USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=1 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+ -128:sc= 0.102 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.0038) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.221 4.564 4.359 1.00 71.03 N ATOM 2 CA GLY A 1 -0.304 3.549 3.325 1.00 52.25 C ATOM 3 C GLY A 1 0.114 4.072 1.965 1.00 61.25 C ATOM 4 O GLY A 1 0.396 5.261 1.808 1.00 63.43 O ATOM 0 H1 GLY A 1 0.335 4.200 5.159 1.00 71.03 H new ATOM 0 H2 GLY A 1 0.240 5.413 3.975 1.00 71.03 H new ATOM 0 H3 GLY A 1 -1.178 4.807 4.684 1.00 71.03 H new ATOM 0 HA2 GLY A 1 0.330 2.705 3.597 1.00 52.25 H new ATOM 0 HA3 GLY A 1 -1.326 3.175 3.269 1.00 52.25 H new ATOM 8 N LEU A 2 0.156 3.183 0.978 1.00 22.24 N ATOM 9 CA LEU A 2 0.545 3.560 -0.376 1.00 40.40 C ATOM 10 C LEU A 2 -0.671 3.983 -1.194 1.00 32.11 C ATOM 11 O LEU A 2 -0.538 4.609 -2.246 1.00 11.25 O ATOM 12 CB LEU A 2 1.259 2.396 -1.066 1.00 54.51 C ATOM 13 CG LEU A 2 2.175 1.551 -0.181 1.00 11.23 C ATOM 14 CD1 LEU A 2 1.424 0.350 0.371 1.00 33.35 C ATOM 15 CD2 LEU A 2 3.403 1.103 -0.959 1.00 63.20 C ATOM 0 H LEU A 2 -0.075 2.196 1.091 1.00 22.24 H new ATOM 0 HA LEU A 2 1.227 4.407 -0.309 1.00 40.40 H new ATOM 0 HB2 LEU A 2 0.505 1.742 -1.503 1.00 54.51 H new ATOM 0 HB3 LEU A 2 1.851 2.796 -1.890 1.00 54.51 H new ATOM 0 HG LEU A 2 2.505 2.164 0.658 1.00 11.23 H new ATOM 0 HD11 LEU A 2 2.092 -0.240 0.999 1.00 33.35 H new ATOM 0 HD12 LEU A 2 0.576 0.692 0.965 1.00 33.35 H new ATOM 0 HD13 LEU A 2 1.064 -0.265 -0.454 1.00 33.35 H new ATOM 0 HD21 LEU A 2 4.044 0.503 -0.313 1.00 63.20 H new ATOM 0 HD22 LEU A 2 3.093 0.507 -1.817 1.00 63.20 H new ATOM 0 HD23 LEU A 2 3.954 1.978 -1.305 1.00 63.20 H new ATOM 27 N PHE A 3 -1.857 3.638 -0.703 1.00 2.01 N ATOM 28 CA PHE A 3 -3.097 3.983 -1.387 1.00 75.44 C ATOM 29 C PHE A 3 -3.177 5.484 -1.645 1.00 54.52 C ATOM 30 O PHE A 3 -3.854 5.932 -2.571 1.00 23.55 O ATOM 31 CB PHE A 3 -4.303 3.531 -0.561 1.00 73.31 C ATOM 32 CG PHE A 3 -4.195 2.117 -0.066 1.00 61.33 C ATOM 33 CD1 PHE A 3 -3.559 1.149 -0.827 1.00 44.32 C ATOM 34 CD2 PHE A 3 -4.730 1.755 1.160 1.00 60.25 C ATOM 35 CE1 PHE A 3 -3.457 -0.153 -0.375 1.00 2.23 C ATOM 36 CE2 PHE A 3 -4.631 0.455 1.617 1.00 22.54 C ATOM 37 CZ PHE A 3 -3.995 -0.501 0.849 1.00 44.32 C ATOM 0 H PHE A 3 -1.985 3.120 0.166 1.00 2.01 H new ATOM 0 HA PHE A 3 -3.109 3.466 -2.347 1.00 75.44 H new ATOM 0 HB2 PHE