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+ 169:sc= -0.0709 (180deg=-0.283) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 0:sc= -0.674 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.142) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.823 X(o=-0.82,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.444 0.066 -1.089 1.00 61.32 N ATOM 2 CA MET A 1 2.856 0.068 -1.455 1.00 53.43 C ATOM 3 C MET A 1 3.510 -1.266 -1.110 1.00 14.34 C ATOM 4 O MET A 1 4.728 -1.349 -0.950 1.00 71.41 O ATOM 5 CB MET A 1 3.587 1.208 -0.743 1.00 62.22 C ATOM 6 CG MET A 1 4.954 1.515 -1.333 1.00 50.11 C ATOM 7 SD MET A 1 5.513 3.187 -0.956 1.00 43.20 S ATOM 8 CE MET A 1 6.669 3.468 -2.296 1.00 33.14 C ATOM 0 H1 MET A 1 1.066 1.033 -1.158 1.00 61.32 H new ATOM 0 H2 MET A 1 0.919 -0.558 -1.735 1.00 61.32 H new ATOM 0 H3 MET A 1 1.339 -0.278 -0.113 1.00 61.32 H new ATOM 0 HA MET A 1 2.926 0.218 -2.532 1.00 53.43 H new ATOM 0 HB2 MET A 1 2.971 2.107 -0.786 1.00 62.22 H new ATOM 0 HB3 MET A 1 3.704 0.952 0.310 1.00 62.22 H new ATOM 0 HG2 MET A 1 5.680 0.798 -0.950 1.00 50.11 H new ATOM 0 HG3 MET A 1 4.917 1.384 -2.414 1.00 50.11 H new ATOM 0 HE1 MET A 1 7.101 4.464 -2.201 1.00 33.14 H new ATOM 0 HE2 MET A 1 7.463 2.723 -2.253 1.00 33.14 H new ATOM 0 HE3 MET A 1 6.147 3.388 -3.250 1.00 33.14 H new ATOM 18 N THR A 2 2.693 -2.308 -0.995 1.00 35.23 N ATOM 19 CA THR A 2 3.191 -3.638 -0.666 1.00 43.35 C ATOM 20 C THR A 2 2.893 -4.629 -1.786 1.00 11.33 C ATOM 21 O THR A 2 3.640 -5.583 -1.997 1.00 31.45 O ATOM 22 CB THR A 2 2.575 -4.161 0.645 1.00 43.12 C ATOM 23 OG1 THR A 2 3.245 -5.357 1.058 1.00 61.35 O ATOM 24 CG2 THR A 2 1.090 -4.439 0.472 1.00 72.13 C ATOM 0 H THR A 2 1.683 -2.257 -1.125 1.00 35.23 H new ATOM 0 HA THR A 2 4.270 -3.549 -0.541 1.00 43.35 H new ATOM 0 HB THR A 2 2.698 -3.394 1.410 1.00 43.12 H new ATOM 0 HG1 THR A 2 2.849 -5.682 1.893 1.00 61.35 H new ATOM 0 HG21 THR A 2 0.677 -4.807 1.411 1.00 72.13 H new ATOM 0 HG22 THR A 2 0.579 -3.520 0.186 1.00 72.13 H new ATOM 0 HG23 THR A 2 0.949 -5.189 -0.306 1.00 72.13 H new ATOM 32 N GLU A 3 1.797 -4.395 -2.501 1.00 13.45 N ATOM 33 CA GLU A 3 1.401 -5.268 -3.599 1.00 33.43 C ATOM 34 C GLU A 3 0.163 -4.725 -4.307 1.00 43.03 C ATOM 35 O GLU A 3 0.222 -4.341 -5.475 1.00 41.55 O ATOM 36 CB GLU A 3 1.126 -6.682 -3.081 1.00 62.05 C ATOM 37 CG GLU A 3 0.402 -7.566 -4.082 1.00 75.33 C ATOM 38 CD GLU A 3 0.356 -9.019 -3.651 1.00 70.32 