USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 179 hydrogens (5 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 NoAdj-H: A 10 SEP H2 : A 10 SEP N : A 9 ARG C :(H bumps) USER MOD Set 1.1: A 12 LYS NZ :NH3+ -124:sc= 0.0418 (180deg=0) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.516 -0.405 6.742 1.00 0.00 N ATOM 2 CA ARG A 1 8.127 -0.531 5.399 1.00 0.00 C ATOM 3 C ARG A 1 7.012 -0.531 4.314 1.00 0.00 C ATOM 4 O ARG A 1 6.083 -1.346 4.357 1.00 0.00 O ATOM 5 CB ARG A 1 9.015 -1.804 5.353 1.00 0.00 C ATOM 6 CG ARG A 1 9.920 -1.906 4.103 1.00 0.00 C ATOM 7 CD ARG A 1 10.645 -3.259 3.996 1.00 0.00 C ATOM 8 NE ARG A 1 11.453 -3.309 2.752 1.00 0.00 N ATOM 9 CZ ARG A 1 11.892 -4.432 2.162 1.00 0.00 C ATOM 10 NH1 ARG A 1 11.670 -5.654 2.628 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.587 -4.312 1.052 1.00 0.00 N ATOM 0 H1 ARG A 1 8.264 -0.405 7.465 1.00 0.00 H new ATOM 0 H2 ARG A 1 6.981 0.485 6.798 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.874 -1.206 6.908 1.00 0.00 H new ATOM 0 HA ARG A 1 8.774 0.321 5.190 1.00 0.00 H new ATOM 0 HB2 ARG A 1 9.643 -1.827 6.244 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.372 -2.683 5.394 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.315 -1.752 3.209 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.659 -1.105 4.129 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.289 -3.405 4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.918 -4.071 3.999 1.00 0.00 H new ATOM 0 HE ARG A 1 11.693 -2.421 2.311 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.135 -5.783 3.487 1.00 0.00 H new ATOM 0 HH12 ARG A 1 12.034 -6.465 2.127 1.00 0.00 H new ATOM 0 HH21 ARG A 1 12.777 -3.387 0.666 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.936 -5.144 0.577 1.00 0.00 H new ATOM 24 N ILE A 2 7.147 0.366 3.321 1.00 0.00 N ATOM 25 CA ILE A 2 6.248 0.420 2.131 1.00 0.00 C ATOM 26 C ILE A 2 7.086 0.602 0.830 1.00 0.00 C ATOM 27 O ILE A 2 8.127 1.269 0.800 1.00 0.00 O ATOM 28 CB ILE A 2 5.092 1.483 2.216 1.00 0.00 C ATOM 29 CG1 ILE A 2 5.478 2.993 2.286 1.00 0.00 C ATOM 30 CG2 ILE A 2 4.014 1.108 3.255 1.00 0.00 C ATOM 31 CD1 ILE A 2 6.143 3.512 3.573 1.00 0.00 C ATOM 0 H ILE A 2 7.878 1.077 3.311 1.00 0.00 H new ATOM 0 HA ILE A 2 5.733 -0.541 2.110 1.00 0.00 H new ATOM 0 HB ILE A 2 4.664 1.409 1.216 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.151 3.204 1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.573 3.577 2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.241 1.877 3.271 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.568 0.150 2.987 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.471 1.032 4.242 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.351 4.577 3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.473 3.353 4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.076 2.974 3.743 1.00 0.00 H new ATOM 43 N HIS A 3 6.552 0.039 -0.266 1.00 0.00 N ATOM 44 CA HIS A 3 7.064 0.269 -1.642 1.00 0.00 C ATOM 45 C HIS A 3 6.444 1.569 -2.238 1.00 0.00 C ATOM 46 O HIS A 3 7.138 2.579 -2.380 1.00 0.00 O ATOM 47 CB HIS A 3 6.801 -1.030 -2.455 1.00 