USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=2 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 HE2:sc= -1.63 K(o=-1.6,f=-7.4!) USER MOD Single : A 20 HIS : no HE2:sc= -0.806 X(o=-0.81,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -4.850 -15.615 0.312 1.00 22.21 N ATOM 11 CA LEU A 2 -5.218 -14.432 -0.457 1.00 21.24 C ATOM 12 C LEU A 2 -4.615 -13.174 0.158 1.00 44.35 C ATOM 13 O LEU A 2 -3.770 -12.516 -0.450 1.00 54.14 O ATOM 14 CB LEU A 2 -6.740 -14.298 -0.529 1.00 60.33 C ATOM 15 CG LEU A 2 -7.272 -13.034 -1.205 1.00 23.34 C ATOM 16 CD1 LEU A 2 -8.266 -13.391 -2.299 1.00 4.30 C ATOM 17 CD2 LEU A 2 -7.914 -12.112 -0.178 1.00 21.11 C ATOM 0 HA LEU A 2 -4.822 -14.548 -1.466 1.00 21.24 H new ATOM 0 HB2 LEU A 2 -7.136 -15.164 -1.060 1.00 60.33 H new ATOM 0 HB3 LEU A 2 -7.136 -14.337 0.486 1.00 60.33 H new ATOM 0 HG LEU A 2 -6.434 -12.509 -1.663 1.00 23.34 H new ATOM 0 HD11 LEU A 2 -8.634 -12.479 -2.768 1.00 4.30 H new ATOM 0 HD12 LEU A 2 -7.775 -14.012 -3.048 1.00 4.30 H new ATOM 0 HD13 LEU A 2 -9.103 -13.939 -1.866 1.00 4.30 H new ATOM 0 HD21 LEU A 2 -8.287 -11.217 -0.676 1.00 21.11 H new ATOM 0 HD22 LEU A 2 -8.741 -12.629 0.308 1.00 21.11 H new ATOM 0 HD23 LEU A 2 -7.173 -11.829 0.570 1.00 21.11 H new ATOM 29 N PHE A 3 -5.052 -12.844 1.369 1.00 62.45 N ATOM 30 CA PHE A 3 -4.554 -11.665 2.068 1.00 71.55 C ATOM 31 C PHE A 3 -3.033 -11.703 2.182 1.00 21.13 C ATOM 32 O PHE A 3 -2.378 -10.663 2.247 1.00 41.22 O ATOM 33 CB PHE A 3 -5.179 -11.569 3.460 1.00 20.22 C ATOM 34 CG PHE A 3 -5.611 -10.179 3.830 1.00 63.32 C ATOM 35 CD1 PHE A 3 -4.688 -9.252 4.289 1.00 35.44 C ATOM 36 CD2 PHE A 3 -6.938 -9.799 3.718 1.00 1.22 C ATOM 37 CE1 PHE A 3 -5.082 -7.972 4.629 1.00 15.23 C ATOM 38 CE2 PHE A 3 -7.338 -8.520 4.057 1.00 51.33 C ATOM 39 CZ PHE A 3 -6.409 -7.605 4.514 1.00 22.10 C ATOM 0 H PHE A 3 -5.751 -13.377 1.887 1.00 62.45 H new ATOM 0 HA PHE A 3 -4.836 -10.785 1.490 1.00 71.55 H new ATOM 0 HB2 PHE A 3 -6.042 -12.234 3.509 1.00 20.22 H new ATOM 0 HB3 PHE A 3 -4.460 -11.926 4.197 1.00 20.22 H new ATOM 0 HD1 PHE A 3 -3.649 -9.533 4.382 1.00 35.44 H new ATOM 0 HD2 PHE A 3 -7.669 -10.510 3.362 1.00 1.22 H new ATOM 0 HE1 PHE A 3 -4.353 -7.259 4.984 1.00 15.23 H new ATOM 0 HE2 PHE A 3 -8.376 -8.236 3.965 