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+ -159:sc= -2.05 (180deg=-3.28!) 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+ -167:sc=-0.00262 (180deg=-0.0535) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -140:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0356 X(o=-0.036,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.225 0.170 0.106 1.00 53.52 N ATOM 2 CA MET A 1 1.968 0.215 -1.148 1.00 62.40 C ATOM 3 C MET A 1 3.045 -0.865 -1.180 1.00 30.32 C ATOM 4 O MET A 1 4.221 -0.578 -1.407 1.00 31.32 O ATOM 5 CB MET A 1 2.605 1.592 -1.340 1.00 3.34 C ATOM 6 CG MET A 1 3.184 1.806 -2.729 1.00 0.32 C ATOM 7 SD MET A 1 4.478 3.062 -2.756 1.00 72.24 S ATOM 8 CE MET A 1 4.894 3.081 -4.498 1.00 70.14 C ATOM 0 H1 MET A 1 0.305 0.639 -0.018 1.00 53.52 H new ATOM 0 H2 MET A 1 1.074 -0.821 0.384 1.00 53.52 H new ATOM 0 H3 MET A 1 1.766 0.659 0.848 1.00 53.52 H new ATOM 0 HA MET A 1 1.268 0.030 -1.963 1.00 62.40 H new ATOM 0 HB2 MET A 1 1.856 2.360 -1.145 1.00 3.34 H new ATOM 0 HB3 MET A 1 3.396 1.723 -0.602 1.00 3.34 H new ATOM 0 HG2 MET A 1 3.589 0.864 -3.098 1.00 0.32 H new ATOM 0 HG3 MET A 1 2.385 2.098 -3.410 1.00 0.32 H new ATOM 0 HE1 MET A 1 5.683 3.811 -4.676 1.00 70.14 H new ATOM 0 HE2 MET A 1 5.240 2.092 -4.800 1.00 70.14 H new ATOM 0 HE3 MET A 1 4.013 3.351 -5.080 1.00 70.14 H new ATOM 18 N THR A 2 2.636 -2.109 -0.951 1.00 22.54 N ATOM 19 CA THR A 2 3.566 -3.232 -0.952 1.00 11.25 C ATOM 20 C THR A 2 3.215 -4.235 -2.044 1.00 63.32 C ATOM 21 O THR A 2 4.093 -4.903 -2.590 1.00 33.30 O ATOM 22 CB THR A 2 3.576 -3.954 0.409 1.00 61.11 C ATOM 23 OG1 THR A 2 4.646 -4.904 0.451 1.00 25.41 O ATOM 24 CG2 THR A 2 2.253 -4.662 0.656 1.00 75.35 C ATOM 0 H THR A 2 1.667 -2.364 -0.762 1.00 22.54 H new ATOM 0 HA THR A 2 4.557 -2.822 -1.145 1.00 11.25 H new ATOM 0 HB THR A 2 3.722 -3.208 1.190 1.00 61.11 H new ATOM 0 HG1 THR A 2 4.647 -5.358 1.320 1.00 25.41 H new ATOM 0 HG21 THR A 2 2.284 -5.164 1.623 1.00 75.35 H new ATOM 0 HG22 THR A 2 1.443 -3.932 0.652 1.00 75.35 H new ATOM 0 HG23 THR A 2 2.082 -5.398 -0.130 1.00 75.35 H new ATOM 32 N GLU A 3 1.928 -4.335 -2.359 1.00 15.03 N ATOM 33 CA GLU A 3 1.462 -5.258 -3.387 1.00 63.11 C ATOM 34 C GLU A 3 0.190 -4.738 -4.050 1.00 0.10 C ATOM 35 O GLU A 3 0.189 -4.393 -5.232 1.00 23.00 O ATOM 36 CB GLU A 3 1.208 -6.641 -2.785 1.00 33.42 C ATOM 37 CG GLU A 3 0.425 -7.569 -3.699 1.00 45.05 C ATOM 38 CD GLU A 3 1.148 -7.848 -5.003 