0.00 C ATOM 48 CG HIS A 3 7.412 -1.075 -3.854 1.00 0.00 C ATOM 49 ND1 HIS A 3 8.726 -1.441 -4.119 1.00 0.00 N ATOM 50 CD2 HIS A 3 6.723 -0.780 -5.045 1.00 0.00 C ATOM 51 CE1 HIS A 3 8.707 -1.322 -5.488 1.00 0.00 C ATOM 52 NE2 HIS A 3 7.562 -0.933 -6.130 1.00 0.00 N ATOM 0 H HIS A 3 5.751 -0.591 -0.231 1.00 0.00 H new ATOM 0 HA HIS A 3 8.138 0.453 -1.666 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.184 -1.876 -1.885 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.723 -1.167 -2.545 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.688 -0.478 -5.102 1.00 0.00 H new ATOM 0 HE1 HIS A 3 9.598 -1.536 -6.059 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.381 -0.796 -7.124 1.00 0.00 H new ATOM 60 N MET A 4 5.144 1.518 -2.574 1.00 0.00 N ATOM 61 CA MET A 4 4.397 2.672 -3.138 1.00 0.00 C ATOM 62 C MET A 4 2.936 2.590 -2.664 1.00 0.00 C ATOM 63 O MET A 4 2.076 2.021 -3.346 1.00 0.00 O ATOM 64 CB MET A 4 4.577 2.741 -4.685 1.00 0.00 C ATOM 65 CG MET A 4 4.210 4.093 -5.326 1.00 0.00 C ATOM 66 SD MET A 4 2.439 4.422 -5.205 1.00 0.00 S ATOM 67 CE MET A 4 2.394 6.174 -5.623 1.00 0.00 C ATOM 0 H MET A 4 4.575 0.679 -2.465 1.00 0.00 H new ATOM 0 HA MET A 4 4.796 3.618 -2.771 1.00 0.00 H new ATOM 0 HB2 MET A 4 5.615 2.513 -4.925 1.00 0.00 H new ATOM 0 HB3 MET A 4 3.966 1.962 -5.141 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.764 4.893 -4.834 1.00 0.00 H new ATOM 0 HG3 MET A 4 4.511 4.094 -6.374 1.00 0.00 H new ATOM 0 HE1 MET A 4 1.364 6.529 -5.592 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.993 6.735 -4.905 1.00 0.00 H new ATOM 0 HE3 MET A 4 2.798 6.320 -6.625 1.00 0.00 H new ATOM 77 N VAL A 5 2.646 3.245 -1.519 1.00 0.00 N ATOM 78 CA VAL A 5 1.251 3.600 -1.172 1.00 0.00 C ATOM 79 C VAL A 5 0.835 4.882 -1.954 1.00 0.00 C ATOM 80 O VAL A 5 1.556 5.872 -2.120 1.00 0.00 O ATOM 81 CB VAL A 5 0.884 3.704 0.338 1.00 0.00 C ATOM 82 CG1 VAL A 5 1.082 2.376 1.094 1.00 0.00 C ATOM 83 CG2 VAL A 5 1.529 4.874 1.113 1.00 0.00 C ATOM 0 H VAL A 5 3.342 3.534 -0.832 1.00 0.00 H new ATOM 0 HA VAL A 5 0.666 2.735 -1.483 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.180 3.937 0.307 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.811 2.509 2.141 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.450 1.607 0.650 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.126 2.071 1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.202 4.846 2.152 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.614 4.783 1.071 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.226 5.819 0.663 1.00 0.00 H new ATOM 93 N TYR A 6 -0.406 4.778 -2.387 1.00 0.00 N ATOM 94 CA TYR A 6 -1.135 5.802 -3.181 1.00 0.00 C ATOM 95 C TYR A 6 -1.640 7.004 -2.352 1.00 0.00 C ATOM 96 O TYR A 6 -1.055 8.079 -2.197 1.00 0.00 O ATOM 97 CB TYR A 6 -2.099 5.097 -4.191 1.00 0.00 C ATOM 98 CG TYR A 6 -1.413 4.351 -5.351 1.00 0.00 C ATOM 99 CD1 TYR A 6 -1.087 5.031 -6.529 1.00 0.00 C ATOM 100 CD2 TYR A 6 -1.081 2.996 -5.227 1.00 0.00 C ATOM 101 CE1 TYR A 6 -0.429 4.369 -7.563 1.00 0.00 C ATOM 102 CE2 TYR A 6 -0.418 2.339 -6.260 1.00 0.00 C ATOM 103 CZ TYR A 6 -0.092 3.025 -7.427 1.00 0.00 C ATOM 104 OH TYR A 6 0.559 2.374 -8.441 1.00 0.00 O ATOM 0 H TYR A 6 -0.975 3.953 -2.199 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.448 6.350 -3.826 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.718 4.388 -3.641 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.770 5.847 -4.610 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.347 6.074 -6.637 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.340 2.459 -4.327 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.180 4.899 -8.471 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.156 1.296 -6.156 1.00 0.00 H new ATOM 0 HH TYR A 6 0.719 1.443 -8.182 1.00 0.00 H new ATOM 114 N SER A 7 -2.720 6.607 -1.766 1.00 0.00 N ATOM 115 CA SER A 7 -3.198 7.154 -0.466 1.00 0.00 C ATOM 116 C SER A 7 -3.910 6.029 0.354 1.00 0.00 C ATOM 117 O SER A 7 -3.218 5.152 0.878 1.00 0.00 O ATOM 118 CB SER A 7 -3.979 8.482 -0.697 1.00 0.00 C ATOM 119 OG SER A 7 -4.335 9.086 0.542 1.00 0.00 O ATOM 0 H SER A 7 -3.329 5.885 -2.153 1.00 0.00 H new ATOM 0 HA SER A 7 -2.373 7.458 0.179 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.367 9.171 -1.279 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.878 8.283 -1.280 1.00 0.00 H new ATOM 0 HG SER A 7 -4.823 9.919 0.372 1.00 0.00 H new ATOM 125 N LYS A 8 -5.249 6.070 0.521 1.00 0.00 N ATOM 126 CA LYS A 8 -6.002 5.118 1.391 1.00 0.00 C ATOM 127 C LYS A 8 -6.526 3.846 0.658 1.00 0.00 C ATOM 128 O LYS A 8 -6.184 2.731 1.057 1.00 0.00 O ATOM 129 CB LYS A 8 -7.129 5.857 2.167 1.00 0.00 C ATOM 130 CG LYS A 8 -6.643 6.873 3.227 1.00 0.00 C ATOM 131 CD LYS A 8 -7.802 7.538 3.995 1.00 0.00 C ATOM 132 CE LYS A 8 -7.306 8.542 5.050 1.00 0.00 C ATOM 133 NZ LYS A 8 -8.434 9.157 5.770 1.00 0.00 N ATOM 0 H LYS A 8 -5.845 6.759 0.061 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.279 4.733 2.110 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.760 6.380 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.756 5.114 2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.988 6.366 3.935 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.048 7.644 2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.456 8.050 3.289 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.400 6.768 4.483 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.651 8.035 5.759 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.713 9.318 4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.071 9.830 6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.044 9.660 5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.985 8.417 6.250 1.00 0.00 H new ATOM 146 N ARG A 9 -7.384 4.005 -0.370 1.00 0.00 N ATOM 147 CA ARG A 9 -8.147 2.871 -0.994 1.00 0.00 C ATOM 148 C ARG A 9 -7.408 1.796 -1.836 1.00 0.00 C ATOM 149 O ARG A 9 -7.309 0.591 -1.590 1.00 0.00 O ATOM 150 CB ARG A 9 -9.449 3.435 -1.644 1.00 0.00 C ATOM 151 CG ARG A 9 -10.709 3.455 -0.751 1.00 0.00 C ATOM 152 CD ARG A 9 -11.302 2.063 -0.460 1.00 0.00 C ATOM 153 NE ARG A 9 -12.517 2.186 0.381 1.00 0.00 N ATOM 154 CZ ARG A 9 -13.254 1.152 0.820 1.00 0.00 C ATOM 155 NH1 ARG A 9 -12.984 -0.119 0.551 1.00 