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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -168:sc= -1.33 (180deg=-1.67) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 38:sc= -0.619 USER MOD Single : A 5 LYS NZ :NH3+ -164:sc=-0.00488 (180deg=-0.0971) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc=-0.00628 (180deg=-0.135) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.428 -0.143 -1.920 1.00 11.31 N ATOM 2 CA MET A 1 2.870 0.046 -2.030 1.00 72.14 C ATOM 3 C MET A 1 3.614 -1.242 -1.694 1.00 31.43 C ATOM 4 O MET A 1 4.822 -1.348 -1.907 1.00 3.14 O ATOM 5 CB MET A 1 3.331 1.172 -1.103 1.00 51.13 C ATOM 6 CG MET A 1 4.819 1.467 -1.199 1.00 21.23 C ATOM 7 SD MET A 1 5.755 0.767 0.174 1.00 1.24 S ATOM 8 CE MET A 1 5.951 2.208 1.220 1.00 52.42 C ATOM 0 H1 MET A 1 0.938 0.671 -2.344 1.00 11.31 H new ATOM 0 H2 MET A 1 1.153 -1.012 -2.421 1.00 11.31 H new ATOM 0 H3 MET A 1 1.164 -0.223 -0.917 1.00 11.31 H new ATOM 0 HA MET A 1 3.098 0.318 -3.061 1.00 72.14 H new ATOM 0 HB2 MET A 1 2.773 2.078 -1.340 1.00 51.13 H new ATOM 0 HB3 MET A 1 3.087 0.907 -0.074 1.00 51.13 H new ATOM 0 HG2 MET A 1 5.205 1.069 -2.137 1.00 21.23 H new ATOM 0 HG3 MET A 1 4.971 2.546 -1.225 1.00 21.23 H new ATOM 0 HE1 MET A 1 6.512 1.935 2.114 1.00 52.42 H new ATOM 0 HE2 MET A 1 6.490 2.983 0.675 1.00 52.42 H new ATOM 0 HE3 MET A 1 4.970 2.584 1.509 1.00 52.42 H new ATOM 18 N THR A 2 2.885 -2.221 -1.166 1.00 70.34 N ATOM 19 CA THR A 2 3.476 -3.502 -0.799 1.00 2.30 C ATOM 20 C THR A 2 3.146 -4.575 -1.830 1.00 25.55 C ATOM 21 O THR A 2 3.913 -5.518 -2.024 1.00 5.22 O ATOM 22 CB THR A 2 2.989 -3.969 0.586 1.00 44.41 C ATOM 23 OG1 THR A 2 3.692 -5.153 0.979 1.00 44.43 O ATOM 24 CG2 THR A 2 1.493 -4.243 0.569 1.00 2.03 C ATOM 0 H THR A 2 1.884 -2.151 -0.983 1.00 70.34 H new ATOM 0 HA THR A 2 4.555 -3.354 -0.765 1.00 2.30 H new ATOM 0 HB THR A 2 3.188 -3.174 1.304 1.00 44.41 H new ATOM 0 HG1 THR A 2 3.378 -5.442 1.861 1.00 44.43 H new ATOM 0 HG21 THR A 2 1.172 -4.571 1.558 1.00 2.03 H new ATOM 0 HG22 THR A 2 0.959 -3.332 0.298 1.00 2.03 H new ATOM 0 HG23 THR A 2 1.274 -5.022 -0.161 1.00 2.03 H new ATOM 32 N GLU A 3 2.001 -4.426 -2.488 1.00 1.14 N ATOM 33 CA GLU A 3 1.571 -5.384 -3.499 1.00 21.52 C ATOM 34 C GLU A 3 0.314 -4.895 -4.212 1.00 71.53 C ATOM 35 O GLU A 3 0.343 -4.591 -5.405 1.00 14.11 O ATOM 36 CB GLU A 3 1.310 -6.750 -2.860 1.00 72.23 C ATOM 37 CG GLU A 3 0.565 -7.714 -3.768 1.00 72.13 