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+ 164:sc= -0.0697 (180deg=-0.353) USER MOD Single : A 12 HIS : no HD1:sc= -0.584 K(o=-0.58,f=-1.5) USER MOD Single : A 20 HIS : no HD1:sc= -0.81 X(o=-0.81,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -4.939 -15.526 0.526 1.00 70.54 N ATOM 11 CA LEU A 2 -5.328 -14.358 -0.256 1.00 64.20 C ATOM 12 C LEU A 2 -4.707 -13.088 0.317 1.00 52.41 C ATOM 13 O LEU A 2 -3.849 -12.467 -0.309 1.00 24.20 O ATOM 14 CB LEU A 2 -6.852 -14.226 -0.289 1.00 5.42 C ATOM 15 CG LEU A 2 -7.421 -13.297 -1.362 1.00 34.04 C ATOM 16 CD1 LEU A 2 -8.794 -13.777 -1.808 1.00 60.32 C ATOM 17 CD2 LEU A 2 -7.496 -11.867 -0.846 1.00 71.03 C ATOM 0 HA LEU A 2 -4.960 -14.493 -1.273 1.00 64.20 H new ATOM 0 HB2 LEU A 2 -7.280 -15.218 -0.432 1.00 5.42 H new ATOM 0 HB3 LEU A 2 -7.187 -13.871 0.686 1.00 5.42 H new ATOM 0 HG LEU A 2 -6.753 -13.316 -2.223 1.00 34.04 H new ATOM 0 HD11 LEU A 2 -9.184 -13.104 -2.572 1.00 60.32 H new ATOM 0 HD12 LEU A 2 -8.712 -14.783 -2.218 1.00 60.32 H new ATOM 0 HD13 LEU A 2 -9.471 -13.788 -0.954 1.00 60.32 H new ATOM 0 HD21 LEU A 2 -7.903 -11.221 -1.623 1.00 71.03 H new ATOM 0 HD22 LEU A 2 -8.141 -11.830 0.032 1.00 71.03 H new ATOM 0 HD23 LEU A 2 -6.497 -11.525 -0.576 1.00 71.03 H new ATOM 29 N PHE A 3 -5.147 -12.709 1.512 1.00 60.11 N ATOM 30 CA PHE A 3 -4.634 -11.514 2.171 1.00 10.41 C ATOM 31 C PHE A 3 -3.114 -11.571 2.296 1.00 72.30 C ATOM 32 O PHE A 3 -2.443 -10.540 2.326 1.00 31.33 O ATOM 33 CB PHE A 3 -5.265 -11.358 3.556 1.00 70.40 C ATOM 34 CG PHE A 3 -5.733 -9.961 3.849 1.00 65.35 C ATOM 35 CD1 PHE A 3 -4.852 -9.009 4.338 1.00 63.50 C ATOM 36 CD2 PHE A 3 -7.053 -9.599 3.635 1.00 64.12 C ATOM 37 CE1 PHE A 3 -5.279 -7.723 4.607 1.00 22.45 C ATOM 38 CE2 PHE A 3 -7.485 -8.314 3.902 1.00 32.43 C ATOM 39 CZ PHE A 3 -6.598 -7.375 4.391 1.00 23.40 C ATOM 0 H PHE A 3 -5.857 -13.212 2.044 1.00 60.11 H new ATOM 0 HA PHE A 3 -4.899 -10.651 1.560 1.00 10.41 H new ATOM 0 HB2 PHE A 3 -6.111 -12.041 3.640 1.00 70.40 H new ATOM 0 HB3 PHE A 3 -4.539 -11.655 4.313 1.00 70.40 H new ATOM 0 HD1 PHE A 3 -3.820 -9.276 4.511 1.00 63.50 H new ATOM 0 HD2 PHE A 3 -7.752 -10.329 3.255 1.00 64.12 H new ATOM 0 HE1 PHE A 3 -4.582 -6.990 4.986 1.00 22.45 H new ATOM 0 HE2 PHE A 3 -8.516 -8.044 