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+ 170:sc=-0.000845 (180deg=-0.169) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0596 X(o=-0.06,f=-0.0018) USER MOD Single : A 20 HIS : no HD1:sc= -0.0712 X(o=-0.071,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.285 5.057 -3.267 1.00 70.22 N ATOM 2 CA GLY A 1 1.612 5.384 -1.892 1.00 24.23 C ATOM 3 C GLY A 1 3.105 5.521 -1.668 1.00 3.10 C ATOM 4 O GLY A 1 3.603 5.261 -0.572 1.00 11.44 O ATOM 0 H1 GLY A 1 0.277 4.809 -3.335 1.00 70.22 H new ATOM 0 H2 GLY A 1 1.481 5.878 -3.875 1.00 70.22 H new ATOM 0 H3 GLY A 1 1.862 4.250 -3.579 1.00 70.22 H new ATOM 0 HA2 GLY A 1 1.119 6.316 -1.617 1.00 24.23 H new ATOM 0 HA3 GLY A 1 1.219 4.609 -1.234 1.00 24.23 H new ATOM 8 N LEU A 2 3.823 5.929 -2.709 1.00 73.20 N ATOM 9 CA LEU A 2 5.269 6.099 -2.622 1.00 60.31 C ATOM 10 C LEU A 2 5.641 7.006 -1.454 1.00 25.44 C ATOM 11 O LEU A 2 6.640 6.777 -0.770 1.00 73.21 O ATOM 12 CB LEU A 2 5.813 6.681 -3.928 1.00 24.42 C ATOM 13 CG LEU A 2 6.451 5.681 -4.894 1.00 1.34 C ATOM 14 CD1 LEU A 2 6.382 6.201 -6.321 1.00 63.44 C ATOM 15 CD2 LEU A 2 7.893 5.400 -4.495 1.00 54.23 C ATOM 0 H LEU A 2 3.427 6.148 -3.623 1.00 73.20 H new ATOM 0 HA LEU A 2 5.716 5.119 -2.454 1.00 60.31 H new ATOM 0 HB2 LEU A 2 4.997 7.186 -4.445 1.00 24.42 H new ATOM 0 HB3 LEU A 2 6.554 7.442 -3.683 1.00 24.42 H new ATOM 0 HG LEU A 2 5.892 4.746 -4.842 1.00 1.34 H new ATOM 0 HD11 LEU A 2 6.840 5.477 -6.995 1.00 63.44 H new ATOM 0 HD12 LEU A 2 5.340 6.351 -6.604 1.00 63.44 H new ATOM 0 HD13 LEU A 2 6.916 7.149 -6.389 1.00 63.44 H new ATOM 0 HD21 LEU A 2 8.331 4.687 -5.193 1.00 54.23 H new ATOM 0 HD22 LEU A 2 8.464 6.328 -4.518 1.00 54.23 H new ATOM 0 HD23 LEU A 2 7.917 4.984 -3.488 1.00 54.23 H new ATOM 27 N PHE A 3 4.831 8.035 -1.228 1.00 64.35 N ATOM 28 CA PHE A 3 5.075 8.976 -0.141 1.00 71.25 C ATOM 29 C PHE A 3 5.156 8.250 1.198 1.00 11.13 C ATOM 30 O PHE A 3 6.009 8.554 2.031 1.00 11.40 O ATOM 31 CB PHE A 3 3.969 10.032 -0.096 1.00 0.40 C ATOM 32 CG PHE A 3 4.488 11.440 -0.020 1.00 74.02 C ATOM 33 CD1 PHE A 3 4.791 12.144 -1.174 1.00 64.55 C ATOM 34 CD2 PHE A 3 4.672 12.059 1.206 1.00 53.45 C ATOM 35 CE1 PHE A 3 5.268 13.439 -1.108 1.00 44.13 C ATOM 36 CE2 PHE A 3 5.148 13.355 1.278 1.00 71.21 C ATOM 37 CZ PHE A 3 5.448 14.045 0.120 1.00 51.13 C ATOM 0 H PHE A 3 4.000 8.238 -1.783 1.00 64.35 H new ATOM 0 HA PHE A 3 6.030 9.468 -0.326 1.00 71.25 H new ATOM 0 HB2 PHE A 3 3.344 9.931 -0.984 1.00 0.40 H new ATOM 0 HB3 PHE A 3 3.330 9.841 0.767 1.00 0.40 H new ATOM 0 