USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=6 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 -169:sc= 0 (180deg=-0.112) USER MOD Single : A 1 MET N :NH3+ -158:sc= -2.05 (180deg=-3.52!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 0:sc= -0.728 USER MOD Single : A 5 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000796) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -140:sc= -0.0231 USER MOD Single : A 18 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.246 -0.060 0.061 1.00 21.44 N ATOM 2 CA MET A 1 2.021 -0.002 -1.172 1.00 42.25 C ATOM 3 C MET A 1 3.098 -1.082 -1.190 1.00 72.30 C ATOM 4 O MET A 1 4.282 -0.791 -1.364 1.00 73.53 O ATOM 5 CB MET A 1 2.664 1.377 -1.331 1.00 51.51 C ATOM 6 CG MET A 1 3.283 1.605 -2.700 1.00 43.44 C ATOM 7 SD MET A 1 4.561 2.878 -2.682 1.00 33.12 S ATOM 8 CE MET A 1 3.633 4.280 -2.064 1.00 72.04 C ATOM 0 H1 MET A 1 0.323 0.397 -0.087 1.00 21.44 H new ATOM 0 H2 MET A 1 1.101 -1.053 0.334 1.00 21.44 H new ATOM 0 H3 MET A 1 1.760 0.435 0.818 1.00 21.44 H new ATOM 0 HA MET A 1 1.342 -0.177 -2.006 1.00 42.25 H new ATOM 0 HB2 MET A 1 1.910 2.143 -1.150 1.00 51.51 H new ATOM 0 HB3 MET A 1 3.433 1.500 -0.569 1.00 51.51 H new ATOM 0 HG2 MET A 1 3.712 0.670 -3.061 1.00 43.44 H new ATOM 0 HG3 MET A 1 2.502 1.890 -3.405 1.00 43.44 H new ATOM 0 HE1 MET A 1 4.225 5.188 -2.179 1.00 72.04 H new ATOM 0 HE2 MET A 1 2.705 4.379 -2.627 1.00 72.04 H new ATOM 0 HE3 MET A 1 3.403 4.128 -1.009 1.00 72.04 H new ATOM 18 N THR A 2 2.680 -2.331 -1.008 1.00 73.21 N ATOM 19 CA THR A 2 3.608 -3.455 -1.002 1.00 1.44 C ATOM 20 C THR A 2 3.289 -4.438 -2.122 1.00 43.20 C ATOM 21 O THR A 2 4.178 -5.115 -2.637 1.00 45.31 O ATOM 22 CB THR A 2 3.577 -4.201 0.345 1.00 22.24 C ATOM 23 OG1 THR A 2 4.649 -5.149 0.405 1.00 73.22 O ATOM 24 CG2 THR A 2 2.249 -4.917 0.537 1.00 73.22 C ATOM 0 H THR A 2 1.704 -2.589 -0.863 1.00 73.21 H new ATOM 0 HA THR A 2 4.605 -3.043 -1.158 1.00 1.44 H new ATOM 0 HB THR A 2 3.695 -3.468 1.143 1.00 22.24 H new ATOM 0 HG1 THR A 2 4.623 -5.618 1.265 1.00 73.22 H new ATOM 0 HG21 THR A 2 2.251 -5.437 1.495 1.00 73.22 H new ATOM 0 HG22 THR A 2 1.438 -4.189 0.520 1.00 73.22 H new ATOM 0 HG23 THR A 2 2.105 -5.639 -0.267 1.00 73.22 H new ATOM 32 N GLU A 3 2.015 -4.510 -2.495 1.00 23.41 N ATOM 33 CA GLU A 3 1.581 -5.412 -3.555 1.00 74.02 C ATOM 34 C GLU A 3 0.323 -4.883 -4.238 1.00 14.32 C ATOM 35 O GLU A 3 0.345 -4.528 -5.417 1.00 24.03 O ATOM 36 CB