3.728 1.00 32.43 H new ATOM 0 HZ PHE A 3 -6.935 -6.371 4.604 1.00 23.40 H new ATOM 49 N GLY A 4 -2.577 -12.785 2.370 1.00 55.15 N ATOM 50 CA GLY A 4 -1.142 -12.956 2.491 1.00 42.23 C ATOM 51 C GLY A 4 -0.374 -12.183 1.437 1.00 51.30 C ATOM 52 O GLY A 4 0.747 -11.735 1.678 1.00 0.11 O ATOM 0 H GLY A 4 -3.111 -13.654 2.348 1.00 55.15 H new ATOM 0 HA2 GLY A 4 -0.823 -12.630 3.481 1.00 42.23 H new ATOM 0 HA3 GLY A 4 -0.898 -14.015 2.410 1.00 42.23 H new ATOM 56 N VAL A 5 -0.978 -12.026 0.263 1.00 34.20 N ATOM 57 CA VAL A 5 -0.344 -11.302 -0.833 1.00 33.32 C ATOM 58 C VAL A 5 -0.829 -9.858 -0.889 1.00 4.44 C ATOM 59 O VAL A 5 -0.150 -8.985 -1.432 1.00 40.22 O ATOM 60 CB VAL A 5 -0.623 -11.979 -2.188 1.00 14.31 C ATOM 61 CG1 VAL A 5 0.016 -11.190 -3.320 1.00 2.41 C ATOM 62 CG2 VAL A 5 -0.123 -13.416 -2.179 1.00 3.02 C ATOM 0 H VAL A 5 -1.906 -12.391 0.046 1.00 34.20 H new ATOM 0 HA VAL A 5 0.729 -11.315 -0.643 1.00 33.32 H new ATOM 0 HB VAL A 5 -1.701 -11.995 -2.352 1.00 14.31 H new ATOM 0 HG11 VAL A 5 -0.192 -11.683 -4.270 1.00 2.41 H new ATOM 0 HG12 VAL A 5 -0.396 -10.181 -3.338 1.00 2.41 H new ATOM 0 HG13 VAL A 5 1.094 -11.140 -3.165 1.00 2.41 H new ATOM 0 HG21 VAL A 5 -0.329 -13.879 -3.144 1.00 3.02 H new ATOM 0 HG22 VAL A 5 0.951 -13.426 -1.993 1.00 3.02 H new ATOM 0 HG23 VAL A 5 -0.633 -13.974 -1.393 1.00 3.02 H new ATOM 72 N LEU A 6 -2.005 -9.611 -0.325 1.00 33.50 N ATOM 73 CA LEU A 6 -2.581 -8.271 -0.310 1.00 20.21 C ATOM 74 C LEU A 6 -1.597 -7.263 0.273 1.00 43.51 C ATOM 75 O LEU A 6 -1.636 -6.078 -0.061 1.00 53.45 O ATOM 76 CB LEU A 6 -3.879 -8.261 0.500 1.00 24.02 C ATOM 77 CG LEU A 6 -5.164 -8.520 -0.287 1.00 20.32 C ATOM 78 CD1 LEU A 6 -6.348 -8.663 0.657 1.00 60.44 C ATOM 79 CD2 LEU A 6 -5.410 -7.403 -1.289 1.00 42.23 C ATOM 0 H LEU A 6 -2.579 -10.321 0.129 1.00 33.50 H new ATOM 0 HA LEU A 6 -2.800 -7.985 -1.339 1.00 20.21 H new ATOM 0 HB2 LEU A 6 -3.800 -9.013 1.285 1.00 24.02 H new ATOM 0 HB3 LEU A 6 -3.968 -7.293 0.994 1.00 24.02 H new ATOM 0 HG LEU A 6 -5.049 -9.454 -0.837 1.00 20.32 H new ATOM 0 HD11 LEU A 6 -7.254 -8.847 0.079 1.00 60.44 H new ATOM 0 HD12 LEU A 6 -6.174 -9.499 1.335 1.00 60.44 H new ATOM 0 HD13 LEU A 6 -6.466 -7.746 1.234 1.00 60.44 H new ATOM 0 HD21 LEU A 6 -6.329 -7.604 -1.840 