USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=-0.38) 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= 0.0435 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 170:sc= 0.00373 (180deg=0.000113) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -10.183 -1.995 1.224 1.00 0.00 N ATOM 2 CA ARG A 1 -9.024 -2.905 1.395 1.00 0.00 C ATOM 3 C ARG A 1 -7.722 -2.084 1.162 1.00 0.00 C ATOM 4 O ARG A 1 -7.196 -2.023 0.047 1.00 0.00 O ATOM 5 CB ARG A 1 -9.256 -4.142 0.480 1.00 0.00 C ATOM 6 CG ARG A 1 -8.334 -5.371 0.697 1.00 0.00 C ATOM 7 CD ARG A 1 -7.004 -5.380 -0.080 1.00 0.00 C ATOM 8 NE ARG A 1 -7.200 -5.515 -1.548 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.340 -5.086 -2.486 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.194 -4.480 -2.222 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.656 -5.280 -3.746 1.00 0.00 N ATOM 0 H1 ARG A 1 -11.065 -2.524 1.376 1.00 0.00 H new ATOM 0 H2 ARG A 1 -10.121 -1.220 1.915 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.176 -1.602 0.261 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.913 -3.312 2.400 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -10.288 -4.468 0.609 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.150 -3.820 -0.556 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.108 -5.444 1.761 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -8.892 -6.268 0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.460 -4.458 0.127 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.384 -6.203 0.277 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.055 -5.969 -1.868 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.916 -4.313 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.588 -4.180 -2.986 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -7.532 -5.744 -3.986 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -6.025 -4.967 -4.484 1.00 0.00 H new ATOM 25 N ILE A 2 -7.242 -1.416 2.233 1.00 0.00 N ATOM 26 CA ILE A 2 -6.083 -0.472 2.181 1.00 0.00 C ATOM 27 C ILE A 2 -5.250 -0.561 3.504 1.00 0.00 C ATOM 28 O ILE A 2 -5.747 -0.968 4.561 1.00 0.00 O ATOM 29 CB ILE A 2 -6.482 1.012 1.808 1.00 0.00 C ATOM 30 CG1 ILE A 2 -7.580 1.718 2.662 1.00 0.00 C ATOM 31 CG2 ILE A 2 -6.868 1.140 0.315 1.00 0.00 C ATOM 32 CD1 ILE A 2 -7.216 2.052 4.117 1.00 0.00 C ATOM 0 H ILE A 2 -7.643 -1.510 3.166 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.448 -0.793 1.355 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.560 1.542 2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.858 2.645 2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -8.465 1.082 2.670 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.136 2.174 0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.022 0.845 -0.306 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.718 0.492 0.102 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.062 2.539 4.601 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.972 1.134 4.651 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.355 2.720 4.132 1.00 0.00 H new ATOM 44 N HIS A 3 -3.967 -0.150 3.441 1.00 0.00 N ATOM 45 CA HIS A 3 -3.096 0.001 4.641 1.00 0.00 C ATOM 46 C HIS A 3 -3.294 1.406 5.279 1.00 0.00 C ATOM 47 O HIS A 3 -3.832 1.510 6.384 1.00 0.00 O ATOM 48 CB HIS A 3 -1.622 -0.333 4.265 1.00 0.00 C ATOM 49 CG HIS A 3 -0.704 -0.637 5.449 1.00 0.00 C ATOM 50 ND1 HIS A 3 0.223 0.262 5.964 1.00 0.00 N ATOM 51 CD2 HIS A 3 -0.655 -1.859 6.147 1.00 0.00 C ATOM 52 CE1 HIS A 3 0.754 -0.524 6.955 1.00 0.00 C ATOM 53 NE2 HIS A 3 0.297 -1.801 7.143 1.00 0.00 N ATOM 0 H HIS A 3 -3.501 0.087 2.565 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.381 -0.712 5.414 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.620 -1.192 3.594 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.206 0.507 3.709 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -1.274 -2.718 5.933 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.536 -0.134 7.590 1.00 0.00 H new ATOM 0 HE2 HIS A 3 0.579 -2.506 7.824 1.00 0.00 H new ATOM 61 N MET A 4 -2.863 2.458 4.562 1.00 0.00 N ATOM 62 CA MET A 4 -3.041 3.872 4.986 1.00 0.00 C ATOM 63 C MET A 4 -3.492 4.679 3.723 1.00 0.00 C ATOM 64 O MET A 4 -4.584 4.436 3.208 1.00 0.00 O ATOM 65 CB MET A 4 -1.793 4.396 5.775 1.00 0.00 C ATOM 66 CG MET A 4 -1.473 3.721 7.121 1.00 0.00 C ATOM 67 SD MET A 4 -2.858 3.914 8.264 1.00 0.00 S ATOM 68 CE MET A 4 -2.351 2.786 9.576 1.00 0.00 C ATOM 0 H MET A 4 -2.380 2.360 3.669 1.00 0.00 H new ATOM 0 HA MET A 4 -3.831 3.999 5.726 1.00 0.00 H new ATOM 0 HB2 MET A 4 -0.920 4.294 5.131 1.00 0.00 H new ATOM 0 HB3 MET A 4 -1.932 5.462 5.957 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.267 2.662 6.965 1.00 0.00 H new ATOM 0 HG3 MET A 4 -0.573 4.161 7.551 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.102 2.786 10.366 1.00 0.00 H new ATOM 0 HE2 MET A 4 -2.250 1.779 9.171 1.00 0.00 H new ATOM 0 HE3 MET A 4 -1.394 3.110 9.985 1.00 0.00 H new ATOM 78 N VAL A 5 -2.671 5.632 3.255 1.00 0.00 N ATOM 79 CA VAL A 5 -2.856 6.427 2.025 1.00 0.00 C ATOM 80 C VAL A 5 -1.520 7.238 2.019 1.00 0.00 C ATOM 81 O VAL A 5 -1.364 8.325 2.585 1.00 0.00 O ATOM 82 CB VAL A 5 -4.085 7.341 1.754 1.00 0.00 C ATOM 83 CG1 VAL A 5 -5.315 6.624 1.158 1.00 0.00 C ATOM 84 CG2 VAL A 5 -4.531 8.257 2.918 1.00 0.00 C ATOM 0 H VAL A 5 -1.815 5.884 3.748 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.089 5.730 1.221 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.667 7.993 0.988 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.118 7.345 1.006 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.046 6.173 0.203 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.651 5.847 1.844 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.395 8.845 2.608 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.798 7.646 3.780 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.714 8.927 3.187 1.00 0.00 H new ATOM 94 N TYR A 6 -0.554 6.604 1.378 1.00 0.00 N ATOM 95 CA TYR A 6 0.857 7.041 1.302 1.00 0.00 C ATOM 96 C TYR A 6 1.073 7.878 0.011 1.00 0.00 C ATOM 97 O TYR A 6 1.332 9.083 0.062 1.00 0.00 O ATOM 98 CB TYR A 6 1.732 5.748 1.342 1.00 0.00 C ATOM 99 CG TYR A 6 2.023 5.162 2.735 1.00 0.00 C ATOM 100 CD1 TYR A 6 2.909 5.799 3.610 1.00 0.00 C ATOM 101 CD2 TYR A 6 1.427 3.957 3.121 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.204 5.231 4.847 1.00 0.00 C ATOM 103 CE2 TYR A 6 1.727 3.388 4.354 1.00 0.00 C ATOM 104 CZ TYR A 6 2.615 4.023 5.218 1.00 0.00 C ATOM 105 OH TYR A 6 2.908 3.458 6.430 1.00 0.00 O ATOM 0 H TYR A 6 -0.722 5.735 0.871 1.00 0.00 H new ATOM 0 HA TYR A 6 1.138 7.686 2.134 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.237 4.982 0.746 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.684 5.964 0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.366 6.735 3.325 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.730 3.466 2.458 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.889 5.726 5.519 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.271 2.452 4.642 1.00 0.00 H new ATOM 0 HH TYR A 6 2.411 2.619 6.529 1.00 0.00 H new ATOM 115 N SER A 7 0.963 7.179 -1.126 1.00 0.00 N ATOM 116 CA SER A 7 1.147 7.763 -2.484 1.00 0.00 C ATOM 117 C SER A 7 0.198 7.127 -3.537 1.00 0.00 C ATOM 118 O SER A 7 -0.629 7.830 -4.126 1.00 0.00 O ATOM 119 CB SER A 