GLU A 3 1.318 -6.810 -2.991 1.00 1.22 C ATOM 37 CG GLU A 3 0.569 -7.722 -3.948 1.00 11.22 C ATOM 38 CD GLU A 3 0.617 -9.177 -3.525 1.00 20.22 C ATOM 39 OE1 GLU A 3 -0.084 -9.536 -2.555 1.00 41.03 O ATOM 40 OE2 GLU A 3 1.355 -9.957 -4.162 1.00 42.22 O ATOM 0 H GLU A 3 1.267 -3.955 -2.079 1.00 23.41 H new ATOM 0 HA GLU A 3 2.379 -5.471 -4.295 1.00 74.02 H new ATOM 0 HB2 GLU A 3 2.270 -7.273 -2.732 1.00 1.22 H new ATOM 0 HB3 GLU A 3 0.746 -6.718 -2.068 1.00 1.22 H new ATOM 0 HG2 GLU A 3 -0.470 -7.400 -4.012 1.00 11.22 H new ATOM 0 HG3 GLU A 3 0.995 -7.624 -4.946 1.00 11.22 H new ATOM 47 N TYR A 4 -0.773 -4.833 -3.489 1.00 32.03 N ATOM 48 CA TYR A 4 -2.042 -4.350 -4.021 1.00 62.22 C ATOM 49 C TYR A 4 -2.418 -3.009 -3.400 1.00 51.40 C ATOM 50 O TYR A 4 -3.197 -2.244 -3.969 1.00 51.41 O ATOM 51 CB TYR A 4 -3.149 -5.373 -3.763 1.00 55.02 C ATOM 52 CG TYR A 4 -3.062 -6.030 -2.404 1.00 74.12 C ATOM 53 CD1 TYR A 4 -3.286 -5.302 -1.243 1.00 14.54 C ATOM 54 CD2 TYR A 4 -2.757 -7.380 -2.282 1.00 70.11 C ATOM 55 CE1 TYR A 4 -3.207 -5.898 0.001 1.00 51.31 C ATOM 56 CE2 TYR A 4 -2.677 -7.985 -1.043 1.00 20.04 C ATOM 57 CZ TYR A 4 -2.902 -7.240 0.096 1.00 53.42 C ATOM 58 OH TYR A 4 -2.824 -7.838 1.333 1.00 42.53 O ATOM 0 H TYR A 4 -0.808 -5.121 -2.511 1.00 32.03 H new ATOM 0 HA TYR A 4 -1.927 -4.212 -5.096 1.00 62.22 H new ATOM 0 HB2 TYR A 4 -4.117 -4.880 -3.858 1.00 55.02 H new ATOM 0 HB3 TYR A 4 -3.107 -6.143 -4.533 1.00 55.02 H new ATOM 0 HD1 TYR A 4 -3.526 -4.251 -1.314 1.00 14.54 H new ATOM 0 HD2 TYR A 4 -2.579 -7.966 -3.171 1.00 70.11 H new ATOM 0 HE1 TYR A 4 -3.383 -5.317 0.894 1.00 51.31 H new ATOM 0 HE2 TYR A 4 -2.440 -9.036 -0.966 1.00 20.04 H new ATOM 0 HH TYR A 4 -3.011 -7.174 2.030 1.00 42.53 H new ATOM 68 N LYS A 5 -1.858 -2.729 -2.228 1.00 33.11 N ATOM 69 CA LYS A 5 -2.131 -1.480 -1.527 1.00 55.24 C ATOM 70 C LYS A 5 -1.660 -0.282 -2.346 1.00 60.55 C ATOM 71 O LYS A 5 -2.063 0.854 -2.093 1.00 24.44 O ATOM 72 CB LYS A 5 -1.445 -1.477 -0.160 1.00 32.54 C ATOM 73 CG LYS A 5 -2.129 -2.366 0.865 1.00 10.45 C ATOM 74 CD LYS A 5 -1.128 -2.970 1.836 1.00 70.33 C ATOM 75 CE LYS A 5 -0.542 -1.915 2.762 1.00 72.34 C ATOM 76 NZ LYS A 5 -1.496 -1.531 3.839 1.00 60.32 N ATOM 0 H LYS A 5 -1.211 -3.351 -1.743 1.00 33.11 H new ATOM 0 HA LYS A 5 -3.209 -1.401 -1.386 1.00 55.24 H new ATOM 0 HB2 LYS A 5 -0.412 -1.804 -0.280 1.00 32.54 H new ATOM 0 HB3 LYS A 5 -1.414 -0.456 0.220 1.00 32.54 H new ATOM 0 HG2 LYS A 5 -2.867 -1.785 1.417 1.00 10.45 H new ATOM 0 HG3 LYS A 5 -2.668 -3.164 0.354 1.00 10.45 H new ATOM 0 HD2 LYS A 5 -1.616 -3.744 2.428 1.00 70.33 H new ATOM 0 HD3 LYS A 5 -0.325 -3.453 1.279 1.00 70.33 H new ATOM 0 HE2 LYS A 5 0.377 -2.294 3.209 1.00 72.34 H new ATOM 0 HE3 LYS A 5 -0.274 -1.032 2.182 1.00 72.34 H new ATOM 0 HZ1 LYS A 5 -1.053 -0.823 4.459 1.00 60.32 H new ATOM 0 HZ2 LYS A 5 -2.356 -1.130 3.414 1.00 60.32 H new ATOM 0 HZ3 LYS A 5 -1.746 -2.372 4.398 1.00 60.32 H new ATOM 90 N LEU A 6 -0.806 -0.544 -3.330 1.00 53.21 N ATOM 91 CA LEU A 6 -0.281 0.513 -4.188 1.00 71.32 C ATOM 92 C LEU A 6 -1.259 0.837 -5.313 1.00 64.34 C ATOM 93 O LEU A 6 -1.129 1.859 -5.988 1.00 21.44 O ATOM 94 CB LEU A 6 1.069 0.097 -4.774 1.00 62.33 C ATOM 95 CG LEU A 6 1.063 -1.157 -5.649 1.00 64.33 C ATOM 96 CD1 LEU A 6 1.081 -0.780 -7.123 1.00 21.35 C ATOM 97 CD2 LEU A 6 2.249 -2.049 -5.311 1.00 30.31 C ATOM 0 H LEU A 6 -0.463 -1.478 -3.553 1.00 53.21 H new ATOM 0 HA LEU A 6 -0.146 1.408 -3.580 1.00 71.32 H new ATOM 0 HB2 LEU A 6 1.457 0.926 -5.365 1.00 62.33 H new ATOM 0 HB3 LEU A 6 1.766 -0.062 -3.951 1.00 62.33 H new ATOM 0 HG LEU A 6 0.147 -1.712 -5.448 1.00 64.33 H new ATOM 0 HD11 LEU A 6 1.076 -1.685 -7.730 1.00 21.35 H new ATOM 0 HD12 LEU A 6 0.200 -0.182 -7.356 1.00 21.35 H new ATOM 0 HD13 LEU A 6 1.979 -0.202 -7.340 1.00 21.35 H new ATOM 0 HD21 LEU A 6 2.229 -2.937 -5.943 1.00 30.31 H new ATOM 0 HD22 LEU A 6 3.176 -1.502 -5.483 1.00 30.31 H new ATOM 0 HD23 LEU A 6 2.193 -2.348 -4.264 1.00 30.31 H new ATOM 109 N VAL A 7 -2.239 -0.040 -5.510 1.00 3.54 N ATOM 110 CA VAL A 7 -3.241 0.155 -6.551 1.00 22.33 C ATOM 111 C VAL A 7 -4.628 0.347 -5.949 1.00 13.00 C ATOM 112 O VAL A 7 -5.284 1.362 -6.185 1.00 72.33 O ATOM 113 CB VAL A 7 -3.276 -1.038 -7.525 1.00 15.22 C ATOM 114 CG1 VAL A 7 -4.340 -0.825 -8.591 1.00 13.00 C ATOM 115 CG2 VAL A 7 -1.910 -1.249 -8.158 1.00 43.24 C ATOM 0 H VAL A 7 -2.360 -0.892 -4.962 1.00 3.54 H new ATOM 0 HA VAL A 7 -2.959 1.054 -7.099 1.00 22.33 H new ATOM 0 HB VAL A 7 -3.533 -1.936 -6.963 1.00 15.22 H new ATOM 0 HG11 VAL A 7 -4.350 -1.678 -9.270 1.00 13.00 H new ATOM 0 HG12 VAL A 7 -5.316 -0.727 -8.116 1.00 13.00 H new ATOM 0 HG13 VAL A 7 -4.117 0.083 -9.152 1.00 13.00 H new ATOM 0 HG21 VAL A 7 -1.953 -2.096 -8.843 1.00 43.24 H new ATOM 0 HG22 VAL A 7 -1.621 -0.353 -8.707 1.00 43.24 H new ATOM 0 HG23 VAL A 7 -1.175 -1.450 -7.379 1.00 43.24 H new ATOM 125 N VAL A 8 -5.070 -0.634 -5.169 