1.00 42.23 H new ATOM 0 HD22 LEU A 6 -5.504 -6.454 -0.761 1.00 42.23 H new ATOM 0 HD23 LEU A 6 -4.574 -7.349 -1.986 1.00 42.23 H new ATOM 91 N ALA A 7 -0.714 -7.740 1.143 1.00 65.11 N ATOM 92 CA ALA A 7 0.284 -6.880 1.768 1.00 24.42 C ATOM 93 C ALA A 7 1.165 -6.209 0.720 1.00 54.54 C ATOM 94 O ALA A 7 1.678 -5.110 0.935 1.00 33.01 O ATOM 95 CB ALA A 7 1.137 -7.682 2.740 1.00 55.41 C ATOM 0 H ALA A 7 -0.669 -8.717 1.431 1.00 65.11 H new ATOM 0 HA ALA A 7 -0.240 -6.099 2.319 1.00 24.42 H new ATOM 0 HB1 ALA A 7 1.878 -7.028 3.199 1.00 55.41 H new ATOM 0 HB2 ALA A 7 0.501 -8.110 3.515 1.00 55.41 H new ATOM 0 HB3 ALA A 7 1.644 -8.484 2.203 1.00 55.41 H new ATOM 101 N LYS A 8 1.337 -6.875 -0.417 1.00 53.12 N ATOM 102 CA LYS A 8 2.155 -6.343 -1.500 1.00 35.21 C ATOM 103 C LYS A 8 1.597 -5.015 -2.001 1.00 51.15 C ATOM 104 O LYS A 8 2.303 -4.233 -2.638 1.00 44.31 O ATOM 105 CB LYS A 8 2.226 -7.346 -2.654 1.00 71.12 C ATOM 106 CG LYS A 8 3.597 -7.430 -3.303 1.00 15.13 C ATOM 107 CD LYS A 8 3.495 -7.818 -4.768 1.00 42.14 C ATOM 108 CE LYS A 8 4.870 -7.950 -5.406 1.00 40.22 C ATOM 109 NZ LYS A 8 5.704 -8.976 -4.721 1.00 13.42 N ATOM 0 H LYS A 8 0.920 -7.785 -0.612 1.00 53.12 H new ATOM 0 HA LYS A 8 3.160 -6.172 -1.113 1.00 35.21 H new ATOM 0 HB2 LYS A 8 1.947 -8.333 -2.284 1.00 71.12 H new ATOM 0 HB3 LYS A 8 1.491 -7.070 -3.410 1.00 71.12 H new ATOM 0 HG2 LYS A 8 4.103 -6.468 -3.214 1.00 15.13 H new ATOM 0 HG3 LYS A 8 4.208 -8.161 -2.773 1.00 15.13 H new ATOM 0 HD2 LYS A 8 2.958 -8.762 -4.859 1.00 42.14 H new ATOM 0 HD3 LYS A 8 2.914 -7.068 -5.305 1.00 42.14 H new ATOM 0 HE2 LYS A 8 4.758 -8.216 -6.457 1.00 40.22 H new ATOM 0 HE3 LYS A 8 5.379 -6.987 -5.373 1.00 40.22 H new ATOM 0 HZ1 LYS A 8 6.508 -9.232 -5.329 1.00 13.42 H new ATOM 0 HZ2 LYS A 8 6.058 -8.592 -3.822 1.00 13.42 H new ATOM 0 HZ3 LYS A 8 5.129 -9.822 -4.534 1.00 13.42 H new ATOM 123 N VAL A 9 0.324 -4.765 -1.709 1.00 2.51 N ATOM 124 CA VAL A 9 -0.328 -3.530 -2.128 1.00 11.33 C ATOM 125 C VAL A 9 -1.135 -2.920 -0.987 1.00 53.45 C ATOM 126 O VAL A 9 -2.238 -2.415 -1.194 1.00 44.15 O ATOM 127 CB VAL A 9 -1.259 -3.767 -3.332 1.00 13.01 C ATOM 128 CG1 VAL A 9 -2.467 -4.594 -2.918 1.00 42.50 C ATOM 129 CG2 VAL A 9 -1.693 -2.441 -3.939 1.00 20.30 C ATOM 0 H VAL A 9 -0.276 -5.401 -1.184 1.00 2.51 H new ATOM 0 HA VAL A 9 0.462 -2.838 -2.420 1.00 11.33 H new ATOM 0 HB VAL A 9 -0.709 -4.325 -4.090 1.00 13.01 H new ATOM 0 HG11 VAL A 9 -3.113 -4.751 -3.781 1.00 42.50 H new ATOM 0 HG12 VAL A 9 -2.134 -5.558 -2.534 1.00 42.50 H new ATOM 0 HG13 VAL A 9 -3.021 -4.066 -2.142 1.00 42.50 H new ATOM 0 HG21 VAL A 9 -2.350 -2.627 -4.788 1.00 20.30 H new ATOM 0 HG22 VAL A 9 -2.225 -1.855 -3.190 1.00 20.30 H new ATOM 0 HG23 VAL A 9 -0.815 -1.889 -4.274 1.00 20.30 H new ATOM 139 N ALA A 10 -0.577 -2.972 0.218 1.00 54.32 N ATOM 140 CA ALA A 10 -1.244 -2.422 1.392 1.00 74.12 C ATOM 141 C ALA A 10 -0.250 -2.167 2.519 1.00 23.13 C ATOM 142 O ALA A 10 0.074 -3.101 3.226 1.00 74.52 O ATOM 143 CB ALA A 10 -2.347 -3.361 1.860 1.00 12.35 C ATOM 0 H ALA A 10 0.335 -3.389 0.407 1.00 54.32 H new ATOM 0 HA ALA A 10 -1.689 -1.467 1.113 1.00 74.12 H new ATOM 0 HB1 ALA A 10 -2.837 -2.938 2.737 1.00 12.35 H new ATOM 0 HB2 ALA A 10 -3.079 -3.489 1.062 1.00 12.35 H new ATOM 0 HB3 ALA A 10 -1.916 -4.329 2.116 1.00 12.35 H new ATOM 168 N HIS A 12 2.861 0.044 1.817 1.00 4.13 N ATOM 169 CA HIS A 12 3.924 0.726 1.087 1.00 71.11 C ATOM 170 C HIS A 12 3.361 1.475 -0.117 1.00 0.05 C ATOM 171 O HIS A 12 4.026 2.337 -0.691 1.00 2.33 O ATOM 172 CB HIS A 12 4.982 -0.278 0.628 1.00 73.04 C ATOM 173 CG HIS A 12 4.677 -0.905 -0.698 1.00 1.54 C ATOM 174 ND1 HIS A 12 5.603 -0.998 -1.717 1.00 31.45 N ATOM 175 CD2 HIS A 12 3.542 -1.473 -1.169 1.00 62.14 C ATOM 176 CE1 HIS A 12 5.049 -1.596 -2.757 1.00 3.32 C ATOM 177 NE2 HIS A 12 3.800 -1.894 -2.451 1.00 21.13 N ATOM 0 HA HIS A 12 4.387 1.449 1.759 1.00 71.11 H new ATOM 0 HB2 HIS A 12 5.947 0.225 0.569 1.00 73.04 H new ATOM 0 HB3 HIS A 12 5.076 -1.063 1.379 1.00 73.04 H new ATOM 0 HD2 HIS A 12 2.608 -1.576 -0.636 1.00 62.14 H new ATOM 0 HE1 HIS A 12 5.536 -1.805 -3.698 1.00 3.32 H new ATOM 0 HE2 HIS A 12 3.134 -2.361 -3.067 1.00 21.13 H new ATOM 185 N VAL A 13 2.131 1.140 -0.495 1.00 24.53 N ATOM 186 CA VAL A 13 1.479 1.781 -1.630 1.00 54.30 C ATOM 187 C VAL A 13 1.535 3.300 -1.510 1.00 11.33 C ATOM 188 O VAL A 13 2.054 3.985 -2.391 1.00 22.32 O ATOM 189 CB VAL A 13 0.008 1.341 -1.754 1.00 51.21 C ATOM 190 CG1 VAL A 13 -0.668 2.057 -2.913 1.00 1.34 C ATOM 191 CG2 VAL A 13 -0.083 -0.168 -1.923 1.00 52.44 C ATOM 0 H VAL A 13 1.566 0.428 -0.031 1.00 24.53 H new ATOM 0 HA VAL A 13 2.020 1.470 -2.523 1.00 54.30 H new ATOM 0 HB VAL A 13 -0.514 1.614 -0.837 1.00 51.21 H new ATOM 0 HG11 VAL A 13 -1.706 1.733 -2.985 1.00 1.34 H new ATOM 0 HG12 VAL A 13 -0.634 3.133 -2.745 1.00 1.34 H new ATOM 0 HG13 VAL A 13 -0.149 1.818 -3.841 1.00 1.34 H new ATOM 0 HG21 VAL A 13 -1.129 -0.462 -2.009 1.00 52.44 H new ATOM 0 HG22 VAL A 13 0.453 -0.466 -2.824 1.00 52.44 H new ATOM 0 HG23 VAL A 13 0.362 -0.659 -1.057 1.00 52.44 H new ATOM 201 N VAL A 14 0.995 3.821 -0.412 1.00 3.31 N ATOM 202 CA VAL A 14 0.985 5.260 -0.174 1.00 43.41 C ATOM 203 C VAL A 14 2.378 5.856 -0.347 1.00 42.22 C ATOM 204 O VAL A 14 2.526 7.012 -0.743 1.00 73.23 O ATOM 205 CB VAL A 14 0.468 5.593 1.237 1.00 31.55 C ATOM 206 CG1 VAL A 14 0.531 7.091 1.491 1.00 23.41 C ATOM 207 CG2 VAL A 14 -0.949 5.071 1.422 1.00 1.42 C ATOM 0 H VAL A 14 0.559 3.268 0.326 1.00 3.31 H new ATOM 0 HA VAL A 14 0.312 5.697 -0.911 1.00 43.41 H new ATOM 0 HB VAL A 14 1.111 5.099 1.966 1.00 31.55 H new ATOM 0 HG11 VAL A 14 0.161 7.306 2.494 1.00 23.41 H new ATOM 0 HG12 VAL A 14 1.563 7.432 1.404 1.00 23.41 H new ATOM 0 HG13 VAL A 14 -0.086 7.611 0.758 1.00 23.41 H new ATOM 0 HG21 VAL A 14 -1.299 5.315 2.425 1.00 1.42 H new ATOM 0 HG22 VAL A 14 -1.606 5.534 0.686 1.00 1.42 H new ATOM 0 HG23 VAL A 14 -0.959 3.989 1.288 1.00 1.42 H new ATOM 217 N GLY A 15 3.398 5.058 -0.048 1.00 71.43 N ATOM 218 CA GLY A 15 4.767 5.523 -0.177 1.00 0.22 C ATOM 219 C GLY A 15 5.130 5.865 -1.608 1.00 42.54 C ATOM 220 O GLY A 15 5.942 6.757 -1.853 1.00 24.22 O ATOM 0 H GLY A 15 3.301 4.098 0.281 1.00 71.43 H new ATOM 0 HA2 GLY A 15 4.910 6.402 0.451 1.00 0.22 H new ATOM 0 HA3 GLY A 15 5.445 4.754 0.193 1.00 0.22 H new ATOM 224 N ALA A 16 4.530 5.153 -2.556 1.00 52.24 N ATOM 225 CA ALA A 16 4.794 5.386 -3.970 1.00 64.51 C ATOM 226 C ALA A 16 3.761 6.329 -4.574 1.00 55.33 C ATOM 227 O ALA A 16 4.103 7.245 -5.323 1.00 64.23 O ATOM 228 CB ALA A 16 4.815 4.067 -4.728 1.00 63.40 C ATOM 0 H ALA A 16 3.857 4.409 -2.370 1.00 52.24 H new ATOM 0 HA ALA A 16 5.773 5.858 -4.058 1.00 64.51 H new ATOM 0 HB1 ALA A 16 5.013 4.257 -5.783 1.00 63.40 H new ATOM 0 HB2 ALA A 16 5.597 3.426 -4.321 1.00 63.40 H new ATOM 