.101 1.00 0.00 O ATOM 430 CB GLU A 26 31.552 2.666 -7.819 1.00 0.00 C ATOM 431 CG GLU A 26 32.128 1.250 -7.985 1.00 0.00 C ATOM 432 CD GLU A 26 31.224 0.213 -7.323 1.00 0.00 C ATOM 433 OE1 GLU A 26 30.068 0.133 -7.706 1.00 0.00 O ATOM 434 OE2 GLU A 26 31.702 -0.487 -6.446 1.00 0.00 O ATOM 0 HA GLU A 26 32.470 3.012 -5.891 1.00 0.00 H new ATOM 0 HB2 GLU A 26 30.559 2.715 -8.266 1.00 0.00 H new ATOM 0 HB3 GLU A 26 32.177 3.383 -8.351 1.00 0.00 H new ATOM 0 HG2 GLU A 26 32.237 1.019 -9.045 1.00 0.00 H new ATOM 0 HG3 GLU A 26 33.124 1.204 -7.544 1.00 0.00 H new ATOM 441 N PHE A 27 30.102 -0.682 -4.520 1.00 0.00 N ATOM 442 CA PHE A 27 30.020 0.594 -3.820 1.00 0.00 C ATOM 443 C PHE A 27 30.985 1.605 -4.426 1.00 0.00 C ATOM 444 O PHE A 27 32.027 1.914 -3.848 1.00 0.00 O ATOM 445 CB PHE A 27 30.308 0.404 -2.322 1.00 0.00 C ATOM 446 CG PHE A 27 31.686 -0.179 -2.024 1.00 0.00 C ATOM 447 CD1 PHE A 27 32.035 -0.360 -0.679 1.00 0.00 C ATOM 448 CD2 PHE A 27 32.609 -0.545 -3.031 1.00 0.00 C ATOM 449 CE1 PHE A 27 33.274 -0.892 -0.338 1.00 0.00 C ATOM 450 CE2 PHE A 27 33.848 -1.076 -2.676 1.00 0.00 C ATOM 451 CZ PHE A 27 34.178 -1.248 -1.334 1.00 0.00 C ATOM 0 HA PHE A 27 29.007 0.981 -3.931 1.00 0.00 H new ATOM 0 HB2 PHE A 27 30.216 1.367 -1.820 1.00 0.00 H new ATOM 0 HB3 PHE A 27 29.548 -0.251 -1.897 1.00 0.00 H new ATOM 0 HD1 PHE A 27 31.337 -0.085 0.098 1.00 0.00 H new ATOM 0 HD2 PHE A 27 32.355 -0.413 -4.072 1.00 0.00 H new ATOM 0 HE1 PHE A 27 33.535 -1.029 0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 27 34.554 -1.355 -3.444 1.00 0.00 H new ATOM 0 HZ PHE A 27 35.140 -1.659 -1.065 1.00 0.00 H new ATOM 461 N LYS A 28 29.551 -3.907 -4.435 1.00 0.00 N ATOM 462 CA LYS A 28 29.311 -2.809 -5.344 1.00 0.00 C ATOM 463 C LYS A 28 29.072 -1.517 -4.574 1.00 0.00 C ATOM 464 O LYS A 28 27.986 -1.285 -4.043 1.00 0.00 O ATOM 465 CB LYS A 28 28.105 -3.085 -6.259 1.00 0.00 C ATOM 466 CG LYS A 28 28.336 -4.280 -7.213 1.00 0.00 C ATOM 467 CD LYS A 28 28.579 -5.597 -6.461 1.00 0.00 C ATOM 468 CE LYS A 28 28.701 -6.734 -7.475 1.00 0.00 C ATOM 469 NZ LYS A 28 28.939 -8.018 -6.755 1.00 0.00 N ATOM 0 HA LYS A 28 30.201 -2.705 -5.964 1.00 0.00 H new ATOM 0 HB2 LYS A 28 27.226 -3.281 -5.645 1.00 0.00 H new ATOM 0 HB3 LYS A 28 27.890 -2.193 -6.847 1.00 0.00 H new ATOM 0 HG2 LYS A 28 27.470 -4.393 -7.865 1.00 0.00 H new ATOM 0 HG3 LYS A 28 29.192 -4.068 -7.854 1.00 0.00 H new ATOM 0 HD2 LYS A 28 29.488 -5.527 -5.863 1.00 0.00 H new ATOM 0 HD3 LYS A 28 27.758 -5.794 -5.772 1.00 0.00 H new ATOM 0 HE2 LYS A 28 27.792 -6.802 -8.072 1.00 0.00 H new ATOM 0 HE3 LYS A 28 29.521 -6.534 -8.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 29.022 -8.792 -7.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 29.818 -7.949 -6.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 28.143 -8.209 -6.114 1.00 0.00 H new ATOM 483 N HIS A 29 31.929 -5.863 -2.965 1.00 0.00 N ATOM 484 CA HIS A 29 30.705 -5.121 -2.693 1.00 0.00 C ATOM 485 C HIS A 29 30.580 -3.899 -3.594 1.00 0.00 C ATOM 486 O HIS A 29 31.391 -2.975 -3.526 1.00 0.00 O ATOM 487 CB HIS A 29 30.677 -4.687 -1.230 1.00 0.00 C ATOM 488 CG HIS A 29 29.411 -3.925 -0.972 1.00 0.00 C ATOM 489 ND1 HIS A 29 29.133 -2.722 -1.600 1.00 0.00 N ATOM 490 CD2 HIS A 29 28.326 -4.193 -0.182 1.00 0.00 C ATOM 491 CE1 HIS A 29 27.924 -2.314 -1.178 1.00 0.00 C ATOM 492 NE2 HIS A 29 27.388 -3.174 -0.311 1.00 0.00 N ATOM 0 HA HIS A 29 29.861 -5.780 -2.899 1.00 0.00 H new ATOM 0 HB2 HIS A 29 30.732 -5.558 -0.577 1.00 0.00 H new ATOM 0 HB3 HIS A 29 31.543 -4.065 -1.005 1.00 0.00 H new ATOM 0 HD1 HIS A 29 29.736 -2.234 -2.262 1.00 0.00 H new ATOM 0 HD2 HIS A 29 28.215 -5.064 0.447 1.00 0.00 H new ATOM 0 HE1 HIS A 29 27.445 -1.402 -1.501 1.00 0.00 H new