USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 152 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= -1.07 (180deg=-1.35) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -0.0136 USER MOD Single : A 5 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 SER OG : rot -105:sc= 2.04 USER MOD Single : A 18 HIS : no HD1:sc= -0.305 X(o=-0.31,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.404 0.109 -1.238 1.00 12.33 N ATOM 2 CA MET A 1 2.833 0.381 -1.135 1.00 60.54 C ATOM 3 C MET A 1 3.587 -0.854 -0.650 1.00 41.54 C ATOM 4 O MET A 1 4.809 -0.828 -0.499 1.00 61.12 O ATOM 5 CB MET A 1 3.085 1.553 -0.185 1.00 33.41 C ATOM 6 CG MET A 1 4.454 2.189 -0.355 1.00 4.52 C ATOM 7 SD MET A 1 4.434 3.586 -1.495 1.00 3.21 S ATOM 8 CE MET A 1 3.783 4.877 -0.438 1.00 2.04 C ATOM 0 H1 MET A 1 0.930 0.913 -1.696 1.00 12.33 H new ATOM 0 H2 MET A 1 1.254 -0.750 -1.805 1.00 12.33 H new ATOM 0 H3 MET A 1 1.008 -0.031 -0.287 1.00 12.33 H new ATOM 0 HA MET A 1 3.200 0.643 -2.127 1.00 60.54 H new ATOM 0 HB2 MET A 1 2.319 2.311 -0.345 1.00 33.41 H new ATOM 0 HB3 MET A 1 2.980 1.206 0.843 1.00 33.41 H new ATOM 0 HG2 MET A 1 4.818 2.523 0.616 1.00 4.52 H new ATOM 0 HG3 MET A 1 5.156 1.439 -0.718 1.00 4.52 H new ATOM 0 HE1 MET A 1 3.711 5.807 -1.002 1.00 2.04 H new ATOM 0 HE2 MET A 1 2.793 4.591 -0.082 1.00 2.04 H new ATOM 0 HE3 MET A 1 4.448 5.020 0.414 1.00 2.04 H new ATOM 18 N THR A 2 2.851 -1.934 -0.407 1.00 44.13 N ATOM 19 CA THR A 2 3.450 -3.177 0.062 1.00 44.21 C ATOM 20 C THR A 2 3.294 -4.287 -0.971 1.00 42.22 C ATOM 21 O THR A 2 4.068 -5.243 -0.989 1.00 61.30 O ATOM 22 CB THR A 2 2.822 -3.636 1.391 1.00 24.33 C ATOM 23 OG1 THR A 2 3.550 -4.752 1.917 1.00 2.22 O ATOM 24 CG2 THR A 2 1.364 -4.022 1.196 1.00 20.40 C ATOM 0 H THR A 2 1.839 -1.973 -0.527 1.00 44.13 H new ATOM 0 HA THR A 2 4.510 -2.978 0.219 1.00 44.21 H new ATOM 0 HB THR A 2 2.870 -2.806 2.096 1.00 24.33 H new ATOM 0 HG1 THR A 2 3.146 -5.037 2.763 1.00 2.22 H new ATOM 0 HG21 THR A 2 0.942 -4.343 2.148 1.00 20.40 H new ATOM 0 HG22 THR A 2 0.807 -3.163 0.823 1.00 20.40 H new ATOM 0 HG23 THR A 2 1.297 -4.838 0.476 1.00 20.40 H new ATOM 32 N GLU A 3 2.289 -4.152 -1.830 1.00 72.15 N ATOM 33 CA GLU A 3 2.032 -5.145 -2.867 1.00 23.21 C ATOM 34 C GLU A 3 0.855 -4.726 -3.743 1.00 21.03 C ATOM 35 O GLU A 3 1.019 -4.453 -4.932 1.00 55.11 O ATOM 36 CB GLU A 3 1.753 -6.511 -2.237 1.00 75.41 C ATOM 37 CG GLU A 3 1.170 -7.522 -3.210 1.00 