C ATOM 38 CD GLU A 3 0.394 -9.087 -3.147 1.00 53.21 C ATOM 39 OE1 GLU A 3 1.040 -9.355 -2.113 1.00 70.41 O ATOM 40 OE2 GLU A 3 -0.387 -9.892 -3.696 1.00 33.43 O ATOM 0 H GLU A 3 1.355 -3.651 -2.339 1.00 1.14 H new ATOM 0 HA GLU A 3 2.370 -5.481 -4.234 1.00 21.52 H new ATOM 0 HB2 GLU A 3 2.263 -7.196 -2.574 1.00 72.23 H new ATOM 0 HB3 GLU A 3 0.736 -6.610 -1.944 1.00 72.23 H new ATOM 0 HG2 GLU A 3 -0.416 -7.301 -4.003 1.00 72.13 H new ATOM 0 HG3 GLU A 3 1.105 -7.810 -4.710 1.00 72.13 H new ATOM 47 N TYR A 4 -0.788 -4.824 -3.474 1.00 1.41 N ATOM 48 CA TYR A 4 -2.056 -4.375 -4.036 1.00 15.15 C ATOM 49 C TYR A 4 -2.439 -3.003 -3.489 1.00 13.10 C ATOM 50 O TYR A 4 -3.228 -2.278 -4.095 1.00 14.40 O ATOM 51 CB TYR A 4 -3.162 -5.386 -3.726 1.00 25.22 C ATOM 52 CG TYR A 4 -3.082 -5.961 -2.330 1.00 31.33 C ATOM 53 CD1 TYR A 4 -3.311 -5.165 -1.215 1.00 13.33 C ATOM 54 CD2 TYR A 4 -2.779 -7.302 -2.126 1.00 3.11 C ATOM 55 CE1 TYR A 4 -3.239 -5.686 0.063 1.00 40.05 C ATOM 56 CE2 TYR A 4 -2.706 -7.832 -0.852 1.00 63.12 C ATOM 57 CZ TYR A 4 -2.936 -7.020 0.239 1.00 71.04 C ATOM 58 OH TYR A 4 -2.865 -7.543 1.509 1.00 25.43 O ATOM 0 H TYR A 4 -0.829 -5.072 -2.485 1.00 1.41 H new ATOM 0 HA TYR A 4 -1.937 -4.296 -5.117 1.00 15.15 H new ATOM 0 HB2 TYR A 4 -4.131 -4.904 -3.856 1.00 25.22 H new ATOM 0 HB3 TYR A 4 -3.112 -6.200 -4.449 1.00 25.22 H new ATOM 0 HD1 TYR A 4 -3.550 -4.120 -1.349 1.00 13.33 H new ATOM 0 HD2 TYR A 4 -2.598 -7.941 -2.978 1.00 3.11 H new ATOM 0 HE1 TYR A 4 -3.419 -5.052 0.919 1.00 40.05 H new ATOM 0 HE2 TYR A 4 -2.470 -8.876 -0.711 1.00 63.12 H new ATOM 0 HH TYR A 4 -3.564 -7.142 2.067 1.00 25.43 H new ATOM 68 N LYS A 5 -1.874 -2.653 -2.339 1.00 2.22 N ATOM 69 CA LYS A 5 -2.152 -1.368 -1.709 1.00 12.24 C ATOM 70 C LYS A 5 -1.755 -0.215 -2.625 1.00 4.11 C ATOM 71 O LYS A 5 -2.211 0.916 -2.451 1.00 73.31 O ATOM 72 CB LYS A 5 -1.405 -1.257 -0.378 1.00 1.52 C ATOM 73 CG LYS A 5 -2.111 -1.948 0.776 1.00 41.32 C ATOM 74 CD LYS A 5 -1.122 -2.627 1.708 1.00 30.31 C ATOM 75 CE LYS A 5 -1.649 -2.685 3.134 1.00 51.13 C ATOM 76 NZ LYS A 5 -1.609 -1.351 3.794 1.00 11.31 N ATOM 0 H LYS A 5 -1.220 -3.242 -1.824 1.00 2.22 H new ATOM 0 HA LYS A 5 -3.224 -1.308 -1.523 1.00 12.24 H new ATOM 0 HB2 LYS A 5 -0.410 -1.686 -0.493 1.00 1.52 H new ATOM 0 HB3 LYS A 5 -1.272 -0.203 -0.133 1.00 1.52 H new ATOM 0 HG2 LYS A 5 -2.697 -1.218 1.335 1.00 41.32 H new ATOM 0 HG3 LYS A 5 -2.811 -2.687 0.386 1.00 41.32 