USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.796 X(o=-0.8,f=-1.1) USER MOD Single : A 20 HIS : no HE2:sc= -0.898 X(o=-0.9,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -5.460 -15.566 0.389 1.00 51.55 N ATOM 11 CA LEU A 2 -5.524 -14.467 -0.570 1.00 60.54 C ATOM 12 C LEU A 2 -5.005 -13.174 0.050 1.00 15.32 C ATOM 13 O LEU A 2 -4.535 -12.280 -0.656 1.00 32.32 O ATOM 14 CB LEU A 2 -6.961 -14.274 -1.056 1.00 11.40 C ATOM 15 CG LEU A 2 -7.590 -15.464 -1.782 1.00 70.10 C ATOM 16 CD1 LEU A 2 -6.608 -16.064 -2.776 1.00 61.34 C ATOM 17 CD2 LEU A 2 -8.051 -16.515 -0.783 1.00 42.31 C ATOM 0 HA LEU A 2 -4.890 -14.719 -1.420 1.00 60.54 H new ATOM 0 HB2 LEU A 2 -7.584 -14.028 -0.196 1.00 11.40 H new ATOM 0 HB3 LEU A 2 -6.985 -13.413 -1.724 1.00 11.40 H new ATOM 0 HG LEU A 2 -8.461 -15.109 -2.333 1.00 70.10 H new ATOM 0 HD11 LEU A 2 -7.074 -16.909 -3.283 1.00 61.34 H new ATOM 0 HD12 LEU A 2 -6.328 -15.310 -3.511 1.00 61.34 H new ATOM 0 HD13 LEU A 2 -5.717 -16.404 -2.248 1.00 61.34 H new ATOM 0 HD21 LEU A 2 -8.496 -17.354 -1.317 1.00 42.31 H new ATOM 0 HD22 LEU A 2 -7.197 -16.865 -0.203 1.00 42.31 H new ATOM 0 HD23 LEU A 2 -8.791 -16.079 -0.112 1.00 42.31 H new ATOM 29 N PHE A 3 -5.092 -13.080 1.372 1.00 14.11 N ATOM 30 CA PHE A 3 -4.631 -11.895 2.087 1.00 74.35 C ATOM 31 C PHE A 3 -3.116 -11.927 2.270 1.00 3.41 C ATOM 32 O PHE A 3 -2.465 -10.885 2.328 1.00 12.24 O ATOM 33 CB PHE A 3 -5.318 -11.796 3.449 1.00 23.33 C ATOM 34 CG PHE A 3 -6.254 -10.627 3.565 1.00 60.12 C ATOM 35 CD1 PHE A 3 -7.475 -10.633 2.911 1.00 14.23 C ATOM 36 CD2 PHE A 3 -5.913 -9.523 4.329 1.00 13.31 C ATOM 37 CE1 PHE A 3 -8.338 -9.557 3.015 1.00 71.34 C ATOM 38 CE2 PHE A 3 -6.771 -8.445 4.437 1.00 71.03 C ATOM 39 CZ PHE A 3 -7.986 -8.463 3.780 1.00 61.21 C ATOM 0 H PHE A 3 -5.478 -13.810 1.971 1.00 14.11 H new ATOM 0 HA PHE A 3 -4.890 -11.018 1.493 1.00 74.35 H new ATOM 0 HB2 PHE A 3 -5.873 -12.715 3.635 1.00 23.33 H new ATOM 0 HB3 PHE A 3 -4.557 -11.721 4.226 1.00 23.33 H new ATOM 0 HD1 PHE A 3 -7.756 -11.487 2.313 1.00 14.23 H new ATOM 0 HD2 PHE A 3 -4.965 -9.504 4.846 1.00 13.31 H new ATOM 0 HE1 PHE A 3 -9.286 -9.573 2.498 1.00 71.34 H new ATOM 0 HE2 PHE A 3 -6.492 -7.590 5.034 1.00 71.03 H new ATOM 0 HZ PHE A 3 -8.659 -7.623 3.865 