1.00 33.42 N ATOM 126 CA VAL A 8 -6.380 -0.573 -4.531 1.00 21.01 C ATOM 127 C VAL A 8 -6.427 0.528 -3.478 1.00 12.40 C ATOM 128 O VAL A 8 -7.228 1.459 -3.573 1.00 5.11 O ATOM 129 CB VAL A 8 -6.746 -1.915 -3.871 1.00 20.55 C ATOM 130 CG1 VAL A 8 -8.107 -1.826 -3.197 1.00 40.03 C ATOM 131 CG2 VAL A 8 -6.723 -3.038 -4.897 1.00 44.33 C ATOM 0 H VAL A 8 -4.540 -1.481 -4.963 1.00 33.42 H new ATOM 0 HA VAL A 8 -7.104 -0.353 -5.315 1.00 21.01 H new ATOM 0 HB VAL A 8 -6.002 -2.137 -3.106 1.00 20.55 H new ATOM 0 HG11 VAL A 8 -8.348 -2.784 -2.736 1.00 40.03 H new ATOM 0 HG12 VAL A 8 -8.084 -1.051 -2.431 1.00 40.03 H new ATOM 0 HG13 VAL A 8 -8.866 -1.580 -3.940 1.00 40.03 H new ATOM 0 HG21 VAL A 8 -6.984 -3.979 -4.413 1.00 44.33 H new ATOM 0 HG22 VAL A 8 -7.443 -2.824 -5.687 1.00 44.33 H new ATOM 0 HG23 VAL A 8 -5.725 -3.117 -5.328 1.00 44.33 H new ATOM 141 N VAL A 9 -5.564 0.417 -2.474 1.00 23.15 N ATOM 142 CA VAL A 9 -5.505 1.404 -1.402 1.00 53.34 C ATOM 143 C VAL A 9 -4.859 2.699 -1.883 1.00 32.11 C ATOM 144 O VAL A 9 -5.110 3.771 -1.335 1.00 13.14 O ATOM 145 CB VAL A 9 -4.720 0.871 -0.190 1.00 21.15 C ATOM 146 CG1 VAL A 9 -4.853 1.820 0.992 1.00 24.40 C ATOM 147 CG2 VAL A 9 -5.197 -0.525 0.181 1.00 24.41 C ATOM 0 H VAL A 9 -4.895 -0.347 -2.380 1.00 23.15 H new ATOM 0 HA VAL A 9 -6.533 1.604 -1.099 1.00 53.34 H new ATOM 0 HB VAL A 9 -3.666 0.811 -0.460 1.00 21.15 H new ATOM 0 HG11 VAL A 9 -4.292 1.427 1.839 1.00 24.40 H new ATOM 0 HG12 VAL A 9 -4.459 2.799 0.719 1.00 24.40 H new ATOM 0 HG13 VAL A 9 -5.904 1.915 1.266 1.00 24.40 H new ATOM 0 HG21 VAL A 9 -4.631 -0.887 1.040 1.00 24.41 H new ATOM 0 HG22 VAL A 9 -6.257 -0.492 0.432 1.00 24.41 H new ATOM 0 HG23 VAL A 9 -5.045 -1.198 -0.663 1.00 24.41 H new ATOM 157 N GLY A 10 -4.025 2.591 -2.913 1.00 21.03 N ATOM 158 CA GLY A 10 -3.355 3.761 -3.451 1.00 34.33 C ATOM 159 C GLY A 10 -4.329 4.783 -4.003 1.00 63.24 C ATOM 160 O GLY A 10 -3.980 5.950 -4.181 1.00 22.53 O ATOM 0 H GLY A 10 -3.801 1.715 -3.384 1.00 21.03 H new ATOM 0 HA2 GLY A 10 -2.753 4.223 -2.669 1.00 34.33 H new ATOM 0 HA3 GLY A 10 -2.670 3.453 -4.241 1.00 34.33 H new ATOM 164 N ALA A 11 -5.553 4.344 -4.278 1.00 63.10 N ATOM 165 CA ALA A 11 -6.579 5.229 -4.814 1.00 14.23 C ATOM 166 C ALA A 11 -7.403 5.856 -3.694 1.00 21.24 C ATOM 167 O ALA A 11 -7.817 7.011 -3.786 1.00 22.45 O ATOM 168 CB ALA A 11 -7.483 4.470 -5.774 1.00 24.40 C ATOM 0 H ALA A 11 -5.858 3.381 -4.138 1.00 63.10 H new ATOM 0 HA ALA