A 3 -4.419 4.198 0.293 1.00 73.31 H new ATOM 0 HB3 PHE A 3 -5.204 3.628 -1.166 1.00 73.31 H new ATOM 0 HD1 PHE A 3 -3.138 1.415 -1.785 1.00 44.32 H new ATOM 0 HD2 PHE A 3 -5.230 2.497 1.765 1.00 60.25 H new ATOM 0 HE1 PHE A 3 -2.958 -0.897 -0.978 1.00 2.23 H new ATOM 0 HE2 PHE A 3 -5.051 0.186 2.575 1.00 22.54 H new ATOM 0 HZ PHE A 3 -3.919 -1.518 1.205 1.00 44.32 H new ATOM 47 N GLY A 4 -2.481 6.259 -0.818 1.00 73.22 N ATOM 48 CA GLY A 4 -2.487 7.702 -0.972 1.00 21.11 C ATOM 49 C GLY A 4 -1.321 8.201 -1.802 1.00 1.00 C ATOM 50 O GLY A 4 -1.305 9.354 -2.234 1.00 74.30 O ATOM 0 H GLY A 4 -1.913 5.913 -0.044 1.00 73.22 H new ATOM 0 HA2 GLY A 4 -3.421 8.010 -1.441 1.00 21.11 H new ATOM 0 HA3 GLY A 4 -2.455 8.170 0.012 1.00 21.11 H new ATOM 54 N VAL A 5 -0.340 7.332 -2.025 1.00 30.03 N ATOM 55 CA VAL A 5 0.836 7.691 -2.808 1.00 22.00 C ATOM 56 C VAL A 5 0.647 7.335 -4.278 1.00 61.41 C ATOM 57 O VAL A 5 1.272 7.929 -5.158 1.00 32.12 O ATOM 58 CB VAL A 5 2.099 6.986 -2.279 1.00 4.54 C ATOM 59 CG1 VAL A 5 3.342 7.525 -2.972 1.00 14.12 C ATOM 60 CG2 VAL A 5 2.207 7.150 -0.770 1.00 65.10 C ATOM 0 H VAL A 5 -0.337 6.374 -1.674 1.00 30.03 H new ATOM 0 HA VAL A 5 0.963 8.769 -2.712 1.00 22.00 H new ATOM 0 HB VAL A 5 2.021 5.922 -2.502 1.00 4.54 H new ATOM 0 HG11 VAL A 5 4.224 7.015 -2.585 1.00 14.12 H new ATOM 0 HG12 VAL A 5 3.264 7.352 -4.045 1.00 14.12 H new ATOM 0 HG13 VAL A 5 3.429 8.595 -2.783 1.00 14.12 H new ATOM 0 HG21 VAL A 5 3.105 6.646 -0.413 1.00 65.10 H new ATOM 0 HG22 VAL A 5 2.263 8.210 -0.522 1.00 65.10 H new ATOM 0 HG23 VAL A 5 1.331 6.712 -0.293 1.00 65.10 H new ATOM 70 N LEU A 6 -0.219 6.361 -4.539 1.00 5.25 N ATOM 71 CA LEU A 6 -0.491 5.925 -5.904 1.00 34.25 C ATOM 72 C LEU A 6 -1.634 6.729 -6.514 1.00 52.43 C ATOM 73 O LEU A 6 -1.702 6.906 -7.730 1.00 63.23 O ATOM 74 CB LEU A 6 -0.834 4.434 -5.925 1.00 2.15 C ATOM 75 CG LEU A 6 0.039 3.557 -6.823 1.00 40.42 C ATOM 76 CD1 LEU A 6 -0.011 2.108 -6.366 1.00 71.21 C ATOM 77 CD2 LEU A 6 -0.402 3.676 -8.275 1.00 1.41 C ATOM 0 H LEU A 6 -0.744 5.859 -3.823 1.00 5.25 H new ATOM 0 HA LEU A 6 0.406 6.094 -6.499 1.00 34.25 H new ATOM 0 HB2 LEU A 6 -0.770 4.053 -4.906 1.00 2.15 H new ATOM 0 HB3 LEU A 6 -1.871 4.325 -6.242 1.00 2.15 H new ATOM 0 HG LEU A 6 1.069 3.905 -6.747 1.00 40.42 H new ATOM 0 HD11 LEU A 6 0.616 1.499 -7.017 1.00 71.21 H new ATOM 0 HD12 LEU A 6 0.353 2.037 -5.341 1.00 71.21 H new