1.00 51.33 H new ATOM 0 HZ PHE A 3 -6.719 -6.606 4.781 1.00 22.10 H new ATOM 49 N GLY A 4 -2.476 -12.910 2.207 1.00 73.02 N ATOM 50 CA GLY A 4 -1.037 -13.062 2.314 1.00 2.34 C ATOM 51 C GLY A 4 -0.289 -12.237 1.286 1.00 13.31 C ATOM 52 O GLY A 4 0.828 -11.783 1.537 1.00 55.00 O ATOM 0 H GLY A 4 -2.996 -13.786 2.155 1.00 73.02 H new ATOM 0 HA2 GLY A 4 -0.717 -12.768 3.314 1.00 2.34 H new ATOM 0 HA3 GLY A 4 -0.776 -14.113 2.192 1.00 2.34 H new ATOM 56 N VAL A 5 -0.903 -12.044 0.123 1.00 35.14 N ATOM 57 CA VAL A 5 -0.289 -11.269 -0.948 1.00 22.21 C ATOM 58 C VAL A 5 -0.793 -9.830 -0.944 1.00 4.03 C ATOM 59 O VAL A 5 -0.129 -8.926 -1.454 1.00 61.52 O ATOM 60 CB VAL A 5 -0.568 -11.896 -2.326 1.00 40.51 C ATOM 61 CG1 VAL A 5 0.053 -11.055 -3.431 1.00 63.01 C ATOM 62 CG2 VAL A 5 -0.047 -13.324 -2.376 1.00 73.24 C ATOM 0 H VAL A 5 -1.826 -12.414 -0.101 1.00 35.14 H new ATOM 0 HA VAL A 5 0.786 -11.275 -0.766 1.00 22.21 H new ATOM 0 HB VAL A 5 -1.646 -11.921 -2.483 1.00 40.51 H new ATOM 0 HG11 VAL A 5 -0.155 -11.514 -4.398 1.00 63.01 H new ATOM 0 HG12 VAL A 5 -0.372 -10.051 -3.407 1.00 63.01 H new ATOM 0 HG13 VAL A 5 1.131 -10.996 -3.281 1.00 63.01 H new ATOM 0 HG21 VAL A 5 -0.253 -13.752 -3.357 1.00 73.24 H new ATOM 0 HG22 VAL A 5 1.028 -13.325 -2.197 1.00 73.24 H new ATOM 0 HG23 VAL A 5 -0.543 -13.919 -1.609 1.00 73.24 H new ATOM 72 N LEU A 6 -1.971 -9.623 -0.366 1.00 63.42 N ATOM 73 CA LEU A 6 -2.566 -8.293 -0.295 1.00 23.32 C ATOM 74 C LEU A 6 -1.592 -7.294 0.322 1.00 63.13 C ATOM 75 O LEU A 6 -1.649 -6.099 0.033 1.00 3.13 O ATOM 76 CB LEU A 6 -3.858 -8.334 0.522 1.00 41.51 C ATOM 77 CG LEU A 6 -5.145 -8.571 -0.269 1.00 52.04 C ATOM 78 CD1 LEU A 6 -6.337 -8.672 0.669 1.00 73.40 C ATOM 79 CD2 LEU A 6 -5.357 -7.460 -1.287 1.00 31.54 C ATOM 0 H LEU A 6 -2.533 -10.359 0.060 1.00 63.42 H new ATOM 0 HA LEU A 6 -2.796 -7.969 -1.310 1.00 23.32 H new ATOM 0 HB2 LEU A 6 -3.766 -9.120 1.271 1.00 41.51 H new ATOM 0 HB3 LEU A 6 -3.954 -7.391 1.060 1.00 41.51 H new ATOM 0 HG LEU A 6 -5.051 -9.515 -0.806 1.00 52.04 H new ATOM 0 HD11 LEU A 6 -7.244 -8.841 0.088 1.00 73.40 H new ATOM 0 HD12 LEU A 6 -6.188 -9.503 1.359 1.00 73.40 H new ATOM 0 HD13 LEU A 6 -6.435 -7.745 1.234 1.00 73.40 H new ATOM 0 HD21 LEU A 6 -6.277 -7.645 -1.841 1.00 