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+ -176:sc= 0 (180deg=-0.0126) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -0.237 K(o=-0.24,f=-2) USER MOD Single : A 20 HIS : no HD1:sc= -0.194 X(o=-0.19,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.033 -0.421 -2.354 1.00 34.41 N ATOM 2 CA GLY A 1 4.256 -0.767 -1.655 1.00 25.12 C ATOM 3 C GLY A 1 5.091 0.450 -1.310 1.00 10.40 C ATOM 4 O GLY A 1 5.606 0.564 -0.197 1.00 3.40 O ATOM 0 H1 GLY A 1 2.466 -1.279 -2.507 1.00 34.41 H new ATOM 0 H2 GLY A 1 2.488 0.257 -1.785 1.00 34.41 H new ATOM 0 H3 GLY A 1 3.267 0.007 -3.272 1.00 34.41 H new ATOM 0 HA2 GLY A 1 4.008 -1.305 -0.740 1.00 25.12 H new ATOM 0 HA3 GLY A 1 4.845 -1.444 -2.273 1.00 25.12 H new ATOM 8 N LEU A 2 5.227 1.363 -2.266 1.00 72.41 N ATOM 9 CA LEU A 2 6.007 2.578 -2.059 1.00 34.11 C ATOM 10 C LEU A 2 5.419 3.416 -0.928 1.00 31.32 C ATOM 11 O LEU A 2 6.132 4.167 -0.262 1.00 63.50 O ATOM 12 CB LEU A 2 6.056 3.402 -3.347 1.00 35.22 C ATOM 13 CG LEU A 2 7.448 3.673 -3.918 1.00 31.13 C ATOM 14 CD1 LEU A 2 7.977 2.444 -4.642 1.00 15.35 C ATOM 15 CD2 LEU A 2 7.416 4.873 -4.853 1.00 25.10 C ATOM 0 H LEU A 2 4.807 1.285 -3.192 1.00 72.41 H new ATOM 0 HA LEU A 2 7.020 2.287 -1.782 1.00 34.11 H new ATOM 0 HB2 LEU A 2 5.468 2.887 -4.107 1.00 35.22 H new ATOM 0 HB3 LEU A 2 5.569 4.359 -3.161 1.00 35.22 H new ATOM 0 HG LEU A 2 8.121 3.900 -3.091 1.00 31.13 H new ATOM 0 HD11 LEU A 2 8.969 2.656 -5.042 1.00 15.35 H new ATOM 0 HD12 LEU A 2 8.038 1.609 -3.944 1.00 15.35 H new ATOM 0 HD13 LEU A 2 7.304 2.186 -5.460 1.00 15.35 H new ATOM 0 HD21 LEU A 2 8.415 5.051 -5.250 1.00 25.10 H new ATOM 0 HD22 LEU A 2 6.729 4.675 -5.675 1.00 25.10 H new ATOM 0 HD23 LEU A 2 7.081 5.753 -4.304 1.00 25.10 H new ATOM 27 N PHE A 3 4.114 3.281 -0.715 1.00 22.44 N ATOM 28 CA PHE A 3 3.430 4.024 0.337 1.00 4.11 C ATOM 29 C PHE A 3 4.109 3.806 1.686 1.00 33.05 C ATOM 30 O PHE A 3 4.498 4.760 2.359 1.00 33.54 O ATOM 31 CB PHE A 3 1.962 3.602 0.417 1.00 20.45 C ATOM 32 CG PHE A 3 1.013 4.757 0.557 1.00 55.02 C ATOM 33 CD1 PHE A 3 1.024 5.795 -0.361 1.00 63.00 C ATOM 34 CD2 PHE A 3 0.108 4.805 1.605 1.00 0.13 C ATOM 35 CE1 PHE A 3 0.152 6.860 -0.235 1.00 22.34 C ATOM 36 CE2 PHE A 3 -0.767 5.867 1.737 1.00 41.13 C ATOM 37 CZ PHE A 3 -0.745 6.895 0.815 1.00 53.22 C ATOM 0 H PHE A 3 3.509 2.664 -1.257 1.00 22.44 