74.33 C ATOM 38 CD GLU A 3 1.199 -8.938 -2.668 1.00 64.22 C ATOM 39 OE1 GLU A 3 0.903 -9.121 -1.469 1.00 65.41 O ATOM 40 OE2 GLU A 3 1.519 -9.863 -3.444 1.00 72.23 O ATOM 0 H GLU A 3 1.640 -3.365 -1.829 1.00 72.15 H new ATOM 0 HA GLU A 3 2.921 -5.216 -3.494 1.00 23.21 H new ATOM 0 HB2 GLU A 3 2.681 -6.908 -1.826 1.00 75.41 H new ATOM 0 HB3 GLU A 3 1.064 -6.383 -1.403 1.00 75.41 H new ATOM 0 HG2 GLU A 3 0.141 -7.247 -3.441 1.00 74.33 H new ATOM 0 HG3 GLU A 3 1.728 -7.484 -4.146 1.00 74.33 H new ATOM 47 N TYR A 4 -0.331 -4.678 -3.146 1.00 63.21 N ATOM 48 CA TYR A 4 -1.536 -4.296 -3.871 1.00 54.44 C ATOM 49 C TYR A 4 -2.049 -2.939 -3.399 1.00 10.33 C ATOM 50 O TYR A 4 -2.779 -2.253 -4.115 1.00 1.01 O ATOM 51 CB TYR A 4 -2.624 -5.356 -3.690 1.00 10.31 C ATOM 52 CG TYR A 4 -2.693 -5.918 -2.288 1.00 73.32 C ATOM 53 CD1 TYR A 4 -3.102 -5.129 -1.221 1.00 12.43 C ATOM 54 CD2 TYR A 4 -2.351 -7.240 -2.032 1.00 22.34 C ATOM 55 CE1 TYR A 4 -3.166 -5.638 0.062 1.00 72.44 C ATOM 56 CE2 TYR A 4 -2.413 -7.759 -0.753 1.00 12.03 C ATOM 57 CZ TYR A 4 -2.821 -6.954 0.290 1.00 20.05 C ATOM 58 OH TYR A 4 -2.885 -7.466 1.566 1.00 23.02 O ATOM 0 H TYR A 4 -0.483 -4.899 -2.162 1.00 63.21 H new ATOM 0 HA TYR A 4 -1.284 -4.221 -4.929 1.00 54.44 H new ATOM 0 HB2 TYR A 4 -3.590 -4.921 -3.946 1.00 10.31 H new ATOM 0 HB3 TYR A 4 -2.446 -6.171 -4.391 1.00 10.31 H new ATOM 0 HD1 TYR A 4 -3.375 -4.099 -1.397 1.00 12.43 H new ATOM 0 HD2 TYR A 4 -2.031 -7.873 -2.847 1.00 22.34 H new ATOM 0 HE1 TYR A 4 -3.484 -5.010 0.881 1.00 72.44 H new ATOM 0 HE2 TYR A 4 -2.144 -8.789 -0.571 1.00 12.03 H new ATOM 0 HH TYR A 4 -2.611 -8.407 1.555 1.00 23.02 H new ATOM 68 N LYS A 5 -1.661 -2.557 -2.187 1.00 1.43 N ATOM 69 CA LYS A 5 -2.078 -1.281 -1.616 1.00 22.31 C ATOM 70 C LYS A 5 -1.571 -0.116 -2.459 1.00 42.14 C ATOM 71 O LYS A 5 -2.067 1.006 -2.349 1.00 0.14 O ATOM 72 CB LYS A 5 -1.562 -1.148 -0.181 1.00 73.41 C ATOM 73 CG LYS A 5 -2.397 -1.905 0.838 1.00 60.14 C ATOM 74 CD LYS A 5 -1.533 -2.487 1.944 1.00 35.12 C ATOM 75 CE LYS A 5 -2.279 -2.529 3.269 1.00 0.33 C ATOM 76 NZ LYS A 5 -1.355 -2.733 4.419 1.00 11.33 N ATOM 0 H LYS A 5 -1.058 -3.113 -1.581 1.00 1.43 H new ATOM 0 HA LYS A 5 -3.168 -1.254 -1.608 1.00 22.31 H new ATOM 0 HB2 LYS A 5 -0.535 -1.510 -0.138 1.00 73.41 H new ATOM 0 HB3 LYS A 5 -1.539 -0.093 0.092 1.00 73.41 H new ATOM 0 HG2 LYS A 5 -3.141 -1.235 1.270 1.00 60.14 H new ATOM 0 HG3 LYS A 5 -2.941 -2.707 0.340 1.00 