1.00 61.21 H new ATOM 49 N GLY A 4 -2.561 -13.132 2.360 1.00 33.00 N ATOM 50 CA GLY A 4 -1.128 -13.277 2.536 1.00 2.13 C ATOM 51 C GLY A 4 -0.335 -12.486 1.515 1.00 74.00 C ATOM 52 O GLY A 4 0.778 -12.040 1.792 1.00 4.13 O ATOM 0 H GLY A 4 -3.078 -14.010 2.314 1.00 33.00 H new ATOM 0 HA2 GLY A 4 -0.853 -12.949 3.538 1.00 2.13 H new ATOM 0 HA3 GLY A 4 -0.861 -14.331 2.461 1.00 2.13 H new ATOM 56 N VAL A 5 -0.908 -12.312 0.329 1.00 15.24 N ATOM 57 CA VAL A 5 -0.248 -11.569 -0.739 1.00 22.51 C ATOM 58 C VAL A 5 -0.733 -10.125 -0.784 1.00 12.10 C ATOM 59 O VAL A 5 -0.032 -9.238 -1.276 1.00 22.43 O ATOM 60 CB VAL A 5 -0.489 -12.225 -2.111 1.00 30.12 C ATOM 61 CG1 VAL A 5 0.177 -11.417 -3.214 1.00 65.03 C ATOM 62 CG2 VAL A 5 0.014 -13.660 -2.112 1.00 32.30 C ATOM 0 H VAL A 5 -1.829 -12.676 0.083 1.00 15.24 H new ATOM 0 HA VAL A 5 0.820 -11.583 -0.522 1.00 22.51 H new ATOM 0 HB VAL A 5 -1.562 -12.241 -2.303 1.00 30.12 H new ATOM 0 HG11 VAL A 5 -0.004 -11.896 -4.176 1.00 65.03 H new ATOM 0 HG12 VAL A 5 -0.237 -10.409 -3.227 1.00 65.03 H new ATOM 0 HG13 VAL A 5 1.250 -11.366 -3.030 1.00 65.03 H new ATOM 0 HG21 VAL A 5 -0.165 -14.108 -3.090 1.00 32.30 H new ATOM 0 HG22 VAL A 5 1.083 -13.671 -1.898 1.00 32.30 H new ATOM 0 HG23 VAL A 5 -0.515 -14.231 -1.349 1.00 32.30 H new ATOM 72 N LEU A 6 -1.935 -9.894 -0.269 1.00 13.43 N ATOM 73 CA LEU A 6 -2.515 -8.555 -0.251 1.00 72.02 C ATOM 74 C LEU A 6 -1.563 -7.559 0.403 1.00 13.21 C ATOM 75 O LEU A 6 -1.593 -6.366 0.100 1.00 74.30 O ATOM 76 CB LEU A 6 -3.850 -8.567 0.495 1.00 11.34 C ATOM 77 CG LEU A 6 -5.098 -8.769 -0.366 1.00 31.33 C ATOM 78 CD1 LEU A 6 -6.341 -8.848 0.506 1.00 2.24 C ATOM 79 CD2 LEU A 6 -5.230 -7.647 -1.386 1.00 63.24 C ATOM 0 H LEU A 6 -2.527 -10.616 0.142 1.00 13.43 H new ATOM 0 HA LEU A 6 -2.685 -8.245 -1.282 1.00 72.02 H new ATOM 0 HB2 LEU A 6 -3.818 -9.358 1.244 1.00 11.34 H new ATOM 0 HB3 LEU A 6 -3.952 -7.624 1.032 1.00 11.34 H new ATOM 0 HG LEU A 6 -4.996 -9.712 -0.904 1.00 31.33 H new ATOM 0 HD11 LEU A 6 -7.219 -8.992 -0.124 1.00 2.24 H new ATOM 0 HD12 LEU A 6 -6.248 -9.686 1.196 1.00 2.24 H new ATOM 0 HD13 LEU A 6 -6.448 -7.922 1.072 1.00 2.24 H new ATOM 0 HD21 LEU A 6 -6.123 -7.807 -1.990 1.00 63.24 H new ATOM 0 HD22 LEU A 6 -5.309 -6.691 -0.868 1.00 63.24 H new ATOM 0 HD23 LEU A 6 -4.352 -7.638 -2.032 1.00 63.24 H new ATOM 91 N ALA A 7 -0.718 -8.056 1.300 1.00 30.03 N ATOM 92 CA ALA A 7 0.245 -7.210 1.993 1.00 74.33 C ATOM 93 C ALA A 7 1.184 -6.524 1.007 1.00 14.13 C ATOM 94 O ALA A 7 1.710 -5.446 1.280 1.00 43.01 O ATOM 95 CB ALA A 7 1.040 -8.030 2.997 1.00 61.45 C ATOM 0 H ALA A 7 -0.681 -9.041 1.564 1.00 30.03 H new ATOM 0 HA ALA A 7 -0.307 -6.436 2.527 1.00 74.33 H new ATOM 0 HB1 ALA A 7 1.756 -7.386 3.508 1.00 61.45 H new ATOM 0 HB2 ALA A 7 0.361 -8.468 3.728 1.00 61.45 H new ATOM 0 HB3 ALA A 7 1.574 -8.824 2.476 1.00 61.45 H new ATOM 101 N LYS A 8 1.391 -7.157 -0.144 1.00 34.24 N ATOM 102 CA LYS A 8 2.265 -6.609 -1.173 1.00 43.41 C ATOM 103 C LYS A 8 1.755 -5.255 -1.656 1.00 44.43 C ATOM 104 O LYS A 8 2.499 -4.475 -2.249 1.00 45.34 O ATOM 105 CB LYS A 8 2.368 -7.576 -2.353 1.00 72.55 C ATOM 106 CG LYS A 8 3.768 -7.680 -2.935 1.00 54.01 C ATOM 107 CD LYS A 8 3.794 -7.281 -4.401 1.00 23.13 C ATOM 108 CE LYS A 8 5.211 -7.002 -4.878 1.00 44.11 C ATOM 109 NZ LYS A 8 5.483 -5.542 -4.983 1.00 4.42 N ATOM 0 H LYS A 8 0.964 -8.051 -0.387 1.00 34.24 H new ATOM 0 HA LYS A 8 3.254 -6.471 -0.737 1.00 43.41 H new ATOM 0 HB2 LYS A 8 2.043 -8.565 -2.030 1.00 72.55 H new ATOM 0 HB3 LYS A 8 1.681 -7.255 -3.136 1.00 72.55 H new ATOM 0 HG2 LYS A 8 4.446 -7.040 -2.371 1.00 54.01 H new ATOM 0 HG3 LYS A 8 4.132 -8.702 -2.829 1.00 54.01 H new ATOM 0 HD2 LYS A 8 3.356 -8.077 -5.004 1.00 23.13 H new ATOM 0 HD3 LYS A 8 3.178 -6.394 -4.549 1.00 23.13 H new ATOM 0 HE2 LYS A 8 5.922 -7.455 -4.188 1.00 44.11 H new ATOM 0 HE3 LYS A 8 5.366 -7.471 -5.850 1.00 44.11 H new ATOM 0 HZ1 LYS A 8 6.459 -5.393 -5.311 1.00 4.42 H new ATOM 0 HZ2 LYS A 8 4.821 -5.113 -5.661 1.00 4.42 H new ATOM 0 HZ3 LYS A 8 5.360 -5.098 -4.051 1.00 4.42 H new ATOM 123 N VAL A 9 0.480 -4.981 -1.397 1.00 62.32 N ATOM 124 CA VAL A 9 -0.129 -3.720 -1.803 1.00 71.42 C ATOM 125 C VAL A 9 -0.843 -3.053 -0.633 1.00 43.13 C ATOM 126 O VAL A 9 -1.973 -2.584 -0.766 1.00 74.04 O ATOM 127 CB VAL A 9 -1.133 -3.927 -2.952 1.00 22.14 C ATOM 128 CG1 VAL A 9 -1.455 -2.601 -3.625 1.00 53.34 C ATOM 129 CG2 VAL A 9 -0.592 -4.929 -3.960 1.00 71.32 C ATOM 0 H VAL A 9 -0.151 -5.616 -0.908 1.00 62.32 H new ATOM 0 HA VAL