H new ATOM 0 HD2 LYS A 5 -0.920 -3.637 1.352 1.00 30.31 H new ATOM 0 HD3 LYS A 5 -0.175 -2.088 1.691 1.00 30.31 H new ATOM 0 HE2 LYS A 5 -2.674 -3.057 3.128 1.00 51.13 H new ATOM 0 HE3 LYS A 5 -1.056 -3.394 3.712 1.00 51.13 H new ATOM 0 HZ1 LYS A 5 -1.712 -1.469 4.822 1.00 11.31 H new ATOM 0 HZ2 LYS A 5 -0.700 -0.889 3.588 1.00 11.31 H new ATOM 0 HZ3 LYS A 5 -2.387 -0.762 3.434 1.00 11.31 H new ATOM 90 N LEU A 6 -0.903 -0.508 -3.601 1.00 62.12 N ATOM 91 CA LEU A 6 -0.445 0.504 -4.547 1.00 2.13 C ATOM 92 C LEU A 6 -1.476 0.726 -5.649 1.00 25.30 C ATOM 93 O LEU A 6 -1.398 1.699 -6.399 1.00 72.43 O ATOM 94 CB LEU A 6 0.894 0.089 -5.160 1.00 74.11 C ATOM 95 CG LEU A 6 0.895 -1.225 -5.942 1.00 74.12 C ATOM 96 CD1 LEU A 6 0.805 -0.957 -7.436 1.00 43.15 C ATOM 97 CD2 LEU A 6 2.140 -2.038 -5.618 1.00 15.22 C ATOM 0 H LEU A 6 -0.515 -1.438 -3.758 1.00 62.12 H new ATOM 0 HA LEU A 6 -0.314 1.440 -4.004 1.00 2.13 H new ATOM 0 HB2 LEU A 6 1.229 0.885 -5.825 1.00 74.11 H new ATOM 0 HB3 LEU A 6 1.629 0.013 -4.359 1.00 74.11 H new ATOM 0 HG LEU A 6 0.020 -1.803 -5.644 1.00 74.12 H new ATOM 0 HD11 LEU A 6 0.807 -1.904 -7.976 1.00 43.15 H new ATOM 0 HD12 LEU A 6 -0.116 -0.417 -7.654 1.00 43.15 H new ATOM 0 HD13 LEU A 6 1.660 -0.358 -7.750 1.00 43.15 H new ATOM 0 HD21 LEU A 6 2.124 -2.970 -6.184 1.00 15.22 H new ATOM 0 HD22 LEU A 6 3.028 -1.466 -5.887 1.00 15.22 H new ATOM 0 HD23 LEU A 6 2.161 -2.261 -4.551 1.00 15.22 H new ATOM 109 N VAL A 7 -2.442 -0.183 -5.740 1.00 1.42 N ATOM 110 CA VAL A 7 -3.491 -0.085 -6.748 1.00 44.10 C ATOM 111 C VAL A 7 -4.854 0.139 -6.103 1.00 63.02 C ATOM 112 O VAL A 7 -5.546 1.110 -6.410 1.00 4.15 O ATOM 113 CB VAL A 7 -3.550 -1.353 -7.621 1.00 2.41 C ATOM 114 CG1 VAL A 7 -4.667 -1.243 -8.647 1.00 41.43 C ATOM 115 CG2 VAL A 7 -2.211 -1.593 -8.302 1.00 22.13 C ATOM 0 H VAL A 7 -2.520 -0.995 -5.128 1.00 1.42 H new ATOM 0 HA VAL A 7 -3.246 0.770 -7.378 1.00 44.10 H new ATOM 0 HB VAL A 7 -3.763 -2.207 -6.978 1.00 2.41 H new ATOM 0 HG11 VAL A 7 -4.693 -2.148 -9.254 1.00 41.43 H new ATOM 0 HG12 VAL A 7 -5.621 -1.122 -8.134 1.00 41.43 H new ATOM 0 HG13 VAL A 7 -4.488 -0.380 -9.289 1.00 41.43 H new ATOM 0 HG21 VAL A 7 -2.270 -2.493 -8.915 1.00 22.13 H new ATOM 0 HG22 VAL A 7 -1.966 -0.739 -8.934 1.00 22.13 H new ATOM 0 HG23 VAL A 7 -1.436 -1.719 -7.546 1.00 22.13 H new ATOM 125 N VAL A 8 -5.234 -0.766 -5.207 1.00 74.33 N ATOM 126 CA VAL A 8 -6.515 -0.667 -4.517 1.00 22.41 C ATOM 