0 HB3 ALA A 16 3.850 3.572 -4.624 1.00 63.40 H new ATOM 234 N ILE A 17 2.494 6.099 -4.247 1.00 33.34 N ATOM 235 CA ILE A 17 1.410 6.928 -4.757 1.00 52.23 C ATOM 236 C ILE A 17 1.632 8.397 -4.412 1.00 74.30 C ATOM 237 O ILE A 17 1.318 9.286 -5.203 1.00 71.24 O ATOM 238 CB ILE A 17 0.046 6.481 -4.197 1.00 52.24 C ATOM 239 CG1 ILE A 17 -0.213 5.013 -4.539 1.00 74.42 C ATOM 240 CG2 ILE A 17 -1.066 7.362 -4.746 1.00 11.45 C ATOM 241 CD1 ILE A 17 -0.178 4.721 -6.023 1.00 2.55 C ATOM 0 H ILE A 17 2.193 5.344 -3.630 1.00 33.34 H new ATOM 0 HA ILE A 17 1.405 6.808 -5.840 1.00 52.23 H new ATOM 0 HB ILE A 17 0.063 6.585 -3.112 1.00 52.24 H new ATOM 0 HG12 ILE A 17 0.532 4.395 -4.038 1.00 74.42 H new ATOM 0 HG13 ILE A 17 -1.186 4.723 -4.143 1.00 74.42 H new ATOM 0 HG21 ILE A 17 -2.023 7.034 -4.341 1.00 11.45 H new ATOM 0 HG22 ILE A 17 -0.886 8.398 -4.457 1.00 11.45 H new ATOM 0 HG23 ILE A 17 -1.087 7.287 -5.833 1.00 11.45 H new ATOM 0 HD11 ILE A 17 -0.370 3.661 -6.190 1.00 2.55 H new ATOM 0 HD12 ILE A 17 -0.942 5.312 -6.528 1.00 2.55 H new ATOM 0 HD13 ILE A 17 0.803 4.979 -6.422 1.00 2.55 H new ATOM 253 N ALA A 18 2.176 8.644 -3.225 1.00 12.23 N ATOM 254 CA ALA A 18 2.444 10.004 -2.776 1.00 12.31 C ATOM 255 C ALA A 18 3.647 10.595 -3.502 1.00 45.22 C ATOM 256 O ALA A 18 3.912 11.794 -3.410 1.00 25.52 O ATOM 257 CB ALA A 18 2.669 10.029 -1.271 1.00 60.11 C ATOM 0 H ALA A 18 2.440 7.920 -2.557 1.00 12.23 H new ATOM 0 HA ALA A 18 1.573 10.616 -3.012 1.00 12.31 H new ATOM 0 HB1 ALA A 18 2.868 11.051 -0.950 1.00 60.11 H new ATOM 0 HB2 ALA A 18 1.779 9.656 -0.764 1.00 60.11 H new ATOM 0 HB3 ALA A 18 3.521 9.397 -1.020 1.00 60.11 H new ATOM 263 N GLU A 19 4.374 9.746 -4.223 1.00 14.12 N ATOM 264 CA GLU A 19 5.550 10.186 -4.963 1.00 72.43 C ATOM 265 C GLU A 19 5.148 10.919 -6.239 1.00 13.41 C ATOM 266 O GLU A 19 5.627 12.020 -6.514 1.00 35.41 O ATOM 267 CB GLU A 19 6.439 8.989 -5.309 1.00 24.22 C ATOM 268 CG GLU A 19 7.908 9.346 -5.463 1.00 15.51 C ATOM 269 CD GLU A 19 8.831 8.244 -4.982 1.00 31.32 C ATOM 270 OE1 GLU A 19 8.460 7.059 -5.118 1.00 23.43 O ATOM 271 OE2 GLU A 19 9.924 8.566 -4.470 1.00 54.31 O ATOM 0 H GLU A 19 4.169 8.751 -4.310 1.00 14.12 H new ATOM 0 HA GLU A 19 6.109 10.875 -4.330 1.00 72.43 H new ATOM 0 HB2 GLU A 