C ATOM 39 OE1 GLU A 3 1.436 -9.631 -3.516 1.00 22.44 O ATOM 40 OE2 GLU A 3 -0.759 -9.544 -3.450 1.00 22.42 O ATOM 0 H GLU A 3 1.168 -3.608 -2.339 1.00 13.45 H new ATOM 0 HA GLU A 3 2.222 -5.303 -4.315 1.00 33.43 H new ATOM 0 HB2 GLU A 3 2.072 -7.152 -2.812 1.00 62.05 H new ATOM 0 HB3 GLU A 3 0.532 -6.617 -2.170 1.00 62.05 H new ATOM 0 HG2 GLU A 3 -0.615 -7.198 -4.216 1.00 75.33 H new ATOM 0 HG3 GLU A 3 0.898 -7.494 -5.050 1.00 75.33 H new ATOM 47 N TYR A 4 -0.956 -4.697 -3.592 1.00 41.03 N ATOM 48 CA TYR A 4 -2.209 -4.204 -4.152 1.00 45.04 C ATOM 49 C TYR A 4 -2.608 -2.879 -3.510 1.00 53.04 C ATOM 50 O TYR A 4 -3.367 -2.100 -4.087 1.00 15.33 O ATOM 51 CB TYR A 4 -3.321 -5.235 -3.955 1.00 23.33 C ATOM 52 CG TYR A 4 -3.275 -5.925 -2.610 1.00 63.42 C ATOM 53 CD1 TYR A 4 -3.541 -5.227 -1.439 1.00 51.01 C ATOM 54 CD2 TYR A 4 -2.966 -7.276 -2.511 1.00 64.52 C ATOM 55 CE1 TYR A 4 -3.499 -5.853 -0.209 1.00 33.44 C ATOM 56 CE2 TYR A 4 -2.923 -7.912 -1.285 1.00 41.50 C ATOM 57 CZ TYR A 4 -3.190 -7.196 -0.137 1.00 10.43 C ATOM 58 OH TYR A 4 -3.149 -7.824 1.087 1.00 2.40 O ATOM 0 H TYR A 4 -1.021 -5.010 -2.623 1.00 41.03 H new ATOM 0 HA TYR A 4 -2.061 -4.040 -5.219 1.00 45.04 H new ATOM 0 HB2 TYR A 4 -4.286 -4.742 -4.068 1.00 23.33 H new ATOM 0 HB3 TYR A 4 -3.252 -5.986 -4.742 1.00 23.33 H new ATOM 0 HD1 TYR A 4 -3.785 -4.176 -1.491 1.00 51.01 H new ATOM 0 HD2 TYR A 4 -2.756 -7.839 -3.408 1.00 64.52 H new ATOM 0 HE1 TYR A 4 -3.707 -5.295 0.692 1.00 33.44 H new ATOM 0 HE2 TYR A 4 -2.682 -8.963 -1.226 1.00 41.50 H new ATOM 0 HH TYR A 4 -3.362 -7.179 1.793 1.00 2.40 H new ATOM 68 N LYS A 5 -2.091 -2.630 -2.312 1.00 43.23 N ATOM 69 CA LYS A 5 -2.390 -1.399 -1.590 1.00 20.22 C ATOM 70 C LYS A 5 -1.938 -0.178 -2.384 1.00 64.23 C ATOM 71 O LYS A 5 -2.399 0.938 -2.143 1.00 10.11 O ATOM 72 CB LYS A 5 -1.710 -1.410 -0.219 1.00 45.21 C ATOM 73 CG LYS A 5 -2.498 -2.152 0.846 1.00 53.22 C ATOM 74 CD LYS A 5 -1.580 -2.846 1.838 1.00 40.41 C ATOM 75 CE LYS A 5 -1.733 -2.269 3.237 1.00 51.51 C ATOM 76 NZ LYS A 5 -0.801 -1.132 3.473 1.00 2.40 N ATOM 0 H LYS A 5 -1.462 -3.265 -1.820 1.00 43.23 H new ATOM 0 HA LYS A 5 -3.470 -1.341 -1.453 1.00 20.22 H new ATOM 0 HB2 LYS A 5 -0.725 -1.868 -0.315 1.00 45.21 H new ATOM 0 HB3 LYS A 5 -1.553 -0.382 0.107 1.00 45.21 H new ATOM 0 HG2 LYS A 5 -3.144 -1.452 1.375 1.00 53.22 H new ATOM 0 HG3 LYS A 5 -3.147 -2.889 0.372 1.00 53.22 H new ATOM 0 HD2 LYS A 5 -1.803 -3.913 