USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=5 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+ -158:sc= -2.08 (180deg=-3.33!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0135) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 86:sc= 1.59 USER MOD Single : A 18 HIS : no HD1:sc= -0.0218 K(o=-0.022,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.225 0.040 0.273 1.00 51.01 N ATOM 2 CA MET A 1 1.925 0.175 -0.999 1.00 52.23 C ATOM 3 C MET A 1 3.052 -0.847 -1.111 1.00 54.12 C ATOM 4 O MET A 1 4.204 -0.491 -1.359 1.00 64.50 O ATOM 5 CB MET A 1 2.487 1.590 -1.149 1.00 2.15 C ATOM 6 CG MET A 1 3.007 1.893 -2.544 1.00 41.34 C ATOM 7 SD MET A 1 4.228 3.220 -2.558 1.00 1.11 S ATOM 8 CE MET A 1 5.527 2.475 -3.541 1.00 54.12 C ATOM 0 H1 MET A 1 0.274 0.452 0.191 1.00 51.01 H new ATOM 0 H2 MET A 1 1.146 -0.967 0.521 1.00 51.01 H new ATOM 0 H3 MET A 1 1.756 0.538 1.016 1.00 51.01 H new ATOM 0 HA MET A 1 1.209 -0.011 -1.800 1.00 52.23 H new ATOM 0 HB2 MET A 1 1.709 2.310 -0.896 1.00 2.15 H new ATOM 0 HB3 MET A 1 3.295 1.729 -0.431 1.00 2.15 H new ATOM 0 HG2 MET A 1 3.451 0.991 -2.966 1.00 41.34 H new ATOM 0 HG3 MET A 1 2.171 2.167 -3.187 1.00 41.34 H new ATOM 0 HE1 MET A 1 6.356 3.176 -3.640 1.00 54.12 H new ATOM 0 HE2 MET A 1 5.877 1.566 -3.052 1.00 54.12 H new ATOM 0 HE3 MET A 1 5.140 2.229 -4.530 1.00 54.12 H new ATOM 18 N THR A 2 2.711 -2.119 -0.927 1.00 5.22 N ATOM 19 CA THR A 2 3.694 -3.192 -1.006 1.00 4.15 C ATOM 20 C THR A 2 3.359 -4.163 -2.131 1.00 70.34 C ATOM 21 O THR A 2 4.250 -4.763 -2.732 1.00 2.42 O ATOM 22 CB THR A 2 3.783 -3.971 0.320 1.00 31.22 C ATOM 23 OG1 THR A 2 4.900 -4.866 0.289 1.00 62.22 O ATOM 24 CG2 THR A 2 2.505 -4.756 0.573 1.00 74.43 C ATOM 0 H THR A 2 1.762 -2.431 -0.722 1.00 5.22 H new ATOM 0 HA THR A 2 4.657 -2.724 -1.209 1.00 4.15 H new ATOM 0 HB THR A 2 3.916 -3.253 1.129 1.00 31.22 H new ATOM 0 HG1 THR A 2 4.950 -5.356 1.136 1.00 62.22 H new ATOM 0 HG21 THR A 2 2.591 -5.298 1.515 1.00 74.43 H new ATOM 0 HG22 THR A 2 1.660 -4.069 0.626 1.00 74.43 H new ATOM 0 HG23 THR A 2 2.346 -5.464 -0.240 1.00 74.43 H new ATOM 32 N GLU A 3 2.068 -4.313 -2.413 1.00 23.35 N ATOM 33 CA GLU A 3 1.617 -5.213 -3.467 1.00 75.04 C ATOM 34 C GLU A 3 0.299 -4.731 -4.067 1.00 14.45 C ATOM 35 O GLU A 3 0.241 -4.335 -5.231 1.00 65.32 O ATOM 36 CB GLU A 3 1.452 -6.633 -2.921 1.00 53.14 C ATOM 37 CG GLU A 3 0.686 -7.558 -3.852 1.00 52.12 C ATOM 38 CD GLU A 3 1.375 -7.739 -5.191 1.00 34.52 C ATOM 39 OE1 GLU A 3 2.274 -8.601 -5.282 1.00 62.13 O ATOM 40 OE2 GLU A 3 1.015 -7.021 -6.146 1.00 51.42 O ATOM 0 H GLU A 3 1.317 -3.823 -1.926 1.00 23.35 H new ATOM 0 HA GLU A 3 2.373 -5.219 -4.252 1.00 75.04 H new ATOM 0 HB2 GLU A 3 2.438 -7.057 -2.732 1.00 53.14 H new ATOM 0 HB3 GLU A 3 0.935 -6.587 -1.962 1.00 53.14 H new ATOM 0 HG2 GLU A 3 0.567 -8.531 -3.375 1.00 52.12 H new ATOM 0 HG3 GLU A 3 -0.315 -7.157 -4.014 1.00 52.12 H new ATOM 47 N TYR A 4 -0.758 -4.767 -3.262 1.00 51.45 N ATOM 48 CA TYR A 4 -2.076 -4.336 -3.713 1.00 73.30 C ATOM 49 C TYR A 4 -2.466 -3.010 -3.068 1.00 15.01 C ATOM 50 O TYR A 4 -3.316 -2.282 -3.581 1.00 52.24 O ATOM 51 CB TYR A 4 -3.123 -5.403 -3.386 1.00 52.43 C ATOM 52 CG TYR A 4 -2.929 -6.048 -2.033 1.00 5.33 C ATOM 53 CD1 TYR A 4 -3.107 -5.321 -0.862 1.00 40.44 C ATOM 54 CD2 TYR A 4 -2.567 -7.385 -1.924 1.00 41.04 C ATOM 55 CE1 TYR A 4 -2.929 -5.906 0.376 1.00 13.22 C ATOM 56 CE2 TYR A 4 -2.388 -7.979 -0.690 1.00 15.11 C ATOM 57 CZ TYR A 4 -2.570 -7.235 0.457 1.00 33.13 C ATOM 58 OH TYR A 4 -2.394 -7.822 1.689 1.00 22.23 O ATOM 0 H TYR A 4 -0.727 -5.090 -2.295 1.00 51.45 H new ATOM 0 HA TYR A 4 -2.035 -4.195 -4.793 1.00 73.30 H new ATOM 0 HB2 TYR A 4 -4.114 -4.951 -3.425 1.00 52.43 H new ATOM 0 HB3 TYR A 4 -3.095 -6.175 -4.155 1.00 52.43 H new ATOM 0 HD1 TYR A 4 -3.389 -4.280 -0.921 1.00 40.44 H new ATOM 0 HD2 TYR A 4 -2.423 -7.970 -2.820 1.00 41.04 H new ATOM 0 HE1 TYR A 4 -3.070 -5.326 1.276 1.00 13.22 H new ATOM 0 HE2 TYR A 4 -2.107 -9.020 -0.624 1.00 15.11 H new ATOM 0 HH TYR A 4 -2.144 -8.762 1.571 1.00 22.23 H new ATOM 68 N LYS A 5 -1.839 -2.702 -1.938 1.00 44.12 N ATOM 69 CA LYS A 5 -2.116 -1.463 -1.221 1.00 73.02 C ATOM 70 C LYS A 5 -1.661 -0.253 -2.030 1.00 4.42 C ATOM 71 O LYS A 5 -2.023 0.884 -1.723 1.00 4.03 O ATOM 72 CB LYS A 5 -1.420 -1.471 0.141 1.00 23.14 C ATOM 73 CG LYS A 5 -2.108 -2.350 1.171 1.00 31.12 C ATOM 74 CD LYS A 5 -1.113 -2.938 2.157 1.00 3.03 C ATOM 75 CE LYS A 5 -0.503 -1.862 3.043 1.00 54.33 C ATOM 76 NZ LYS A 5 -1.464 -1.383 4.075 1.00 53.13 N ATOM 0 H LYS A 5 -1.135 -3.294 -1.498 1.00 44.12 H new ATOM 0 HA LYS A 5 -3.193 -1.393 -1.071 1.00 73.02 H new ATOM 0 HB2 LYS A 5 -0.393 -1.812 0.013 1.00 23.14 H new ATOM 0 HB3 LYS A 5 -1.372 -0.450 0.521 1.00 23.14 H new ATOM 0 HG2 LYS A 5 -2.853 -1.765 1.710 1.00 31.12 H new ATOM 0 HG3 LYS A 5 -2.640 -3.156 0.666 1.00 31.12 H new ATOM 0 HD2 LYS A 5 -1.611 -3.683 2.778 1.00 3.03 H new ATOM 0 HD3 LYS A 5 -0.322 -3.454 1.613 1.00 3.03 H new ATOM 0 HE2 LYS A 5 0.388 -2.256 3.532 1.00 54.33 H new ATOM 0 HE3 LYS A 5 -0.183 -1.022 2.426 1.00 54.33 H new ATOM 0 HZ1 LYS A 5 -0.981 -0.726 4.721 1.00 53.13 H new ATOM 0 HZ2 LYS A 5 -2.256 -0.893 3.611 1.00 53.13 H new ATOM 0 HZ3 LYS A 5 -1.827 -2.195 4.614 1.00 53.13 H new ATOM 90 N LEU A 6 -0.866 -0.503 -3.064 1.00 71.25 N ATOM 91 CA LEU A 6 -0.362 0.566 -3.919 1.00 10.52 C ATOM 92 C LEU A 6 -1.366 0.907 -5.015 1.00 73.43 C ATOM 93 O LEU A 6 -1.318 1.987 -5.603 1.00 10.54 O ATOM 94 CB LEU A 6 0.974 0.160 -4.543 1.00 41.43 C ATOM 95 CG LEU A 6 0.956 -1.104 -5.403 1.00 44.11 C ATOM 96 CD1 LEU A 6 1.017 -0.746 -6.880 1.00 11.01 C ATOM 97 CD2 LEU A 6 2.111 -2.021 -5.027 1.00 2.21 C ATOM 0 H LEU A 6 -0.556 -1.437 -3.331 1.00 71.25 H new ATOM 0 HA LEU A 6 -0.213 1.452 -3.301 1.00 10.52 H new ATOM 0 HB2 LEU A 6 1.332 0.987 -5.156 1.00 41.43 H new ATOM 0 HB3 LEU A 6 1.699 0.020 -3.741 1.00 41.43 H new ATOM 0 HG LEU A 6 0.022 -1.634 -5.217 1.00 44.11 H new ATOM 0 HD11 LEU A 6 1.003 -1.658 -7.476 1.00 11.01 H new ATOM 0 HD12 LEU A 6 0.157 -0.129 -7.141 1.00 11.01 H new ATOM 0 HD13 LEU A 6 1.935 -0.194 -7.083 1.00 11.01 H new ATOM 0 HD21 LEU A 6 2.083 -2.916 -5.649 1.00 2.21 H new ATOM 0 HD22 LEU A 6 3.055 -1.500 -5.184 1.00 2.21 H new ATOM 0 HD23 LEU A 6 2.023 -2.305 -3.978 1.00 2.21 H new ATOM 109 N VAL A 7 -2.278 -0.023 -5.285 1.00 44.21 N ATOM 110 CA VAL A 7 -3.296 0.179 -6.309 1.00 12.54 C ATOM 111 C VAL A 7 -4.679 0.329 -5.685 1.00 54.33 C ATOM 112 O VAL A 7 -5.356 1.339 -5.884 1.00 23.40 O ATOM 113 CB VAL A 7 -3.322 -0.988 -7.313 1.00 44.44 C ATOM 114 CG1 VAL A 7 -4.409 -0.772 -8.355 1.00 43.22 C ATOM 115 CG2 VAL A 7 -1.962 -1.150 -7.976 1.00 3.43 C ATOM 0 H VAL A 7 -2.332 -0.923 -4.809 1.00 44.21 H new ATOM 0 HA VAL A 7 -3.036 1.096 -6.837 1.00 12.54 H new ATOM 0 HB VAL A 7 -3.549 -1.906 -6.771 1.00 44.44 H new ATOM 0 HG11 VAL A 7 -4.412 -1.607 -9.056 1.00 43.22 H new ATOM 0 HG12 VAL A 7 -5.379 -0.709 -7.861 1.00 43.22 H new ATOM 0 HG13 VAL A 7 -4.216 0.155 -8.895 1.00 43.22 H new ATOM 0 HG21 VAL A 7 -1.998 -1.979 -8.683 1.00 3.43 H new ATOM 0 HG22 VAL A 7 -1.704 -0.233 -8.506 1.00 3.43 H new ATOM 0 HG23 VAL A 7 -1.208 -1.354 -7.215 1.00 3.43 H new ATOM 125 N VAL A 8 -5.095 -0.682 -4.929 1.00 64.23 N ATOM 126 CA VAL A 8 -6.397 -0.663 -4.275 1.00 12.13 C ATOM 127 C VAL A 8 -6.484 0.469 -3.258 