7 2.634 7.738 -2.931 1.00 0.00 C ATOM 120 OG SER A 7 3.448 8.549 -2.091 1.00 0.00 O ATOM 0 H SER A 7 0.742 6.183 -1.142 1.00 0.00 H new ATOM 0 HA SER A 7 0.860 8.812 -2.415 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.002 6.712 -2.915 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.711 8.088 -3.960 1.00 0.00 H new ATOM 0 HG SER A 7 4.377 8.509 -2.399 1.00 0.00 H new ATOM 126 N LYS A 8 0.354 5.819 -3.792 1.00 0.00 N ATOM 127 CA LYS A 8 -0.319 5.098 -4.908 1.00 0.00 C ATOM 128 C LYS A 8 -0.913 3.743 -4.421 1.00 0.00 C ATOM 129 O LYS A 8 -0.664 3.250 -3.314 1.00 0.00 O ATOM 130 CB LYS A 8 0.734 4.990 -6.058 1.00 0.00 C ATOM 131 CG LYS A 8 0.355 4.295 -7.387 1.00 0.00 C ATOM 132 CD LYS A 8 1.447 4.424 -8.471 1.00 0.00 C ATOM 133 CE LYS A 8 1.157 3.649 -9.772 1.00 0.00 C ATOM 134 NZ LYS A 8 0.062 4.239 -10.566 1.00 0.00 N ATOM 0 H LYS A 8 0.955 5.217 -3.229 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.190 5.630 -5.290 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.054 6.003 -6.301 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.603 4.469 -5.655 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.164 3.239 -7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.574 4.724 -7.763 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.576 5.479 -8.713 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.393 4.073 -8.058 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.062 3.618 -10.379 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.904 2.618 -9.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.086 3.675 -11.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.812 4.245 -10.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.310 5.214 -10.829 1.00 0.00 H new ATOM 147 N ARG A 9 -1.693 3.137 -5.331 1.00 0.00 N ATOM 148 CA ARG A 9 -2.126 1.709 -5.231 1.00 0.00 C ATOM 149 C ARG A 9 -0.928 0.722 -5.124 1.00 0.00 C ATOM 150 O ARG A 9 -0.671 0.183 -4.046 1.00 0.00 O ATOM 151 CB ARG A 9 -3.129 1.350 -6.373 1.00 0.00 C ATOM 152 CG ARG A 9 -4.622 1.515 -6.000 1.00 0.00 C ATOM 153 CD ARG A 9 -5.167 0.339 -5.160 1.00 0.00 C ATOM 154 NE ARG A 9 -6.491 0.661 -4.570 1.00 0.00 N ATOM 155 CZ ARG A 9 -7.073 -0.023 -3.568 1.00 0.00 C ATOM 156 NH1 ARG A 9 -6.535 -1.082 -2.977 1.00 0.00 N ATOM 157 NH2 ARG A 9 -8.248 0.383 -3.146 1.00 0.00 N ATOM 0 H ARG A 9 -2.048 3.612 -6.161 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.664 1.592 -4.290 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.913 1.978 -7.238 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.957 0.318 -6.678 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.751 2.443 -5.443 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.211 1.606 -6.913 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.253 -0.549 -5.787 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.461 0.100 -4.365 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.997 1.460 -4.953 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.623 -1.425 -3.278 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.034 -1.553 -2.222 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.692 1.194 -3.576 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.717 -0.113 -2.388 1.00 0.00 H new ATOM 170 N SER A 10 -0.162 0.574 -6.215 1.00 0.00 N ATOM 171 CA SER A 10 1.158 -0.105 -6.185 1.00 0.00 C ATOM 172 C SER A 10 2.221 0.784 -5.475 1.00 0.00 C ATOM 173 O SER A 10 2.564 1.859 -5.982 1.00 0.00 O ATOM 174 CB SER A 10 1.599 -0.488 -7.616 1.00 0.00 C ATOM 175 OG SER A 10 0.725 -1.460 -8.180 1.00 0.00 O ATOM 0 H SER A 10 -0.429 0.915 -7.138 1.00 0.00 H new ATOM 0 HA SER A 10 1.065 -1.025 -5.608 