60.14 H new ATOM 0 HD2 LYS A 5 -1.219 -3.494 1.670 1.00 35.12 H new ATOM 0 HD3 LYS A 5 -0.628 -1.889 2.053 1.00 35.12 H new ATOM 0 HE2 LYS A 5 -2.829 -1.598 3.406 1.00 0.33 H new ATOM 0 HE3 LYS A 5 -3.014 -3.333 3.247 1.00 0.33 H new ATOM 0 HZ1 LYS A 5 -1.901 -2.756 5.304 1.00 11.33 H new ATOM 0 HZ2 LYS A 5 -0.848 -3.634 4.302 1.00 11.33 H new ATOM 0 HZ3 LYS A 5 -0.669 -1.952 4.456 1.00 11.33 H new ATOM 90 N LEU A 6 -0.582 -0.389 -3.303 1.00 5.40 N ATOM 91 CA LEU A 6 -0.008 0.637 -4.167 1.00 52.32 C ATOM 92 C LEU A 6 -0.870 0.847 -5.408 1.00 44.44 C ATOM 93 O LEU A 6 -0.728 1.847 -6.114 1.00 22.55 O ATOM 94 CB LEU A 6 1.413 0.250 -4.579 1.00 22.45 C ATOM 95 CG LEU A 6 1.554 -1.062 -5.352 1.00 51.33 C ATOM 96 CD1 LEU A 6 1.724 -0.789 -6.839 1.00 14.22 C ATOM 97 CD2 LEU A 6 2.727 -1.872 -4.820 1.00 34.13 C ATOM 0 H LEU A 6 -0.161 -1.312 -3.408 1.00 5.40 H new ATOM 0 HA LEU A 6 0.025 1.571 -3.607 1.00 52.32 H new ATOM 0 HB2 LEU A 6 1.825 1.054 -5.189 1.00 22.45 H new ATOM 0 HB3 LEU A 6 2.026 0.186 -3.680 1.00 22.45 H new ATOM 0 HG LEU A 6 0.643 -1.644 -5.211 1.00 51.33 H new ATOM 0 HD11 LEU A 6 1.823 -1.734 -7.373 1.00 14.22 H new ATOM 0 HD12 LEU A 6 0.853 -0.251 -7.212 1.00 14.22 H new ATOM 0 HD13 LEU A 6 2.618 -0.187 -6.998 1.00 14.22 H new ATOM 0 HD21 LEU A 6 2.812 -2.802 -5.382 1.00 34.13 H new ATOM 0 HD22 LEU A 6 3.646 -1.297 -4.930 1.00 34.13 H new ATOM 0 HD23 LEU A 6 2.565 -2.098 -3.766 1.00 34.13 H new ATOM 109 N VAL A 7 -1.765 -0.100 -5.669 1.00 23.24 N ATOM 110 CA VAL A 7 -2.652 -0.018 -6.823 1.00 0.34 C ATOM 111 C VAL A 7 -4.104 0.149 -6.389 1.00 1.43 C ATOM 112 O VAL A 7 -4.775 1.103 -6.783 1.00 12.12 O ATOM 113 CB VAL A 7 -2.534 -1.270 -7.712 1.00 11.22 C ATOM 114 CG1 VAL A 7 -3.489 -1.178 -8.892 1.00 73.51 C ATOM 115 CG2 VAL A 7 -1.101 -1.452 -8.188 1.00 41.51 C ATOM 0 H VAL A 7 -1.895 -0.934 -5.096 1.00 23.24 H new ATOM 0 HA VAL A 7 -2.344 0.856 -7.397 1.00 0.34 H new ATOM 0 HB VAL A 7 -2.809 -2.143 -7.120 1.00 11.22 H new ATOM 0 HG11 VAL A 7 -3.392 -2.071 -9.509 1.00 73.51 H new ATOM 0 HG12 VAL A 7 -4.513 -1.099 -8.526 1.00 73.51 H new ATOM 0 HG13 VAL A 7 -3.248 -0.298 -9.488 1.00 73.51 H new ATOM 0 HG21 VAL A 7 -1.036 -2.341 -8.815 1.00 41.51 H new ATOM 0 HG22 VAL A 7 -0.795 -0.579 -8.764 1.00 41.51 H new ATOM 0 HG23 VAL A 7 -0.443 -1.567 -7.326 1.00 41.51 H new ATOM 125 N VAL A 8 -4.583 -0.785 -5.574 1.00 14.24 N ATOM 126 CA VAL A 8 -5.956 -0.741 -5.084 1.00 10.20 C ATOM 