0.00 N ATOM 156 NH2 ARG A 9 -14.307 1.418 1.559 1.00 0.00 N ATOM 0 H ARG A 9 -7.576 4.910 -0.798 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.378 2.216 -0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.251 4.453 -1.978 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.670 2.845 -2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.462 3.937 0.195 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.471 4.068 -1.232 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.549 1.563 -1.396 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.562 1.444 0.047 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.815 3.125 0.646 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.174 -0.358 -0.021 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.586 -0.857 0.917 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.542 2.385 1.782 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.889 0.657 1.909 1.00 0.00 H new HETATM 169 N SEP A 10 -6.878 2.452 -2.801 1.00 0.00 N HETATM 170 CA SEP A 10 -5.720 2.003 -3.623 1.00 0.00 C HETATM 171 CB SEP A 10 -5.624 2.969 -4.828 1.00 0.00 C HETATM 172 OG SEP A 10 -4.664 2.511 -5.794 1.00 0.00 O HETATM 173 C SEP A 10 -4.335 1.825 -2.923 1.00 0.00 C HETATM 174 O SEP A 10 -3.547 0.987 -3.372 1.00 0.00 O HETATM 175 P SEP A 10 -4.541 3.192 -7.254 1.00 0.00 P HETATM 176 O1P SEP A 10 -5.831 2.957 -8.043 1.00 0.00 O HETATM 177 O2P SEP A 10 -3.339 2.554 -8.020 1.00 0.00 O HETATM 178 O3P SEP A 10 -4.296 4.693 -7.105 1.00 0.00 O HETATM 0 HB3 SEP A 10 -6.602 3.061 -5.301 1.00 0.00 H new HETATM 0 HB2 SEP A 10 -5.344 3.963 -4.478 1.00 0.00 H new HETATM 0 HA SEP A 10 -5.937 0.972 -3.904 1.00 0.00 H new HETATM 0 H SEP A 10 -7.425 3.263 -3.091 1.00 0.00 H new ATOM 184 N GLY A 11 -4.021 2.606 -1.874 1.00 0.00 N ATOM 185 CA GLY A 11 -2.688 2.580 -1.233 1.00 0.00 C ATOM 186 C GLY A 11 -2.523 1.588 -0.079 1.00 0.00 C ATOM 187 O GLY A 11 -1.676 0.702 -0.172 1.00 0.00 O ATOM 0 H GLY A 11 -4.672 3.266 -1.449 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.944 2.349 -1.995 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.464 3.580 -0.862 1.00 0.00 H new ATOM 191 N LYS A 12 -3.317 1.730 0.994 1.00 0.00 N ATOM 192 CA LYS A 12 -3.245 0.812 2.171 1.00 0.00 C ATOM 193 C LYS A 12 -4.586 0.093 2.541 1.00 0.00 C ATOM 194 O LYS A 12 -5.070 0.240 3.667 1.00 0.00 O ATOM 195 CB LYS A 12 -2.461 1.462 3.358 1.00 0.00 C ATOM 196 CG LYS A 12 -2.738 2.934 3.768 1.00 0.00 C ATOM 197 CD LYS A 12 -4.146 3.273 4.307 1.00 0.00 C ATOM 198 CE LYS A 12 -4.483 2.756 5.719 1.00 0.00 C ATOM 199 NZ LYS A 12 -3.767 3.492 6.779 1.00 0.00 N ATOM 0 H LYS A 12 -4.018 2.465 1.083 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.642 -0.041 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.637 0.843 4.238 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.399 1.387 3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.010 3.213 4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.549 3.566 2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.261 4.357 4.304 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.883 2.872 3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.557 2.840 5.886 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.232 1.697 5.