1.00 14.45 C ATOM 128 O VAL A 8 -7.380 1.312 -3.325 1.00 65.13 O ATOM 129 CB VAL A 8 -6.689 -1.999 -3.566 1.00 1.34 C ATOM 130 CG1 VAL A 8 -8.040 -1.950 -2.869 1.00 54.13 C ATOM 131 CG2 VAL A 8 -6.632 -3.151 -4.557 1.00 70.10 C ATOM 0 H VAL A 8 -4.548 -1.525 -4.754 1.00 64.23 H new ATOM 0 HA VAL A 8 -7.141 -0.505 -5.056 1.00 12.13 H new ATOM 0 HB VAL A 8 -5.923 -2.164 -2.808 1.00 1.34 H new ATOM 0 HG11 VAL A 8 -8.229 -2.903 -2.374 1.00 54.13 H new ATOM 0 HG12 VAL A 8 -8.039 -1.150 -2.129 1.00 54.13 H new ATOM 0 HG13 VAL A 8 -8.822 -1.762 -3.604 1.00 54.13 H new ATOM 0 HG21 VAL A 8 -6.841 -4.087 -4.039 1.00 70.10 H new ATOM 0 HG22 VAL A 8 -7.375 -2.995 -5.339 1.00 70.10 H new ATOM 0 HG23 VAL A 8 -5.639 -3.197 -5.004 1.00 70.10 H new ATOM 141 N VAL A 9 -5.548 0.484 -2.314 1.00 63.34 N ATOM 142 CA VAL A 9 -5.517 1.514 -1.283 1.00 31.20 C ATOM 143 C VAL A 9 -4.808 2.768 -1.780 1.00 44.30 C ATOM 144 O VAL A 9 -5.063 3.871 -1.298 1.00 31.11 O ATOM 145 CB VAL A 9 -4.814 1.011 -0.008 1.00 71.21 C ATOM 146 CG1 VAL A 9 -4.976 2.015 1.123 1.00 52.02 C ATOM 147 CG2 VAL A 9 -5.356 -0.352 0.396 1.00 10.12 C ATOM 0 H VAL A 9 -4.801 -0.206 -2.242 1.00 63.34 H new ATOM 0 HA VAL A 9 -6.553 1.756 -1.046 1.00 31.20 H new ATOM 0 HB VAL A 9 -3.750 0.906 -0.218 1.00 71.21 H new ATOM 0 HG11 VAL A 9 -4.473 1.642 2.015 1.00 52.02 H new ATOM 0 HG12 VAL A 9 -4.536 2.968 0.829 1.00 52.02 H new ATOM 0 HG13 VAL A 9 -6.036 2.155 1.336 1.00 52.02 H new ATOM 0 HG21 VAL A 9 -4.848 -0.692 1.299 1.00 10.12 H new ATOM 0 HG22 VAL A 9 -6.426 -0.276 0.588 1.00 10.12 H new ATOM 0 HG23 VAL A 9 -5.182 -1.066 -0.409 1.00 10.12 H new ATOM 157 N GLY A 10 -3.914 2.592 -2.749 1.00 74.11 N ATOM 158 CA GLY A 10 -3.181 3.719 -3.296 1.00 74.43 C ATOM 159 C GLY A 10 -4.060 4.635 -4.125 1.00 30.51 C ATOM 160 O GLY A 10 -3.715 5.792 -4.359 1.00 3.32 O ATOM 0 H GLY A 10 -3.685 1.689 -3.165 1.00 74.11 H new ATOM 0 HA2 GLY A 10 -2.735 4.289 -2.481 1.00 74.43 H new ATOM 0 HA3 GLY A 10 -2.362 3.351 -3.913 1.00 74.43 H new ATOM 164 N ALA A 11 -5.199 4.115 -4.572 1.00 22.24 N ATOM 165 CA ALA A 11 -6.129 4.894 -5.379 1.00 14.04 C ATOM 166 C ALA A 11 -7.121 5.648 -4.499 1.00 2.11 C ATOM 167 O ALA A 11 -7.656 6.682 -4.896 1.00 1.43 O ATOM 168 CB ALA A 11 -6.868 3.989 -6.354 1.00 11.24 C ATOM 0 H ALA A 11 -5.499 3.158 -4.389 1.00 22.24 H new ATOM 0 HA ALA A 11 -5.554 5.627 -5.945 1.00 14.04 H new ATOM 0 HB1 ALA A 11 -7.559 4.584 -6.950 1.00 11.24 H new