A 9 0.679 -3.074 -2.148 1.00 71.42 H new ATOM 0 HB VAL A 9 -2.056 -4.330 -2.536 1.00 22.14 H new ATOM 0 HG11 VAL A 9 -2.166 -2.767 -4.434 1.00 53.34 H new ATOM 0 HG12 VAL A 9 -1.889 -1.918 -2.895 1.00 53.34 H new ATOM 0 HG13 VAL A 9 -0.541 -2.166 -4.029 1.00 53.34 H new ATOM 0 HG21 VAL A 9 -1.315 -5.062 -4.765 1.00 71.32 H new ATOM 0 HG22 VAL A 9 0.346 -4.559 -4.373 1.00 71.32 H new ATOM 0 HG23 VAL A 9 -0.419 -5.885 -3.466 1.00 71.32 H new ATOM 139 N ALA A 10 -0.174 -3.013 0.516 1.00 3.14 N ATOM 140 CA ALA A 10 -0.744 -2.400 1.710 1.00 54.44 C ATOM 141 C ALA A 10 0.350 -1.976 2.684 1.00 53.03 C ATOM 142 O ALA A 10 0.813 -2.813 3.434 1.00 31.21 O ATOM 143 CB ALA A 10 -1.711 -3.360 2.386 1.00 34.03 C ATOM 0 H ALA A 10 0.762 -3.397 0.645 1.00 3.14 H new ATOM 0 HA ALA A 10 -1.290 -1.507 1.405 1.00 54.44 H new ATOM 0 HB1 ALA A 10 -2.129 -2.889 3.276 1.00 34.03 H new ATOM 0 HB2 ALA A 10 -2.517 -3.611 1.696 1.00 34.03 H new ATOM 0 HB3 ALA A 10 -1.181 -4.269 2.671 1.00 34.03 H new ATOM 168 N HIS A 12 3.187 0.256 1.394 1.00 53.13 N ATOM 169 CA HIS A 12 4.140 0.862 0.471 1.00 45.10 C ATOM 170 C HIS A 12 3.417 1.622 -0.636 1.00 21.31 C ATOM 171 O HIS A 12 3.992 2.499 -1.281 1.00 64.31 O ATOM 172 CB HIS A 12 5.046 -0.208 -0.137 1.00 53.15 C ATOM 173 CG HIS A 12 4.476 -0.850 -1.364 1.00 12.32 C ATOM 174 ND1 HIS A 12 5.154 -0.918 -2.563 1.00 63.31 N ATOM 175 CD2 HIS A 12 3.283 -1.455 -1.574 1.00 63.34 C ATOM 176 CE1 HIS A 12 4.403 -1.536 -3.456 1.00 52.53 C ATOM 177 NE2 HIS A 12 3.263 -1.873 -2.882 1.00 11.32 N ATOM 0 HA HIS A 12 4.752 1.568 1.033 1.00 45.10 H new ATOM 0 HB2 HIS A 12 6.008 0.241 -0.385 1.00 53.15 H new ATOM 0 HB3 HIS A 12 5.237 -0.978 0.610 1.00 53.15 H new ATOM 0 HD2 HIS A 12 2.494 -1.585 -0.848 1.00 63.34 H new ATOM 0 HE1 HIS A 12 4.675 -1.733 -4.482 1.00 52.53 H new ATOM 0 HE2 HIS A 12 2.493 -2.364 -3.336 1.00 11.32 H new ATOM 185 N VAL A 13 2.150 1.278 -0.853 1.00 44.04 N ATOM 186 CA VAL A 13 1.348 1.928 -1.883 1.00 62.33 C ATOM 187 C VAL A 13 1.335 3.441 -1.695 1.00 0.43 C ATOM 188 O VAL A 13 1.830 4.186 -2.542 1.00 3.23 O ATOM 189 CB VAL A 13 -0.101 1.408 -1.875 1.00 11.34 C ATOM 190 CG1 VAL A 13 -0.956 2.193 -2.859 1.00 20.22 C ATOM 191 CG2 VAL A 13 -0.136 -0.078 -2.195 1.00 72.24 C ATOM 0 H VAL