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.225 2.822 7.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.118 4.179 6.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.454 3.994 7.378 1.00 0.00 H new ATOM 212 N PRO A 13 -5.124 -0.843 1.698 1.00 0.00 N ATOM 213 CA PRO A 13 -5.861 -2.039 2.182 1.00 0.00 C ATOM 214 C PRO A 13 -4.857 -3.003 2.887 1.00 0.00 C ATOM 215 O PRO A 13 -4.075 -2.677 3.782 1.00 0.00 O ATOM 216 CB PRO A 13 -6.619 -2.403 0.873 1.00 0.00 C ATOM 217 CG PRO A 13 -5.605 -2.153 -0.235 1.00 0.00 C ATOM 218 CD PRO A 13 -4.850 -0.914 0.243 1.00 0.00 C ATOM 0 HA PRO A 13 -6.595 -1.986 2.986 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.950 -3.441 0.881 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.508 -1.786 0.744 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.937 -3.004 -0.367 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.093 -1.980 -1.194 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.782 -1.001 0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.197 -0.017 -0.269 1.00 0.00 H new ATOM 226 N ARG A 14 -4.879 -4.177 2.328 1.00 0.00 N ATOM 227 CA ARG A 14 -3.684 -5.096 2.241 1.00 0.00 C ATOM 228 C ARG A 14 -2.228 -4.646 1.929 1.00 0.00 C ATOM 229 O ARG A 14 -1.208 -5.143 2.409 1.00 0.00 O ATOM 230 CB ARG A 14 -4.053 -6.273 1.331 1.00 0.00 C ATOM 231 CG ARG A 14 -4.247 -6.016 -0.186 1.00 0.00 C ATOM 232 CD ARG A 14 -4.529 -7.301 -0.988 1.00 0.00 C ATOM 233 NE ARG A 14 -4.767 -7.017 -2.426 1.00 0.00 N ATOM 234 CZ ARG A 14 -3.814 -6.887 -3.366 1.00 0.00 C ATOM 235 NH1 ARG A 14 -2.514 -6.989 -3.128 1.00 0.00 N ATOM 236 NH2 ARG A 14 -4.195 -6.639 -4.599 1.00 0.00 N ATOM 0 H ARG A 14 -5.719 -4.568 1.901 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.545 -5.284 3.306 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.276 -7.030 1.440 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.977 -6.707 1.712 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.073 -5.319 -0.327 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.353 -5.536 -0.584 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.685 -7.984 -0.888 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.399 -7.806 -0.569 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.736 -6.912 -2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.182 -7.178 -2.182 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.846 -6.879 -3.891 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.187 -6.551 -4.818 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.498 -6.535 -5.337 1.00 0.00 H new ATOM 249 N GLY A 15 -2.304 -3.606 1.164 1.00 0.00 N ATOM 250 CA GLY A 15 -1.205 -2.632 0.923 1.00 0.00 C ATOM 251 C GLY A 15 -0.529 -1.867 2.090 1.00 0.00 C ATOM 252 O GLY A 15 0.366 -1.060 1.833 1.00 0.00 O ATOM 0 H GLY A 15 -3.155 -3.372 0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.416 -3.169 0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.593 -1.881 0.235 1.00 0.00 H new ATOM 256 N TYR A 16 -0.941 -2.111 