1.857 1.00 40.41 H new ATOM 0 HD3 LYS A 5 -0.545 -2.742 1.512 1.00 40.41 H new ATOM 0 HE2 LYS A 5 -2.760 -1.933 3.381 1.00 51.51 H new ATOM 0 HE3 LYS A 5 -1.547 -3.050 3.974 1.00 51.51 H new ATOM 0 HZ1 LYS A 5 -0.936 -0.767 4.437 1.00 2.40 H new ATOM 0 HZ2 LYS A 5 0.180 -1.458 3.361 1.00 2.40 H new ATOM 0 HZ3 LYS A 5 -0.995 -0.376 2.786 1.00 2.40 H new ATOM 90 N LEU A 6 -1.034 -0.397 -3.333 1.00 70.01 N ATOM 91 CA LEU A 6 -0.520 0.686 -4.165 1.00 34.21 C ATOM 92 C LEU A 6 -1.511 1.041 -5.269 1.00 63.13 C ATOM 93 O LEU A 6 -1.417 2.104 -5.884 1.00 20.44 O ATOM 94 CB LEU A 6 0.824 0.291 -4.778 1.00 24.34 C ATOM 95 CG LEU A 6 0.854 -1.041 -5.529 1.00 4.22 C ATOM 96 CD1 LEU A 6 0.866 -0.806 -7.031 1.00 44.13 C ATOM 97 CD2 LEU A 6 2.062 -1.864 -5.106 1.00 62.52 C ATOM 0 H LEU A 6 -0.642 -1.314 -3.545 1.00 70.01 H new ATOM 0 HA LEU A 6 -0.380 1.562 -3.532 1.00 34.21 H new ATOM 0 HB2 LEU A 6 1.133 1.079 -5.464 1.00 24.34 H new ATOM 0 HB3 LEU A 6 1.567 0.253 -3.981 1.00 24.34 H new ATOM 0 HG LEU A 6 -0.047 -1.600 -5.277 1.00 4.22 H new ATOM 0 HD11 LEU A 6 0.887 -1.765 -7.549 1.00 44.13 H new ATOM 0 HD12 LEU A 6 -0.030 -0.257 -7.321 1.00 44.13 H new ATOM 0 HD13 LEU A 6 1.749 -0.228 -7.302 1.00 44.13 H new ATOM 0 HD21 LEU A 6 2.067 -2.808 -5.650 1.00 62.52 H new ATOM 0 HD22 LEU A 6 2.975 -1.311 -5.329 1.00 62.52 H new ATOM 0 HD23 LEU A 6 2.010 -2.062 -4.035 1.00 62.52 H new ATOM 109 N VAL A 7 -2.461 0.145 -5.515 1.00 72.23 N ATOM 110 CA VAL A 7 -3.472 0.365 -6.543 1.00 65.33 C ATOM 111 C VAL A 7 -4.853 0.548 -5.926 1.00 12.24 C ATOM 112 O VAL A 7 -5.516 1.562 -6.149 1.00 65.42 O ATOM 113 CB VAL A 7 -3.520 -0.806 -7.543 1.00 25.43 C ATOM 114 CG1 VAL A 7 -4.602 -0.574 -8.586 1.00 30.42 C ATOM 115 CG2 VAL A 7 -2.163 -0.998 -8.204 1.00 21.03 C ATOM 0 H VAL A 7 -2.552 -0.740 -5.017 1.00 72.23 H new ATOM 0 HA VAL A 7 -3.191 1.275 -7.073 1.00 65.33 H new ATOM 0 HB VAL A 7 -3.765 -1.717 -6.997 1.00 25.43 H new ATOM 0 HG11 VAL A 7 -4.621 -1.411 -9.283 1.00 30.42 H new ATOM 0 HG12 VAL A 7 -5.571 -0.491 -8.093 1.00 30.42 H new ATOM 0 HG13 VAL A 7 -4.391 0.347 -9.130 1.00 30.42 H new ATOM 0 HG21 VAL A 7 -2.215 -1.829 -8.907 1.00 21.03 H new ATOM 0 HG22 VAL A 7 -1.886 -0.089 -8.737 1.00 21.03 H new ATOM 0 HG23 VAL A 7 -1.414 -1.214 -7.442 1.00 21.03 H new ATOM 125 N VAL A 8 -5.283 -0.439 -5.146 1.00 61.23 N ATOM 126 CA VAL A 8 -6.586 -0.387 -4.494 1.00 2.50 C ATOM 127 C VAL A 8 -6.672 0.793 -3.532 1.00 