A 13 1.658 0.554 -0.330 1.00 44.04 H new ATOM 0 HA VAL A 13 1.807 1.688 -2.842 1.00 62.33 H new ATOM 0 HB VAL A 13 -0.514 1.551 -0.876 1.00 11.34 H new ATOM 0 HG11 VAL A 13 -1.977 1.811 -2.839 1.00 20.22 H new ATOM 0 HG12 VAL A 13 -0.957 3.247 -2.580 1.00 20.22 H new ATOM 0 HG13 VAL A 13 -0.547 2.084 -3.864 1.00 20.22 H new ATOM 0 HG21 VAL A 13 -1.168 -0.428 -2.185 1.00 72.24 H new ATOM 0 HG22 VAL A 13 0.295 -0.248 -3.182 1.00 72.24 H new ATOM 0 HG23 VAL A 13 0.440 -0.625 -1.448 1.00 72.24 H new ATOM 201 N VAL A 14 0.765 3.889 -0.581 1.00 55.41 N ATOM 202 CA VAL A 14 0.689 5.314 -0.282 1.00 3.14 C ATOM 203 C VAL A 14 2.062 5.969 -0.372 1.00 24.35 C ATOM 204 O VAL A 14 2.180 7.146 -0.712 1.00 13.24 O ATOM 205 CB VAL A 14 0.104 5.563 1.122 1.00 74.43 C ATOM 206 CG1 VAL A 14 0.134 7.045 1.459 1.00 54.20 C ATOM 207 CG2 VAL A 14 -1.312 5.015 1.213 1.00 72.10 C ATOM 0 H VAL A 14 0.349 3.286 0.129 1.00 55.41 H new ATOM 0 HA VAL A 14 0.029 5.758 -1.027 1.00 3.14 H new ATOM 0 HB VAL A 14 0.720 5.038 1.852 1.00 74.43 H new ATOM 0 HG11 VAL A 14 -0.283 7.200 2.454 1.00 54.20 H new ATOM 0 HG12 VAL A 14 1.164 7.402 1.437 1.00 54.20 H new ATOM 0 HG13 VAL A 14 -0.457 7.596 0.728 1.00 54.20 H new ATOM 0 HG21 VAL A 14 -1.710 5.199 2.211 1.00 72.10 H new ATOM 0 HG22 VAL A 14 -1.942 5.510 0.474 1.00 72.10 H new ATOM 0 HG23 VAL A 14 -1.300 3.942 1.019 1.00 72.10 H new ATOM 217 N GLY A 15 3.101 5.198 -0.063 1.00 11.41 N ATOM 218 CA GLY A 15 4.454 5.721 -0.116 1.00 2.44 C ATOM 219 C GLY A 15 4.905 6.020 -1.531 1.00 52.04 C ATOM 220 O GLY A 15 5.767 6.871 -1.748 1.00 43.34 O ATOM 0 H GLY A 15 3.030 4.221 0.223 1.00 11.41 H new ATOM 0 HA2 GLY A 15 4.512 6.632 0.480 1.00 2.44 H new ATOM 0 HA3 GLY A 15 5.137 5.001 0.335 1.00 2.44 H new ATOM 224 N ALA A 16 4.323 5.318 -2.498 1.00 31.00 N ATOM 225 CA ALA A 16 4.671 5.512 -3.900 1.00 44.20 C ATOM 226 C ALA A 16 3.709 6.486 -4.573 1.00 41.41 C ATOM 227 O ALA A 16 4.133 7.420 -5.255 1.00 43.51 O ATOM 228 CB ALA A 16 4.674 4.179 -4.633 1.00 42.31 C ATOM 0 H ALA A 16 3.608 4.609 -2.336 1.00 31.00 H new ATOM 0 HA ALA A 16 5.672 5.940 -3.945 1.00 44.20 H new ATOM 0 HB1 ALA A 16 4.936 4.339 -5.679 1.00 42.31 H new ATOM 0 HB2 ALA A 16 5.405 3.513 -4.174 1.00 42.31 H new ATOM 0 HB3 ALA A 16 