USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 158 hydrogens (13 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 GLY N :NH3+ -109:sc= 0.0636 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -134:sc= 0 (180deg=-0.344) USER MOD Single : A 12 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.026) USER MOD Single : A 20 HIS : no HD1:sc= -0.264 X(o=-0.26,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.084 2.514 3.431 1.00 40.44 N ATOM 2 CA GLY A 1 2.016 2.013 2.586 1.00 72.21 C ATOM 3 C GLY A 1 1.930 2.747 1.262 1.00 20.25 C ATOM 4 O GLY A 1 2.427 3.866 1.132 1.00 54.55 O ATOM 0 H1 GLY A 1 3.847 1.809 3.481 1.00 40.44 H new ATOM 0 H2 GLY A 1 3.456 3.400 3.032 1.00 40.44 H new ATOM 0 H3 GLY A 1 2.715 2.693 4.387 1.00 40.44 H new ATOM 0 HA2 GLY A 1 2.173 0.951 2.399 1.00 72.21 H new ATOM 0 HA3 GLY A 1 1.066 2.107 3.112 1.00 72.21 H new ATOM 8 N LEU A 2 1.300 2.116 0.278 1.00 62.23 N ATOM 9 CA LEU A 2 1.152 2.715 -1.044 1.00 2.50 C ATOM 10 C LEU A 2 -0.110 3.569 -1.116 1.00 62.05 C ATOM 11 O LEU A 2 -0.300 4.336 -2.060 1.00 44.44 O ATOM 12 CB LEU A 2 1.108 1.627 -2.118 1.00 33.35 C ATOM 13 CG LEU A 2 2.171 0.533 -2.009 1.00 43.43 C ATOM 14 CD1 LEU A 2 1.667 -0.619 -1.155 1.00 21.13 C ATOM 15 CD2 LEU A 2 2.571 0.039 -3.392 1.00 1.50 C ATOM 0 H LEU A 2 0.883 1.190 0.370 1.00 62.23 H new ATOM 0 HA LEU A 2 2.014 3.357 -1.223 1.00 2.50 H new ATOM 0 HB2 LEU A 2 0.126 1.155 -2.089 1.00 33.35 H new ATOM 0 HB3 LEU A 2 1.204 2.103 -3.094 1.00 33.35 H new ATOM 0 HG LEU A 2 3.052 0.956 -1.527 1.00 43.43 H new ATOM 0 HD11 LEU A 2 2.437 -1.387 -1.089 1.00 21.13 H new ATOM 0 HD12 LEU A 2 1.432 -0.255 -0.155 1.00 21.13 H new ATOM 0 HD13 LEU A 2 0.770 -1.042 -1.607 1.00 21.13 H new ATOM 0 HD21 LEU A 2 3.328 -0.739 -3.295 1.00 1.50 H new ATOM 0 HD22 LEU A 2 1.696 -0.367 -3.900 1.00 1.50 H new ATOM 0 HD23 LEU A 2 2.975 0.869 -3.972 1.00 1.50 H new ATOM 27 N PHE A 3 -0.969 3.432 -0.112 1.00 74.54 N ATOM 28 CA PHE A 3 -2.213 4.191 -0.061 1.00 72.14 C ATOM 29 C PHE A 3 -1.943 5.687 -0.197 1.00 32.44 C ATOM 30 O PHE A 3 -2.792 6.441 -0.670 1.00 45.50 O ATOM 31 CB PHE A 3 -2.953 3.911 1.248 1.00 11.24 C ATOM 32 CG PHE A 3 -4.019 2.860 1.122 1.00 4.13 C ATOM 33 CD1 PHE A 3 -3.769 1.680 0.440 1.00 12.22 C ATOM 34 CD2 PHE A 3 -5.270 3.052 1.686 1.00 41.35 C ATOM 35 CE1 PHE A 3 -4.747 0.711 0.323 1.00 74.34 C ATOM 36 CE2 PHE A 3 -6.252 2.086 1.572 1.00 42.44 C ATOM 37 CZ PHE A 3 -5.991 0.915 0.888 1.00 23.32 C ATOM 0 H PHE A 3 -0.827 2.802 0.678 1.00 74.54 H new ATOM 0 HA PHE A 3 -2.837 3.875 -0.897 1.00 72.14 H new ATOM 0 HB2 PHE A 3 -2.232 3.597 2.003 1.00 11.24 H new ATOM 0 HB3 PHE A 3 -3.406 4.836 1.605 1.00 11.24 H new ATOM 0 HD1 PHE A 3 -2.799 1.516 -0.005 1.00 12.22 H new ATOM 0 HD2 PHE A 3 -5.480 3.967 2.221 1.00 41.35 H new ATOM 0 HE1 PHE A 3 -4.539 -0.205 -0.210 1.00 74.34 H new ATOM 0 HE2 PHE A 3 -7.223 2.247 2.017 1.00 42.44 H new ATOM 0 HZ PHE A 3 -6.758 0.160 0.795 1.00 23.32 H new ATOM 47 N GLY A 4 -0.754 6.108 0.224 1.00 72.10 N ATOM 48 CA GLY A 4 -0.393 7.511 0.143 1.00 41.05 C ATOM 49 C GLY A 4 0.365 7.842 -1.128 1.00 24.43 C ATOM 50 O GLY A 4 0.501 9.010 -1.493 1.00 34.44 O ATOM 0 H GLY A 4 -0.035 5.502 0.620 1.00 72.10 H new ATOM 0 HA2 GLY A 4 -1.296 8.119 0.192 1.00 41.05 H new ATOM 0 HA3 GLY A 4 0.217 7.776 1.006 1.00 41.05 H new ATOM 54 N VAL A 5 0.863 6.811 -1.803 1.00 64.31 N ATOM 55 CA VAL A 5 1.613 6.997 -3.040 1.00 10.33 C ATOM 56 C VAL A 5 0.694 6.933 -4.254 1.00 51.24 C ATOM 57 O VAL A 5 0.995 7.501 -5.305 1.00 62.34 O ATOM 58 CB VAL A 5 2.720 5.937 -3.191 1.00 32.24 C ATOM 59 CG1 VAL A 5 3.617 6.265 -4.374 1.00 54.53 C ATOM 60 CG2 VAL A 5 3.532 5.829 -1.909 1.00 44.51 C ATOM 0 H VAL A 5 0.761 5.838 -1.514 1.00 64.31 H new ATOM 0 HA VAL A 5 2.072 7.984 -2.986 1.00 10.33 H new ATOM 0 HB VAL A 5 2.251 4.971 -3.380 1.00 32.24 H new ATOM 0 HG11 VAL A 5 4.393 5.505 -4.464 1.00 54.53 H new ATOM 0 HG12 VAL A 5 3.022 6.286 -5.287 1.00 54.53 H new ATOM 0 HG13 VAL A 5 4.080 7.240 -4.220 1.00 54.53 H new ATOM 0 HG21 VAL A 5 4.310 5.075 -2.033 1.00 44.51 H new ATOM 0 HG22 VAL A 5 3.992 6.792 -1.687 1.00 44.51 H new ATOM 0 HG23 VAL A 5 2.877 5.542 -1.086 1.00 44.51 H new ATOM 70 N LEU A 6 -0.429 6.239 -4.104 1.00 3.22 N ATOM 71 CA LEU A 6 -1.394 6.101 -5.189 1.00 20.22 C ATOM 72 C LEU A 6 -2.372 7.272 -5.201 1.00 24.44 C ATOM 73 O LEU A 6 -2.803 7.722 -6.261 1.00 72.03 O ATOM 74 CB LEU A 6 -2.160 4.784 -5.052 1.00 24.42 C ATOM 75 CG LEU A 6 -2.225 3.911 -6.306 1.00 4.40 C ATOM 76 CD1 LEU A 6 -0.900 3.198 -6.529 1.00 72.02 C ATOM 77 CD2 LEU A 6 -3.362 2.906 -6.198 1.00 52.54 C ATOM 0 H LEU A 6 -0.694 5.763 -3.241 1.00 3.22 H new ATOM 0 HA LEU A 6 -0.846 6.100 -6.131 1.00 20.22 H new ATOM 0 HB2 LEU A 6 -1.702 4.202 -4.252 1.00 24.42 H new ATOM 0 HB3 LEU A 6 -3.179 5.011 -4.738 1.00 24.42 H new ATOM 0 HG LEU A 6 -2.417 4.555 -7.164 1.00 