ATOM 0 HD13 LEU A 6 -1.039 1.747 -6.412 1.00 71.21 H new ATOM 0 HD21 LEU A 6 0.230 3.045 -8.900 1.00 1.41 H new ATOM 0 HD22 LEU A 6 -1.440 3.355 -8.368 1.00 1.41 H new ATOM 0 HD23 LEU A 6 -0.313 4.713 -8.599 1.00 1.41 H new ATOM 89 N ALA A 7 -2.530 7.217 -5.662 1.00 25.13 N ATOM 90 CA ALA A 7 -3.667 8.007 -6.117 1.00 30.41 C ATOM 91 C ALA A 7 -3.274 9.465 -6.328 1.00 22.24 C ATOM 92 O ALA A 7 -3.744 10.117 -7.260 1.00 11.22 O ATOM 93 CB ALA A 7 -4.812 7.905 -5.120 1.00 53.44 C ATOM 0 H ALA A 7 -2.490 7.079 -4.652 1.00 25.13 H new ATOM 0 HA ALA A 7 -3.997 7.606 -7.075 1.00 30.41 H new ATOM 0 HB1 ALA A 7 -5.655 8.500 -5.472 1.00 53.44 H new ATOM 0 HB2 ALA A 7 -5.118 6.863 -5.023 1.00 53.44 H new ATOM 0 HB3 ALA A 7 -4.484 8.279 -4.150 1.00 53.44 H new ATOM 99 N LYS A 8 -2.409 9.971 -5.455 1.00 51.53 N ATOM 100 CA LYS A 8 -1.951 11.353 -5.545 1.00 74.12 C ATOM 101 C LYS A 8 -1.307 11.625 -6.901 1.00 3.35 C ATOM 102 O LYS A 8 -1.285 12.763 -7.372 1.00 21.45 O ATOM 103 CB LYS A 8 -0.954 11.656 -4.424 1.00 75.43 C ATOM 104 CG LYS A 8 0.414 11.035 -4.644 1.00 3.03 C ATOM 105 CD LYS A 8 1.384 11.417 -3.538 1.00 13.42 C ATOM 106 CE LYS A 8 2.372 12.476 -4.004 1.00 34.20 C ATOM 107 NZ LYS A 8 1.833 13.853 -3.828 1.00 2.01 N ATOM 0 H LYS A 8 -2.011 9.445 -4.677 1.00 51.53 H new ATOM 0 HA LYS A 8 -2.818 12.005 -5.437 1.00 74.12 H new ATOM 0 HB2 LYS A 8 -0.843 12.736 -4.330 1.00 75.43 H new ATOM 0 HB3 LYS A 8 -1.361 11.294 -3.480 1.00 75.43 H new ATOM 0 HG2 LYS A 8 0.319 9.950 -4.688 1.00 3.03 H new ATOM 0 HG3 LYS A 8 0.811 11.359 -5.606 1.00 3.03 H new ATOM 0 HD2 LYS A 8 0.828 11.790 -2.678 1.00 13.42 H new ATOM 0 HD3 LYS A 8 1.927 10.532 -3.207 1.00 13.42 H new ATOM 0 HE2 LYS A 8 3.302 12.376 -3.445 1.00 34.20 H new ATOM 0 HE3 LYS A 8 2.612 12.311 -5.054 1.00 34.20 H new ATOM 0 HZ1 LYS A 8 2.536 14.546 -4.157 1.00 2.01 H new ATOM 0 HZ2 LYS A 8 0.959 13.957 -4.382 1.00 2.01 H new ATOM 0 HZ3 LYS A 8 1.628 14.019 -2.822 1.00 2.01 H new ATOM 121 N VAL A 9 -0.784 10.574 -7.524 1.00 5.30 N ATOM 122 CA VAL A 9 -0.141 10.700 -8.827 1.00 3.04 C ATOM 123 C VAL A 9 -1.130 11.179 -9.883 1.00 45.34 C ATOM 124 O VAL A 9 -0.753 11.860 -10.837 1.00 11.43 O ATOM 125 CB VAL A 9 0.472 9.362 -9.282 1.00 11.14 C ATOM 126 CG1 VAL A 9 1.219 9.536 -10.595 1.00 1.00 C ATOM 127 CG2 VAL A 9 1.391 8.804 -8.206 1.00 0.14 C ATOM 0 H VAL A 9 -0.793 9.626 -7.148 1.00 5.30 H new ATOM 0 HA