H new ATOM 0 HA PHE A 3 3.482 5.085 0.091 1.00 4.11 H new ATOM 0 HB2 PHE A 3 1.705 3.038 -0.480 1.00 20.45 H new ATOM 0 HB3 PHE A 3 1.831 2.930 1.265 1.00 20.45 H new ATOM 0 HD1 PHE A 3 1.722 5.772 -1.185 1.00 63.00 H new ATOM 0 HD2 PHE A 3 0.086 4.003 2.328 1.00 0.13 H new ATOM 0 HE1 PHE A 3 0.172 7.664 -0.956 1.00 22.34 H new ATOM 0 HE2 PHE A 3 -1.466 5.893 2.560 1.00 41.13 H new ATOM 0 HZ PHE A 3 -1.428 7.725 0.915 1.00 53.22 H new ATOM 47 N GLY A 4 4.246 2.542 2.076 1.00 62.03 N ATOM 48 CA GLY A 4 4.877 2.220 3.343 1.00 54.43 C ATOM 49 C GLY A 4 6.283 2.775 3.448 1.00 64.14 C ATOM 50 O GLY A 4 6.810 2.947 4.547 1.00 43.32 O ATOM 0 H GLY A 4 3.931 1.735 1.537 1.00 62.03 H new ATOM 0 HA2 GLY A 4 4.271 2.616 4.158 1.00 54.43 H new ATOM 0 HA3 GLY A 4 4.907 1.137 3.466 1.00 54.43 H new ATOM 54 N VAL A 5 6.895 3.054 2.301 1.00 70.12 N ATOM 55 CA VAL A 5 8.250 3.592 2.268 1.00 32.50 C ATOM 56 C VAL A 5 8.238 5.115 2.317 1.00 12.24 C ATOM 57 O VAL A 5 9.201 5.741 2.763 1.00 31.31 O ATOM 58 CB VAL A 5 9.004 3.136 1.005 1.00 61.32 C ATOM 59 CG1 VAL A 5 10.470 3.534 1.085 1.00 51.31 C ATOM 60 CG2 VAL A 5 8.861 1.634 0.812 1.00 23.55 C ATOM 0 H VAL A 5 6.474 2.916 1.382 1.00 70.12 H new ATOM 0 HA VAL A 5 8.765 3.207 3.148 1.00 32.50 H new ATOM 0 HB VAL A 5 8.564 3.634 0.141 1.00 61.32 H new ATOM 0 HG11 VAL A 5 10.986 3.203 0.184 1.00 51.31 H new ATOM 0 HG12 VAL A 5 10.549 4.618 1.171 1.00 51.31 H new ATOM 0 HG13 VAL A 5 10.927 3.066 1.957 1.00 51.31 H new ATOM 0 HG21 VAL A 5 9.400 1.329 -0.085 1.00 23.55 H new ATOM 0 HG22 VAL A 5 9.274 1.115 1.677 1.00 23.55 H new ATOM 0 HG23 VAL A 5 7.806 1.380 0.706 1.00 23.55 H new ATOM 70 N LEU A 6 7.141 5.708 1.857 1.00 25.24 N ATOM 71 CA LEU A 6 7.003 7.160 1.849 1.00 34.13 C ATOM 72 C LEU A 6 7.259 7.739 3.237 1.00 53.21 C ATOM 73 O LEU A 6 8.034 8.682 3.393 1.00 14.33 O ATOM 74 CB LEU A 6 5.605 7.556 1.369 1.00 63.31 C ATOM 75 CG LEU A 6 5.547 8.648 0.300 1.00 23.03 C ATOM 76 CD1 LEU A 6 4.119 8.849 -0.180 1.00 54.32 C ATOM 77 CD2 LEU A 6 6.120 9.951 0.838 1.00 13.33 C ATOM 0 H LEU A 6 6.335 5.206 1.485 1.00 25.24 H new ATOM 0 HA LEU A 6 7.746 7.567 1.163 1.00 34.13 H new ATOM 0 HB2 LEU A 6 5.111 6.666 0.978 1.00 63.31 H new ATOM 0 HB3 LEU A 6 5.027 7.888 2.231 1.00 63.31 H new ATOM 0 HG LEU A 6 6.152 8.332 -0.549 1.00 23.03 H new ATOM 0 HD11 LEU A 6 4.097 9.630 -0.940 1.00 54.32 H new ATOM 0 HD12 LEU A 6 3.744 7.918 -0.605 1.00 54.32 H new ATOM 0 HD13 LEU A 6 3.491 9.144 0.661 1.00 54.32 H new ATOM 0 HD21 LEU A 6 6.071 10.717 0.064 1.00 13.33 H new ATOM 0 HD22 LEU A 6 5.542 10.273 1.704 1.00 13.33 H new ATOM 0 HD23 LEU A 6 7.159 9.798 1.132 1.00 13.33 H new ATOM 89 N ALA A 7 6.604 7.167 4.242 1.00 71.54 N ATOM 90 CA ALA A 7 6.764 7.623 5.617 1.00 51.04 C ATOM 91 C ALA A 7 8.149 7.277 6.152 1.00 20.23 C ATOM 92 O ALA A 7 8.680 7.967 7.023 1.00 32.42 O ATOM 93 CB ALA A 7 5.686 7.016 6.503 1.00 43.31 C ATOM 0 H ALA A 7 5.957 6.386 4.129 1.00 71.54 H new ATOM 0 HA ALA A 7 6.660 8.708 5.629 1.00 51.04 H new ATOM 0 HB1 ALA A 7 5.818 7.365 7.527 1.00 43.31 H new ATOM 0 HB2 ALA A 7 4.704 7.318 6.140 1.00 43.31 H new ATOM 0 HB3 ALA A 7 5.763 5.929 6.477 1.00 43.31 H new ATOM 99 N LYS A 8 8.730 6.204 5.627 1.00 22.40 N ATOM 100 CA LYS A 8 10.054 5.765 6.051 1.00 4.14 C ATOM 101 C LYS A 8 11.086 6.869 5.842 1.00 61.11 C ATOM 102 O LYS A 8 12.064 6.967 6.583 1.00 63.11 O ATOM 103 CB LYS A 8 10.470 4.511 5.280 1.00 23.50 C ATOM 104 CG LYS A 8 10.738 3.310 6.171 1.00 72.43 C ATOM 105 CD LYS A 8 12.004 3.494 6.990 1.00 10.11 C ATOM 106 CE LYS A 8 12.859 2.236 6.986 1.00 12.11 C ATOM 107 NZ LYS A 8 13.266 1.838 8.362 1.00 20.21 N ATOM 0 H LYS A 8 8.304 5.622 4.906 1.00 22.40 H new ATOM 0 HA LYS A 8 10.008 5.531 7.115 1.00 4.14 H new ATOM 0 HB2 LYS A 8 9.686 4.256 4.567 1.00 23.50 H new ATOM 0 HB3 LYS A 8 11.367 4.731 4.702 1.00 23.50 H new ATOM 0 HG2 LYS A 8 9.891 3.155 6.839 1.00 72.43 H new ATOM 0 HG3 LYS A 8 10.828 2.414 5.557 1.00 72.43 H new ATOM 0 HD2 LYS A 8 12.580 4.328 6.589 1.00 10.11 H new ATOM 0 HD3 LYS A 8 11.741 3.753 8.016 1.00 10.11 H new ATOM 0 HE2 LYS A 8 12.304 1.421 6.521 1.00 12.11 H new ATOM 0 HE3 LYS A 8 13.748 2.403 6.378 1.00 12.11 H new ATOM 0 HZ1 LYS A 8 13.847 0.977 8.317 1.00 20.21 H new ATOM 0 HZ2 LYS A 8 13.817 2.605 8.797 1.00 20.21 H new ATOM 0 HZ3 LYS A 8 12.418 1.654 8.935 1.00 20.21 H new ATOM 121 N VAL A 9 10.861 7.699 4.829 1.00 54.05 N ATOM 122 CA VAL A 9 11.769 8.798 4.523 1.00 23.44 C ATOM 123 C VAL A 9 11.885 9.758 5.701 1.00 11.54 C ATOM 124 O VAL A 9 12.977 10.213 6.040 1.00 63.11 O ATOM 125 CB VAL A 9 11.306 9.580 3.280 1.00 2.33 C ATOM 126 CG1 VAL A 9 12.361 10.594 2.864 1.00 40.02 C ATOM 127 CG2 VAL A 9 10.991 8.627 