4.40 H new ATOM 0 HD11 LEU A 6 -0.965 2.582 -7.426 1.00 72.02 H new ATOM 0 HD12 LEU A 6 -0.106 3.935 -6.652 1.00 72.02 H new ATOM 0 HD13 LEU A 6 -0.678 2.566 -5.669 1.00 72.02 H new ATOM 0 HD21 LEU A 6 -3.393 2.294 -7.099 1.00 52.54 H new ATOM 0 HD22 LEU A 6 -3.201 2.267 -5.330 1.00 52.54 H new ATOM 0 HD23 LEU A 6 -4.308 3.437 -6.087 1.00 52.54 H new ATOM 89 N ALA A 7 -2.715 7.761 -4.014 1.00 21.04 N ATOM 90 CA ALA A 7 -3.638 8.882 -3.888 1.00 1.15 C ATOM 91 C ALA A 7 -2.957 10.197 -4.253 1.00 14.15 C ATOM 92 O ALA A 7 -3.586 11.102 -4.801 1.00 51.33 O ATOM 93 CB ALA A 7 -4.197 8.949 -2.474 1.00 4.31 C ATOM 0 H ALA A 7 -2.368 7.399 -3.126 1.00 21.04 H new ATOM 0 HA ALA A 7 -4.461 8.724 -4.585 1.00 1.15 H new ATOM 0 HB1 ALA A 7 -4.885 9.791 -2.394 1.00 4.31 H new ATOM 0 HB2 ALA A 7 -4.728 8.024 -2.248 1.00 4.31 H new ATOM 0 HB3 ALA A 7 -3.379 9.080 -1.765 1.00 4.31 H new ATOM 99 N LYS A 8 -1.669 10.297 -3.944 1.00 21.41 N ATOM 100 CA LYS A 8 -0.902 11.501 -4.240 1.00 23.24 C ATOM 101 C LYS A 8 -0.876 11.775 -5.740 1.00 13.02 C ATOM 102 O LYS A 8 -0.720 12.918 -6.170 1.00 24.04 O ATOM 103 CB LYS A 8 0.528 11.362 -3.711 1.00 71.14 C ATOM 104 CG LYS A 8 1.385 10.404 -4.521 1.00 0.22 C ATOM 105 CD LYS A 8 2.344 11.150 -5.434 1.00 23.45 C ATOM 106 CE LYS A 8 2.837 10.263 -6.567 1.00 52.55 C ATOM 107 NZ LYS A 8 3.960 9.385 -6.137 1.00 53.13 N ATOM 0 H LYS A 8 -1.134 9.558 -3.488 1.00 21.41 H new ATOM 0 HA LYS A 8 -1.387 12.342 -3.744 1.00 23.24 H new ATOM 0 HB2 LYS A 8 1.001 12.344 -3.705 1.00 71.14 H new ATOM 0 HB3 LYS A 8 0.492 11.019 -2.677 1.00 71.14 H new ATOM 0 HG2 LYS A 8 1.950 9.760 -3.847 1.00 0.22 H new ATOM 0 HG3 LYS A 8 0.743 9.756 -5.118 1.00 0.22 H new ATOM 0 HD2 LYS A 8 1.847 12.027 -5.847 1.00 23.45 H new ATOM 0 HD3 LYS A 8 3.195 11.509 -4.855 1.00 23.45 H new ATOM 0 HE2 LYS A 8 2.014 9.648 -6.931 1.00 52.55 H new ATOM 0 HE3 LYS A 8 3.162 10.886 -7.400 1.00 52.55 H new ATOM 0 HZ1 LYS A 8 4.715 9.412 -6.852 1.00 53.13 H new ATOM 0 HZ2 LYS A 8 4.333 9.720 -5.226 1.00 53.13 H new ATOM 0 HZ3 LYS A 8 3.617 8.409 -6.033 1.00 53.13 H new ATOM 121 N VAL A 9 -1.033 10.720 -6.533 1.00 22.54 N ATOM 122 CA VAL A 9 -1.030 10.847 -7.985 1.00 54.20 C ATOM 123 C VAL A 9 -2.166 11.748 -8.459 1.00 65.44 C ATOM 124 O VAL A 9 -2.050 12.423 -9.481 1.00 42.14 O ATOM 125 CB VAL A 9 -1.159 9.473 -8.669 1.00 52.44 C ATOM 126 CG1 VAL A 9 -1.056 9.618 -10.180 1.00 60.41 C ATOM 127 CG2 VAL A 