1.00 54.23 C ATOM 39 OE1 GLU A 3 1.309 -6.905 -5.806 1.00 72.43 O ATOM 40 OE2 GLU A 3 1.552 -9.010 -5.220 1.00 52.52 O ATOM 0 H GLU A 3 1.189 -3.788 -1.917 1.00 15.03 H new ATOM 0 HA GLU A 3 2.240 -5.338 -4.146 1.00 63.11 H new ATOM 0 HB2 GLU A 3 2.165 -7.104 -2.544 1.00 33.42 H new ATOM 0 HB3 GLU A 3 0.665 -6.525 -1.847 1.00 33.42 H new ATOM 0 HG2 GLU A 3 0.239 -8.510 -3.182 1.00 45.05 H new ATOM 0 HG3 GLU A 3 -0.547 -7.126 -3.914 1.00 45.05 H new ATOM 47 N TYR A 4 -0.891 -4.685 -3.281 1.00 14.04 N ATOM 48 CA TYR A 4 -2.171 -4.210 -3.793 1.00 33.12 C ATOM 49 C TYR A 4 -2.513 -2.838 -3.219 1.00 65.22 C ATOM 50 O TYR A 4 -3.307 -2.092 -3.792 1.00 32.32 O ATOM 51 CB TYR A 4 -3.281 -5.207 -3.455 1.00 12.02 C ATOM 52 CG TYR A 4 -3.162 -5.799 -2.069 1.00 23.22 C ATOM 53 CD1 TYR A 4 -3.339 -5.012 -0.938 1.00 32.33 C ATOM 54 CD2 TYR A 4 -2.872 -7.147 -1.891 1.00 12.45 C ATOM 55 CE1 TYR A 4 -3.230 -5.549 0.330 1.00 32.24 C ATOM 56 CE2 TYR A 4 -2.763 -7.692 -0.626 1.00 63.41 C ATOM 57 CZ TYR A 4 -2.942 -6.890 0.481 1.00 10.40 C ATOM 58 OH TYR A 4 -2.834 -7.429 1.743 1.00 41.45 O ATOM 0 H TYR A 4 -0.907 -4.965 -2.300 1.00 14.04 H new ATOM 0 HA TYR A 4 -2.089 -4.120 -4.876 1.00 33.12 H new ATOM 0 HB2 TYR A 4 -4.246 -4.708 -3.546 1.00 12.02 H new ATOM 0 HB3 TYR A 4 -3.269 -6.014 -4.188 1.00 12.02 H new ATOM 0 HD1 TYR A 4 -3.566 -3.962 -1.052 1.00 32.33 H new ATOM 0 HD2 TYR A 4 -2.730 -7.778 -2.756 1.00 12.45 H new ATOM 0 HE1 TYR A 4 -3.369 -4.923 1.199 1.00 32.24 H new ATOM 0 HE2 TYR A 4 -2.539 -8.741 -0.505 1.00 63.41 H new ATOM 0 HH TYR A 4 -2.629 -8.385 1.674 1.00 41.45 H new ATOM 68 N LYS A 5 -1.905 -2.511 -2.084 1.00 30.44 N ATOM 69 CA LYS A 5 -2.141 -1.229 -1.431 1.00 22.23 C ATOM 70 C LYS A 5 -1.599 -0.081 -2.275 1.00 45.34 C ATOM 71 O LYS A 5 -1.911 1.085 -2.030 1.00 40.32 O ATOM 72 CB LYS A 5 -1.488 -1.211 -0.047 1.00 11.34 C ATOM 73 CG LYS A 5 -2.252 -2.007 0.997 1.00 73.01 C ATOM 74 CD LYS A 5 -1.316 -2.627 2.021 1.00 14.30 C ATOM 75 CE LYS A 5 -1.977 -2.735 3.387 1.00 53.33 C ATOM 76 NZ LYS A 5 -2.075 -1.411 4.062 1.00 43.01 N ATOM 0 H LYS A 5 -1.245 -3.117 -1.597 1.00 30.44 H new ATOM 0 HA LYS A 5 -3.217 -1.098 -1.320 1.00 22.23 H new ATOM 0 HB2 LYS A 5 -0.476 -1.609 -0.127 1.00 11.34 H new ATOM 0 HB3 LYS A 5 -1.398 -0.178 0.290 1.00 11.34 H new ATOM 0 HG2 LYS A 5 -2.965 -1.356 1.502 1.00 73.01 H new ATOM 0 HG3 LYS A 5 -2.828 -2.792 0.507 1.00 73.01 H new ATOM 0 HD2 LYS A 5 -1.011 -3.618 1.684 1.00 14.30 H new ATOM 0 HD3 LYS A 5 -0.411 -2.025 2.100 1.00 14.30 H new ATOM 0 HE2 LYS A 5 -2.974 -3.160 3.275 1.00 53.33 H new ATOM 0 HE3 LYS A 5 -1.406 -3.421 4.013 1.00 53.33 H new ATOM 0 HZ1 LYS A 5 -2.322 -1.549 5.063 1.00 43.01 H new ATOM 0 HZ2 LYS A 5 -1.161 -0.919 3.996 1.00 43.01 H new ATOM 0 HZ3 LYS A 5 -2.810 -0.839 3.599 1.00 43.01 H new ATOM 90 N LEU A 6 -0.786 -0.417 -3.271 1.00 73.13 N ATOM 91 CA LEU A 6 -0.202 0.586 -4.154 1.00 43.51 C ATOM 92 C LEU A 6 -1.151 0.924 -5.299 1.00 52.10 C ATOM 93 O LEU A 6 -1.017 1.964 -5.945 1.00 31.42 O ATOM 94 CB LEU A 6 1.132 0.088 -4.713 1.00 22.22 C ATOM 95 CG LEU A 6 1.078 -1.208 -5.523 1.00 2.12 C ATOM 96 CD1 LEU A 6 1.196 -0.913 -7.010 1.00 64.01 C ATOM 97 CD2 LEU A 6 2.177 -2.162 -5.077 1.00 43.54 C ATOM 0 H LEU A 6 -0.516 -1.377 -3.487 1.00 73.13 H new ATOM 0 HA LEU A 6 -0.030 1.490 -3.571 1.00 43.51 H new ATOM 0 HB2 LEU A 6 1.553 0.870 -5.344 1.00 22.22 H new ATOM 0 HB3 LEU A 6 1.821 -0.056 -3.881 1.00 22.22 H new ATOM 0 HG LEU A 6 0.115 -1.686 -5.344 1.00 2.12 H new ATOM 0 HD11 LEU A 6 1.156 -1.847 -7.571 1.00 64.01 H new ATOM 0 HD12 LEU A 6 0.373 -0.268 -7.319 1.00 64.01 H new ATOM 0 HD13 LEU A 6 2.144 -0.412 -7.207 1.00 64.01 H new ATOM 0 HD21 LEU A 6 2.123 -3.079 -5.664 1.00 43.54 H new ATOM 0 HD22 LEU A 6 3.149 -1.692 -5.226 1.00 43.54 H new ATOM 0 HD23 LEU A 6 2.047 -2.399 -4.021 1.00 43.54 H new ATOM 109 N VAL A 7 -2.113 0.039 -5.544 1.00 43.51 N ATOM 110 CA VAL A 7 -3.087 0.245 -6.609 1.00 34.12 C ATOM 111 C VAL A 7 -4.481 0.487 -6.039 1.00 44.23 C ATOM 112 O VAL A 7 -5.099 1.519 -6.300 1.00 41.32 O ATOM 113 CB VAL A 7 -3.138 -0.962 -7.564 1.00 70.30 C ATOM 114 CG1 VAL A 7 -4.182 -0.742 -8.648 1.00 33.41 C ATOM 115 CG2 VAL A 7 -1.768 -1.215 -8.175 1.00 72.24 C ATOM 0 H VAL A 7 -2.238 -0.827 -5.019 1.00 43.51 H new ATOM 0 HA VAL A 7 -2.766 1.126 -7.165 1.00 34.12 H new ATOM 0 HB VAL A 7 -3.424 -1.844 -6.992 1.00 70.30 H new ATOM 0 HG11 VAL A 7 -4.203 -1.605 -9.313 1.00 33.41 H new ATOM 0 HG12 VAL A 7 -5.162 -0.613 -8.189 1.00 33.41 H new ATOM 0 HG13 VAL A 7 -3.930 0.151 -9.220 1.00 33.41 H new ATOM 0 HG21 VAL A 7 -1.822 -2.071 -8.847 1.00 72.24 H new ATOM 0 HG22 VAL A 7 -1.451 -0.335 -8.734 1.00 72.24 H new ATOM 0 HG23 VAL A 7 -1.049 -1.421 -7.382 1.00 72.24 H new ATOM 125 N VAL A 8 -4.970 -0.471 -5.259 1.00 22.21 N ATOM 126 CA VAL A 8 -6.290 -0.362 -4.650 1.00 52.21 C ATOM 127 C VAL A 8 -6.343 