A 11 -6.082 6.032 -5.358 1.00 14.23 H new ATOM 0 HB1 ALA A 11 -8.245 5.144 -6.166 1.00 24.40 H new ATOM 0 HB2 ALA A 11 -6.889 4.075 -6.598 1.00 24.40 H new ATOM 0 HB3 ALA A 11 -7.964 3.647 -5.246 1.00 24.40 H new ATOM 174 N GLY A 12 -7.638 5.085 -2.636 1.00 1.34 N ATOM 175 CA GLY A 12 -8.412 5.582 -1.513 1.00 40.32 C ATOM 176 C GLY A 12 -9.080 4.469 -0.731 1.00 72.24 C ATOM 177 O GLY A 12 -9.426 4.642 0.436 1.00 34.14 O ATOM 0 H GLY A 12 -7.306 4.126 -2.537 1.00 1.34 H new ATOM 0 HA2 GLY A 12 -7.759 6.148 -0.848 1.00 40.32 H new ATOM 0 HA3 GLY A 12 -9.172 6.273 -1.877 1.00 40.32 H new ATOM 181 N GLY A 13 -9.264 3.321 -1.378 1.00 2.43 N ATOM 182 CA GLY A 13 -9.896 2.193 -0.720 1.00 73.34 C ATOM 183 C GLY A 13 -11.036 1.612 -1.534 1.00 0.11 C ATOM 184 O GLY A 13 -12.173 2.074 -1.440 1.00 73.25 O ATOM 0 H GLY A 13 -8.987 3.153 -2.345 1.00 2.43 H new ATOM 0 HA2 GLY A 13 -9.151 1.418 -0.538 1.00 73.34 H new ATOM 0 HA3 GLY A 13 -10.272 2.508 0.253 1.00 73.34 H new ATOM 188 N VAL A 14 -10.731 0.597 -2.336 1.00 72.02 N ATOM 189 CA VAL A 14 -11.739 -0.047 -3.170 1.00 63.33 C ATOM 190 C VAL A 14 -12.445 -1.167 -2.414 1.00 3.34 C ATOM 191 O VAL A 14 -13.613 -1.459 -2.664 1.00 71.02 O ATOM 192 CB VAL A 14 -11.117 -0.624 -4.456 1.00 74.12 C ATOM 193 CG1 VAL A 14 -12.204 -1.121 -5.398 1.00 3.10 C ATOM 194 CG2 VAL A 14 -10.244 0.417 -5.139 1.00 3.41 C ATOM 0 H VAL A 14 -9.794 0.203 -2.426 1.00 72.02 H new ATOM 0 HA VAL A 14 -12.465 0.720 -3.438 1.00 63.33 H new ATOM 0 HB VAL A 14 -10.487 -1.472 -4.186 1.00 74.12 H new ATOM 0 HG11 VAL A 14 -11.746 -1.525 -6.301 1.00 3.10 H new ATOM 0 HG12 VAL A 14 -12.784 -1.901 -4.905 1.00 3.10 H new ATOM 0 HG13 VAL A 14 -12.861 -0.293 -5.664 1.00 3.10 H new ATOM 0 HG21 VAL A 14 -9.813 -0.008 -6.045 1.00 3.41 H new ATOM 0 HG22 VAL A 14 -10.849 1.286 -5.398 1.00 3.41 H new ATOM 0 HG23 VAL A 14 -9.444 0.720 -4.464 1.00 3.41 H new ATOM 204 N GLY A 15 -11.726 -1.791 -1.485 1.00 13.33 N ATOM 205 CA GLY A 15 -12.300 -2.871 -0.705 1.00 34.44 C ATOM 206 C GLY A 15 -11.623 -4.201 -0.969 1.00 63.14 C ATOM 207 O GLY A 15 -12.202 -5.261 -0.729 1.00 43.32 O ATOM 0 H GLY A 15 -10.757 -1.567 -1.259 1.00 13.33 H new ATOM 0 HA2 GLY A 15 -12.221 -2.631 0.355 1.00 34.44 H new ATOM 0 HA3 GLY A 15 -13.362 -2.956 -0.934 1.00 34.44 H new ATOM 211 N LYS A 16 -10.392 -4.147 -1.468 1.00 31.33 N ATOM 212 CA LYS A 16 -9.634 -5.356 -1.766 1.00 64.25 C ATOM 213 C LYS A 16 -8.626 -5.653 -0.661 1.00 22.43 C