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.613 0.402 -8.246 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.616 -0.879 -7.594 1.00 0.00 H new ATOM 0 HG SER A 10 1.025 -1.684 -9.086 1.00 0.00 H new ATOM 181 N GLY A 11 2.711 0.344 -4.298 1.00 0.00 N ATOM 182 CA GLY A 11 3.723 1.116 -3.531 1.00 0.00 C ATOM 183 C GLY A 11 4.817 0.266 -2.858 1.00 0.00 C ATOM 184 O GLY A 11 5.061 0.445 -1.667 1.00 0.00 O ATOM 0 H GLY A 11 2.429 -0.532 -3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.200 1.829 -4.203 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.211 1.696 -2.763 1.00 0.00 H new ATOM 188 N LYS A 12 5.474 -0.589 -3.661 1.00 0.00 N ATOM 189 CA LYS A 12 6.555 -1.556 -3.278 1.00 0.00 C ATOM 190 C LYS A 12 7.165 -1.619 -1.824 1.00 0.00 C ATOM 191 O LYS A 12 7.063 -2.707 -1.246 1.00 0.00 O ATOM 192 CB LYS A 12 7.643 -1.626 -4.390 1.00 0.00 C ATOM 193 CG LYS A 12 7.195 -2.043 -5.816 1.00 0.00 C ATOM 194 CD LYS A 12 6.647 -3.484 -5.943 1.00 0.00 C ATOM 195 CE LYS A 12 6.273 -3.906 -7.378 1.00 0.00 C ATOM 196 NZ LYS A 12 5.067 -3.220 -7.882 1.00 0.00 N ATOM 0 H LYS A 12 5.263 -0.638 -4.658 1.00 0.00 H new ATOM 0 HA LYS A 12 5.962 -2.467 -3.200 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.114 -0.645 -4.460 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.412 -2.326 -4.063 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.426 -1.349 -6.155 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.043 -1.934 -6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.394 -4.178 -5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.766 -3.580 -5.309 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.110 -3.695 -8.043 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.110 -4.983 -7.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.959 -3.410 -8.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.230 -3.571 -7.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.161 -2.196 -7.729 1.00 0.00 H new ATOM 209 N PRO A 13 7.761 -0.578 -1.168 1.00 0.00 N ATOM 210 CA PRO A 13 8.113 -0.656 0.279 1.00 0.00 C ATOM 211 C PRO A 13 6.948 -0.354 1.287 1.00 0.00 C ATOM 212 O PRO A 13 6.577 -1.226 2.077 1.00 0.00 O ATOM 213 CB PRO A 13 9.313 0.316 0.346 1.00 0.00 C ATOM 214 CG PRO A 13 9.060 1.361 -0.749 1.00 0.00 C ATOM 215 CD PRO A 13 8.338 0.592 -1.858 1.00 0.00 C ATOM 0 HA PRO A 13 8.347 -1.668 0.609 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.383 0.786 1.327 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.253 -0.209 0.177 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.451 2.185 -0.377 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.994 1.792 -1.109 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.564 1.200 -2.326 1.00 0.00 H new ATOM 0 HD3 PRO A 13 9.027 0.290 -2.647 1.00 0.00 H new ATOM 223 N ARG A 14 6.399 0.870 1.255 1.00 0.00 N ATOM 224 CA ARG A 14 5.454 1.410 2.290 1.00 0.00 C ATOM 225 C ARG A 14 3.937 1.232 2.063 1.00 0.00 C ATOM 226 O ARG A 14 3.199 0.635 2.853 1.00 0.00 O ATOM 227 CB ARG A 14 5.870 2.872 2.615 1.00 0.00 C ATOM 228 CG ARG A 14 5.601 4.017 1.606 1.00 0.00 C ATOM 229 CD ARG A 14 6.182 5.369 2.057 1.00 0.00 C ATOM 230 NE ARG A 14 5.702 6.451 1.160 1.00 0.00 N ATOM 231 CZ ARG A 14 5.661 7.755 1.478 1.00 0.00 C ATOM 232 NH1 ARG A 14 6.074 8.252 2.637 1.00 0.00 N ATOM 233 NH2 ARG A 14 5.177 8.591 0.588 1.00 0.00 N ATOM 0 H ARG A 14 6.591 1.535 0.506 1.00 0.00 H new ATOM 0 HA ARG A 14 5.573 0.764 3.160 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.377 3.145 3.548 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.942 2.864 2.811 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.028 3.749 0.640 