0.793 -3.656 1.00 21.42 C ATOM 128 O VAL A 8 -7.165 1.700 -3.784 1.00 41.04 O ATOM 129 CB VAL A 8 -6.685 -1.664 -3.929 1.00 75.32 C ATOM 130 CG1 VAL A 8 -8.053 -1.521 -3.279 1.00 71.11 C ATOM 131 CG2 VAL A 8 -6.667 -2.836 -4.899 1.00 71.20 C ATOM 0 H VAL A 8 -4.472 -1.332 -5.034 1.00 22.21 H new ATOM 0 HA VAL A 8 -6.997 -0.175 -5.458 1.00 52.21 H new ATOM 0 HB VAL A 8 -5.955 -1.860 -3.144 1.00 75.32 H new ATOM 0 HG11 VAL A 8 -8.315 -2.451 -2.774 1.00 71.11 H new ATOM 0 HG12 VAL A 8 -8.028 -0.709 -2.553 1.00 71.11 H new ATOM 0 HG13 VAL A 8 -8.798 -1.301 -4.044 1.00 71.11 H new ATOM 0 HG21 VAL A 8 -6.949 -3.748 -4.373 1.00 71.20 H new ATOM 0 HG22 VAL A 8 -7.374 -2.650 -5.707 1.00 71.20 H new ATOM 0 HG23 VAL A 8 -5.665 -2.950 -5.313 1.00 71.20 H new ATOM 141 N VAL A 9 -5.460 0.752 -2.663 1.00 44.42 N ATOM 142 CA VAL A 9 -5.404 1.796 -1.647 1.00 1.14 C ATOM 143 C VAL A 9 -4.652 3.020 -2.156 1.00 44.15 C ATOM 144 O VAL A 9 -4.873 4.137 -1.690 1.00 74.23 O ATOM 145 CB VAL A 9 -4.726 1.290 -0.359 1.00 54.13 C ATOM 146 CG1 VAL A 9 -4.866 2.315 0.756 1.00 32.21 C ATOM 147 CG2 VAL A 9 -5.313 -0.050 0.060 1.00 42.53 C ATOM 0 H VAL A 9 -4.774 0.007 -2.541 1.00 44.42 H new ATOM 0 HA VAL A 9 -6.434 2.074 -1.423 1.00 1.14 H new ATOM 0 HB VAL A 9 -3.664 1.149 -0.559 1.00 54.13 H new ATOM 0 HG11 VAL A 9 -4.381 1.940 1.658 1.00 32.21 H new ATOM 0 HG12 VAL A 9 -4.395 3.250 0.452 1.00 32.21 H new ATOM 0 HG13 VAL A 9 -5.923 2.490 0.958 1.00 32.21 H new ATOM 0 HG21 VAL A 9 -4.823 -0.393 0.971 1.00 42.53 H new ATOM 0 HG22 VAL A 9 -6.382 0.062 0.243 1.00 42.53 H new ATOM 0 HG23 VAL A 9 -5.155 -0.780 -0.734 1.00 42.53 H new ATOM 157 N GLY A 10 -3.760 2.802 -3.118 1.00 62.14 N ATOM 158 CA GLY A 10 -2.988 3.897 -3.677 1.00 21.24 C ATOM 159 C GLY A 10 -3.846 4.872 -4.458 1.00 60.32 C ATOM 160 O GLY A 10 -3.448 6.014 -4.687 1.00 33.40 O ATOM 0 H GLY A 10 -3.558 1.887 -3.520 1.00 62.14 H new ATOM 0 HA2 GLY A 10 -2.481 4.428 -2.872 1.00 21.24 H new ATOM 0 HA3 GLY A 10 -2.214 3.495 -4.330 1.00 21.24 H new ATOM 164 N ALA A 11 -5.026 4.420 -4.871 1.00 0.25 N ATOM 165 CA ALA A 11 -5.942 5.261 -5.631 1.00 34.12 C ATOM 166 C ALA A 11 -6.881 6.027 -4.705 1.00 3.42 C ATOM 167 O ALA A 11 -7.098 7.226 -4.878 1.00 63.23 O ATOM 168 CB ALA A 11 -6.741 4.417 -6.614 1.00 4.24 C ATOM 0 H ALA A 11 -5.370 3.476 -4.692 1.00 0.25 H new ATOM 0 HA ALA A 11 -5.351 5.988 -6.188 1.00 34.12 H new ATOM 0 HB1 ALA A 11 -7.421 5.058 -7.175 1.00 4.24 H new ATOM 0 HB2 ALA A 11 -6.060 3.919 -7.304 1.00 4.24 H new ATOM 0 HB3 ALA A 11 -7.315 3.669 -6.068 1.00 4.24 H new ATOM 174 N GLY A 12 -7.436 5.327 -3.720 1.00 62.13 N ATOM 175 CA GLY A 12 -8.345 5.958 -2.782 1.00 53.30 C ATOM 176 C GLY A 12 -8.790 5.015 -1.682 1.00 3.45 C ATOM 177 O GLY A 12 -8.871 5.404 -0.517 1.00 23.40 O ATOM 0 H GLY A 12 -7.272 4.334 -3.555 1.00 62.13 H new ATOM 0 HA2 GLY A 12 -7.858 6.826 -2.337 1.00 53.30 H new ATOM 0 HA3 GLY A 12 -9.220 6.324 -3.319 1.00 53.30 H new ATOM 181 N GLY A 13 -9.080 3.772 -2.051 1.00 73.42 N ATOM 182 CA GLY A 13 -9.517 2.791 -1.075 1.00 73.51 C ATOM 183 C GLY A 13 -10.783 2.073 -1.501 1.00 10.34 C ATOM 184 O GLY A 13 -11.890 2.526 -1.209 1.00 40.41 O ATOM 0 H GLY A 13 -9.020 3.426 -3.009 1.00 73.42 H new ATOM 0 HA2 GLY A 13 -8.724 2.060 -0.919 1.00 73.51 H new ATOM 0 HA3 GLY A 13 -9.688 3.286 -0.119 1.00 73.51 H new ATOM 188 N VAL A 14 -10.621 0.951 -2.194 1.00 62.11 N ATOM 189 CA VAL A 14 -11.760 0.170 -2.661 1.00 63.44 C ATOM 190 C VAL A 14 -12.246 -0.792 -1.583 1.00 11.00 C ATOM 191 O VAL A 14 -13.446 -1.024 -1.438 1.00 64.05 O ATOM 192 CB VAL A 14 -11.408 -0.633 -3.928 1.00 51.44 C ATOM 193 CG1 VAL A 14 -12.652 -1.287 -4.508 1.00 74.54 C ATOM 194 CG2 VAL A 14 -10.739 0.265 -4.958 1.00 43.01 C ATOM 0 H VAL A 14 -9.712 0.562 -2.445 1.00 62.11 H new ATOM 0 HA VAL A 14 -12.554 0.879 -2.897 1.00 63.44 H new ATOM 0 HB VAL A 14 -10.706 -1.421 -3.655 1.00 51.44 H new ATOM 0 HG11 VAL A 14 -12.384 -1.850 -5.402 1.00 74.54 H new ATOM 0 HG12 VAL A 14 -13.085 -1.963 -3.770 1.00 74.54 H new ATOM 0 HG13 VAL A 14 -13.380 -0.518 -4.768 1.00 74.54 H new ATOM 0 HG21 VAL A 14 -10.497 -0.318 -5.847 1.00 43.01 H new ATOM 0 HG22 VAL A 14 -11.416 1.075 -5.229 1.00 43.01 H new ATOM 0 HG23 VAL A 14 -9.824 0.682 -4.537 1.00 43.01 H new ATOM 204 N GLY A 15 -11.305 -1.349 -0.826 1.00 73.34 N ATOM 205 CA GLY A 15 -11.658 -2.280 0.230 1.00 4.42 C ATOM 206 C GLY A 15 -11.206 -3.695 -0.069 1.00 60.23 C ATOM 207 O GLY A 15 -11.716 -4.654 0.511 1.00 3.23 O ATOM 0 H GLY A 15 -10.305 -1.172 -0.925 1.00 73.34 H new ATOM 0 HA2 GLY A 15 -11.209 -1.949 1.167 1.00 4.42 H new ATOM 0 HA3 GLY A 15 -12.739 -2.270 0.373 1.00 4.42 H new ATOM 211 N LYS A 16 -10.247 -3.829 -0.980 1.00 14.43 N ATOM 212 CA LYS A 16 -9.726 -5.137 -1.357 1.00 35.12 C ATOM 213 C LYS A 16 -8.776 -5.672 -0.291 1.00 24.13 C ATOM 214 O LYS A 16 -8.897 -6.817 0.145 1.00 51.02 O ATOM 