127 C VAL A 8 -6.192 0.493 -4.220 1.00 50.01 C ATOM 128 O VAL A 8 -7.090 1.290 -4.490 1.00 14.54 O ATOM 129 CB VAL A 8 -6.301 -2.000 -4.267 1.00 10.24 C ATOM 130 CG1 VAL A 8 -7.726 -1.921 -3.740 1.00 2.12 C ATOM 131 CG2 VAL A 8 -6.104 -3.252 -5.108 1.00 43.53 C ATOM 0 H VAL A 8 -4.041 -1.581 -5.239 1.00 14.24 H new ATOM 0 HA VAL A 8 -6.603 -0.697 -5.960 1.00 10.20 H new ATOM 0 HB VAL A 8 -5.626 -2.054 -3.413 1.00 10.24 H new ATOM 0 HG11 VAL A 8 -7.952 -2.819 -3.165 1.00 2.12 H new ATOM 0 HG12 VAL A 8 -7.829 -1.045 -3.100 1.00 2.12 H new ATOM 0 HG13 VAL A 8 -8.420 -1.842 -4.577 1.00 2.12 H new ATOM 0 HG21 VAL A 8 -6.352 -4.132 -4.514 1.00 43.53 H new ATOM 0 HG22 VAL A 8 -6.753 -3.209 -5.982 1.00 43.53 H new ATOM 0 HG23 VAL A 8 -5.065 -3.314 -5.431 1.00 43.53 H new ATOM 141 N VAL A 9 -5.379 0.645 -3.180 1.00 23.33 N ATOM 142 CA VAL A 9 -5.497 1.783 -2.276 1.00 33.30 C ATOM 143 C VAL A 9 -4.770 3.003 -2.830 1.00 70.41 C ATOM 144 O VAL A 9 -5.127 4.141 -2.530 1.00 33.12 O ATOM 145 CB VAL A 9 -4.934 1.453 -0.881 1.00 31.31 C ATOM 146 CG1 VAL A 9 -5.252 2.569 0.102 1.00 54.55 C ATOM 147 CG2 VAL A 9 -5.483 0.123 -0.386 1.00 15.31 C ATOM 0 H VAL A 9 -4.631 -0.006 -2.942 1.00 23.33 H new ATOM 0 HA VAL A 9 -6.560 2.007 -2.187 1.00 33.30 H new ATOM 0 HB VAL A 9 -3.850 1.367 -0.957 1.00 31.31 H new ATOM 0 HG11 VAL A 9 -4.846 2.317 1.082 1.00 54.55 H new ATOM 0 HG12 VAL A 9 -4.806 3.500 -0.248 1.00 54.55 H new ATOM 0 HG13 VAL A 9 -6.333 2.691 0.177 1.00 54.55 H new ATOM 0 HG21 VAL A 9 -5.075 -0.094 0.601 1.00 15.31 H new ATOM 0 HG22 VAL A 9 -6.570 0.178 -0.325 1.00 15.31 H new ATOM 0 HG23 VAL A 9 -5.198 -0.669 -1.079 1.00 15.31 H new ATOM 157 N GLY A 10 -3.746 2.756 -3.642 1.00 54.43 N ATOM 158 CA GLY A 10 -2.984 3.845 -4.226 1.00 75.34 C ATOM 159 C GLY A 10 -3.818 4.700 -5.159 1.00 41.55 C ATOM 160 O GLY A 10 -3.454 5.836 -5.462 1.00 1.42 O ATOM 0 H GLY A 10 -3.431 1.822 -3.906 1.00 54.43 H new ATOM 0 HA2 GLY A 10 -2.580 4.470 -3.429 1.00 75.34 H new ATOM 0 HA3 GLY A 10 -2.134 3.437 -4.774 1.00 75.34 H new ATOM 164 N ALA A 11 -4.939 4.154 -5.618 1.00 60.23 N ATOM 165 CA ALA A 11 -5.826 4.875 -6.522 1.00 73.02 C ATOM 166 C ALA A 11 -6.904 5.627 -5.749 1.00 53.12 C ATOM 167 O ALA A 11 -7.215 6.777 -6.057 1.00 4.10 O ATOM 168 CB ALA A 11 -6.461 3.914 -7.517 1.00 43.31 C ATOM 0 H ALA A 11 -5.255 3.214 -5.378 1.00 60.23 H new ATOM 0 HA ALA A 11 -5.231 5.606 -7.069 1.00 73.02 H new ATOM 0 HB1 ALA A 11 -7.121 4.466 -8.186 1.00 43.31 H new ATOM 0 HB2 ALA A 11 -5.680 3.425 -8.100 1.00 43.31 H new ATOM 0 HB3 ALA A 11 -7.037 3.161 -6.979 1.00 43.31 H new ATOM 174 N GLY A 12 -7.473 4.969 -4.743 1.00 50.14 N ATOM 175 CA GLY A 12 -8.511 5.591 -3.943 1.00 11.44 C ATOM 176 C GLY A 12 -8.652 4.950 -2.576 1.00 74.15 C ATOM 177 O GLY A 12 -8.378 5.580 -1.556 1.00 31.41 O ATOM 0 H GLY A 12 -7.233 4.016 -4.468 1.00 50.14 H new ATOM 0 HA2 GLY A 12 -8.287 6.651 -3.823 1.00 11.44 H new ATOM 0 HA3 GLY A 12 -9.462 5.525 -4.472 1.00 11.44 H new ATOM 181 N GLY A 13 -9.084 3.692 -2.556 1.00 44.25 N ATOM 182 CA GLY A 13 -9.255 2.987 -1.300 1.00 33.31 C ATOM 183 C GLY A 13 -10.623 2.344 -1.178 1.00 65.31 C ATOM 184 O GLY A 13 -11.451 2.776 -0.376 1.00 63.22 O ATOM 0 H GLY A 13 -9.318 3.150 -3.387 1.00 44.25 H new ATOM 0 HA2 GLY A 13 -8.487 2.219 -1.210 1.00 33.31 H new ATOM 0 HA3 GLY A 13 -9.109 3.682 -0.474 1.00 33.31 H new ATOM 188 N VAL A 14 -10.861 1.309 -1.977 1.00 74.41 N ATOM 189 CA VAL A 14 -12.138 0.605 -1.956 1.00 12.01 C ATOM 190 C VAL A 14 -12.287 -0.225 -0.686 1.00 14.55 C ATOM 191 O VAL A 14 -13.225 -0.032 0.087 1.00 20.25 O ATOM 192 CB VAL A 14 -12.291 -0.318 -3.179 1.00 41.05 C ATOM 193 CG1 VAL A 14 -13.655 -0.992 -3.173 1.00 45.24 C ATOM 194 CG2 VAL A 14 -12.080 0.465 -4.467 1.00 23.05 C ATOM 0 H VAL A 14 -10.186 0.939 -2.647 1.00 74.41 H new ATOM 0 HA VAL A 14 -12.918 1.365 -1.984 1.00 12.01 H new ATOM 0 HB VAL A 14 -11.528 -1.095 -3.123 1.00 41.05 H new ATOM 0 HG11 VAL A 14 -13.744 -1.640 -4.045 1.00 45.24 H new ATOM 0 HG12 VAL A 14 -13.763 -1.587 -2.266 1.00 45.24 H new ATOM 0 HG13 VAL A 14 -14.436 -0.233 -3.204 1.00 45.24 H new ATOM 0 HG21 VAL A 14 -12.192 -0.203 -5.321 1.00 23.05 H new ATOM 0 HG22 VAL A 14 -12.818 1.264 -4.532 1.00 23.05 H new ATOM 0 HG23 VAL A 14 -11.078 0.895 -4.471 1.00 23.05 H new ATOM 204 N GLY A 15 -11.355 -1.149 -0.476 1.00 1.13 N ATOM 205 CA GLY A 15 -11.400 -1.994 0.703 1.00 75.30 C ATOM 206 C GLY A 15 -11.644 -3.451 0.362 1.00 32.14 C ATOM 207 O GLY A 15 -12.254 -4.185 1.140 1.00 35.01 O ATOM 0 H GLY A 15 -10.569 -1.328 -1.101 1.00 1.13 H new ATOM 0 HA2 GLY A 15 -10.460 -1.904 1.247 1.00 75.30 H new ATOM 0 HA3 GLY A 15 -12.189 -1.643 1.368 1.00 75.30 H new ATOM 211 N LYS A 16 -11.168 -3.872 -0.804 1.00 40.05 N ATOM 212 CA LYS A 16 -11.337 -5.251 -1.248 1.00 51.41 C ATOM 213 C LYS A 16 -10.069 -6.061 -1.002 1.00 5.04 C ATOM 214 O LYS A 16 -10.114 -7.137 -0.406 