VAL A 9 0.655 11.437 -8.718 1.00 3.04 H new ATOM 0 HB VAL A 9 -0.336 8.648 -9.443 1.00 11.14 H new ATOM 0 HG11 VAL A 9 1.645 8.580 -10.901 1.00 1.00 H new ATOM 0 HG12 VAL A 9 0.529 9.888 -11.362 1.00 1.00 H new ATOM 0 HG13 VAL A 9 2.019 10.265 -10.465 1.00 1.00 H new ATOM 0 HG21 VAL A 9 1.815 7.859 -8.544 1.00 0.14 H new ATOM 0 HG22 VAL A 9 2.195 9.513 -8.011 1.00 0.14 H new ATOM 0 HG23 VAL A 9 0.822 8.640 -7.291 1.00 0.14 H new ATOM 137 N ALA A 10 -2.397 10.819 -9.707 1.00 25.10 N ATOM 138 CA ALA A 10 -3.441 11.214 -10.644 1.00 43.21 C ATOM 139 C ALA A 10 -3.852 12.666 -10.427 1.00 14.34 C ATOM 140 O ALA A 10 -4.440 13.293 -11.308 1.00 4.43 O ATOM 141 CB ALA A 10 -4.646 10.296 -10.509 1.00 72.21 C ATOM 0 H ALA A 10 -2.725 10.254 -8.924 1.00 25.10 H new ATOM 0 HA ALA A 10 -3.042 11.124 -11.654 1.00 43.21 H new ATOM 0 HB1 ALA A 10 -5.418 10.603 -11.215 1.00 72.21 H new ATOM 0 HB2 ALA A 10 -4.347 9.270 -10.722 1.00 72.21 H new ATOM 0 HB3 ALA A 10 -5.038 10.357 -9.494 1.00 72.21 H new ATOM 147 N ALA A 11 -3.541 13.195 -9.247 1.00 72.55 N ATOM 148 CA ALA A 11 -3.878 14.573 -8.915 1.00 40.22 C ATOM 149 C ALA A 11 -2.761 15.526 -9.329 1.00 34.03 C ATOM 150 O ALA A 11 -2.920 16.746 -9.271 1.00 64.15 O ATOM 151 CB ALA A 11 -4.161 14.703 -7.426 1.00 2.21 C ATOM 0 H ALA A 11 -3.056 12.689 -8.506 1.00 72.55 H new ATOM 0 HA ALA A 11 -4.776 14.845 -9.469 1.00 40.22 H new ATOM 0 HB1 ALA A 11 -4.411 15.738 -7.192 1.00 2.21 H new ATOM 0 HB2 ALA A 11 -4.997 14.058 -7.157 1.00 2.21 H new ATOM 0 HB3 ALA A 11 -3.277 14.407 -6.861 1.00 2.21 H new ATOM 157 N HIS A 12 -1.632 14.962 -9.745 1.00 20.24 N ATOM 158 CA HIS A 12 -0.488 15.762 -10.168 1.00 13.02 C ATOM 159 C HIS A 12 -0.688 16.287 -11.586 1.00 65.15 C ATOM 160 O HIS A 12 -1.374 15.638 -12.352 1.00 24.12 O ATOM 161 CB HIS A 12 0.795 14.935 -10.093 1.00 64.32 C ATOM 162 CG HIS A 12 1.747 15.399 -9.034 1.00 15.25 C ATOM 163 ND1 HIS A 12 2.938 16.032 -9.317 1.00 3.30 N ATOM 164 CD2 HIS A 12 1.675 15.321 -7.684 1.00 44.01 C ATOM 165 CE1 HIS A 12 3.560 16.322 -8.188 1.00 32.22 C ATOM 166 NE2 HIS A 12 2.814 15.901 -7.182 1.00 2.20 N ATOM 0 H HIS A 12 -1.485 13.954 -9.798 1.00 20.24 H new ATOM 0 HA HIS A 12 -0.401 16.614 -9.493 1.00 13.02 H new ATOM 0 HB2 HIS A 12 0.535 13.893 -9.905 1.00 64.32 H new ATOM 0 HB3 HIS A 12 1.296 14.969 -11.060 1.00 64.32 H new ATOM 0 HD2 HIS A 12 0.872 14.884 -7.109 1.00 44.01 H new ATOM 