215 CB LYS A 16 -9.004 -5.053 -2.703 1.00 53.34 C ATOM 216 CG LYS A 16 -9.856 -4.463 -3.814 1.00 61.34 C ATOM 217 CD LYS A 16 -11.150 -5.238 -3.996 1.00 33.24 C ATOM 218 CE LYS A 16 -10.884 -6.687 -4.375 1.00 52.24 C ATOM 219 NZ LYS A 16 -12.130 -7.389 -4.790 1.00 31.41 N ATOM 0 H LYS A 16 -9.815 -3.046 -1.471 1.00 14.43 H new ATOM 0 HA LYS A 16 -10.568 -5.824 -1.446 1.00 35.12 H new ATOM 0 HB2 LYS A 16 -8.104 -4.449 -2.586 1.00 53.34 H new ATOM 0 HB3 LYS A 16 -8.681 -6.052 -2.996 1.00 53.34 H new ATOM 0 HG2 LYS A 16 -10.084 -3.422 -3.585 1.00 61.34 H new ATOM 0 HG3 LYS A 16 -9.293 -4.469 -4.747 1.00 61.34 H new ATOM 0 HD2 LYS A 16 -11.729 -5.203 -3.073 1.00 33.24 H new ATOM 0 HD3 LYS A 16 -11.754 -4.763 -4.770 1.00 33.24 H new ATOM 0 HE2 LYS A 16 -10.159 -6.723 -5.188 1.00 52.24 H new ATOM 0 HE3 LYS A 16 -10.438 -7.208 -3.528 1.00 52.24 H new ATOM 0 HZ1 LYS A 16 -11.907 -8.373 -5.040 1.00 31.41 H new ATOM 0 HZ2 LYS A 16 -12.813 -7.377 -4.006 1.00 31.41 H new ATOM 0 HZ3 LYS A 16 -12.542 -6.907 -5.614 1.00 31.41 H new ATOM 233 N SER A 17 -7.830 -4.836 0.126 1.00 14.32 N ATOM 234 CA SER A 17 -6.858 -5.226 1.140 1.00 45.20 C ATOM 235 C SER A 17 -7.556 -5.781 2.378 1.00 44.51 C ATOM 236 O SER A 17 -7.016 -6.639 3.077 1.00 71.12 O ATOM 237 CB SER A 17 -5.984 -4.030 1.526 1.00 71.33 C ATOM 238 OG SER A 17 -5.255 -4.293 2.712 1.00 32.02 O ATOM 0 H SER A 17 -7.716 -3.884 -0.223 1.00 14.32 H new ATOM 0 HA SER A 17 -6.226 -6.008 0.720 1.00 45.20 H new ATOM 0 HB2 SER A 17 -5.293 -3.803 0.714 1.00 71.33 H new ATOM 0 HB3 SER A 17 -6.610 -3.149 1.668 1.00 71.33 H new ATOM 0 HG SER A 17 -5.239 -3.488 3.271 1.00 32.02 H new ATOM 244 N HIS A 18 -8.760 -5.283 2.643 1.00 25.44 N ATOM 245 CA HIS A 18 -9.533 -5.729 3.797 1.00 53.12 C ATOM 246 C HIS A 18 -9.687 -7.247 3.795 1.00 44.14 C ATOM 247 O HIS A 18 -9.804 -7.871 4.849 1.00 12.24 O ATOM 248 CB HIS A 18 -10.911 -5.066 3.800 1.00 1.44 C ATOM 249 CG HIS A 18 -10.883 -3.630 4.226 1.00 12.04 C ATOM 250 ND1 HIS A 18 -9.991 -2.711 3.716 1.00 1.34 N ATOM 251 CD2 HIS A 18 -11.646 -2.956 5.118 1.00 35.34 C ATOM 252 CE1 HIS A 18 -10.205 -1.534 4.278 1.00 73.14 C ATOM 253 NE2 HIS A 18 -11.205 -1.656 5.132 1.00 32.00 N ATOM 0 H HIS A 18 -9.221 -4.572 2.075 1.00 25.44 H new ATOM 0 HA HIS A 18 -8.994 -5.437 4.699 1.00 53.12 H new ATOM 0 HB2 HIS A 18 -11.339 -5.132 2.800 1.00 1.44 H new ATOM 0 HB3 HIS A 18 -11.571 -5.621 4.466 1.00 1.44 H new ATOM 0 HD2 HIS