2.138 1.00 70.32 C ATOM 0 H VAL A 9 10.057 7.631 4.205 1.00 54.05 H new ATOM 0 HA VAL A 9 12.745 8.356 4.321 1.00 23.44 H new ATOM 0 HB VAL A 9 10.395 10.122 3.532 1.00 2.33 H new ATOM 0 HG11 VAL A 9 12.017 11.137 1.984 1.00 40.02 H new ATOM 0 HG12 VAL A 9 12.532 11.296 3.680 1.00 40.02 H new ATOM 0 HG13 VAL A 9 13.291 10.076 2.630 1.00 40.02 H new ATOM 0 HG21 VAL A 9 10.665 9.197 1.268 1.00 70.32 H new ATOM 0 HG22 VAL A 9 11.884 8.056 1.884 1.00 70.32 H new ATOM 0 HG23 VAL A 9 10.198 7.944 2.442 1.00 70.32 H new ATOM 137 N ALA A 10 10.750 10.063 6.323 1.00 44.32 N ATOM 138 CA ALA A 10 10.724 10.968 7.465 1.00 4.31 C ATOM 139 C ALA A 10 11.315 10.305 8.705 1.00 44.15 C ATOM 140 O ALA A 10 11.808 10.982 9.607 1.00 64.44 O ATOM 141 CB ALA A 10 9.301 11.431 7.740 1.00 62.04 C ATOM 0 H ALA A 10 9.837 9.696 6.055 1.00 44.32 H new ATOM 0 HA ALA A 10 11.336 11.836 7.222 1.00 4.31 H new ATOM 0 HB1 ALA A 10 9.297 12.106 8.596 1.00 62.04 H new ATOM 0 HB2 ALA A 10 8.912 11.952 6.865 1.00 62.04 H new ATOM 0 HB3 ALA A 10 8.673 10.567 7.957 1.00 62.04 H new ATOM 147 N ALA A 11 11.262 8.978 8.742 1.00 33.32 N ATOM 148 CA ALA A 11 11.793 8.223 9.871 1.00 41.44 C ATOM 149 C ALA A 11 13.284 7.955 9.698 1.00 22.10 C ATOM 150 O ALA A 11 13.986 7.649 10.663 1.00 71.13 O ATOM 151 CB ALA A 11 11.035 6.915 10.035 1.00 74.45 C ATOM 0 H ALA A 11 10.857 8.403 8.003 1.00 33.32 H new ATOM 0 HA ALA A 11 11.660 8.822 10.772 1.00 41.44 H new ATOM 0 HB1 ALA A 11 11.442 6.362 10.881 1.00 74.45 H new ATOM 0 HB2 ALA A 11 9.980 7.125 10.213 1.00 74.45 H new ATOM 0 HB3 ALA A 11 11.138 6.319 9.129 1.00 74.45 H new ATOM 157 N HIS A 12 13.763 8.071 8.463 1.00 33.52 N ATOM 158 CA HIS A 12 15.172 7.840 8.165 1.00 73.14 C ATOM 159 C HIS A 12 15.727 8.947 7.274 1.00 55.23 C ATOM 160 O HIS A 12 16.175 8.643 6.186 1.00 43.34 O ATOM 161 CB HIS A 12 15.355 6.483 7.485 1.00 22.42 C ATOM 162 CG HIS A 12 16.751 5.947 7.584 1.00 54.34 C ATOM 163 ND1 HIS A 12 17.868 6.701 7.293 1.00 40.11 N ATOM 164 CD2 HIS A 12 17.207 4.725 7.945 1.00 55.12 C ATOM 165 CE1 HIS A 12 18.951 5.965 7.469 1.00 11.24 C ATOM 166 NE2 HIS A 12 18.577 4.762 7.865 1.00 31.14 N ATOM 0 H HIS A 12 13.196 8.323 7.653 1.00 33.52 H new ATOM 0 HA HIS A 12 15.723 7.844 9.106 1.00 73.14 H new ATOM 0 HB2 HIS A 12 14.667 5.766 7.932 1.00 22.42 H new ATOM 0 HB3 HIS A 12 15.083 6.573 6.433 