1.00 31.13 O ATOM 215 CB LYS A 16 -11.699 -5.289 -2.735 1.00 3.04 C ATOM 216 CG LYS A 16 -12.816 -4.333 -3.114 1.00 11.54 C ATOM 217 CD LYS A 16 -14.082 -4.612 -2.321 1.00 1.53 C ATOM 218 CE LYS A 16 -14.601 -6.018 -2.576 1.00 72.14 C ATOM 219 NZ LYS A 16 -15.904 -6.261 -1.896 1.00 44.33 N ATOM 0 H LYS A 16 -10.661 -3.278 -1.460 1.00 40.05 H new ATOM 0 HA LYS A 16 -12.148 -5.695 -0.671 1.00 51.41 H new ATOM 0 HB2 LYS A 16 -10.812 -5.050 -3.322 1.00 3.04 H new ATOM 0 HB3 LYS A 16 -11.994 -6.304 -3.003 1.00 3.04 H new ATOM 0 HG2 LYS A 16 -12.494 -3.307 -2.937 1.00 11.54 H new ATOM 0 HG3 LYS A 16 -13.026 -4.422 -4.180 1.00 11.54 H new ATOM 0 HD2 LYS A 16 -13.882 -4.484 -1.257 1.00 1.53 H new ATOM 0 HD3 LYS A 16 -14.849 -3.886 -2.590 1.00 1.53 H new ATOM 0 HE2 LYS A 16 -14.717 -6.173 -3.649 1.00 72.14 H new ATOM 0 HE3 LYS A 16 -13.868 -6.745 -2.226 1.00 72.14 H new ATOM 0 HZ1 LYS A 16 -16.224 -7.230 -2.095 1.00 44.33 H new ATOM 0 HZ2 LYS A 16 -15.788 -6.138 -0.870 1.00 44.33 H new ATOM 0 HZ3 LYS A 16 -16.611 -5.584 -2.248 1.00 44.33 H new ATOM 233 N SER A 17 -8.938 -5.536 -1.463 1.00 24.34 N ATOM 234 CA SER A 17 -7.657 -6.213 -1.294 1.00 3.51 C ATOM 235 C SER A 17 -7.337 -6.410 0.185 1.00 51.42 C ATOM 236 O SER A 17 -6.525 -7.261 0.548 1.00 34.43 O ATOM 237 CB SER A 17 -6.540 -5.411 -1.966 1.00 75.03 C ATOM 238 OG SER A 17 -5.562 -6.270 -2.525 1.00 43.24 O ATOM 0 H SER A 17 -8.883 -4.645 -1.956 1.00 24.34 H new ATOM 0 HA SER A 17 -7.727 -7.193 -1.767 1.00 3.51 H new ATOM 0 HB2 SER A 17 -6.962 -4.778 -2.747 1.00 75.03 H new ATOM 0 HB3 SER A 17 -6.073 -4.749 -1.236 1.00 75.03 H new ATOM 0 HG SER A 17 -4.761 -6.265 -1.960 1.00 43.24 H new ATOM 244 N HIS A 18 -7.981 -5.615 1.034 1.00 33.40 N ATOM 245 CA HIS A 18 -7.767 -5.702 2.474 1.00 0.12 C ATOM 246 C HIS A 18 -7.967 -7.131 2.968 1.00 30.44 C ATOM 247 O HIS A 18 -7.373 -7.543 3.965 1.00 34.41 O ATOM 248 CB HIS A 18 -8.718 -4.758 3.210 1.00 0.43 C ATOM 249 CG HIS A 18 -8.350 -3.312 3.075 1.00 74.01 C ATOM 250 ND1 HIS A 18 -7.782 -2.783 1.935 1.00 75.51 N ATOM 251 CD2 HIS A 18 -8.474 -2.282 3.944 1.00 14.11 C ATOM 252 CE1 HIS A 18 -7.571 -1.491 2.109 1.00 34.15 C ATOM 253 NE2 HIS A 18 -7.983 -1.161 3.320 1.00 30.54 N ATOM 0 H HIS A 18 -8.655 -4.904 0.750 1.00 33.40 H new ATOM 0 HA HIS A 18 -6.739 -5.405 2.682 1.00 0.12 H new ATOM 0 HB2 HIS A 18 -9.729 -4.904 2.829 1.00 0.43 H new ATOM 0 HB3 HIS A 18 -8.734 -5.023 4.267 1.00 0.43 H new ATOM 