9 -0.101 8.515 -8.143 1.00 52.34 C ATOM 0 H VAL A 9 -1.164 9.767 -6.194 1.00 22.54 H new ATOM 0 HA VAL A 9 -0.075 11.294 -8.262 1.00 54.20 H new ATOM 0 HB VAL A 9 -2.140 9.059 -8.434 1.00 52.44 H new ATOM 0 HG11 VAL A 9 -1.149 8.637 -10.647 1.00 60.41 H new ATOM 0 HG12 VAL A 9 -1.854 10.268 -10.538 1.00 60.41 H new ATOM 0 HG13 VAL A 9 -0.091 10.053 -10.439 1.00 60.41 H new ATOM 0 HG21 VAL A 9 -0.207 7.549 -8.637 1.00 52.34 H new ATOM 0 HG22 VAL A 9 0.890 8.920 -8.347 1.00 52.34 H new ATOM 0 HG23 VAL A 9 -0.227 8.388 -7.068 1.00 52.34 H new ATOM 137 N ALA A 10 -3.263 11.752 -7.709 1.00 44.24 N ATOM 138 CA ALA A 10 -4.419 12.572 -8.052 1.00 25.44 C ATOM 139 C ALA A 10 -4.183 14.033 -7.686 1.00 0.11 C ATOM 140 O ALA A 10 -4.864 14.926 -8.189 1.00 13.14 O ATOM 141 CB ALA A 10 -5.664 12.045 -7.354 1.00 1.01 C ATOM 0 H ALA A 10 -3.376 11.197 -6.861 1.00 44.24 H new ATOM 0 HA ALA A 10 -4.568 12.515 -9.130 1.00 25.44 H new ATOM 0 HB1 ALA A 10 -6.520 12.666 -7.618 1.00 1.01 H new ATOM 0 HB2 ALA A 10 -5.850 11.018 -7.668 1.00 1.01 H new ATOM 0 HB3 ALA A 10 -5.515 12.073 -6.275 1.00 1.01 H new ATOM 147 N ALA A 11 -3.214 14.270 -6.807 1.00 75.30 N ATOM 148 CA ALA A 11 -2.889 15.623 -6.375 1.00 43.23 C ATOM 149 C ALA A 11 -2.161 16.390 -7.474 1.00 70.14 C ATOM 150 O ALA A 11 -1.932 17.594 -7.358 1.00 51.30 O ATOM 151 CB ALA A 11 -2.046 15.585 -5.109 1.00 63.22 C ATOM 0 H ALA A 11 -2.641 13.542 -6.381 1.00 75.30 H new ATOM 0 HA ALA A 11 -3.823 16.144 -6.161 1.00 43.23 H new ATOM 0 HB1 ALA A 11 -1.811 16.603 -4.798 1.00 63.22 H new ATOM 0 HB2 ALA A 11 -2.601 15.083 -4.317 1.00 63.22 H new ATOM 0 HB3 ALA A 11 -1.121 15.042 -5.304 1.00 63.22 H new ATOM 157 N HIS A 12 -1.799 15.685 -8.541 1.00 61.44 N ATOM 158 CA HIS A 12 -1.096 16.300 -9.662 1.00 75.40 C ATOM 159 C HIS A 12 -1.851 17.525 -10.170 1.00 21.24 C ATOM 160 O HIS A 12 -3.063 17.538 -10.075 1.00 24.33 O ATOM 161 CB HIS A 12 -0.919 15.290 -10.796 1.00 62.41 C ATOM 162 CG HIS A 12 0.514 14.969 -11.093 1.00 74.53 C ATOM 163 ND1 HIS A 12 0.979 14.710 -12.365 1.00 74.14 N ATOM 164 CD2 HIS A 12 1.586 14.867 -10.274 1.00 63.42 C ATOM 165 CE1 HIS A 12 2.275 14.461 -12.316 1.00 1.13 C ATOM 166 NE2 HIS A 12 2.669 14.550 -11.058 1.00 14.30 N ATOM 0 H HIS A 12 -1.981 14.688 -8.653 1.00 61.44 H new ATOM 0 HA HIS A 12 -0.114 16.619 -9.312 1.00 75.40 H new ATOM 0 HB2 HIS A 12 -1.443 14.370 -10.537 1.00 62.41 H new ATOM 0 HB3 HIS A 12 -1.390 15.682 -11.698 1.00 62.41 H new ATOM 0 HD2 HIS A 12 1.590 15.008 -9.203 1.00 63.42 H new ATOM 0 HE1 HIS A 12 2.905 14.225 -13.160 1.00 1.13 H new ATOM 0 HE2 HIS A 12 3.622 14.407 -10.723 1.00 14.30 H new HETATM 174 N I4G A 13 -0.989 18.657 -10.768 1.00 5.05 N HETATM 175 CB I4G A 13 0.477 18.577 -10.852 1.00 54.25 C HETATM 176 CG I4G A 13 1.161 19.336 -9.687 1.00 33.53 C HETATM 177 CD1 I4G A 13 1.391 20.825 -10.039 1.00 4.12 C HETATM 178 CD2 I4G A 13 0.294 19.231 -8.416 1.00 50.21 C HETATM 179 CA I4G A 13 -1.544 19.957 -11.184 1.00 70.13 C HETATM 180 C I4G A 13 -2.708 19.872 -12.142 1.00 24.44 C HETATM 181 O I4G A 13 -3.329 18.825 -12.328 1.00 4.11 O ATOM 193 N VAL A 14 -2.985 21.001 -12.785 1.00 43.32 N ATOM 194 CA VAL A 14 -4.057 21.077 -13.770 1.00 34.22 C ATOM 195 C VAL A 14 -3.684 22.006 -14.919 1.00 64.35 C ATOM 196 O VAL A 14 -4.401 22.959 -15.220 1.00 20.05 O ATOM 197 CB VAL A 14 -5.370 21.569 -13.133 1.00 14.13 C ATOM 198 CG1 VAL A 14 -6.535 21.378 -14.093 1.00 24.33 C ATOM 199 CG2 VAL A 14 -5.628 20.847 -11.819 1.00 0.13 C ATOM 0 H VAL A 14 -2.482 21.876 -12.642 1.00 43.32 H new ATOM 0 HA VAL A 14 -4.204 20.068 -14.156 1.00 34.22 H new ATOM 0 HB VAL A 14 -5.274 22.634 -12.924 1.00 14.13 H new ATOM 0 HG11 VAL A 14 -7.454 21.731 -13.625 1.00 24.33 H new ATOM 0 HG12 VAL A 14 -6.351 21.945 -15.006 1.00 24.33 H new ATOM 0 HG13 VAL A 14 -6.636 20.320 -14.337 1.00 24.33 H new ATOM 0 HG21 VAL A 14 -6.560 21.207 -11.383 1.00 0.13 H new ATOM 0 HG22 VAL A 14 -5.703 19.775 -12.002 1.00 0.13 H new ATOM 0 HG23 VAL A 14 -4.806 21.041 -11.130 1.00 0.13 H new ATOM 209 N GLY A 15 -2.554 21.720 -15.561 1.00 15.00 N ATOM 210 CA GLY A 15 -2.105 22.539 -16.671 1.00 63.14 C ATOM 211 C GLY A 15 -2.757 22.147 -17.982 1.00 53.33 C ATOM 212 O GLY A 15 -3.124 23.008 -18.782 1.00 63.43 O ATOM 0 H GLY A 15 -1.943 20.936 -15.332 1.00 15.00 H new ATOM 0 HA2 GLY A 15 -2.324 23.585 -16.458 1.00 63.14 H new ATOM 0 HA3 GLY A 15 -1.023 22.453 -16.767 1.00 63.14 H new ATOM 216 N ALA A 16 -2.902 20.845 -18.204 1.00 24.12 N ATOM 217 CA ALA A 16 -3.515 20.341 -19.427 1.00 4.34 C ATOM 218 C ALA A 16 -4.910 20.924 -19.622 1.00 11.34 C ATOM 219 O ALA A 16 -5.216 21.487 -20.673 1.00 53.21 O ATOM 220 CB ALA A 16 -3.575 18.821 -19.400 1.00 4.24 C ATOM 0 H ALA A 16 -2.603 20.119 -17.552 1.00 24.12 H new ATOM 0 HA ALA A 16 -2.898 20.654 -20.269 1.00 4.34 H new ATOM 0 HB1 ALA A 16 -4.035 18.459 -20.319 1.00 4.24 H new