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.526 4.121 1.462 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.884 5.578 3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.271 5.329 2.043 1.00 0.00 H new ATOM 0 HE ARG A 14 5.378 6.183 0.231 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.452 7.631 3.353 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.014 9.255 2.812 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.847 8.243 -0.312 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.131 9.588 0.797 1.00 0.00 H new ATOM 246 N GLY A 15 3.543 1.772 0.918 1.00 0.00 N ATOM 247 CA GLY A 15 2.229 1.511 0.282 1.00 0.00 C ATOM 248 C GLY A 15 1.954 0.081 -0.234 1.00 0.00 C ATOM 249 O GLY A 15 0.895 -0.161 -0.811 1.00 0.00 O ATOM 0 H GLY A 15 4.126 2.416 0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.451 1.763 1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.120 2.198 -0.558 1.00 0.00 H new ATOM 253 N TYR A 16 2.904 -0.850 -0.048 1.00 0.00 N ATOM 254 CA TYR A 16 2.698 -2.279 -0.390 1.00 0.00 C ATOM 255 C TYR A 16 1.726 -3.016 0.563 1.00 0.00 C ATOM 256 O TYR A 16 0.867 -3.744 0.070 1.00 0.00 O ATOM 257 CB TYR A 16 4.064 -2.999 -0.524 1.00 0.00 C ATOM 258 CG TYR A 16 4.015 -4.469 -0.990 1.00 0.00 C ATOM 259 CD1 TYR A 16 3.880 -5.503 -0.054 1.00 0.00 C ATOM 260 CD2 TYR A 16 4.033 -4.779 -2.352 1.00 0.00 C ATOM 261 CE1 TYR A 16 3.727 -6.820 -0.478 1.00 0.00 C ATOM 262 CE2 TYR A 16 3.886 -6.098 -2.775 1.00 0.00 C ATOM 263 CZ TYR A 16 3.726 -7.117 -1.839 1.00 0.00 C ATOM 264 OH TYR A 16 3.561 -8.411 -2.258 1.00 0.00 O ATOM 0 H TYR A 16 3.826 -0.645 0.338 1.00 0.00 H new ATOM 0 HA TYR A 16 2.198 -2.308 -1.358 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.680 -2.437 -1.226 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.567 -2.962 0.442 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.895 -5.277 1.002 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.162 -3.992 -3.081 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.609 -7.611 0.248 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.896 -6.331 -3.830 1.00 0.00 H new ATOM 0 HH TYR A 16 3.584 -8.443 -3.237 1.00 0.00 H new ATOM 274 N ALA A 17 1.907 -2.880 1.888 1.00 0.00 N ATOM 275 CA ALA A 17 1.343 -3.835 2.895 1.00 0.00 C ATOM 276 C ALA A 17 -0.177 -4.071 3.119 1.00 0.00 C ATOM 277 O ALA A 17 -0.573 -4.888 3.951 1.00 0.00 O ATOM 278 CB ALA A 17 2.148 -3.689 4.200 1.00 0.00 C ATOM 0 H ALA A 17 2.442 -2.116 2.302 1.00 0.00 H new ATOM 0 HA ALA A 17 1.472 -4.783 2.373 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.754 -4.376 4.949 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.196 -3.922 4.009 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.064 -2.666 4.567 1.00 0.00 H new ATOM 284 N PHE A 18 -0.965 -3.386 2.305 1.00 0.00 N ATOM 285 CA PHE A 18 -2.429 -3.660 2.061 1.00 0.00 C ATOM 286 C PHE A 18 -3.217 -2.875 0.970 1.00 0.00 C ATOM 287 O PHE A 18 -4.331 -3.213 0.564 1.00 0.00 O ATOM 288 CB PHE A 18 -3.297 -3.712 3.346 1.00 0.00 C ATOM 289 CG PHE A 18 -3.780 -5.104 3.785 1.00 0.00 C ATOM 290 CD1 PHE A 18 -4.692 -5.806 2.990 1.00 0.00 C ATOM 291 CD2 PHE A 18 -3.329 -5.680 4.976 1.00 0.00 C ATOM 292 CE1 PHE A 18 -5.113 -7.082 3.357 1.00 0.00 C ATOM 293 CE2 PHE A 18 -3.749 -6.957 5.343 1.00 0.00 C ATOM 294 CZ PHE A 18 -4.638 -7.658 4.531 1.00 0.00 C ATOM 0 H PHE A 18 -0.621 -2.592 1.764 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.285 -4.647 1.622 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.724 -3.275 4.164 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.171 -3.078 3.195 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.072 -5.355 2.085 