1.00 22.42 H new ATOM 0 HD1 HIS A 12 17.860 7.675 6.989 1.00 40.11 H new ATOM 0 HD2 HIS A 12 16.605 3.878 8.241 1.00 55.12 H new ATOM 0 HE1 HIS A 12 19.969 6.292 7.315 1.00 11.24 H new HETATM 174 N I4G A 13 15.665 10.379 7.847 1.00 13.13 N HETATM 175 CB I4G A 13 16.158 11.551 7.110 1.00 62.33 C HETATM 176 CG I4G A 13 17.703 11.539 6.982 1.00 12.13 C HETATM 177 CD1 I4G A 13 18.353 10.638 8.060 1.00 74.30 C HETATM 178 CD2 I4G A 13 18.107 11.044 5.580 1.00 43.25 C HETATM 179 CA I4G A 13 15.227 10.677 9.223 1.00 75.54 C HETATM 180 C I4G A 13 16.147 10.168 10.305 1.00 12.13 C HETATM 181 O I4G A 13 16.998 9.304 10.091 1.00 13.50 O ATOM 193 N VAL A 14 15.944 10.701 11.506 1.00 43.51 N ATOM 194 CA VAL A 14 16.727 10.292 12.666 1.00 11.41 C ATOM 195 C VAL A 14 15.828 9.755 13.774 1.00 53.41 C ATOM 196 O VAL A 14 16.180 9.803 14.952 1.00 52.43 O ATOM 197 CB VAL A 14 17.563 11.462 13.220 1.00 73.32 C ATOM 198 CG1 VAL A 14 18.670 10.945 14.125 1.00 22.34 C ATOM 199 CG2 VAL A 14 18.137 12.291 12.082 1.00 42.34 C ATOM 0 H VAL A 14 15.244 11.417 11.701 1.00 43.51 H new ATOM 0 HA VAL A 14 17.399 9.501 12.332 1.00 11.41 H new ATOM 0 HB VAL A 14 16.911 12.103 13.813 1.00 73.32 H new ATOM 0 HG11 VAL A 14 19.250 11.785 14.507 1.00 22.34 H new ATOM 0 HG12 VAL A 14 18.232 10.397 14.959 1.00 22.34 H new ATOM 0 HG13 VAL A 14 19.323 10.281 13.558 1.00 22.34 H new ATOM 0 HG21 VAL A 14 18.725 13.113 12.491 1.00 42.34 H new ATOM 0 HG22 VAL A 14 18.775 11.663 11.460 1.00 42.34 H new ATOM 0 HG23 VAL A 14 17.323 12.692 11.478 1.00 42.34 H new ATOM 209 N GLY A 15 14.663 9.243 13.387 1.00 22.05 N ATOM 210 CA GLY A 15 13.731 8.703 14.360 1.00 52.40 C ATOM 211 C GLY A 15 14.315 7.543 15.141 1.00 12.23 C ATOM 212 O GLY A 15 14.576 7.661 16.338 1.00 34.11 O ATOM 0 H GLY A 15 14.348 9.193 12.418 1.00 22.05 H new ATOM 0 HA2 GLY A 15 13.436 9.491 15.053 1.00 52.40 H new ATOM 0 HA3 GLY A 15 12.827 8.374 13.848 1.00 52.40 H new ATOM 216 N ALA A 16 14.519 6.418 14.463 1.00 1.54 N ATOM 217 CA ALA A 16 15.076 5.232 15.102 1.00 50.33 C ATOM 218 C ALA A 16 16.505 5.481 15.571 1.00 44.22 C ATOM 219 O ALA A 16 16.864 5.149 16.701 1.00 64.32 O ATOM 220 CB ALA A 16 15.030 4.049 14.147 1.00 64.42 C ATOM 0 H ALA A 16 14.307 6.303 13.472 1.00 1.54 H new ATOM 0 HA ALA A 16 14.470 5.002 15.978 1.00 50.33 H new ATOM 0 HB1 ALA A 16 15.449 3.170 14.636 