44.22 C ATOM 128 O VAL A 8 -7.586 1.613 -3.618 1.00 42.23 O ATOM 129 CB VAL A 8 -6.880 -1.687 -3.722 1.00 40.50 C ATOM 130 CG1 VAL A 8 -8.228 -1.599 -3.023 1.00 71.31 C ATOM 131 CG2 VAL A 8 -6.832 -2.884 -4.659 1.00 33.24 C ATOM 0 H VAL A 8 -4.747 -1.285 -4.950 1.00 61.23 H new ATOM 0 HA VAL A 8 -7.330 -0.265 -5.282 1.00 2.50 H new ATOM 0 HB VAL A 8 -6.111 -1.820 -2.961 1.00 40.50 H new ATOM 0 HG11 VAL A 8 -8.419 -2.526 -2.483 1.00 71.31 H new ATOM 0 HG12 VAL A 8 -8.220 -0.765 -2.321 1.00 71.31 H new ATOM 0 HG13 VAL A 8 -9.012 -1.443 -3.764 1.00 71.31 H new ATOM 0 HG21 VAL A 8 -7.042 -3.794 -4.097 1.00 33.24 H new ATOM 0 HG22 VAL A 8 -7.578 -2.762 -5.444 1.00 33.24 H new ATOM 0 HG23 VAL A 8 -5.841 -2.955 -5.108 1.00 33.24 H new ATOM 141 N VAL A 9 -5.712 0.873 -2.615 1.00 52.35 N ATOM 142 CA VAL A 9 -5.678 1.954 -1.637 1.00 42.04 C ATOM 143 C VAL A 9 -4.931 3.166 -2.183 1.00 64.43 C ATOM 144 O VAL A 9 -5.166 4.296 -1.759 1.00 51.23 O ATOM 145 CB VAL A 9 -5.011 1.502 -0.325 1.00 22.03 C ATOM 146 CG1 VAL A 9 -5.175 2.565 0.751 1.00 24.42 C ATOM 147 CG2 VAL A 9 -5.588 0.172 0.135 1.00 15.14 C ATOM 0 H VAL A 9 -4.948 0.202 -2.529 1.00 52.35 H new ATOM 0 HA VAL A 9 -6.713 2.230 -1.434 1.00 42.04 H new ATOM 0 HB VAL A 9 -3.945 1.366 -0.507 1.00 22.03 H new ATOM 0 HG11 VAL A 9 -4.697 2.228 1.671 1.00 24.42 H new ATOM 0 HG12 VAL A 9 -4.710 3.493 0.419 1.00 24.42 H new ATOM 0 HG13 VAL A 9 -6.236 2.736 0.935 1.00 24.42 H new ATOM 0 HG21 VAL A 9 -5.105 -0.132 1.064 1.00 15.14 H new ATOM 0 HG22 VAL A 9 -6.660 0.278 0.301 1.00 15.14 H new ATOM 0 HG23 VAL A 9 -5.413 -0.585 -0.630 1.00 15.14 H new ATOM 157 N GLY A 10 -4.028 2.921 -3.128 1.00 43.13 N ATOM 158 CA GLY A 10 -3.259 4.002 -3.718 1.00 34.02 C ATOM 159 C GLY A 10 -4.112 4.923 -4.567 1.00 52.24 C ATOM 160 O GLY A 10 -3.727 6.059 -4.841 1.00 41.35 O ATOM 0 H GLY A 10 -3.815 1.994 -3.495 1.00 43.13 H new ATOM 0 HA2 GLY A 10 -2.783 4.580 -2.926 1.00 34.02 H new ATOM 0 HA3 GLY A 10 -2.461 3.584 -4.331 1.00 34.02 H new ATOM 164 N ALA A 11 -5.274 4.432 -4.987 1.00 3.22 N ATOM 165 CA ALA A 11 -6.183 5.219 -5.810 1.00 53.40 C ATOM 166 C ALA A 11 -7.225 5.930 -4.952 1.00 61.41 C ATOM 167 O ALA A 11 -7.598 7.069 -5.228 1.00 74.20 O ATOM 168 CB ALA A 11 -6.863 4.332 -6.842 1.00 61.12 C ATOM 0 H ALA A 11 -5.607 3.493 -4.770 1.00 3.22 H new ATOM 0 HA ALA A 11 -5.598 5.978 -6.329 1.00 53.40 H new ATOM 0 HB1 ALA A 11 -7.539 4.933 -7.450 1.00 61.12 H