0 HE1 HIS A 12 4.515 16.818 -8.102 1.00 32.22 H new ATOM 0 HE2 HIS A 12 3.046 15.992 -6.193 1.00 2.20 H new HETATM 174 N I4G A 13 0.014 17.620 -11.925 1.00 34.10 N HETATM 175 CB I4G A 13 0.831 18.356 -10.950 1.00 22.40 C HETATM 176 CG I4G A 13 -0.003 19.416 -10.187 1.00 24.14 C HETATM 177 CD1 I4G A 13 0.394 19.479 -8.692 1.00 25.22 C HETATM 178 CD2 I4G A 13 0.195 20.801 -10.834 1.00 73.34 C HETATM 179 CA I4G A 13 -0.178 18.328 -13.203 1.00 75.01 C HETATM 180 C I4G A 13 -1.593 18.782 -13.470 1.00 42.12 C HETATM 181 O I4G A 13 -2.544 18.000 -13.470 1.00 1.41 O ATOM 193 N VAL A 14 -1.722 20.078 -13.735 1.00 11.43 N ATOM 194 CA VAL A 14 -3.018 20.669 -14.048 1.00 2.13 C ATOM 195 C VAL A 14 -2.981 21.397 -15.387 1.00 2.13 C ATOM 196 O VAL A 14 -3.947 22.051 -15.777 1.00 0.35 O ATOM 197 CB VAL A 14 -3.465 21.655 -12.952 1.00 44.10 C ATOM 198 CG1 VAL A 14 -2.636 22.930 -13.010 1.00 74.44 C ATOM 199 CG2 VAL A 14 -4.947 21.966 -13.088 1.00 54.33 C ATOM 0 H VAL A 14 -0.945 20.739 -13.739 1.00 11.43 H new ATOM 0 HA VAL A 14 -3.735 19.849 -14.103 1.00 2.13 H new ATOM 0 HB VAL A 14 -3.303 21.189 -11.980 1.00 44.10 H new ATOM 0 HG11 VAL A 14 -2.966 23.614 -12.229 1.00 74.44 H new ATOM 0 HG12 VAL A 14 -1.584 22.687 -12.859 1.00 74.44 H new ATOM 0 HG13 VAL A 14 -2.763 23.403 -13.984 1.00 74.44 H new ATOM 0 HG21 VAL A 14 -5.246 22.664 -12.306 1.00 54.33 H new ATOM 0 HG22 VAL A 14 -5.137 22.412 -14.064 1.00 54.33 H new ATOM 0 HG23 VAL A 14 -5.522 21.045 -12.992 1.00 54.33 H new ATOM 209 N GLY A 15 -1.857 21.278 -16.088 1.00 54.11 N ATOM 210 CA GLY A 15 -1.715 21.930 -17.377 1.00 20.11 C ATOM 211 C GLY A 15 -2.765 21.480 -18.373 1.00 53.41 C ATOM 212 O GLY A 15 -3.200 22.259 -19.221 1.00 0.42 O ATOM 0 H GLY A 15 -1.043 20.742 -15.786 1.00 54.11 H new ATOM 0 HA2 GLY A 15 -1.784 23.010 -17.244 1.00 20.11 H new ATOM 0 HA3 GLY A 15 -0.724 21.721 -17.779 1.00 20.11 H new ATOM 216 N ALA A 16 -3.173 20.220 -18.272 1.00 60.54 N ATOM 217 CA ALA A 16 -4.179 19.668 -19.172 1.00 21.35 C ATOM 218 C ALA A 16 -5.464 20.488 -19.128 1.00 5.12 C ATOM 219 O ALA A 16 -5.922 20.996 -20.152 1.00 4.24 O ATOM 220 CB ALA A 16 -4.465 18.216 -18.816 1.00 41.23 C ATOM 0 H ALA A 16 -2.823 19.562 -17.576 1.00 60.54 H new ATOM 0 HA ALA A 16 -3.786 19.712 -20.188 1.00 21.35 H new ATOM 0 HB1 ALA A 16 -5.218 17.816 -19.496 1.00 41.23 H new ATOM 0 HB2 ALA A 16 -3.549 17.632 -18.905 1.00 41.23 H new