ATOM 0 HB2 ALA A 16 -2.566 18.418 -19.316 1.00 4.24 H new ATOM 0 HB3 ALA A 16 -4.168 18.495 -18.545 1.00 4.24 H new ATOM 226 N ILE A 17 -5.752 20.785 -18.603 1.00 1.30 N ATOM 227 CA ILE A 17 -7.115 21.299 -18.663 1.00 64.13 C ATOM 228 C ILE A 17 -7.124 22.810 -18.870 1.00 30.32 C ATOM 229 O ILE A 17 -8.022 23.353 -19.512 1.00 14.13 O ATOM 230 CB ILE A 17 -7.900 20.962 -17.382 1.00 53.32 C ATOM 231 CG1 ILE A 17 -7.940 19.448 -17.165 1.00 54.24 C ATOM 232 CG2 ILE A 17 -9.310 21.529 -17.461 1.00 50.01 C ATOM 233 CD1 ILE A 17 -8.675 19.037 -15.909 1.00 22.05 C ATOM 0 H ILE A 17 -5.514 20.321 -17.726 1.00 1.30 H new ATOM 0 HA ILE A 17 -7.598 20.816 -19.512 1.00 64.13 H new ATOM 0 HB ILE A 17 -7.393 21.418 -16.532 1.00 53.32 H new ATOM 0 HG12 ILE A 17 -8.417 18.978 -18.025 1.00 54.24 H new ATOM 0 HG13 ILE A 17 -6.919 19.069 -17.120 1.00 54.24 H new ATOM 0 HG21 ILE A 17 -9.853 21.283 -16.548 1.00 50.01 H new ATOM 0 HG22 ILE A 17 -9.261 22.612 -17.573 1.00 50.01 H new ATOM 0 HG23 ILE A 17 -9.828 21.099 -18.318 1.00 50.01 H new ATOM 0 HD11 ILE A 17 -8.664 17.951 -15.820 1.00 22.05 H new ATOM 0 HD12 ILE A 17 -8.186 19.478 -15.040 1.00 22.05 H new ATOM 0 HD13 ILE A 17 -9.706 19.386 -15.960 1.00 22.05 H new ATOM 245 N ALA A 18 -6.117 23.483 -18.322 1.00 70.55 N ATOM 246 CA ALA A 18 -6.007 24.930 -18.450 1.00 0.42 C ATOM 247 C ALA A 18 -5.779 25.338 -19.901 1.00 43.04 C ATOM 248 O ALA A 18 -6.237 26.393 -20.338 1.00 44.40 O ATOM 249 CB ALA A 18 -4.882 25.454 -17.569 1.00 63.45 C ATOM 0 H ALA A 18 -5.366 23.049 -17.785 1.00 70.55 H new ATOM 0 HA ALA A 18 -6.948 25.371 -18.120 1.00 0.42 H new ATOM 0 HB1 ALA A 18 -4.811 26.537 -17.675 1.00 63.45 H new ATOM 0 HB2 ALA A 18 -5.088 25.204 -16.528 1.00 63.45 H new ATOM 0 HB3 ALA A 18 -3.940 24.998 -17.872 1.00 63.45 H new ATOM 255 N GLU A 19 -5.068 24.495 -20.643 1.00 65.24 N ATOM 256 CA GLU A 19 -4.778 24.770 -22.046 1.00 21.22 C ATOM 257 C GLU A 19 -6.062 24.812 -22.869 1.00 34.35 C ATOM 258 O GLU A 19 -6.100 25.397 -23.952 1.00 35.45 O ATOM 259 CB GLU A 19 -3.831 23.709 -22.612 1.00 12.15 C ATOM 260 CG GLU A 19 -2.587 24.289 -23.262 1.00 64.02 C ATOM 261 CD GLU A 19 -1.523 24.670 -22.251 1.00 31.14 C ATOM 262 OE1 GLU A 19 -1.583 24.166 -21.109 1.00 53.23 O ATOM 263 OE2 GLU A 19 -0.631 25.471 -22.600 1.00 13.24 O ATOM 0 H GLU A 19 -4.682 23.617 -20.297 1.00 65.24 H new ATOM 0 HA GLU A 19 -4.296 25.746 -22.106 1.00 21.22 H new ATOM 0 HB2 GLU A 