3.346 1.00 0.00 N ATOM 257 CA TYR A 16 -0.231 -1.627 4.582 1.00 0.00 C ATOM 258 C TYR A 16 1.320 -1.638 4.695 1.00 0.00 C ATOM 259 O TYR A 16 2.039 -0.673 4.964 1.00 0.00 O ATOM 260 CB TYR A 16 -0.903 -2.278 5.829 1.00 0.00 C ATOM 261 CG TYR A 16 -1.855 -1.386 6.640 1.00 0.00 C ATOM 262 CD1 TYR A 16 -1.359 -0.274 7.330 1.00 0.00 C ATOM 263 CD2 TYR A 16 -3.210 -1.714 6.753 1.00 0.00 C ATOM 264 CE1 TYR A 16 -2.209 0.502 8.113 1.00 0.00 C ATOM 265 CE2 TYR A 16 -4.060 -0.933 7.532 1.00 0.00 C ATOM 266 CZ TYR A 16 -3.558 0.172 8.215 1.00 0.00 C ATOM 267 OH TYR A 16 -4.394 0.943 8.980 1.00 0.00 O ATOM 0 H TYR A 16 -1.781 -2.652 3.553 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.368 -0.548 4.508 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.458 -3.156 5.498 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.116 -2.631 6.495 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.313 -0.017 7.255 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.599 -2.577 6.234 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.822 1.361 8.642 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.108 -1.184 7.606 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.302 0.576 8.943 1.00 0.00 H new ATOM 277 N ALA A 17 1.686 -2.836 4.377 1.00 0.00 N ATOM 278 CA ALA A 17 2.988 -3.162 3.740 1.00 0.00 C ATOM 279 C ALA A 17 2.802 -3.438 2.220 1.00 0.00 C ATOM 280 O ALA A 17 2.290 -4.491 1.824 1.00 0.00 O ATOM 281 CB ALA A 17 3.602 -4.368 4.479 1.00 0.00 C ATOM 0 H ALA A 17 1.101 -3.655 4.542 1.00 0.00 H new ATOM 0 HA ALA A 17 3.671 -2.316 3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.560 -4.623 4.026 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.753 -4.113 5.528 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.927 -5.221 4.406 1.00 0.00 H new ATOM 287 N PHE A 18 3.223 -2.479 1.371 1.00 0.00 N ATOM 288 CA PHE A 18 3.043 -2.571 -0.112 1.00 0.00 C ATOM 289 C PHE A 18 4.088 -3.434 -0.906 1.00 0.00 C ATOM 290 O PHE A 18 3.826 -3.786 -2.059 1.00 0.00 O ATOM 291 CB PHE A 18 2.930 -1.127 -0.692 1.00 0.00 C ATOM 292 CG PHE A 18 2.048 -1.007 -1.950 1.00 0.00 C ATOM 293 CD1 PHE A 18 0.683 -0.749 -1.800 1.00 0.00 C ATOM 294 CD2 PHE A 18 2.573 -1.175 -3.237 1.00 0.00 C ATOM 295 CE1 PHE A 18 -0.150 -0.668 -2.913 1.00 0.00 C ATOM 296 CE2 PHE A 18 1.739 -1.102 -4.352 1.00 0.00 C ATOM 297 CZ PHE A 18 0.379 -0.853 -4.187 1.00 0.00 C ATOM 0 H PHE A 18 3.692 -1.626 1.677 1.00 0.00 H new ATOM 0 HA PHE A 18 2.122 -3.136 -0.259 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.530 -0.470 0.080 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.931 -0.766 -0.930 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.270 -0.611 -0.812 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.629 -1.362 -3.367 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.203 -0.462 -2.788 1.00 0.00 H new ATOM 0 HE2 PHE A 18 2.147 -1.238 -5.342 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.268 -0.803 -5.051 1.00 0.00 H new ATOM 307 N ILE A 19 5.253 -3.779 -0.323 1.00 0.00 N ATOM 308 CA ILE A 19 6.346 -4.580 -0.986 1.00 0.00 C ATOM 309 C ILE A 19 6.037 -5.972 -1.617 1.00 0.00 C ATOM 310 O ILE A 19 6.297 -6.340 -2.764 1.00 0.00 O ATOM 311 CB ILE A 19 7.686 -4.623 -0.155 1.00 0.00 C ATOM 312 CG1 ILE A 19 7.893 -3.632 1.033 1.00 0.00 C ATOM 313 CG2 ILE A 19 8.918 -4.561 -1.090 1.00 0.00 C ATOM 314 CD1 ILE A 19 7.133 -4.021 2.316 1.00 0.00 C ATOM 0 H ILE A 19 5.482 -3.514 0.635 1.00 0.00 H new ATOM 0 HA ILE A 19 6.462 -3.963 -1.877 1.00 0.00 H new ATOM 0 HB ILE A 19 7.578 -5.583 0.350 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.958 -3.570 1.259 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.574 -2.637 0.722 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.830 -4.592 -0.493 1.00 0.00 H new ATOM 0 HG22 ILE A 19 8.901 -5.412 -1.771 1.00 0.00 H new ATOM 0 HG23 ILE A 19 8.892 -3.635 -1.665 1.00 0.00 H new ATOM 0 HD11 ILE A 19 7.329 -3.282 3.093 1.00 0.00 H new ATOM 0 HD12 ILE A 19 6.063 -4.055 2.109 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.468 -5.001 2.654 1.00 0.00 H new ATOM 326 N GLU A 20 5.404 -6.625 -0.703 1.00 0.00 N ATOM 327 CA GLU A 20 4.533 -7.803 -0.932 1.00 0.00 C ATOM 328 C GLU A 20 3.225 -7.467 -1.710 1.00 0.00 C ATOM 329 O GLU A 20 2.973 -8.020 -2.784 1.00 0.00 O ATOM 330 CB GLU A 20 4.223 -8.413 0.475 1.00 0.00 C ATOM 331 CG GLU A 20 5.142 -9.563 0.942 1.00 0.00 C ATOM 332 CD GLU A 20 6.577 -9.135 1.267 1.00 0.00 C ATOM 333 OE1 GLU A 20 7.526 -9.304 0.503 1.00 0.00 O ATOM 334 OE2 GLU A 20 6.675 -8.535 2.495 1.00 0.00 O ATOM 0 H GLU A 20 5.461 -6.366 0.282 1.00 0.00 H new ATOM 0 HA GLU A 20 5.052 -8.518 -1.571 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.275 -7.613 1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.196 -8.777 0.471 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.704 -10.025 1.827 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.171 -10.327 0.165 1.00 0.00 H new ATOM 342 N TYR A 21 2.406 -6.584 -1.119 1.00 0.00 N ATOM 343 CA TYR A 21 1.007 -6.348 -1.571 1.00 0.00 C ATOM 344 C TYR A 21 0.921 -5.069 -2.437 1.00 0.00 C ATOM 345 O TYR A 21 0.440 -4.000 -2.057 1.00 0.00 O ATOM 346 CB TYR A 21 0.054 -6.304 -0.344 1.00 0.00 C ATOM 347 CG TYR A 21 -0.073 -7.602 0.475 1.00 0.00 C ATOM 348 CD1 TYR A 21 -0.846 -8.668 0.001 1.00 0.00 C ATOM 349 CD2 TYR A 21 0.581 -7.725 1.707 1.00 0.00 C ATOM 350 CE1 TYR A 21 -0.965 -9.837 0.748 1.00 0.00 C ATOM 351 CE2 TYR A 21 0.462 -8.896 2.452 1.00 0.00 C ATOM 352 CZ TYR A 21 -0.311 -9.950 1.972 1.00 0.00 C ATOM 353 OH TYR A 21 -0.426 -11.101 2.708 1.00 0.00 O ATOM 354 OXT TYR A 21 1.429 -5.261 -3.695 1.00 0.00 O ATOM 0 H TYR A 21 2.682 -6.013 -0.320 1.00 0.00 H new ATOM 0 HA TYR A 21 0.686 -7.175 -2.204 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.393 -5.512 0.323 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.939 -6.023 -0.694 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.353 -8.583 -0.949 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.180 -6.908 2.081 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.564 -10.656 0.378 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.969 -8.986 3.401 1.00 0.00 H new ATOM 0 HH TYR A 21 0.094 -11.014 3.534 1.00 0.00 H new TER 365 TYR A 21