31.54 H new ATOM 0 HD22 LEU A 6 -5.430 -6.503 -0.771 1.00 31.54 H new ATOM 0 HD23 LEU A 6 -4.516 -7.436 -1.979 1.00 31.54 H new ATOM 91 N ALA A 7 -0.698 -7.792 1.170 1.00 31.34 N ATOM 92 CA ALA A 7 0.290 -6.943 1.824 1.00 72.43 C ATOM 93 C ALA A 7 1.173 -6.240 0.799 1.00 50.32 C ATOM 94 O ALA A 7 1.718 -5.168 1.064 1.00 24.50 O ATOM 95 CB ALA A 7 1.141 -7.766 2.781 1.00 51.31 C ATOM 0 H ALA A 7 -0.638 -8.779 1.420 1.00 31.34 H new ATOM 0 HA ALA A 7 -0.241 -6.179 2.392 1.00 72.43 H new ATOM 0 HB1 ALA A 7 1.875 -7.120 3.263 1.00 51.31 H new ATOM 0 HB2 ALA A 7 0.502 -8.218 3.540 1.00 51.31 H new ATOM 0 HB3 ALA A 7 1.657 -8.550 2.227 1.00 51.31 H new ATOM 101 N LYS A 8 1.312 -6.849 -0.373 1.00 73.44 N ATOM 102 CA LYS A 8 2.129 -6.282 -1.440 1.00 64.55 C ATOM 103 C LYS A 8 1.549 -4.957 -1.923 1.00 72.30 C ATOM 104 O LYS A 8 2.223 -4.184 -2.603 1.00 3.23 O ATOM 105 CB LYS A 8 2.231 -7.263 -2.610 1.00 34.42 C ATOM 106 CG LYS A 8 3.627 -7.365 -3.199 1.00 51.21 C ATOM 107 CD LYS A 8 3.584 -7.517 -4.711 1.00 2.23 C ATOM 108 CE LYS A 8 3.284 -6.193 -5.396 1.00 41.42 C ATOM 109 NZ LYS A 8 3.245 -6.332 -6.878 1.00 11.20 N ATOM 0 H LYS A 8 0.869 -7.737 -0.609 1.00 73.44 H new ATOM 0 HA LYS A 8 3.126 -6.098 -1.041 1.00 64.55 H new ATOM 0 HB2 LYS A 8 1.915 -8.250 -2.274 1.00 34.42 H new ATOM 0 HB3 LYS A 8 1.537 -6.955 -3.392 1.00 34.42 H new ATOM 0 HG2 LYS A 8 4.199 -6.475 -2.938 1.00 51.21 H new ATOM 0 HG3 LYS A 8 4.146 -8.217 -2.761 1.00 51.21 H new ATOM 0 HD2 LYS A 8 4.539 -7.903 -5.066 1.00 2.23 H new ATOM 0 HD3 LYS A 8 2.823 -8.249 -4.983 1.00 2.23 H new ATOM 0 HE2 LYS A 8 2.327 -5.809 -5.042 1.00 41.42 H new ATOM 0 HE3 LYS A 8 4.043 -5.461 -5.120 1.00 41.42 H new ATOM 0 HZ1 LYS A 8 3.038 -5.408 -7.308 1.00 11.20 H new ATOM 0 HZ2 LYS A 8 4.166 -6.674 -7.219 1.00 11.20 H new ATOM 0 HZ3 LYS A 8 2.504 -7.011 -7.144 1.00 11.20 H new ATOM 123 N VAL A 9 0.295 -4.700 -1.566 1.00 55.03 N ATOM 124 CA VAL A 9 -0.376 -3.467 -1.961 1.00 70.31 C ATOM 125 C VAL A 9 -1.205 -2.901 -0.814 1.00 13.31 C ATOM 126 O VAL A 9 -2.377 -2.570 -0.987 1.00 11.23 O ATOM 127 CB VAL A 9 -1.290 -3.691 -3.181 1.00 24.25 C ATOM 128 CG1 VAL A 9 -2.434 -4.628 -2.825 1.00 22.53 C ATOM 129 CG2 VAL A 9 -1.821 -2.363 -3.699 1.00 65.14 C ATOM 0 H VAL A 9 -0.277 -5.330 -1.004 1.00 55.03 H new ATOM 0 HA VAL A 9 0.404 -2.753 -2.228 1.00 70.31 H new ATOM 0 HB VAL A 9 -0.703 -4.156 -3.973 1.00 24.25 H new ATOM 0 HG11 VAL A 9 -3.069 -4.775 -3.698 1.00 22.53 H new ATOM 0 HG12 VAL A 9 -2.031 -5.589 -2.504 1.00 22.53 H new ATOM 0 HG13 VAL A 9 -3.023 -4.193 -2.017 1.00 22.53 H new ATOM 0 HG21 VAL A 9 -2.465 -2.540 -4.561 1.00 65.14 H new ATOM 0 HG22 VAL A 9 -2.393 -1.869 -2.914 1.00 65.14 H new ATOM 0 HG23 VAL A 9 -0.986 -1.728 -3.994 1.00 65.14 H new ATOM 139 N ALA A 10 -0.587 -2.791 0.357 1.00 15.13 N ATOM 140 CA ALA A 10 -1.268 -2.262 1.533 1.00 20.21 C ATOM 141 C ALA A 10 -0.288 -2.036 2.679 1.00 74.41 C ATOM 142 O ALA A 10 0.055 -2.995 3.343 1.00 1.25 O ATOM 143 CB ALA A 10 -2.383 -3.203 1.966 1.00 65.13 C ATOM 0 H ALA A 10 0.384 -3.061 0.517 1.00 15.13 H new ATOM 0 HA ALA A 10 -1.704 -1.299 1.267 1.00 20.21 H new ATOM 0 HB1 ALA A 10 -2.882 -2.795 2.845 1.00 65.13 H new ATOM 0 HB2 ALA A 10 -3.104 -3.310 1.156 1.00 65.13 H new ATOM 0 HB3 ALA A 10 -1.962 -4.179 2.208 1.00 65.13 H new ATOM 168 N HIS A 12 2.754 0.168 2.067 1.00 15.34 N ATOM 169 CA HIS A 12 3.847 0.821 1.355 1.00 30.33 C ATOM 170 C HIS A 12 3.340 1.500 0.086 1.00 72.12 C ATOM 171 O HIS A 12 4.069 2.251 -0.562 1.00 5.01 O ATOM 172 CB HIS A 12 4.933 -0.196 1.004 1.00 41.43 C ATOM 173 CG HIS A 12 4.395 -1.542 0.629 1.00 51.43 C ATOM 174 ND1 HIS A 12 4.868 -2.719 1.170 1.00 32.10 N ATOM 175 CD2 HIS A 12 3.418 -1.894 -0.240 1.00 11.21 C ATOM 176 CE1 HIS A 12 4.206 -3.737 0.649 1.00 34.35 C ATOM 177 NE2 HIS A 12 3.320 -3.263 -0.208 1.00 74.31 N ATOM 0 HA HIS A 12 4.270 1.583 2.009 1.00 30.33 H new ATOM 0 HB2 HIS A 12 5.528 0.191 0.177 1.00 41.43 H new ATOM 0 HB3 HIS A 12 5.604 -0.307 1.856 1.00 41.43 H new ATOM 0 HD1 HIS A 12 5.612 -2.792 1.864 1.00 32.10 H new ATOM 0 HD2 HIS A 12 2.826 -1.223 -0.845 1.00 11.21 H new ATOM 0 HE1 HIS A 12 4.363 -4.779 0.884 1.00 34.35 H new ATOM 185 N VAL A 13 2.085 1.231 -0.263 1.00 45.22 N ATOM 186 CA VAL A 13 1.482 1.817 -1.454 1.00 74.34 C ATOM 187 C VAL A 13 1.521 3.339 -1.399 1.00 3.15 C ATOM 188 O VAL A 13 1.967 3.994 -2.341 1.00 42.02 O ATOM 189 CB VAL A 13 0.021 1.357 -1.625 1.00 43.53 C ATOM 190 CG1 VAL A 13 -0.571 1.930 -2.904 1.00 75.52 C ATOM 191 CG2 VAL A 13 -0.064 -0.161 -1.620 