127 C VAL A 8 -6.555 0.554 -3.606 1.00 2.14 C ATOM 128 O VAL A 8 -7.412 1.425 -3.754 1.00 12.12 O ATOM 129 CB VAL A 8 -6.800 -1.928 -3.680 1.00 20.42 C ATOM 130 CG1 VAL A 8 -8.182 -1.849 -3.048 1.00 65.13 C ATOM 131 CG2 VAL A 8 -6.668 -3.178 -4.537 1.00 44.23 C ATOM 0 H VAL A 8 -4.673 -1.576 -4.942 1.00 74.33 H new ATOM 0 HA VAL A 8 -7.282 -0.569 -5.285 1.00 22.41 H new ATOM 0 HB VAL A 8 -6.063 -1.985 -2.879 1.00 20.42 H new ATOM 0 HG11 VAL A 8 -8.365 -2.749 -2.461 1.00 65.13 H new ATOM 0 HG12 VAL A 8 -8.236 -0.975 -2.399 1.00 65.13 H new ATOM 0 HG13 VAL A 8 -8.936 -1.767 -3.831 1.00 65.13 H new ATOM 0 HG21 VAL A 8 -6.873 -4.059 -3.929 1.00 44.23 H new ATOM 0 HG22 VAL A 8 -7.381 -3.132 -5.360 1.00 44.23 H new ATOM 0 HG23 VAL A 8 -5.656 -3.240 -4.936 1.00 44.23 H new ATOM 141 N VAL A 9 -5.621 0.612 -2.662 1.00 4.33 N ATOM 142 CA VAL A 9 -5.547 1.728 -1.726 1.00 54.32 C ATOM 143 C VAL A 9 -4.907 2.949 -2.376 1.00 45.34 C ATOM 144 O VAL A 9 -5.161 4.084 -1.976 1.00 1.32 O ATOM 145 CB VAL A 9 -4.747 1.352 -0.465 1.00 42.13 C ATOM 146 CG1 VAL A 9 -4.857 2.448 0.584 1.00 35.52 C ATOM 147 CG2 VAL A 9 -5.225 0.019 0.091 1.00 44.32 C ATOM 0 H VAL A 9 -4.905 -0.101 -2.525 1.00 4.33 H new ATOM 0 HA VAL A 9 -6.571 1.968 -1.439 1.00 54.32 H new ATOM 0 HB VAL A 9 -3.697 1.249 -0.739 1.00 42.13 H new ATOM 0 HG11 VAL A 9 -4.285 2.165 1.468 1.00 35.52 H new ATOM 0 HG12 VAL A 9 -4.462 3.380 0.180 1.00 35.52 H new ATOM 0 HG13 VAL A 9 -5.903 2.586 0.857 1.00 35.52 H new ATOM 0 HG21 VAL A 9 -4.649 -0.231 0.982 1.00 44.32 H new ATOM 0 HG22 VAL A 9 -6.281 0.091 0.350 1.00 44.32 H new ATOM 0 HG23 VAL A 9 -5.088 -0.759 -0.660 1.00 44.32 H new ATOM 157 N GLY A 10 -4.073 2.708 -3.384 1.00 30.42 N ATOM 158 CA GLY A 10 -3.408 3.797 -4.074 1.00 54.44 C ATOM 159 C GLY A 10 -4.378 4.676 -4.840 1.00 30.05 C ATOM 160 O GLY A 10 -4.061 5.817 -5.174 1.00 63.24 O ATOM 0 H GLY A 10 -3.847 1.777 -3.735 1.00 30.42 H new ATOM 0 HA2 GLY A 10 -2.866 4.405 -3.350 1.00 54.44 H new ATOM 0 HA3 GLY A 10 -2.669 3.389 -4.764 1.00 54.44 H new ATOM 164 N ALA A 11 -5.563 4.143 -5.118 1.00 52.35 N ATOM 165 CA ALA A 11 -6.582 4.887 -5.849 1.00 31.12 C ATOM 166 C ALA A 11 -7.430 5.730 -4.903 1.00 0.43 C ATOM 167 O ALA A 11 -7.844 6.837 -5.245 1.00 13.24 O ATOM 168 CB ALA A 11 -7.463 3.934 -6.643 1.00 14.12 C ATOM 0 H ALA A 11 -5.841 3.199 -4.848 1.00 52.35 H new ATOM 0 HA ALA A 11 -6.078 5.561 -6.542 1.00 31.12 H new ATOM 0 HB1 ALA A 11 -8.219 4.503 -7.184 1.00 14.12 H new ATOM 0 HB2 ALA A 11 -6.850 3.378 -7.353 1.00 14.12 H new ATOM 0 HB3 ALA A 11 -7.951 3.237 -5.962 1.00 14.12 H new ATOM 174 N GLY A 12 -7.685 5.199 -3.711 1.00 11.02 N ATOM 175 CA GLY A 12 -8.483 5.917 -2.734 1.00 73.32 C ATOM 176 C GLY A 12 -9.039 5.006 -1.658 1.00 33.23 C ATOM 177 O GLY A 12 -9.354 5.455 -0.556 1.00 70.34 O ATOM 0 H GLY A 12 -7.353 4.284 -3.404 1.00 11.02 H new ATOM 0 HA2 GLY A 12 -7.873 6.692 -2.270 1.00 73.32 H new ATOM 0 HA3 GLY A 12 -9.306 6.420 -3.241 1.00 73.32 H new ATOM 181 N GLY A 13 -9.162 3.721 -1.977 1.00 73.10 N ATOM 182 CA GLY A 13 -9.686 2.765 -1.019 1.00 10.23 C ATOM 183 C GLY A 13 -10.955 2.093 -1.504 1.00 41.15 C ATOM 184 O GLY A 13 -12.056 2.599 -1.289 1.00 11.43 O ATOM 0 H GLY A 13 -8.908 3.325 -2.882 1.00 73.10 H new ATOM 0 HA2 GLY A 13 -8.930 2.005 -0.818 1.00 10.23 H new ATOM 0 HA3 GLY A 13 -9.886 3.273 -0.076 1.00 10.23 H new ATOM 188 N VAL A 14 -10.802 0.949 -2.164 1.00 44.33 N ATOM 189 CA VAL A 14 -11.944 0.207 -2.683 1.00 33.11 C ATOM 190 C VAL A 14 -12.495 -0.756 -1.637 1.00 1.33 C ATOM 191 O VAL A 14 -13.703 -0.971 -1.551 1.00 71.42 O ATOM 192 CB VAL A 14 -11.570 -0.587 -3.949 1.00 31.14 C ATOM 193 CG1 VAL A 14 -12.791 -1.297 -4.514 1.00 24.41 C ATOM 194 CG2 VAL A 14 -10.948 0.332 -4.989 1.00 54.12 C ATOM 0 H VAL A 14 -9.898 0.516 -2.352 1.00 44.33 H new ATOM 0 HA VAL A 14 -12.709 0.941 -2.936 1.00 33.11 H new ATOM 0 HB VAL A 14 -10.833 -1.343 -3.679 1.00 31.14 H new ATOM 0 HG11 VAL A 14 -12.508 -1.853 -5.408 1.00 24.41 H new ATOM 0 HG12 VAL A 14 -13.188 -1.986 -3.769 1.00 24.41 H new ATOM 0 HG13 VAL A 14 -13.553 -0.561 -4.771 1.00 24.41 H new ATOM 0 HG21 VAL A 14 -10.690 -0.245 -5.877 1.00 54.12 H new ATOM 0 HG22 VAL A 14 -11.660 1.112 -5.258 1.00 54.12 H new ATOM 0 HG23 VAL A 14 -10.047 0.789 -4.579 1.00 54.12 H new ATOM 204 N GLY A 15 -11.599 -1.332 -0.841 1.00 31.21 N ATOM 205 CA GLY A 15 -12.014 -2.265 0.190 1.00 34.21 C ATOM 206 C GLY A 15 -11.577 -3.687 -0.104 1.00 13.50 C ATOM 207 O GLY A 15 -12.130 -4.640 0.444 1.00 75.53 O ATOM 0 H GLY A 15 -10.593 -1.169 -0.892 1.00 31.21 H new ATOM 0 HA2 GLY A 15 -11.599 -1.951 1.148 1.00 34.21 H new ATOM 0 HA3 GLY A 15 -13.099 -2.235 0.288 1.00 34.21 H new ATOM 211 N LYS A 16 -10.582 -3.830 -0.973 1.00 33.03 N ATOM 212 CA LYS A 16 -10.070 -5.145 -1.340 1.00 54.12 C ATOM 213 C LYS A 16 -8.969 -5.587 -0.382 1.00 60.21 C ATOM 214 O LYS A 16 -9.020 -6.684 