3.684 3.728 -4.572 1.00 42.31 H new ATOM 234 N ILE A 17 2.415 6.262 -4.379 1.00 32.33 N ATOM 235 CA ILE A 17 1.393 7.120 -4.967 1.00 73.44 C ATOM 236 C ILE A 17 1.600 8.576 -4.563 1.00 75.25 C ATOM 237 O ILE A 17 1.359 9.489 -5.352 1.00 23.20 O ATOM 238 CB ILE A 17 -0.022 6.679 -4.550 1.00 50.13 C ATOM 239 CG1 ILE A 17 -0.286 5.242 -5.004 1.00 22.33 C ATOM 240 CG2 ILE A 17 -1.063 7.623 -5.131 1.00 61.20 C ATOM 241 CD1 ILE A 17 -1.667 4.739 -4.645 1.00 43.44 C ATOM 0 H ILE A 17 2.048 5.493 -3.819 1.00 32.33 H new ATOM 0 HA ILE A 17 1.488 7.028 -6.049 1.00 73.44 H new ATOM 0 HB ILE A 17 -0.093 6.716 -3.463 1.00 50.13 H new ATOM 0 HG12 ILE A 17 -0.155 5.181 -6.084 1.00 22.33 H new ATOM 0 HG13 ILE A 17 0.459 4.585 -4.555 1.00 22.33 H new ATOM 0 HG21 ILE A 17 -2.058 7.298 -4.828 1.00 61.20 H new ATOM 0 HG22 ILE A 17 -0.883 8.633 -4.764 1.00 61.20 H new ATOM 0 HG23 ILE A 17 -0.995 7.615 -6.219 1.00 61.20 H new ATOM 0 HD11 ILE A 17 -1.784 3.714 -4.997 1.00 43.44 H new ATOM 0 HD12 ILE A 17 -1.795 4.767 -3.563 1.00 43.44 H new ATOM 0 HD13 ILE A 17 -2.419 5.373 -5.116 1.00 43.44 H new ATOM 253 N ALA A 18 2.049 8.784 -3.330 1.00 14.31 N ATOM 254 CA ALA A 18 2.292 10.129 -2.822 1.00 55.42 C ATOM 255 C ALA A 18 3.520 10.749 -3.479 1.00 45.43 C ATOM 256 O ALA A 18 3.740 11.957 -3.388 1.00 33.04 O ATOM 257 CB ALA A 18 2.456 10.101 -1.310 1.00 72.44 C ATOM 0 H ALA A 18 2.252 8.039 -2.664 1.00 14.31 H new ATOM 0 HA ALA A 18 1.429 10.747 -3.070 1.00 55.42 H new ATOM 0 HB1 ALA A 18 2.637 11.112 -0.945 1.00 72.44 H new ATOM 0 HB2 ALA A 18 1.548 9.707 -0.853 1.00 72.44 H new ATOM 0 HB3 ALA A 18 3.301 9.464 -1.047 1.00 72.44 H new ATOM 263 N GLU A 19 4.318 9.916 -4.138 1.00 41.22 N ATOM 264 CA GLU A 19 5.526 10.384 -4.808 1.00 42.12 C ATOM 265 C GLU A 19 5.178 11.182 -6.062 1.00 41.42 C ATOM 266 O GLU A 19 5.656 12.302 -6.251 1.00 32.21 O ATOM 267 CB GLU A 19 6.424 9.201 -5.176 1.00 13.24 C ATOM 268 CG GLU A 19 7.898 9.561 -5.266 1.00 43.31 C ATOM 269 CD GLU A 19 8.622 8.785 -6.350 1.00 1.23 C ATOM 270 OE1 GLU A 19 8.304 8.990 -7.540 1.00 31.35 O ATOM 271 OE2 GLU A 19 9.508 7.975 -6.007 1.00 33.35 O ATOM 0 H GLU A 19 4.150 8.913 -4.223 1.00 41.22 H new ATOM 0 HA GLU A 19 6.062 11.037 -4.119 1.00 42.12 H new ATOM 0 HB2 GLU A 19 6.296 