ATOM 0 HB2 ALA A 11 -6.150 3.500 -7.012 1.00 11.24 H new ATOM 0 HB3 ALA A 11 -7.425 3.234 -5.799 1.00 11.24 H new ATOM 174 N GLY A 12 -7.362 5.122 -3.302 1.00 3.44 N ATOM 175 CA GLY A 12 -8.289 5.759 -2.385 1.00 34.01 C ATOM 176 C GLY A 12 -8.971 4.765 -1.466 1.00 22.50 C ATOM 177 O GLY A 12 -9.501 5.137 -0.421 1.00 15.34 O ATOM 0 H GLY A 12 -6.932 4.266 -2.951 1.00 3.44 H new ATOM 0 HA2 GLY A 12 -7.754 6.495 -1.785 1.00 34.01 H new ATOM 0 HA3 GLY A 12 -9.045 6.300 -2.955 1.00 34.01 H new ATOM 181 N GLY A 13 -8.958 3.494 -1.857 1.00 63.24 N ATOM 182 CA GLY A 13 -9.584 2.463 -1.051 1.00 21.32 C ATOM 183 C GLY A 13 -10.800 1.859 -1.724 1.00 35.11 C ATOM 184 O GLY A 13 -11.933 2.254 -1.447 1.00 1.34 O ATOM 0 H GLY A 13 -8.525 3.160 -2.718 1.00 63.24 H new ATOM 0 HA2 GLY A 13 -8.858 1.676 -0.845 1.00 21.32 H new ATOM 0 HA3 GLY A 13 -9.877 2.885 -0.090 1.00 21.32 H new ATOM 188 N VAL A 14 -10.567 0.899 -2.613 1.00 74.41 N ATOM 189 CA VAL A 14 -11.653 0.239 -3.329 1.00 13.43 C ATOM 190 C VAL A 14 -12.433 -0.692 -2.407 1.00 40.12 C ATOM 191 O VAL A 14 -13.653 -0.807 -2.512 1.00 33.21 O ATOM 192 CB VAL A 14 -11.125 -0.568 -4.529 1.00 74.14 C ATOM 193 CG1 VAL A 14 -12.280 -1.095 -5.368 1.00 10.11 C ATOM 194 CG2 VAL A 14 -10.188 0.283 -5.373 1.00 12.13 C ATOM 0 H VAL A 14 -9.636 0.561 -2.855 1.00 74.41 H new ATOM 0 HA VAL A 14 -12.316 1.024 -3.693 1.00 13.43 H new ATOM 0 HB VAL A 14 -10.562 -1.422 -4.151 1.00 74.14 H new ATOM 0 HG11 VAL A 14 -11.888 -1.663 -6.212 1.00 10.11 H new ATOM 0 HG12 VAL A 14 -12.909 -1.742 -4.756 1.00 10.11 H new ATOM 0 HG13 VAL A 14 -12.872 -0.258 -5.738 1.00 10.11 H new ATOM 0 HG21 VAL A 14 -9.824 -0.304 -6.217 1.00 12.13 H new ATOM 0 HG22 VAL A 14 -10.724 1.157 -5.743 1.00 12.13 H new ATOM 0 HG23 VAL A 14 -9.343 0.606 -4.765 1.00 12.13 H new ATOM 204 N GLY A 15 -11.719 -1.355 -1.503 1.00 23.40 N ATOM 205 CA GLY A 15 -12.360 -2.268 -0.575 1.00 74.31 C ATOM 206 C GLY A 15 -12.027 -3.718 -0.865 1.00 32.43 C ATOM 207 O GLY A 15 -12.773 -4.622 -0.487 1.00 60.32 O ATOM 0 H GLY A 15 -10.708 -1.276 -1.397 1.00 23.40 H new ATOM 0 HA2 GLY A 15 -12.052 -2.024 0.442 1.00 74.31 H new ATOM 0 HA3 GLY A 15 -13.440 -2.130 -0.622 1.00 74.31 H new ATOM 211 N LYS A 16 -10.904 -3.943 -1.539 1.00 12.45 N ATOM 212 CA LYS A 16 -10.473 -5.293 -1.880 1.00 3.12 C ATOM 213 C LYS A 16 -9.290 -5.721 -1.017 1.00 0.42 C ATOM 214 O LYS A 16 -9.273 -6.825 -0.474 1.00 20.22 O ATOM 215 CB LYS A 16 -10.092 -5.370 -3.360 1.00 42.10 C ATOM 216 CG LYS A 16 -11.120 -4.743 -4.286 1.00 5.30 C ATOM 217 CD LYS A 16 -12.426 -5.519 -4.277 1.00 23.12 C ATOM 218 CE LYS A 16 -13.598 -4.633 -3.887 1.00 14.51 C ATOM 219 NZ LYS A 16 -14.822 -5.429 -3.594 1.00 12.33 N ATOM 0 H LYS A 16 -10.276 -3.207 -1.860 1.00 12.45 H new ATOM 0 HA LYS A 16 -11.304 -5.972 -1.689 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -9.133 -4.873 -3.506 1.00 42.10 H new ATOM 0 HB3 LYS A 16 -9.955 -6.415 -3.637 1.00 42.10 H new ATOM 0 HG2 LYS A 16 -11.306 -3.713 -3.981 1.00 5.30 H new ATOM 0 HG3 LYS A 16 -10.724 -4.708 -5.301 1.00 5.30 H new ATOM 0 HD2 LYS A 16 -12.604 -5.946 -5.264 1.00 23.12 H new ATOM 0 HD3 LYS A 16 -12.350 -6.352 -3.579 1.00 23.12 H new ATOM 0 HE2 LYS A 16 -13.331 -4.042 -3.011 1.00 14.51 H new ATOM 0 HE3 LYS A 16 -13.806 -3.930 -4.694 1.00 14.51 H new ATOM 0 HZ1 LYS A 16 -15.598 -4.788 -3.332 1.00 12.33 H new ATOM 0 HZ2 LYS A 16 -15.092 -5.974 -4.438 1.00 12.33 H new ATOM 0 HZ3 LYS A 16 -14.631 -6.082 -2.807 1.00 12.33 H new ATOM 233 N SER A 17 -8.303 -4.838 -0.894 1.00 34.44 N ATOM 234 CA SER A 17 -7.116 -5.126 -0.098 1.00 64.10 C ATOM 235 C SER A 17 -7.498 -5.534 1.321 1.00 32.53 C ATOM 236 O SER A 17 -6.795 -6.312 1.967 1.00 5.22 O ATOM 237 CB SER A 17 -6.194 -3.905 -0.059 1.00 33.42 C ATOM 238 OG SER A 17 -5.292 -3.983 1.031 1.00 43.51 O ATOM 0 H SER A 17 -8.302 -3.918 -1.335 1.00 34.44 H new ATOM 0 HA SER A 17 -6.588 -5.957 -0.566 1.00 64.10 H new ATOM 0 HB2 SER A 17 -5.636 -3.836 -0.993 1.00 33.42 H new ATOM 0 HB3 SER A 17 -6.791 -2.997 0.023 1.00 33.42 H new ATOM 0 HG SER A 17 -4.504 -4.502 0.767 1.00 43.51 H new ATOM 244 N HIS A 18 -8.619 -5.004 1.801 1.00 21.51 N ATOM 245 CA HIS A 18 -9.097 -5.313 3.144 1.00 21.41 C ATOM 246 C HIS A 18 -9.169 -6.822 3.361 1.00 13.13 C ATOM 247 O HIS A 18 -8.955 -7.311 4.471 1.00 55.42 O ATOM 248 CB HIS A 18 -10.472 -4.687 3.376 1.00 51.54 C ATOM 249 CG HIS A 18 -10.426 -3.206 3.597 1.00 42.14 C ATOM 250 ND1 HIS A 18 -9.777 -2.338 2.744 1.00 12.40 N ATOM 251 CD2 HIS A 18 -10.954 -2.441 4.580 1.00 11.41 C ATOM 252 CE1 HIS A 18 -9.907 -1.103 3.195 1.00 51.45 C ATOM 253 NE2 HIS A 18 -10.618 -1.138 4.307 1.00 5.55 N ATOM 0 H HIS A 18 -9.213 -4.359 1.280 1.00 21.51 H new ATOM 0 HA HIS A 18 -8.390 -4.894 3.860 1.00 21.41 H new ATOM 0 HB2 HIS A 18 -11.108 -4.898 2.516 1.00 51.54 H new ATOM 0 HB3 HIS A 18 -10.937 -5.161 4.241 1.00 51.54 H new ATOM 0 HD2 HIS A 