0.174 1.00 75.32 O ATOM 215 CB LYS A 16 -9.536 -5.124 -2.774 1.00 61.40 C ATOM 216 CG LYS A 16 -10.555 -4.651 -3.796 1.00 44.42 C ATOM 217 CD LYS A 16 -11.819 -5.492 -3.755 1.00 31.23 C ATOM 218 CE LYS A 16 -11.529 -6.951 -4.075 1.00 3.52 C ATOM 219 NZ LYS A 16 -11.010 -7.122 -5.460 1.00 4.40 N ATOM 0 H LYS A 16 -10.114 -3.051 -1.436 1.00 33.03 H new ATOM 0 HA LYS A 16 -10.891 -5.859 -1.275 1.00 54.12 H new ATOM 0 HB2 LYS A 16 -8.662 -4.474 -2.818 1.00 61.40 H new ATOM 0 HB3 LYS A 16 -9.202 -6.126 -3.043 1.00 61.40 H new ATOM 0 HG2 LYS A 16 -10.805 -3.607 -3.605 1.00 44.42 H new ATOM 0 HG3 LYS A 16 -10.119 -4.697 -4.794 1.00 44.42 H new ATOM 0 HD2 LYS A 16 -12.274 -5.419 -2.767 1.00 31.23 H new ATOM 0 HD3 LYS A 16 -12.542 -5.099 -4.469 1.00 31.23 H new ATOM 0 HE2 LYS A 16 -10.801 -7.341 -3.364 1.00 3.52 H new ATOM 0 HE3 LYS A 16 -12.440 -7.538 -3.953 1.00 3.52 H new ATOM 0 HZ1 LYS A 16 -11.001 -8.133 -5.705 1.00 4.40 H new ATOM 0 HZ2 LYS A 16 -11.623 -6.610 -6.126 1.00 4.40 H new ATOM 0 HZ3 LYS A 16 -10.043 -6.743 -5.518 1.00 4.40 H new ATOM 233 N SER A 17 -7.974 -4.726 -0.193 1.00 15.12 N ATOM 234 CA SER A 17 -6.859 -5.029 0.697 1.00 74.33 C ATOM 235 C SER A 17 -7.363 -5.461 2.071 1.00 64.02 C ATOM 236 O SER A 17 -6.719 -6.253 2.760 1.00 62.12 O ATOM 237 CB SER A 17 -5.944 -3.811 0.836 1.00 74.13 C ATOM 238 OG SER A 17 -5.252 -3.832 2.072 1.00 12.41 O ATOM 0 H SER A 17 -7.917 -3.813 -0.644 1.00 15.12 H new ATOM 0 HA SER A 17 -6.292 -5.852 0.262 1.00 74.33 H new ATOM 0 HB2 SER A 17 -5.228 -3.795 0.015 1.00 74.13 H new ATOM 0 HB3 SER A 17 -6.535 -2.898 0.762 1.00 74.13 H new ATOM 0 HG SER A 17 -4.673 -3.044 2.136 1.00 12.41 H new ATOM 244 N HIS A 18 -8.518 -4.934 2.463 1.00 32.32 N ATOM 245 CA HIS A 18 -9.110 -5.265 3.755 1.00 44.11 C ATOM 246 C HIS A 18 -9.242 -6.776 3.921 1.00 11.31 C ATOM 247 O HIS A 18 -9.202 -7.294 5.037 1.00 13.32 O ATOM 248 CB HIS A 18 -10.480 -4.602 3.897 1.00 72.34 C ATOM 249 CG HIS A 18 -10.409 -3.143 4.226 1.00 21.01 C ATOM 250 ND1 HIS A 18 -9.880 -2.203 3.367 1.00 10.45 N ATOM 251 CD2 HIS A 18 -10.805 -2.464 5.328 1.00 53.32 C ATOM 252 CE1 HIS A 18 -9.953 -1.008 3.927 1.00 25.34 C ATOM 253 NE2 HIS A 18 -10.511 -1.139 5.117 1.00 25.14 N ATOM 0 H HIS A 18 -9.063 -4.276 1.905 1.00 32.32 H new ATOM 0 HA HIS A 18 -8.450 -4.888 4.537 1.00 44.11 H new ATOM 0 HB2 HIS A 18 -11.034 -4.730 2.967 1.00 72.34 H new ATOM 0 HB3 HIS A 18 -11.043 -5.115 4.677 1.00 72.34 H new