1.00 64.42 H new ATOM 0 HB2 ALA A 16 13.996 3.849 13.865 1.00 64.42 H new ATOM 0 HB3 ALA A 16 15.612 4.279 13.254 1.00 64.42 H new ATOM 226 N ILE A 17 17.317 6.067 14.696 1.00 34.24 N ATOM 227 CA ILE A 17 18.707 6.360 15.022 1.00 14.14 C ATOM 228 C ILE A 17 18.813 7.124 16.338 1.00 44.45 C ATOM 229 O ILE A 17 19.777 6.962 17.085 1.00 23.11 O ATOM 230 CB ILE A 17 19.385 7.180 13.909 1.00 62.52 C ATOM 231 CG1 ILE A 17 19.326 6.423 12.580 1.00 34.23 C ATOM 232 CG2 ILE A 17 20.827 7.490 14.283 1.00 14.44 C ATOM 233 CD1 ILE A 17 19.770 7.249 11.394 1.00 43.12 C ATOM 0 H ILE A 17 17.036 6.348 13.757 1.00 34.24 H new ATOM 0 HA ILE A 17 19.218 5.402 15.118 1.00 14.14 H new ATOM 0 HB ILE A 17 18.849 8.122 13.794 1.00 62.52 H new ATOM 0 HG12 ILE A 17 19.954 5.535 12.649 1.00 34.23 H new ATOM 0 HG13 ILE A 17 18.305 6.080 12.412 1.00 34.23 H new ATOM 0 HG21 ILE A 17 21.293 8.070 13.486 1.00 14.44 H new ATOM 0 HG22 ILE A 17 20.847 8.064 15.209 1.00 14.44 H new ATOM 0 HG23 ILE A 17 21.375 6.558 14.422 1.00 14.44 H new ATOM 0 HD11 ILE A 17 19.702 6.649 10.487 1.00 43.12 H new ATOM 0 HD12 ILE A 17 19.127 8.124 11.299 1.00 43.12 H new ATOM 0 HD13 ILE A 17 20.801 7.570 11.540 1.00 43.12 H new ATOM 245 N ALA A 18 17.815 7.957 16.614 1.00 5.32 N ATOM 246 CA ALA A 18 17.795 8.744 17.841 1.00 10.11 C ATOM 247 C ALA A 18 17.693 7.845 19.068 1.00 34.33 C ATOM 248 O ALA A 18 18.522 7.920 19.974 1.00 32.24 O ATOM 249 CB ALA A 18 16.641 9.735 17.813 1.00 1.42 C ATOM 0 H ALA A 18 17.010 8.104 16.005 1.00 5.32 H new ATOM 0 HA ALA A 18 18.733 9.296 17.905 1.00 10.11 H new ATOM 0 HB1 ALA A 18 16.638 10.316 18.735 1.00 1.42 H new ATOM 0 HB2 ALA A 18 16.758 10.406 16.962 1.00 1.42 H new ATOM 0 HB3 ALA A 18 15.699 9.194 17.722 1.00 1.42 H new ATOM 255 N GLU A 19 16.670 6.996 19.091 1.00 70.44 N ATOM 256 CA GLU A 19 16.460 6.083 20.208 1.00 13.24 C ATOM 257 C GLU A 19 17.670 5.175 20.405 1.00 44.41 C ATOM 258 O GLU A 19 17.888 4.638 21.491 1.00 34.33 O ATOM 259 CB GLU A 19 15.206 5.237 19.976 1.00 22.01 C ATOM 260 CG GLU A 19 14.288 5.165 21.184 1.00 12.04 C ATOM 261 CD GLU A 19 13.941 3.740 21.569 1.00 14.02 C ATOM 262 OE1 GLU A 19 13.322 3.036 20.744 1.00 64.21 O ATOM 263 OE2 GLU A 19 14.288 3.329 22.696 1.00 13.34 O ATOM 0 H GLU A 19 15.974 6.922 18.349 1.00 70.44 H new ATOM 0 HA GLU A 19 16.325 6.680 21.110 1.00 13.24 H new