1.00 41.32 C ATOM 0 H VAL A 13 1.467 0.612 0.262 1.00 45.22 H new ATOM 0 HA VAL A 13 2.067 1.474 -2.307 1.00 74.34 H new ATOM 0 HB VAL A 13 -0.562 1.732 -0.783 1.00 43.53 H new ATOM 0 HG11 VAL A 13 -1.603 1.595 -3.009 1.00 75.52 H new ATOM 0 HG12 VAL A 13 -0.545 3.019 -2.861 1.00 75.52 H new ATOM 0 HG13 VAL A 13 0.011 1.587 -3.760 1.00 75.52 H new ATOM 0 HG21 VAL A 13 -1.103 -0.468 -1.742 1.00 41.32 H new ATOM 0 HG22 VAL A 13 0.531 -0.561 -2.441 1.00 41.32 H new ATOM 0 HG23 VAL A 13 0.319 -0.544 -0.674 1.00 41.32 H new ATOM 201 N VAL A 14 1.053 3.898 -0.286 1.00 75.03 N ATOM 202 CA VAL A 14 1.036 5.345 -0.107 1.00 21.20 C ATOM 203 C VAL A 14 2.408 5.948 -0.382 1.00 44.43 C ATOM 204 O VAL A 14 2.518 7.039 -0.943 1.00 71.41 O ATOM 205 CB VAL A 14 0.596 5.728 1.319 1.00 74.31 C ATOM 206 CG1 VAL A 14 0.634 7.237 1.501 1.00 13.32 C ATOM 207 CG2 VAL A 14 -0.793 5.182 1.612 1.00 51.34 C ATOM 0 H VAL A 14 0.681 3.371 0.504 1.00 75.03 H new ATOM 0 HA VAL A 14 0.317 5.745 -0.822 1.00 21.20 H new ATOM 0 HB VAL A 14 1.293 5.283 2.029 1.00 74.31 H new ATOM 0 HG11 VAL A 14 0.320 7.489 2.514 1.00 13.32 H new ATOM 0 HG12 VAL A 14 1.649 7.598 1.335 1.00 13.32 H new ATOM 0 HG13 VAL A 14 -0.040 7.707 0.785 1.00 13.32 H new ATOM 0 HG21 VAL A 14 -1.088 5.462 2.623 1.00 51.34 H new ATOM 0 HG22 VAL A 14 -1.505 5.597 0.898 1.00 51.34 H new ATOM 0 HG23 VAL A 14 -0.783 4.096 1.525 1.00 51.34 H new ATOM 217 N GLY A 15 3.456 5.232 0.015 1.00 22.45 N ATOM 218 CA GLY A 15 4.809 5.713 -0.198 1.00 10.14 C ATOM 219 C GLY A 15 5.126 5.918 -1.666 1.00 63.33 C ATOM 220 O GLY A 15 5.985 6.727 -2.015 1.00 24.34 O ATOM 0 H GLY A 15 3.392 4.327 0.481 1.00 22.45 H new ATOM 0 HA2 GLY A 15 4.945 6.654 0.335 1.00 10.14 H new ATOM 0 HA3 GLY A 15 5.516 5.001 0.227 1.00 10.14 H new ATOM 224 N ALA A 16 4.433 5.181 -2.527 1.00 53.25 N ATOM 225 CA ALA A 16 4.646 5.287 -3.967 1.00 21.14 C ATOM 226 C ALA A 16 3.654 6.257 -4.598 1.00 62.25 C ATOM 227 O ALA A 16 4.040 7.146 -5.358 1.00 73.23 O ATOM 228 CB ALA A 16 4.535 3.916 -4.618 1.00 53.40 C ATOM 0 H ALA A 16 3.720 4.505 -2.254 1.00 53.25 H new ATOM 0 HA ALA A 16 5.650 5.676 -4.134 1.00 21.14 H new ATOM 0 HB1 ALA A 16 4.696 4.009 -5.692 1.00 53.40 H new ATOM 0 HB2 ALA A 16 5.287 3.250 -4.195 1.00 53.40 H new ATOM 