ATOM 0 HD2 HIS A 18 -11.266 -2.886 6.209 1.00 53.32 H new ATOM 0 HE1 HIS A 18 -9.614 -0.082 3.487 1.00 25.34 H new ATOM 0 HE2 HIS A 18 -10.694 -0.379 5.773 1.00 25.14 H new ATOM 261 N VAL A 19 -9.401 -7.478 2.803 1.00 3.44 N ATOM 262 CA VAL A 19 -9.539 -8.929 2.825 1.00 1.21 C ATOM 263 C VAL A 19 -8.198 -9.605 3.090 1.00 13.42 C ATOM 264 O VAL A 19 -8.085 -10.456 3.972 1.00 62.54 O ATOM 265 CB VAL A 19 -10.114 -9.458 1.498 1.00 54.31 C ATOM 266 CG1 VAL A 19 -10.421 -10.944 1.603 1.00 5.00 C ATOM 267 CG2 VAL A 19 -11.359 -8.675 1.108 1.00 50.12 C ATOM 0 H VAL A 19 -9.437 -7.065 1.871 1.00 3.44 H new ATOM 0 HA VAL A 19 -10.230 -9.169 3.633 1.00 1.21 H new ATOM 0 HB VAL A 19 -9.366 -9.320 0.718 1.00 54.31 H new ATOM 0 HG11 VAL A 19 -10.826 -11.300 0.656 1.00 5.00 H new ATOM 0 HG12 VAL A 19 -9.506 -11.489 1.834 1.00 5.00 H new ATOM 0 HG13 VAL A 19 -11.151 -11.110 2.395 1.00 5.00 H new ATOM 0 HG21 VAL A 19 -11.752 -9.062 0.168 1.00 50.12 H new ATOM 0 HG22 VAL A 19 -12.114 -8.779 1.888 1.00 50.12 H new ATOM 0 HG23 VAL A 19 -11.104 -7.622 0.989 1.00 50.12 H new ATOM 277 N TRP A 20 -7.186 -9.219 2.322 1.00 2.34 N ATOM 278 CA TRP A 20 -5.851 -9.787 2.475 1.00 73.42 C ATOM 279 C TRP A 20 -5.165 -9.239 3.721 1.00 31.31 C ATOM 280 O TRP A 20 -4.597 -8.147 3.700 1.00 15.11 O ATOM 281 CB TRP A 20 -5.003 -9.489 1.237 1.00 31.05 C ATOM 282 CG TRP A 20 -5.547 -10.102 -0.017 1.00 63.44 C ATOM 283 CD1 TRP A 20 -6.468 -9.555 -0.865 1.00 23.44 C ATOM 284 CD2 TRP A 20 -5.204 -11.380 -0.565 1.00 31.22 C ATOM 285 NE1 TRP A 20 -6.718 -10.416 -1.906 1.00 33.43 N ATOM 286 CE2 TRP A 20 -5.955 -11.543 -1.745 1.00 51.55 C ATOM 287 CE3 TRP A 20 -4.335 -12.402 -0.174 1.00 22.02 C ATOM 288 CZ2 TRP A 20 -5.862 -12.685 -2.535 1.00 72.51 C ATOM 289 CZ3 TRP A 20 -4.244 -13.536 -0.958 1.00 40.14 C ATOM 290 CH2 TRP A 20 -5.003 -13.670 -2.128 1.00 73.14 C ATOM 0 H TRP A 20 -7.264 -8.516 1.587 1.00 2.34 H new ATOM 0 HA TRP A 20 -5.953 -10.867 2.586 1.00 73.42 H new ATOM 0 HB2 TRP A 20 -4.933 -8.409 1.104 1.00 31.05 H new ATOM 0 HB3 TRP A 20 -3.990 -9.856 1.402 1.00 31.05 H new ATOM 0 HD1 TRP A 20 -6.931 -8.588 -0.736 1.00 23.44 H new ATOM 0 HE1 TRP A 20 -7.367 -10.244 -2.674 1.00 33.43 H new ATOM 0 HE3 TRP A 20 -3.745 -12.307 0.725 1.00 22.02 H new ATOM 0 HZ2 TRP A 20 -6.447 -12.790 -3.437 1.00 72.51 H new ATOM 0 HZ3 TRP A 20 -3.577 -14.333 -0.664 1.00 40.14 H new ATOM 0 HH2 TRP A 20 -4.908 -14.568 -2.720 1.00 73.14 H new