A 18 -12.452 -3.365 5.709 1.00 35.34 H new ATOM 0 HE1 HIS A 18 -9.656 -0.627 4.074 1.00 73.14 H new ATOM 0 HE2 HIS A 18 -11.587 -0.906 5.708 1.00 32.00 H new ATOM 261 N VAL A 19 -9.685 -7.835 2.603 1.00 71.43 N ATOM 262 CA VAL A 19 -9.824 -9.280 2.463 1.00 24.12 C ATOM 263 C VAL A 19 -8.549 -9.998 2.892 1.00 60.32 C ATOM 264 O VAL A 19 -8.592 -10.945 3.678 1.00 52.23 O ATOM 265 CB VAL A 19 -10.159 -9.674 1.013 1.00 60.35 C ATOM 266 CG1 VAL A 19 -10.281 -11.185 0.884 1.00 23.11 C ATOM 267 CG2 VAL A 19 -11.437 -8.987 0.556 1.00 32.51 C ATOM 0 H VAL A 19 -9.589 -7.333 1.720 1.00 71.43 H new ATOM 0 HA VAL A 19 -10.645 -9.584 3.112 1.00 24.12 H new ATOM 0 HB VAL A 19 -9.345 -9.343 0.368 1.00 60.35 H new ATOM 0 HG11 VAL A 19 -10.518 -11.444 -0.148 1.00 23.11 H new ATOM 0 HG12 VAL A 19 -9.338 -11.652 1.168 1.00 23.11 H new ATOM 0 HG13 VAL A 19 -11.075 -11.543 1.540 1.00 23.11 H new ATOM 0 HG21 VAL A 19 -11.659 -9.277 -0.471 1.00 32.51 H new ATOM 0 HG22 VAL A 19 -12.262 -9.285 1.203 1.00 32.51 H new ATOM 0 HG23 VAL A 19 -11.308 -7.906 0.608 1.00 32.51 H new ATOM 277 N TRP A 20 -7.416 -9.542 2.371 1.00 50.04 N ATOM 278 CA TRP A 20 -6.128 -10.141 2.700 1.00 64.11 C ATOM 279 C TRP A 20 -5.400 -9.319 3.758 1.00 63.30 C ATOM 280 O TRP A 20 -4.662 -9.862 4.581 1.00 14.34 O ATOM 281 CB TRP A 20 -5.262 -10.261 1.445 1.00 41.24 C ATOM 282 CG TRP A 20 -5.984 -10.871 0.281 1.00 25.24 C ATOM 283 CD1 TRP A 20 -6.745 -10.218 -0.645 1.00 43.23 C ATOM 284 CD2 TRP A 20 -6.013 -12.257 -0.077 1.00 42.14 C ATOM 285 NE1 TRP A 20 -7.246 -11.114 -1.559 1.00 5.04 N ATOM 286 CE2 TRP A 20 -6.810 -12.371 -1.233 1.00 34.31 C ATOM 287 CE3 TRP A 20 -5.441 -13.412 0.463 1.00 14.25 C ATOM 288 CZ2 TRP A 20 -7.050 -13.594 -1.853 1.00 70.45 C ATOM 289 CZ3 TRP A 20 -5.680 -14.625 -0.153 1.00 55.05 C ATOM 290 CH2 TRP A 20 -6.478 -14.709 -1.302 1.00 52.24 C ATOM 0 H TRP A 20 -7.363 -8.759 1.719 1.00 50.04 H new ATOM 0 HA TRP A 20 -6.311 -11.137 3.103 1.00 64.11 H new ATOM 0 HB2 TRP A 20 -4.904 -9.271 1.163 1.00 41.24 H new ATOM 0 HB3 TRP A 20 -4.383 -10.864 1.675 1.00 41.24 H new ATOM 0 HD1 TRP A 20 -6.927 -9.153 -0.658 1.00 43.23 H new ATOM 0 HE1 TRP A 20 -7.845 -10.881 -2.351 1.00 5.04 H new ATOM 0 HE3 TRP A 20 -4.823 -13.357 1.347 1.00 14.25 H new ATOM 0 HZ2 TRP A 20 -7.666 -13.661 -2.738 1.00 70.45 H new ATOM 0 HZ3 TRP A 20 -5.245 -15.524 0.258 1.00 55.05 H new ATOM 0 HH2 TRP A 20 -6.645 -15.672 -1.762 1.00 52.24 H new