19 6.337 8.234 -4.529 1.00 24.22 H new ATOM 0 HB3 GLU A 19 6.084 8.539 -6.236 1.00 24.22 H new ATOM 0 HG2 GLU A 19 8.118 9.559 -6.511 1.00 15.51 H new ATOM 0 HG3 GLU A 19 8.116 10.259 -4.905 1.00 15.51 H new ATOM 278 N HIS A 20 4.264 10.301 -7.017 1.00 62.01 N ATOM 279 CA HIS A 20 3.796 10.894 -8.265 1.00 5.24 C ATOM 280 C HIS A 20 2.766 11.987 -7.993 1.00 50.23 C ATOM 281 O HIS A 20 2.569 12.885 -8.813 1.00 1.25 O ATOM 282 CB HIS A 20 3.192 9.821 -9.169 1.00 73.54 C ATOM 283 CG HIS A 20 1.735 9.578 -8.921 1.00 14.15 C ATOM 284 ND1 HIS A 20 0.736 10.205 -9.635 1.00 74.22 N ATOM 285 CD2 HIS A 20 1.110 8.770 -8.033 1.00 23.14 C ATOM 286 CE1 HIS A 20 -0.440 9.794 -9.195 1.00 15.34 C ATOM 287 NE2 HIS A 20 -0.241 8.923 -8.223 1.00 31.13 N ATOM 0 H HIS A 20 3.858 9.390 -6.805 1.00 62.01 H new ATOM 0 HA HIS A 20 4.652 11.343 -8.770 1.00 5.24 H new ATOM 0 HB2 HIS A 20 3.331 10.114 -10.210 1.00 73.54 H new ATOM 0 HB3 HIS A 20 3.737 8.888 -9.025 1.00 73.54 H new ATOM 0 HD2 HIS A 20 1.586 8.125 -7.309 1.00 23.14 H new ATOM 0 HE1 HIS A 20 -1.401 10.116 -9.567 1.00 15.34 H new ATOM 0 HE2 HIS A 20 -0.972 8.442 -7.699 1.00 31.13 H new ATOM 295 N PHE A 21 2.111 11.903 -6.841 1.00 33.11 N ATOM 296 CA PHE A 21 1.100 12.883 -6.463 1.00 11.41 C ATOM 297 C PHE A 21 1.495 13.604 -5.178 1.00 52.40 C ATOM 298 O PHE A 21 0.675 13.933 -4.356 1.00 13.44 O ATOM 299 CB PHE A 21 -0.258 12.202 -6.282 1.00 12.43 C ATOM 300 CG PHE A 21 -1.385 12.917 -6.974 1.00 64.11 C ATOM 301 CD1 PHE A 21 -1.424 13.000 -8.356 1.00 52.12 C ATOM 302 CD2 PHE A 21 -2.402 13.506 -6.241 1.00 74.23 C ATOM 303 CE1 PHE A 21 -2.459 13.656 -8.996 1.00 1.23 C ATOM 304 CE2 PHE A 21 -3.439 14.163 -6.875 1.00 52.24 C ATOM 305 CZ PHE A 21 -3.467 14.239 -8.255 1.00 32.03 C ATOM 0 H PHE A 21 2.262 11.166 -6.152 1.00 33.11 H new ATOM 0 HA PHE A 21 1.026 13.619 -7.264 1.00 11.41 H new ATOM 0 HB2 PHE A 21 -0.198 11.182 -6.662 1.00 12.43 H new ATOM 0 HB3 PHE A 21 -0.482 12.133 -5.217 1.00 12.43 H new ATOM 0 HD1 PHE A 21 -0.637 12.547 -8.940 1.00 52.12 H new ATOM 0 HD2 PHE A 21 -2.384 13.451 -5.163 1.00 74.23 H new ATOM 0 HE1 PHE A 21 -2.479 13.712 -10.074 1.00 1.23 H new ATOM 0 HE2 PHE A 21 -4.227 14.617 -6.293 1.00 52.24 H new ATOM 0 HZ PHE A 21 -4.276 14.753 -8.752 1.00 32.03 H new