ATOM 0 HB3 ALA A 16 -4.834 18.158 -17.792 1.00 41.23 H new ATOM 226 N ILE A 17 -6.040 20.613 -17.937 1.00 72.42 N ATOM 227 CA ILE A 17 -7.272 21.372 -17.761 1.00 60.23 C ATOM 228 C ILE A 17 -7.087 22.825 -18.184 1.00 52.24 C ATOM 229 O ILE A 17 -7.934 23.394 -18.873 1.00 2.34 O ATOM 230 CB ILE A 17 -7.754 21.332 -16.299 1.00 61.11 C ATOM 231 CG1 ILE A 17 -7.864 19.885 -15.815 1.00 23.33 C ATOM 232 CG2 ILE A 17 -9.091 22.045 -16.162 1.00 60.24 C ATOM 233 CD1 ILE A 17 -8.319 19.761 -14.378 1.00 12.45 C ATOM 0 H ILE A 17 -5.673 20.199 -17.080 1.00 72.42 H new ATOM 0 HA ILE A 17 -8.025 20.904 -18.396 1.00 60.23 H new ATOM 0 HB ILE A 17 -7.023 21.849 -15.677 1.00 61.11 H new ATOM 0 HG12 ILE A 17 -8.563 19.348 -16.456 1.00 23.33 H new ATOM 0 HG13 ILE A 17 -6.894 19.399 -15.924 1.00 23.33 H new ATOM 0 HG21 ILE A 17 -9.418 22.008 -15.123 1.00 60.24 H new ATOM 0 HG22 ILE A 17 -8.982 23.084 -16.472 1.00 60.24 H new ATOM 0 HG23 ILE A 17 -9.832 21.554 -16.793 1.00 60.24 H new ATOM 0 HD11 ILE A 17 -8.374 18.708 -14.103 1.00 12.45 H new ATOM 0 HD12 ILE A 17 -7.608 20.269 -13.726 1.00 12.45 H new ATOM 0 HD13 ILE A 17 -9.303 20.217 -14.267 1.00 12.45 H new ATOM 245 N ALA A 18 -5.973 23.419 -17.769 1.00 53.53 N ATOM 246 CA ALA A 18 -5.675 24.805 -18.108 1.00 40.44 C ATOM 247 C ALA A 18 -5.647 25.007 -19.620 1.00 23.14 C ATOM 248 O ALA A 18 -5.942 26.094 -20.115 1.00 72.31 O ATOM 249 CB ALA A 18 -4.348 25.225 -17.493 1.00 54.40 C ATOM 0 H ALA A 18 -5.262 22.962 -17.198 1.00 53.53 H new ATOM 0 HA ALA A 18 -6.467 25.432 -17.699 1.00 40.44 H new ATOM 0 HB1 ALA A 18 -4.138 26.262 -17.754 1.00 54.40 H new ATOM 0 HB2 ALA A 18 -4.403 25.128 -16.409 1.00 54.40 H new ATOM 0 HB3 ALA A 18 -3.552 24.586 -17.875 1.00 54.40 H new ATOM 255 N GLU A 19 -5.289 23.953 -20.346 1.00 64.31 N ATOM 256 CA GLU A 19 -5.221 24.016 -21.801 1.00 44.23 C ATOM 257 C GLU A 19 -6.617 24.131 -22.407 1.00 3.23 C ATOM 258 O GLU A 19 -6.778 24.582 -23.541 1.00 74.13 O ATOM 259 CB GLU A 19 -4.513 22.778 -22.355 1.00 61.15 C ATOM 260 CG GLU A 19 -3.622 23.070 -23.551 1.00 41.11 C ATOM 261 CD GLU A 19 -2.340 22.261 -23.535 1.00 23.23 C ATOM 262 OE1 GLU A 19 -1.534 22.443 -22.598 1.00 50.55 O ATOM 263 OE2 GLU A 19 -2.142 21.444 -24.459 1.00 14.30 O ATOM 0 H GLU A 19 -5.042 23.046 -19.951 1.00 64.31 H new ATOM 0 HA GLU A 19 -4.651 24.904 -22.074 1.00 44.23 H new ATOM 0 HB2 GLU A 19 -3.911 22.330 -21.565 