ATOM 214 O LYS A 16 -8.725 -6.671 0.025 1.00 3.32 O ATOM 215 CB LYS A 16 -8.908 -5.210 -3.106 1.00 54.12 C ATOM 216 CG LYS A 16 -9.828 -4.849 -4.260 1.00 34.34 C ATOM 217 CD LYS A 16 -10.605 -6.059 -4.753 1.00 4.10 C ATOM 218 CE LYS A 16 -11.992 -6.122 -4.132 1.00 63.13 C ATOM 219 NZ LYS A 16 -12.997 -5.381 -4.944 1.00 23.04 N ATOM 0 H LYS A 16 -9.899 -3.278 -1.674 1.00 31.33 H new ATOM 0 HA LYS A 16 -10.335 -6.188 -1.827 1.00 64.25 H new ATOM 0 HB2 LYS A 16 -8.139 -4.443 -3.012 1.00 54.12 H new ATOM 0 HB3 LYS A 16 -8.398 -6.145 -3.337 1.00 54.12 H new ATOM 0 HG2 LYS A 16 -10.524 -4.073 -3.942 1.00 34.34 H new ATOM 0 HG3 LYS A 16 -9.240 -4.434 -5.079 1.00 34.34 H new ATOM 0 HD2 LYS A 16 -10.693 -6.019 -5.839 1.00 4.10 H new ATOM 0 HD3 LYS A 16 -10.055 -6.969 -4.511 1.00 4.10 H new ATOM 0 HE2 LYS A 16 -12.300 -7.163 -4.035 1.00 63.13 H new ATOM 0 HE3 LYS A 16 -11.959 -5.704 -3.126 1.00 63.13 H new ATOM 0 HZ1 LYS A 16 -13.929 -5.448 -4.488 1.00 23.04 H new ATOM 0 HZ2 LYS A 16 -12.717 -4.382 -5.016 1.00 23.04 H new ATOM 0 HZ3 LYS A 16 -13.047 -5.795 -5.897 1.00 23.04 H new ATOM 233 N SER A 17 -7.658 -4.758 -0.492 1.00 64.44 N ATOM 234 CA SER A 17 -6.630 -4.926 0.529 1.00 75.40 C ATOM 235 C SER A 17 -7.259 -5.189 1.894 1.00 55.11 C ATOM 236 O SER A 17 -6.678 -5.872 2.738 1.00 43.24 O ATOM 237 CB SER A 17 -5.740 -3.684 0.596 1.00 63.44 C ATOM 238 OG SER A 17 -4.896 -3.723 1.733 1.00 4.43 O ATOM 0 H SER A 17 -7.564 -3.909 -1.049 1.00 64.44 H new ATOM 0 HA SER A 17 -6.020 -5.787 0.257 1.00 75.40 H new ATOM 0 HB2 SER A 17 -5.135 -3.617 -0.308 1.00 63.44 H new ATOM 0 HB3 SER A 17 -6.361 -2.789 0.631 1.00 63.44 H new ATOM 0 HG SER A 17 -4.837 -2.828 2.127 1.00 4.43 H new ATOM 244 N HIS A 18 -8.452 -4.641 2.104 1.00 33.21 N ATOM 245 CA HIS A 18 -9.162 -4.816 3.366 1.00 11.23 C ATOM 246 C HIS A 18 -9.289 -6.295 3.718 1.00 3.13 C ATOM 247 O HIS A 18 -9.356 -6.661 4.892 1.00 54.22 O ATOM 248 CB HIS A 18 -10.549 -4.178 3.288 1.00 13.31 C ATOM 249 CG HIS A 18 -10.520 -2.680 3.280 1.00 33.23 C ATOM 250 ND1 HIS A 18 -9.389 -1.951 2.980 1.00 30.03 N ATOM 251 CD2 HIS A 18 -11.493 -1.775 3.536 1.00 10.53 C ATOM 252 CE1 HIS A 18 -9.667 -0.662 3.054 1.00 43.41 C ATOM 253 NE2 HIS A 18 -10.937 -0.527 3.389 1.00 33.51 N ATOM 0 H HIS A 18 -8.947 -4.072 1.417 1.00 33.21 H new ATOM 0 HA HIS A 18 -8.587 -4.322 4.149 1.00 11.23 H new ATOM 0 HB2 HIS A 18 -11.051 -4.528 2.386 1.00 13.31 H new ATOM 0 HB3 HIS A 18 -11.144 -4.517 