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.652 -5.133 5.615 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.807 -7.623 2.731 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.385 -7.403 6.257 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.959 -8.650 4.813 1.00 0.00 H new ATOM 304 N ILE A 19 -2.547 -1.852 0.520 1.00 0.00 N ATOM 305 CA ILE A 19 -2.930 -1.029 -0.675 1.00 0.00 C ATOM 306 C ILE A 19 -2.642 -1.773 -2.019 1.00 0.00 C ATOM 307 O ILE A 19 -3.555 -1.965 -2.826 1.00 0.00 O ATOM 308 CB ILE A 19 -2.374 0.447 -0.697 1.00 0.00 C ATOM 309 CG1 ILE A 19 -2.138 1.119 0.686 1.00 0.00 C ATOM 310 CG2 ILE A 19 -3.290 1.331 -1.576 1.00 0.00 C ATOM 311 CD1 ILE A 19 -1.562 2.546 0.685 1.00 0.00 C ATOM 0 H ILE A 19 -1.687 -1.528 0.963 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.008 -0.908 -0.569 1.00 0.00 H new ATOM 0 HB ILE A 19 -1.373 0.362 -1.120 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.089 1.139 1.219 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.464 0.483 1.260 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.906 2.351 -1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.311 0.936 -2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.300 1.330 -1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.448 2.893 1.712 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.590 2.546 0.192 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.240 3.212 0.150 1.00 0.00 H new ATOM 323 N GLU A 20 -1.384 -2.191 -2.243 1.00 0.00 N ATOM 324 CA GLU A 20 -1.048 -3.170 -3.329 1.00 0.00 C ATOM 325 C GLU A 20 -1.418 -4.647 -2.978 1.00 0.00 C ATOM 326 O GLU A 20 -1.926 -5.390 -3.821 1.00 0.00 O ATOM 327 CB GLU A 20 0.475 -3.100 -3.637 1.00 0.00 C ATOM 328 CG GLU A 20 0.880 -3.722 -4.998 1.00 0.00 C ATOM 329 CD GLU A 20 2.378 -3.646 -5.320 1.00 0.00 C ATOM 330 OE1 GLU A 20 3.083 -2.664 -5.092 1.00 0.00 O ATOM 331 OE2 GLU A 20 2.837 -4.796 -5.907 1.00 0.00 O ATOM 0 H GLU A 20 -0.579 -1.878 -1.700 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.646 -2.884 -4.194 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.790 -2.057 -3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 20 1.018 -3.610 -2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.573 -4.768 -5.009 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.326 -3.219 -5.791 1.00 0.00 H new ATOM 339 N TYR A 21 -1.154 -5.022 -1.719 1.00 0.00 N ATOM 340 CA TYR A 21 -1.348 -6.403 -1.200 1.00 0.00 C ATOM 341 C TYR A 21 -2.852 -6.680 -0.931 1.00 0.00 C ATOM 342 O TYR A 21 -3.476 -6.243 0.034 1.00 0.00 O ATOM 343 CB TYR A 21 -0.420 -6.569 0.038 1.00 0.00 C ATOM 344 CG TYR A 21 -0.493 -7.898 0.805 1.00 0.00 C ATOM 345 CD1 TYR A 21 0.209 -9.019 0.353 1.00 0.00 C ATOM 346 CD2 TYR A 21 -1.251 -7.986 1.980 1.00 0.00 C ATOM 347 CE1 TYR A 21 0.147 -10.217 1.064 1.00 0.00 C ATOM 348 CE2 TYR A 21 -1.312 -9.183 2.687 1.00 0.00 C ATOM 349 CZ TYR A 21 -0.613 -10.298 2.228 1.00 0.00 C ATOM 350 OH TYR A 21 -0.671 -11.477 2.925 1.00 0.00 O ATOM 351 OXT TYR A 21 -3.414 -7.463 -1.904 1.00 0.00 O ATOM 0 H TYR A 21 -0.795 -4.375 -1.016 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.063 -7.160 -1.930 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.609 -6.427 -0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.645 -5.764 0.738 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.800 -8.957 -0.549 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.790 -7.121 2.338 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.689 -11.082 0.712 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.900 -9.248 3.590 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.243 -11.364 3.713 1.00 0.00 H new