19 -3.531 23.036 -21.809 1.00 12.15 H new ATOM 0 HB3 GLU A 19 -4.368 23.109 -23.346 1.00 12.15 H new ATOM 0 HG2 GLU A 19 -2.174 23.562 -23.961 1.00 64.02 H new ATOM 0 HG3 GLU A 19 -2.862 25.169 -23.843 1.00 64.02 H new ATOM 270 N HIS A 20 -7.113 24.186 -22.347 1.00 11.42 N ATOM 271 CA HIS A 20 -8.400 24.152 -23.032 1.00 71.34 C ATOM 272 C HIS A 20 -9.225 25.392 -22.702 1.00 34.44 C ATOM 273 O HIS A 20 -10.042 25.840 -23.507 1.00 65.32 O ATOM 274 CB HIS A 20 -9.174 22.891 -22.645 1.00 51.32 C ATOM 275 CG HIS A 20 -8.536 21.625 -23.127 1.00 73.14 C ATOM 276 ND1 HIS A 20 -9.233 20.446 -23.290 1.00 41.15 N ATOM 277 CD2 HIS A 20 -7.258 21.357 -23.484 1.00 53.42 C ATOM 278 CE1 HIS A 20 -8.411 19.508 -23.725 1.00 63.11 C ATOM 279 NE2 HIS A 20 -7.206 20.035 -23.851 1.00 53.25 N ATOM 0 H HIS A 20 -7.098 23.696 -21.453 1.00 11.42 H new ATOM 0 HA HIS A 20 -8.212 24.139 -24.106 1.00 71.34 H new ATOM 0 HB2 HIS A 20 -9.267 22.851 -21.560 1.00 51.32 H new ATOM 0 HB3 HIS A 20 -10.184 22.956 -23.050 1.00 51.32 H new ATOM 0 HD2 HIS A 20 -6.433 22.054 -23.481 1.00 53.42 H new ATOM 0 HE1 HIS A 20 -8.678 18.484 -23.941 1.00 63.11 H new ATOM 0 HE2 HIS A 20 -6.373 19.540 -24.169 1.00 53.25 H new ATOM 287 N PHE A 21 -9.008 25.941 -21.511 1.00 61.03 N ATOM 288 CA PHE A 21 -9.733 27.128 -21.073 1.00 42.12 C ATOM 289 C PHE A 21 -8.947 28.395 -21.396 1.00 43.42 C ATOM 290 O PHE A 21 -9.291 29.478 -20.989 1.00 53.12 O ATOM 291 CB PHE A 21 -10.011 27.056 -19.570 1.00 50.14 C ATOM 292 CG PHE A 21 -11.114 26.102 -19.210 1.00 11.50 C ATOM 293 CD1 PHE A 21 -12.439 26.433 -19.447 1.00 4.12 C ATOM 294 CD2 PHE A 21 -10.826 24.876 -18.634 1.00 34.33 C ATOM 295 CE1 PHE A 21 -13.456 25.558 -19.117 1.00 31.33 C ATOM 296 CE2 PHE A 21 -11.840 23.996 -18.302 1.00 4.21 C ATOM 297 CZ PHE A 21 -13.156 24.338 -18.543 1.00 10.15 C ATOM 0 H PHE A 21 -8.336 25.583 -20.832 1.00 61.03 H new ATOM 0 HA PHE A 21 -10.681 27.163 -21.610 1.00 42.12 H new ATOM 0 HB2 PHE A 21 -9.099 26.756 -19.054 1.00 50.14 H new ATOM 0 HB3 PHE A 21 -10.270 28.051 -19.208 1.00 50.14 H new ATOM 0 HD1 PHE A 21 -12.679 27.386 -19.895 1.00 4.12 H new ATOM 0 HD2 PHE A 21 -9.799 24.604 -18.442 1.00 34.33 H new ATOM 0 HE1 PHE A 21 -14.484 25.828 -19.308 1.00 31.33 H new ATOM 0 HE2 PHE A 21 -11.603 23.042 -17.855 1.00 4.21 H new ATOM 0 HZ PHE A 21 -13.949 23.653 -18.283 1.00 10.15 H new HETATM 307 N NH2 A 22 -7.710 28.214 -22.256 1.00 41.21 N TER 310 NH2 A 22