ATOM 0 HB2 GLU A 19 14.651 5.649 19.133 1.00 22.01 H new ATOM 0 HB3 GLU A 19 15.506 4.227 19.698 1.00 22.01 H new ATOM 0 HG2 GLU A 19 14.767 5.659 22.029 1.00 12.04 H new ATOM 0 HG3 GLU A 19 13.370 5.714 20.972 1.00 12.04 H new ATOM 270 N HIS A 20 18.456 5.009 19.346 1.00 72.35 N ATOM 271 CA HIS A 20 19.645 4.166 19.401 1.00 61.04 C ATOM 272 C HIS A 20 20.687 4.758 20.345 1.00 61.12 C ATOM 273 O HIS A 20 21.484 4.032 20.940 1.00 13.12 O ATOM 274 CB HIS A 20 20.243 3.999 18.003 1.00 34.22 C ATOM 275 CG HIS A 20 20.112 2.610 17.458 1.00 25.23 C ATOM 276 ND1 HIS A 20 20.317 1.480 18.222 1.00 73.24 N ATOM 277 CD2 HIS A 20 19.795 2.172 16.218 1.00 71.34 C ATOM 278 CE1 HIS A 20 20.132 0.407 17.474 1.00 61.44 C ATOM 279 NE2 HIS A 20 19.814 0.799 16.253 1.00 0.02 N ATOM 0 H HIS A 20 18.291 5.447 18.440 1.00 72.35 H new ATOM 0 HA HIS A 20 19.350 3.188 19.781 1.00 61.04 H new ATOM 0 HB2 HIS A 20 19.754 4.695 17.322 1.00 34.22 H new ATOM 0 HB3 HIS A 20 21.298 4.271 18.033 1.00 34.22 H new ATOM 0 HD2 HIS A 20 19.569 2.788 15.360 1.00 71.34 H new ATOM 0 HE1 HIS A 20 20.225 -0.617 17.804 1.00 61.44 H new ATOM 0 HE2 HIS A 20 19.615 0.183 15.465 1.00 0.02 H new ATOM 287 N PHE A 21 20.676 6.080 20.476 1.00 1.24 N ATOM 288 CA PHE A 21 21.621 6.770 21.347 1.00 63.22 C ATOM 289 C PHE A 21 20.938 7.238 22.628 1.00 4.34 C ATOM 290 O PHE A 21 21.567 7.499 23.625 1.00 23.11 O ATOM 291 CB PHE A 21 22.239 7.965 20.619 1.00 43.24 C ATOM 292 CG PHE A 21 23.367 7.590 19.700 1.00 21.03 C ATOM 293 CD1 PHE A 21 23.112 6.997 18.474 1.00 11.33 C ATOM 294 CD2 PHE A 21 24.683 7.830 20.064 1.00 74.54 C ATOM 295 CE1 PHE A 21 24.147 6.651 17.627 1.00 45.13 C ATOM 296 CE2 PHE A 21 25.722 7.486 19.220 1.00 21.11 C ATOM 297 CZ PHE A 21 25.454 6.895 18.001 1.00 64.12 C ATOM 0 H PHE A 21 20.023 6.695 19.990 1.00 1.24 H new ATOM 0 HA PHE A 21 22.411 6.068 21.613 1.00 63.22 H new ATOM 0 HB2 PHE A 21 21.464 8.469 20.042 1.00 43.24 H new ATOM 0 HB3 PHE A 21 22.604 8.680 21.356 1.00 43.24 H new ATOM 0 HD1 PHE A 21 22.092 6.803 18.177 1.00 11.33 H new ATOM 0 HD2 PHE A 21 24.899 8.290 21.017 1.00 74.54 H new ATOM 0 HE1 PHE A 21 23.934 6.190 16.674 1.00 45.13 H new ATOM 0 HE2 PHE A 21 26.743 7.679 19.514 1.00 21.11 H new ATOM 0 HZ PHE A 21 26.265 6.624 17.341 1.00 64.12 H new HETATM 307 N NH2 A 22 19.427 7.357 22.576 1.00 52.45 N TER 310 NH2 A 22