0 HB3 ALA A 16 3.542 3.505 -4.434 1.00 53.40 H new ATOM 234 N ILE A 17 2.376 6.081 -4.280 1.00 62.52 N ATOM 235 CA ILE A 17 1.329 6.941 -4.818 1.00 5.23 C ATOM 236 C ILE A 17 1.606 8.407 -4.499 1.00 62.21 C ATOM 237 O ILE A 17 1.316 9.292 -5.302 1.00 42.02 O ATOM 238 CB ILE A 17 -0.055 6.559 -4.261 1.00 1.12 C ATOM 239 CG1 ILE A 17 -0.385 5.107 -4.611 1.00 20.44 C ATOM 240 CG2 ILE A 17 -1.122 7.496 -4.805 1.00 44.33 C ATOM 241 CD1 ILE A 17 -1.736 4.654 -4.100 1.00 52.15 C ATOM 0 H ILE A 17 2.040 5.350 -3.652 1.00 62.52 H new ATOM 0 HA ILE A 17 1.328 6.800 -5.899 1.00 5.23 H new ATOM 0 HB ILE A 17 -0.034 6.656 -3.176 1.00 1.12 H new ATOM 0 HG12 ILE A 17 -0.356 4.987 -5.694 1.00 20.44 H new ATOM 0 HG13 ILE A 17 0.387 4.458 -4.198 1.00 20.44 H new ATOM 0 HG21 ILE A 17 -2.094 7.213 -4.402 1.00 44.33 H new ATOM 0 HG22 ILE A 17 -0.891 8.520 -4.511 1.00 44.33 H new ATOM 0 HG23 ILE A 17 -1.146 7.428 -5.893 1.00 44.33 H new ATOM 0 HD11 ILE A 17 -1.903 3.615 -4.385 1.00 52.15 H new ATOM 0 HD12 ILE A 17 -1.762 4.741 -3.014 1.00 52.15 H new ATOM 0 HD13 ILE A 17 -2.517 5.279 -4.533 1.00 52.15 H new ATOM 253 N ALA A 18 2.169 8.655 -3.321 1.00 63.31 N ATOM 254 CA ALA A 18 2.488 10.012 -2.897 1.00 63.44 C ATOM 255 C ALA A 18 3.699 10.552 -3.651 1.00 2.01 C ATOM 256 O ALA A 18 3.983 11.748 -3.612 1.00 2.20 O ATOM 257 CB ALA A 18 2.737 10.052 -1.397 1.00 22.42 C ATOM 0 H ALA A 18 2.414 7.933 -2.643 1.00 63.31 H new ATOM 0 HA ALA A 18 1.634 10.649 -3.129 1.00 63.44 H new ATOM 0 HB1 ALA A 18 2.974 11.072 -1.095 1.00 22.42 H new ATOM 0 HB2 ALA A 18 1.844 9.716 -0.871 1.00 22.42 H new ATOM 0 HB3 ALA A 18 3.572 9.397 -1.149 1.00 22.42 H new ATOM 263 N GLU A 19 4.410 9.661 -4.336 1.00 22.05 N ATOM 264 CA GLU A 19 5.591 10.049 -5.096 1.00 43.02 C ATOM 265 C GLU A 19 5.198 10.782 -6.376 1.00 3.10 C ATOM 266 O GLU A 19 5.710 11.863 -6.668 1.00 45.30 O ATOM 267 CB GLU A 19 6.432 8.818 -5.439 1.00 62.13 C ATOM 268 CG GLU A 19 7.910 9.121 -5.621 1.00 53.34 C ATOM 269 CD GLU A 19 8.613 9.411 -4.310 1.00 32.14 C ATOM 270 OE1 GLU A 19 8.071 9.030 -3.250 1.00 70.10 O ATOM 271 OE2 GLU A 19 9.702 10.020 -4.341 1.00 2.14 O ATOM 0 H GLU A 19 4.188 8.666 -4.380 1.00 22.05 H new ATOM 0 HA GLU A 19 6.183 10.724 -4.478 1.00 43.02 H new ATOM 0 HB2 GLU A 19 