1.00 61.15 H new ATOM 0 HB3 GLU A 19 -5.262 22.040 -22.642 1.00 61.15 H new ATOM 0 HG2 GLU A 19 -4.170 22.857 -24.468 1.00 41.11 H new ATOM 0 HG3 GLU A 19 -3.377 24.132 -23.566 1.00 41.11 H new ATOM 270 N HIS A 20 -7.623 23.720 -21.642 1.00 22.44 N ATOM 271 CA HIS A 20 -9.006 23.776 -22.102 1.00 2.12 C ATOM 272 C HIS A 20 -9.679 25.066 -21.642 1.00 32.42 C ATOM 273 O HIS A 20 -10.597 25.565 -22.293 1.00 10.11 O ATOM 274 CB HIS A 20 -9.787 22.567 -21.586 1.00 2.11 C ATOM 275 CG HIS A 20 -9.490 21.301 -22.329 1.00 55.12 C ATOM 276 ND1 HIS A 20 -10.461 20.560 -22.970 1.00 43.13 N ATOM 277 CD2 HIS A 20 -8.323 20.646 -22.533 1.00 13.52 C ATOM 278 CE1 HIS A 20 -9.903 19.504 -23.535 1.00 34.44 C ATOM 279 NE2 HIS A 20 -8.607 19.533 -23.284 1.00 62.24 N ATOM 0 H HIS A 20 -7.507 23.345 -20.701 1.00 22.44 H new ATOM 0 HA HIS A 20 -9.002 23.757 -23.192 1.00 2.12 H new ATOM 0 HB2 HIS A 20 -9.559 22.421 -20.530 1.00 2.11 H new ATOM 0 HB3 HIS A 20 -10.854 22.778 -21.655 1.00 2.11 H new ATOM 0 HD2 HIS A 20 -7.350 20.944 -22.172 1.00 13.52 H new ATOM 0 HE1 HIS A 20 -10.419 18.746 -24.105 1.00 34.44 H new ATOM 0 HE2 HIS A 20 -7.927 18.840 -23.598 1.00 62.24 H new ATOM 287 N PHE A 21 -9.218 25.599 -20.516 1.00 4.42 N ATOM 288 CA PHE A 21 -9.776 26.830 -19.968 1.00 34.23 C ATOM 289 C PHE A 21 -9.055 28.052 -20.528 1.00 62.23 C ATOM 290 O PHE A 21 -9.476 29.171 -20.361 1.00 63.43 O ATOM 291 CB PHE A 21 -9.680 26.823 -18.441 1.00 34.33 C ATOM 292 CG PHE A 21 -10.952 26.399 -17.762 1.00 44.20 C ATOM 293 CD1 PHE A 21 -11.252 25.056 -17.601 1.00 11.23 C ATOM 294 CD2 PHE A 21 -11.846 27.344 -17.285 1.00 22.11 C ATOM 295 CE1 PHE A 21 -12.422 24.664 -16.977 1.00 65.03 C ATOM 296 CE2 PHE A 21 -13.017 26.958 -16.660 1.00 63.42 C ATOM 297 CZ PHE A 21 -13.304 25.616 -16.505 1.00 73.34 C ATOM 0 H PHE A 21 -8.459 25.198 -19.965 1.00 4.42 H new ATOM 0 HA PHE A 21 -10.825 26.884 -20.260 1.00 34.23 H new ATOM 0 HB2 PHE A 21 -8.875 26.153 -18.139 1.00 34.33 H new ATOM 0 HB3 PHE A 21 -9.409 27.821 -18.097 1.00 34.33 H new ATOM 0 HD1 PHE A 21 -10.565 24.307 -17.967 1.00 11.23 H new ATOM 0 HD2 PHE A 21 -11.625 28.395 -17.403 1.00 22.11 H new ATOM 0 HE1 PHE A 21 -12.646 23.614 -16.859 1.00 65.03 H new ATOM 0 HE2 PHE A 21 -13.706 27.704 -16.294 1.00 63.42 H new ATOM 0 HZ PHE A 21 -14.217 25.311 -16.015 1.00 73.34 H new HETATM 307 N NH2 A 22 -7.781 27.778 -21.305 1.00 4.00 N TER 310 NH2 A 22