8.413 -4.434 1.00 13.24 H new ATOM 0 HB3 GLU A 19 6.099 8.793 -6.133 1.00 13.24 H new ATOM 0 HG2 GLU A 19 7.996 10.629 -5.461 1.00 43.31 H new ATOM 0 HG3 GLU A 19 8.375 9.367 -4.305 1.00 43.31 H new ATOM 278 N HIS A 20 4.344 10.598 -6.915 1.00 32.22 N ATOM 279 CA HIS A 20 3.931 11.253 -8.152 1.00 42.00 C ATOM 280 C HIS A 20 2.889 12.331 -7.872 1.00 11.33 C ATOM 281 O HIS A 20 2.733 13.275 -8.649 1.00 61.23 O ATOM 282 CB HIS A 20 3.369 10.226 -9.135 1.00 51.13 C ATOM 283 CG HIS A 20 1.914 9.936 -8.931 1.00 54.02 C ATOM 284 ND1 HIS A 20 0.910 10.667 -9.528 1.00 5.42 N ATOM 285 CD2 HIS A 20 1.296 8.984 -8.193 1.00 75.54 C ATOM 286 CE1 HIS A 20 -0.263 10.180 -9.164 1.00 2.13 C ATOM 287 NE2 HIS A 20 -0.056 9.158 -8.354 1.00 34.20 N ATOM 0 H HIS A 20 3.940 9.672 -6.773 1.00 32.22 H new ATOM 0 HA HIS A 20 4.808 11.725 -8.595 1.00 42.00 H new ATOM 0 HB2 HIS A 20 3.520 10.588 -10.152 1.00 51.13 H new ATOM 0 HB3 HIS A 20 3.933 9.298 -9.040 1.00 51.13 H new ATOM 0 HD1 HIS A 20 1.050 11.460 -10.153 1.00 5.42 H new ATOM 0 HD2 HIS A 20 1.777 8.228 -7.590 1.00 75.54 H new ATOM 0 HE1 HIS A 20 -1.227 10.554 -9.476 1.00 2.13 H new ATOM 295 N PHE A 21 2.176 12.186 -6.760 1.00 52.02 N ATOM 296 CA PHE A 21 1.147 13.147 -6.380 1.00 75.40 C ATOM 297 C PHE A 21 1.700 14.178 -5.402 1.00 73.15 C ATOM 298 O PHE A 21 0.975 14.866 -4.726 1.00 54.34 O ATOM 299 CB PHE A 21 -0.048 12.424 -5.755 1.00 1.43 C ATOM 300 CG PHE A 21 -1.376 12.940 -6.231 1.00 10.25 C ATOM 301 CD1 PHE A 21 -1.673 12.985 -7.583 1.00 35.23 C ATOM 302 CD2 PHE A 21 -2.328 13.381 -5.326 1.00 21.43 C ATOM 303 CE1 PHE A 21 -2.894 13.460 -8.024 1.00 54.33 C ATOM 304 CE2 PHE A 21 -3.551 13.857 -5.760 1.00 13.43 C ATOM 305 CZ PHE A 21 -3.834 13.896 -7.111 1.00 32.31 C ATOM 0 H PHE A 21 2.292 11.412 -6.106 1.00 52.02 H new ATOM 0 HA PHE A 21 0.819 13.667 -7.280 1.00 75.40 H new ATOM 0 HB2 PHE A 21 0.022 11.360 -5.982 1.00 1.43 H new ATOM 0 HB3 PHE A 21 0.004 12.523 -4.671 1.00 1.43 H new ATOM 0 HD1 PHE A 21 -0.942 12.645 -8.301 1.00 35.23 H new ATOM 0 HD2 PHE A 21 -2.112 13.352 -4.268 1.00 21.43 H new ATOM 0 HE1 PHE A 21 -3.113 13.490 -9.081 1.00 54.33 H new ATOM 0 HE2 PHE A 21 -4.284 14.198 -5.044 1.00 13.43 H new ATOM 0 HZ PHE A 21 -4.789 14.267 -7.453 1.00 32.31 H new