new ATOM 0 HB2 ALA A 11 -6.109 3.875 -7.483 1.00 61.12 H new ATOM 0 HB3 ALA A 11 -7.429 3.551 -6.334 1.00 61.12 H new ATOM 174 N GLY A 12 -7.691 5.248 -3.910 1.00 73.10 N ATOM 175 CA GLY A 12 -8.686 5.830 -3.028 1.00 74.34 C ATOM 176 C GLY A 12 -9.062 4.905 -1.888 1.00 22.24 C ATOM 177 O GLY A 12 -9.136 5.328 -0.735 1.00 21.12 O ATOM 0 H GLY A 12 -7.397 4.303 -3.661 1.00 73.10 H new ATOM 0 HA2 GLY A 12 -8.303 6.766 -2.621 1.00 74.34 H new ATOM 0 HA3 GLY A 12 -9.579 6.074 -3.603 1.00 74.34 H new ATOM 181 N GLY A 13 -9.301 3.637 -2.210 1.00 14.14 N ATOM 182 CA GLY A 13 -9.670 2.670 -1.192 1.00 53.31 C ATOM 183 C GLY A 13 -10.927 1.902 -1.551 1.00 2.02 C ATOM 184 O GLY A 13 -12.030 2.285 -1.162 1.00 11.35 O ATOM 0 H GLY A 13 -9.246 3.262 -3.157 1.00 14.14 H new ATOM 0 HA2 GLY A 13 -8.848 1.969 -1.047 1.00 53.31 H new ATOM 0 HA3 GLY A 13 -9.821 3.185 -0.243 1.00 53.31 H new ATOM 188 N VAL A 14 -10.761 0.815 -2.297 1.00 60.50 N ATOM 189 CA VAL A 14 -11.891 -0.009 -2.709 1.00 70.51 C ATOM 190 C VAL A 14 -12.330 -0.942 -1.586 1.00 0.24 C ATOM 191 O VAL A 14 -13.523 -1.153 -1.370 1.00 43.30 O ATOM 192 CB VAL A 14 -11.549 -0.849 -3.954 1.00 63.31 C ATOM 193 CG1 VAL A 14 -12.790 -1.552 -4.482 1.00 52.35 C ATOM 194 CG2 VAL A 14 -10.922 0.025 -5.030 1.00 30.30 C ATOM 0 H VAL A 14 -9.855 0.484 -2.629 1.00 60.50 H new ATOM 0 HA VAL A 14 -12.707 0.672 -2.952 1.00 70.51 H new ATOM 0 HB VAL A 14 -10.824 -1.611 -3.669 1.00 63.31 H new ATOM 0 HG11 VAL A 14 -12.528 -2.140 -5.361 1.00 52.35 H new ATOM 0 HG12 VAL A 14 -13.191 -2.210 -3.711 1.00 52.35 H new ATOM 0 HG13 VAL A 14 -13.541 -0.810 -4.752 1.00 52.35 H new ATOM 0 HG21 VAL A 14 -10.687 -0.585 -5.902 1.00 30.30 H new ATOM 0 HG22 VAL A 14 -11.622 0.811 -5.314 1.00 30.30 H new ATOM 0 HG23 VAL A 14 -10.007 0.476 -4.645 1.00 30.30 H new ATOM 204 N GLY A 15 -11.356 -1.498 -0.871 1.00 73.10 N ATOM 205 CA GLY A 15 -11.662 -2.402 0.223 1.00 52.43 C ATOM 206 C GLY A 15 -11.151 -3.807 -0.026 1.00 11.10 C ATOM 207 O GLY A 15 -11.619 -4.764 0.591 1.00 23.30 O ATOM 0 H GLY A 15 -10.361 -1.339 -1.030 1.00 73.10 H new ATOM 0 HA2 GLY A 15 -11.222 -2.016 1.143 1.00 52.43 H new ATOM 0 HA3 GLY A 15 -12.741 -2.433 0.374 1.00 52.43 H new ATOM 211 N LYS A 16 -10.189 -3.933 -0.934 1.00 11.23 N ATOM 212 CA LYS A 16 -9.613 -5.231 -1.264 1.00 74.01 C ATOM 213 C LYS A 16 -8.605 -5.665 -0.205 1.00 12.43 C ATOM 214 O LYS A 16 -8.682 -6.775 0.322 1.00 54.33 O ATOM 215 CB LYS