0 HD2 HIS A 18 -8.883 -2.332 4.942 1.00 14.11 H new ATOM 0 HE1 HIS A 18 -7.136 -0.819 1.385 1.00 34.15 H new ATOM 0 HE2 HIS A 18 -7.943 -0.226 3.726 1.00 30.54 H new ATOM 261 N VAL A 19 -8.808 -7.883 2.265 1.00 23.50 N ATOM 262 CA VAL A 19 -9.086 -9.267 2.632 1.00 41.11 C ATOM 263 C VAL A 19 -7.795 -10.057 2.816 1.00 10.35 C ATOM 264 O VAL A 19 -7.737 -10.993 3.613 1.00 32.32 O ATOM 265 CB VAL A 19 -9.955 -9.965 1.569 1.00 23.52 C ATOM 266 CG1 VAL A 19 -10.203 -11.417 1.952 1.00 40.51 C ATOM 267 CG2 VAL A 19 -11.269 -9.222 1.383 1.00 21.24 C ATOM 0 H VAL A 19 -9.309 -7.557 1.438 1.00 23.50 H new ATOM 0 HA VAL A 19 -9.630 -9.241 3.576 1.00 41.11 H new ATOM 0 HB VAL A 19 -9.419 -9.951 0.620 1.00 23.52 H new ATOM 0 HG11 VAL A 19 -10.819 -11.894 1.190 1.00 40.51 H new ATOM 0 HG12 VAL A 19 -9.250 -11.941 2.029 1.00 40.51 H new ATOM 0 HG13 VAL A 19 -10.718 -11.457 2.912 1.00 40.51 H new ATOM 0 HG21 VAL A 19 -11.870 -9.729 0.628 1.00 21.24 H new ATOM 0 HG22 VAL A 19 -11.813 -9.203 2.327 1.00 21.24 H new ATOM 0 HG23 VAL A 19 -11.067 -8.201 1.060 1.00 21.24 H new ATOM 277 N TRP A 20 -6.762 -9.672 2.076 1.00 71.33 N ATOM 278 CA TRP A 20 -5.470 -10.345 2.158 1.00 14.31 C ATOM 279 C TRP A 20 -4.612 -9.740 3.264 1.00 64.45 C ATOM 280 O TRP A 20 -4.712 -8.550 3.561 1.00 31.02 O ATOM 281 CB TRP A 20 -4.738 -10.253 0.818 1.00 10.34 C ATOM 282 CG TRP A 20 -5.549 -10.754 -0.338 1.00 32.33 C ATOM 283 CD1 TRP A 20 -6.399 -10.026 -1.120 1.00 13.22 C ATOM 284 CD2 TRP A 20 -5.588 -12.094 -0.840 1.00 62.51 C ATOM 285 NE1 TRP A 20 -6.964 -10.832 -2.078 1.00 71.42 N ATOM 286 CE2 TRP A 20 -6.482 -12.106 -1.929 1.00 1.34 C ATOM 287 CE3 TRP A 20 -4.953 -13.285 -0.478 1.00 64.30 C ATOM 288 CZ2 TRP A 20 -6.756 -13.262 -2.655 1.00 5.23 C ATOM 289 CZ3 TRP A 20 -5.226 -14.432 -1.200 1.00 5.25 C ATOM 290 CH2 TRP A 20 -6.120 -14.414 -2.278 1.00 43.52 C ATOM 0 H TRP A 20 -6.793 -8.898 1.413 1.00 71.33 H new ATOM 0 HA TRP A 20 -5.648 -11.394 2.394 1.00 14.31 H new ATOM 0 HB2 TRP A 20 -4.460 -9.215 0.635 1.00 10.34 H new ATOM 0 HB3 TRP A 20 -3.812 -10.825 0.878 1.00 10.34 H new ATOM 0 HD1 TRP A 20 -6.598 -8.971 -1.003 1.00 13.22 H new ATOM 0 HE1 TRP A 20 -7.634 -10.531 -2.786 1.00 71.42 H new ATOM 0 HE3 TRP A 20 -4.261 -13.309 0.351 1.00 64.30 H new ATOM 0 HZ2 TRP A 20 -7.446 -13.250 -3.486 1.00 5.23 H new ATOM 0 HZ3 TRP A 20 -4.741 -15.358 -0.928 1.00 5.25 H new ATOM 0 HH2 TRP A 20 -6.311 -15.327 -2.822 1.00 43.52 H new