18 -11.532 -2.790 5.423 1.00 11.41 H new ATOM 0 HE1 HIS A 18 -9.501 -0.216 2.733 1.00 51.45 H new ATOM 0 HE2 HIS A 18 -10.876 -0.329 4.872 1.00 5.55 H new ATOM 261 N VAL A 19 -9.473 -7.555 2.295 1.00 50.34 N ATOM 262 CA VAL A 19 -9.573 -9.007 2.369 1.00 74.45 C ATOM 263 C VAL A 19 -8.293 -9.619 2.927 1.00 73.04 C ATOM 264 O VAL A 19 -8.334 -10.438 3.844 1.00 21.53 O ATOM 265 CB VAL A 19 -9.862 -9.621 0.986 1.00 71.14 C ATOM 266 CG1 VAL A 19 -9.938 -11.137 1.080 1.00 74.35 C ATOM 267 CG2 VAL A 19 -11.148 -9.049 0.407 1.00 24.13 C ATOM 0 H VAL A 19 -9.654 -7.167 1.369 1.00 50.34 H new ATOM 0 HA VAL A 19 -10.402 -9.233 3.039 1.00 74.45 H new ATOM 0 HB VAL A 19 -9.043 -9.363 0.315 1.00 71.14 H new ATOM 0 HG11 VAL A 19 -10.143 -11.553 0.094 1.00 74.35 H new ATOM 0 HG12 VAL A 19 -8.989 -11.527 1.448 1.00 74.35 H new ATOM 0 HG13 VAL A 19 -10.737 -11.419 1.766 1.00 74.35 H new ATOM 0 HG21 VAL A 19 -11.337 -9.494 -0.570 1.00 24.13 H new ATOM 0 HG22 VAL A 19 -11.979 -9.274 1.075 1.00 24.13 H new ATOM 0 HG23 VAL A 19 -11.050 -7.969 0.301 1.00 24.13 H new ATOM 277 N TRP A 20 -7.159 -9.215 2.367 1.00 63.10 N ATOM 278 CA TRP A 20 -5.865 -9.723 2.809 1.00 32.54 C ATOM 279 C TRP A 20 -5.271 -8.831 3.893 1.00 12.42 C ATOM 280 O TRP A 20 -5.276 -7.605 3.774 1.00 32.22 O ATOM 281 CB TRP A 20 -4.901 -9.821 1.626 1.00 23.03 C ATOM 282 CG TRP A 20 -5.347 -10.792 0.575 1.00 44.42 C ATOM 283 CD1 TRP A 20 -6.109 -10.516 -0.524 1.00 74.30 C ATOM 284 CD2 TRP A 20 -5.058 -12.193 0.525 1.00 74.12 C ATOM 285 NE1 TRP A 20 -6.313 -11.662 -1.254 1.00 62.42 N ATOM 286 CE2 TRP A 20 -5.678 -12.705 -0.632 1.00 44.35 C ATOM 287 CE3 TRP A 20 -4.336 -13.065 1.343 1.00 21.24 C ATOM 288 CZ2 TRP A 20 -5.596 -14.048 -0.988 1.00 21.41 C ATOM 289 CZ3 TRP A 20 -4.256 -14.399 0.989 1.00 11.45 C ATOM 290 CH2 TRP A 20 -4.882 -14.880 -0.168 1.00 53.30 C ATOM 0 H TRP A 20 -7.109 -8.537 1.606 1.00 63.10 H new ATOM 0 HA TRP A 20 -6.017 -10.718 3.227 1.00 32.54 H new ATOM 0 HB2 TRP A 20 -4.789 -8.835 1.175 1.00 23.03 H new ATOM 0 HB3 TRP A 20 -3.918 -10.118 1.991 1.00 23.03 H new ATOM 0 HD1 TRP A 20 -6.495 -9.541 -0.781 1.00 74.30 H new ATOM 0 HE1 TRP A 20 -6.850 -11.726 -2.119 1.00 62.42 H new ATOM 0 HE3 TRP A 20 -3.849 -12.703 2.236 1.00 21.24 H new ATOM 0 HZ2 TRP A 20 -6.078 -14.421 -1.879 1.00 21.41 H new ATOM 0 HZ3 TRP A 20 -3.701 -15.082 1.615 1.00 11.45 H new ATOM 0 HH2 TRP A 20 -4.800 -15.927 -0.418 1.00 53.30 H new TER 301 TRP A 20