A 16 -8.937 -5.178 -2.636 1.00 2.23 C ATOM 216 CG LYS A 16 -9.856 -4.709 -3.750 1.00 15.22 C ATOM 217 CD LYS A 16 -11.103 -5.572 -3.844 1.00 73.13 C ATOM 218 CE LYS A 16 -10.756 -7.022 -4.145 1.00 42.13 C ATOM 219 NZ LYS A 16 -10.094 -7.170 -5.471 1.00 52.12 N ATOM 0 H LYS A 16 -9.792 -3.151 -1.455 1.00 11.23 H new ATOM 0 HA LYS A 16 -10.421 -5.962 -1.292 1.00 74.01 H new ATOM 0 HB2 LYS A 16 -8.076 -4.511 -2.582 1.00 2.23 H new ATOM 0 HB3 LYS A 16 -8.557 -6.169 -2.883 1.00 2.23 H new ATOM 0 HG2 LYS A 16 -10.142 -3.672 -3.574 1.00 15.22 H new ATOM 0 HG3 LYS A 16 -9.321 -4.736 -4.700 1.00 15.22 H new ATOM 0 HD2 LYS A 16 -11.657 -5.516 -2.907 1.00 73.13 H new ATOM 0 HD3 LYS A 16 -11.757 -5.184 -4.624 1.00 73.13 H new ATOM 0 HE2 LYS A 16 -10.098 -7.407 -3.366 1.00 42.13 H new ATOM 0 HE3 LYS A 16 -11.664 -7.625 -4.123 1.00 42.13 H new ATOM 0 HZ1 LYS A 16 -10.042 -8.178 -5.722 1.00 52.12 H new ATOM 0 HZ2 LYS A 16 -10.644 -6.661 -6.192 1.00 52.12 H new ATOM 0 HZ3 LYS A 16 -9.133 -6.775 -5.425 1.00 52.12 H new ATOM 233 N SER A 17 -7.661 -4.781 0.104 1.00 33.22 N ATOM 234 CA SER A 17 -6.637 -5.074 1.099 1.00 25.14 C ATOM 235 C SER A 17 -7.267 -5.552 2.404 1.00 10.40 C ATOM 236 O SER A 17 -6.684 -6.357 3.131 1.00 43.32 O ATOM 237 CB SER A 17 -5.778 -3.834 1.358 1.00 31.44 C ATOM 238 OG SER A 17 -5.031 -3.972 2.554 1.00 21.45 O ATOM 0 H SER A 17 -7.585 -3.857 -0.321 1.00 33.22 H new ATOM 0 HA SER A 17 -6.004 -5.871 0.709 1.00 25.14 H new ATOM 0 HB2 SER A 17 -5.101 -3.675 0.519 1.00 31.44 H new ATOM 0 HB3 SER A 17 -6.416 -2.953 1.424 1.00 31.44 H new ATOM 0 HG SER A 17 -4.490 -3.168 2.696 1.00 21.45 H new ATOM 244 N HIS A 18 -8.463 -5.049 2.695 1.00 61.22 N ATOM 245 CA HIS A 18 -9.174 -5.424 3.912 1.00 74.14 C ATOM 246 C HIS A 18 -9.308 -6.940 4.018 1.00 62.34 C ATOM 247 O HIS A 18 -9.391 -7.491 5.115 1.00 22.24 O ATOM 248 CB HIS A 18 -10.559 -4.776 3.939 1.00 43.55 C ATOM 249 CG HIS A 18 -10.518 -3.279 3.965 1.00 54.45 C ATOM 250 ND1 HIS A 18 -9.390 -2.562 4.303 1.00 40.13 N ATOM 251 CD2 HIS A 18 -11.476 -2.362 3.690 1.00 31.21 C ATOM 252 CE1 HIS A 18 -9.656 -1.269 4.237 1.00 62.51 C ATOM 253 NE2 HIS A 18 -10.915 -1.121 3.867 1.00 70.41 N ATOM 0 H HIS A 18 -8.959 -4.381 2.105 1.00 61.22 H new ATOM 0 HA HIS A 18 -8.597 -5.067 4.765 1.00 74.14 H new ATOM 0 HB2 HIS A 18 -11.121 -5.101 3.063 1.00 43.55 H new ATOM 0 HB3 HIS A 18 -11.101 -5.132 4.815 1.00 43.55 H new ATOM 0 HD2 HIS A 18 -12.492 -2.568 3.388 1.00 31.21 H new ATOM 0 HE1 HIS A 18 -8.962 -0.469 4.450 1.00 62.51 H new ATOM 0 HE2 HIS A 18 -11.393 -0.230 3.734 1.00 70.41 H new ATOM 261 N VAL A 19 -9.329 -7.610 2.869 1.00 4.53 N ATOM 262 CA VAL A 19 -9.452 -9.062 2.833 1.00 44.10 C ATOM 263 C VAL A 19 -8.102 -9.734 3.061 1.00 12.41 C ATOM 264 O VAL A 19 -7.946 -10.539 3.979 1.00 42.11 O ATOM 265 CB VAL A 19 -10.031 -9.543 1.489 1.00 14.44 C ATOM 266 CG1 VAL A 19 -10.274 -11.044 1.519 1.00 43.02 C ATOM 267 CG2 VAL A 19 -11.315 -8.793 1.165 1.00 30.40 C ATOM 0 H VAL A 19 -9.262 -7.170 1.951 1.00 4.53 H new ATOM 0 HA VAL A 19 -10.134 -9.342 3.636 1.00 44.10 H new ATOM 0 HB VAL A 19 -9.305 -9.333 0.703 1.00 14.44 H new ATOM 0 HG11 VAL A 19 -10.683 -11.366 0.561 1.00 43.02 H new ATOM 0 HG12 VAL A 19 -9.333 -11.561 1.704 1.00 43.02 H new ATOM 0 HG13 VAL A 19 -10.981 -11.282 2.314 1.00 43.02 H new ATOM 0 HG21 VAL A 19 -11.711 -9.145 0.212 1.00 30.40 H new ATOM 0 HG22 VAL A 19 -12.049 -8.971 1.951 1.00 30.40 H new ATOM 0 HG23 VAL A 19 -11.106 -7.725 1.099 1.00 30.40 H new ATOM 277 N TRP A 20 -7.131 -9.397 2.221 1.00 43.33 N ATOM 278 CA TRP A 20 -5.793 -9.967 2.331 1.00 21.41 C ATOM 279 C TRP A 20 -4.900 -9.096 3.207 1.00 1.12 C ATOM 280 O TRP A 20 -4.025 -9.598 3.913 1.00 43.12 O ATOM 281 CB TRP A 20 -5.168 -10.127 0.944 1.00 32.01 C ATOM 282 CG TRP A 20 -6.044 -10.870 -0.020 1.00 5.53 C ATOM 283 CD1 TRP A 20 -6.943 -10.329 -0.893 1.00 73.04 C ATOM 284 CD2 TRP A 20 -6.103 -12.288 -0.205 1.00 53.14 C ATOM 285 NE1 TRP A 20 -7.559 -11.326 -1.611 1.00 61.11 N ATOM 286 CE2 TRP A 20 -7.060 -12.537 -1.208 1.00 55.25 C ATOM 287 CE3 TRP A 20 -5.440 -13.372 0.376 1.00 11.32 C ATOM 288 CZ2 TRP A 20 -7.369 -13.824 -1.639 1.00 74.22 C ATOM 289 CZ3 TRP A 20 -5.748 -14.649 -0.052 1.00 50.11 C ATOM 290 CH2 TRP A 20 -6.705 -14.867 -1.052 1.00 41.43 C ATOM 0 H TRP A 20 -7.245 -8.732 1.456 1.00 43.33 H new ATOM 0 HA TRP A 20 -5.881 -10.948 2.797 1.00 21.41 H new ATOM 0 HB2 TRP A 20 -4.947 -9.140 0.537 1.00 32.01 H new ATOM 0 HB3 TRP A 20 -4.218 -10.652 1.040 1.00 32.01 H new ATOM 0 HD1 TRP A 20 -7.141 -9.273 -1.003 1.00 73.04 H new ATOM 0 HE1 TRP A 20 -8.272 -11.187 -2.327 1.00 61.11 H new ATOM 0 HE3 TRP A 20 -4.700 -13.214 1.146 1.00 11.32 H new ATOM 0 HZ2 TRP A 20 -8.107 -13.994 -2.409 1.00 74.22 H new ATOM 0 HZ3 TRP A 20 -5.242 -15.494 0.392 1.00 50.11 H new ATOM 0 HH2 TRP A 20 -6.923 -15.877 -1.366 1.00 41.43 H new TER 301 TRP A 20