6.316 8.078 -4.647 1.00 62.13 H new ATOM 0 HB3 GLU A 19 6.047 8.369 -6.354 1.00 62.13 H new ATOM 0 HG2 GLU A 19 8.393 8.274 -6.108 1.00 53.34 H new ATOM 0 HG3 GLU A 19 8.022 9.977 -6.286 1.00 53.34 H new ATOM 278 N HIS A 20 4.285 10.186 -7.136 1.00 64.51 N ATOM 279 CA HIS A 20 3.823 10.781 -8.385 1.00 32.55 C ATOM 280 C HIS A 20 2.823 11.902 -8.114 1.00 70.42 C ATOM 281 O HIS A 20 2.643 12.798 -8.938 1.00 20.12 O ATOM 282 CB HIS A 20 3.183 9.715 -9.276 1.00 22.21 C ATOM 283 CG HIS A 20 1.722 9.514 -9.014 1.00 4.25 C ATOM 284 ND1 HIS A 20 0.734 10.170 -9.718 1.00 73.34 N ATOM 285 CD2 HIS A 20 1.083 8.724 -8.120 1.00 63.35 C ATOM 286 CE1 HIS A 20 -0.449 9.792 -9.268 1.00 60.31 C ATOM 287 NE2 HIS A 20 -0.265 8.914 -8.298 1.00 42.24 N ATOM 0 H HIS A 20 3.850 9.292 -6.909 1.00 64.51 H new ATOM 0 HA HIS A 20 4.686 11.203 -8.900 1.00 32.55 H new ATOM 0 HB2 HIS A 20 3.321 9.995 -10.320 1.00 22.21 H new ATOM 0 HB3 HIS A 20 3.704 8.769 -9.128 1.00 22.21 H new ATOM 0 HD1 HIS A 20 0.892 10.842 -10.469 1.00 73.34 H new ATOM 0 HD2 HIS A 20 1.547 8.066 -7.400 1.00 63.35 H new ATOM 0 HE1 HIS A 20 -1.404 10.141 -9.631 1.00 60.31 H new ATOM 295 N PHE A 21 2.176 11.844 -6.955 1.00 51.12 N ATOM 296 CA PHE A 21 1.194 12.853 -6.577 1.00 75.33 C ATOM 297 C PHE A 21 1.635 13.598 -5.322 1.00 1.32 C ATOM 298 O PHE A 21 0.845 13.948 -4.478 1.00 64.22 O ATOM 299 CB PHE A 21 -0.172 12.203 -6.344 1.00 11.14 C ATOM 300 CG PHE A 21 -1.313 12.978 -6.938 1.00 54.20 C ATOM 301 CD1 PHE A 21 -1.400 14.351 -6.767 1.00 74.13 C ATOM 302 CD2 PHE A 21 -2.301 12.334 -7.667 1.00 42.35 C ATOM 303 CE1 PHE A 21 -2.449 15.066 -7.312 1.00 20.23 C ATOM 304 CE2 PHE A 21 -3.352 13.044 -8.215 1.00 14.44 C ATOM 305 CZ PHE A 21 -3.427 14.412 -8.037 1.00 42.24 C ATOM 0 H PHE A 21 2.314 11.109 -6.261 1.00 51.12 H new ATOM 0 HA PHE A 21 1.114 13.570 -7.394 1.00 75.33 H new ATOM 0 HB2 PHE A 21 -0.165 11.199 -6.769 1.00 11.14 H new ATOM 0 HB3 PHE A 21 -0.336 12.095 -5.272 1.00 11.14 H new ATOM 0 HD1 PHE A 21 -0.639 14.868 -6.201 1.00 74.13 H new ATOM 0 HD2 PHE A 21 -2.248 11.265 -7.808 1.00 42.35 H new ATOM 0 HE1 PHE A 21 -2.505 16.135 -7.172 1.00 20.23 H new ATOM 0 HE2 PHE A 21 -4.114 12.530 -8.782 1.00 14.44 H new ATOM 0 HZ PHE A 21 -4.248 14.969 -8.463 1.00 42.24 H new