4.136 1.00 13.31 H new ATOM 0 HD2 HIS A 18 -12.516 -1.993 3.806 1.00 10.53 H new ATOM 0 HE1 HIS A 18 -8.973 0.145 2.871 1.00 43.41 H new ATOM 0 HE2 HIS A 18 -11.426 0.359 3.518 1.00 33.51 H new ATOM 261 N VAL A 19 -9.321 -7.141 2.694 1.00 62.51 N ATOM 262 CA VAL A 19 -9.439 -8.581 2.895 1.00 50.30 C ATOM 263 C VAL A 19 -8.099 -9.193 3.285 1.00 5.15 C ATOM 264 O VAL A 19 -7.987 -9.867 4.310 1.00 54.32 O ATOM 265 CB VAL A 19 -9.962 -9.283 1.628 1.00 32.31 C ATOM 266 CG1 VAL A 19 -10.061 -10.785 1.852 1.00 43.41 C ATOM 267 CG2 VAL A 19 -11.309 -8.708 1.218 1.00 52.41 C ATOM 0 H VAL A 19 -9.267 -6.855 1.716 1.00 62.51 H new ATOM 0 HA VAL A 19 -10.153 -8.730 3.705 1.00 50.30 H new ATOM 0 HB VAL A 19 -9.255 -9.106 0.818 1.00 32.31 H new ATOM 0 HG11 VAL A 19 -10.432 -11.264 0.946 1.00 43.41 H new ATOM 0 HG12 VAL A 19 -9.076 -11.182 2.095 1.00 43.41 H new ATOM 0 HG13 VAL A 19 -10.746 -10.986 2.676 1.00 43.41 H new ATOM 0 HG21 VAL A 19 -11.664 -9.216 0.321 1.00 52.41 H new ATOM 0 HG22 VAL A 19 -12.027 -8.853 2.025 1.00 52.41 H new ATOM 0 HG23 VAL A 19 -11.203 -7.643 1.014 1.00 52.41 H new ATOM 277 N TRP A 20 -7.084 -8.954 2.463 1.00 5.22 N ATOM 278 CA TRP A 20 -5.749 -9.482 2.723 1.00 1.31 C ATOM 279 C TRP A 20 -4.914 -8.484 3.518 1.00 13.14 C ATOM 280 O TRP A 20 -3.884 -8.839 4.093 1.00 55.44 O ATOM 281 CB TRP A 20 -5.046 -9.819 1.407 1.00 52.40 C ATOM 282 CG TRP A 20 -5.873 -10.672 0.494 1.00 71.13 C ATOM 283 CD1 TRP A 20 -6.721 -10.241 -0.486 1.00 72.21 C ATOM 284 CD2 TRP A 20 -5.932 -12.103 0.477 1.00 4.42 C ATOM 285 NE1 TRP A 20 -7.304 -11.318 -1.111 1.00 4.33 N ATOM 286 CE2 TRP A 20 -6.835 -12.471 -0.539 1.00 11.21 C ATOM 287 CE3 TRP A 20 -5.307 -13.108 1.220 1.00 33.11 C ATOM 288 CZ2 TRP A 20 -7.128 -13.801 -0.827 1.00 54.15 C ATOM 289 CZ3 TRP A 20 -5.600 -14.428 0.933 1.00 42.33 C ATOM 290 CH2 TRP A 20 -6.503 -14.765 -0.084 1.00 41.23 C ATOM 0 H TRP A 20 -7.159 -8.398 1.611 1.00 5.22 H new ATOM 0 HA TRP A 20 -5.854 -10.392 3.314 1.00 1.31 H new ATOM 0 HB2 TRP A 20 -4.789 -8.893 0.893 1.00 52.40 H new ATOM 0 HB3 TRP A 20 -4.110 -10.333 1.625 1.00 52.40 H new ATOM 0 HD1 TRP A 20 -6.906 -9.206 -0.734 1.00 72.21 H new ATOM 0 HE1 TRP A 20 -7.976 -11.267 -1.876 1.00 4.33 H new ATOM 0 HE3 TRP A 20 -4.608 -12.858 2.004 1.00 33.11 H new ATOM 0 HZ2 TRP A 20 -7.824 -14.063 -1.610 1.00 54.15 H new ATOM 0 HZ3 TRP A 20 -5.125 -15.213 1.502 1.00 42.33 H new ATOM 0 HH2 TRP A 20 -6.710 -15.806 -0.285 1.00 41.23 H new