HD1 PHE A 3 4.653 11.675 -2.137 1.00 64.55 H new ATOM 0 HD2 PHE A 3 4.441 11.523 2.115 1.00 53.45 H new ATOM 0 HE1 PHE A 3 5.500 13.977 -2.015 1.00 44.13 H new ATOM 0 HE2 PHE A 3 5.285 13.828 2.239 1.00 71.21 H new ATOM 0 HZ PHE A 3 5.823 15.056 0.174 1.00 51.13 H new ATOM 47 N GLY A 4 4.260 7.288 1.399 1.00 41.11 N ATOM 48 CA GLY A 4 4.246 6.534 2.639 1.00 43.22 C ATOM 49 C GLY A 4 5.459 5.636 2.785 1.00 53.21 C ATOM 50 O GLY A 4 5.903 5.357 3.899 1.00 42.25 O ATOM 0 H GLY A 4 3.544 7.018 0.725 1.00 41.11 H new ATOM 0 HA2 GLY A 4 4.206 7.225 3.481 1.00 43.22 H new ATOM 0 HA3 GLY A 4 3.341 5.927 2.682 1.00 43.22 H new ATOM 54 N VAL A 5 5.995 5.180 1.657 1.00 11.32 N ATOM 55 CA VAL A 5 7.163 4.308 1.664 1.00 20.22 C ATOM 56 C VAL A 5 8.398 5.046 2.168 1.00 13.52 C ATOM 57 O VAL A 5 9.186 4.504 2.943 1.00 24.32 O ATOM 58 CB VAL A 5 7.452 3.746 0.260 1.00 62.33 C ATOM 59 CG1 VAL A 5 8.542 2.686 0.322 1.00 12.32 C ATOM 60 CG2 VAL A 5 6.183 3.181 -0.359 1.00 74.43 C ATOM 0 H VAL A 5 5.639 5.400 0.727 1.00 11.32 H new ATOM 0 HA VAL A 5 6.937 3.482 2.339 1.00 20.22 H new ATOM 0 HB VAL A 5 7.806 4.560 -0.372 1.00 62.33 H new ATOM 0 HG11 VAL A 5 8.732 2.301 -0.680 1.00 12.32 H new ATOM 0 HG12 VAL A 5 9.456 3.127 0.721 1.00 12.32 H new ATOM 0 HG13 VAL A 5 8.220 1.870 0.969 1.00 12.32 H new ATOM 0 HG21 VAL A 5 6.406 2.788 -1.351 1.00 74.43 H new ATOM 0 HG22 VAL A 5 5.797 2.379 0.270 1.00 74.43 H new ATOM 0 HG23 VAL A 5 5.436 3.970 -0.441 1.00 74.43 H new ATOM 70 N LEU A 6 8.560 6.288 1.724 1.00 72.11 N ATOM 71 CA LEU A 6 9.699 7.103 2.130 1.00 3.22 C ATOM 72 C LEU A 6 9.795 7.187 3.650 1.00 33.32 C ATOM 73 O LEU A 6 10.812 6.822 4.239 1.00 11.11 O ATOM 74 CB LEU A 6 9.583 8.508 1.537 1.00 2.51 C ATOM 75 CG LEU A 6 10.820 9.033 0.807 1.00 70.13 C ATOM 76 CD1 LEU A 6 10.574 10.439 0.283 1.00 2.40 C ATOM 77 CD2 LEU A 6 12.033 9.008 1.726 1.00 54.33 C ATOM 0 H LEU A 6 7.917 6.752 1.083 1.00 72.11 H new ATOM 0 HA LEU A 6 10.605 6.629 1.753 1.00 3.22 H new ATOM 0 HB2 LEU A 6 8.744 8.519 0.842 1.00 2.51 H new ATOM 0 HB3 LEU A 6 9.339 9.201 2.342 1.00 2.51 H new ATOM 0 HG LEU A 6 11.020 8.381 -0.043 1.00 70.13 H new ATOM 0 HD11 LEU A 6 11.465 10.796 -0.233 1.00 2.40 H new ATOM 0 HD12 LEU A 6 9.733 10.427 -0.410 1.00 2.40 H new ATOM 0 HD13 LEU A 6 10.347 11.104 1.117 1.00 2.40 H new ATOM 0 HD21 LEU A 6 12.904 9.385 1.190 1.00 54.33 H new ATOM 0 HD22 LEU A 6 11.843 9.636 2.596 1.00 54.33 H new ATOM 0 HD23 LEU A 6 12.222 7.985 2.051 1.00 54.33 H new ATOM 89 N ALA A 7 8.727 7.667 4.279 1.00 3.25 N ATOM 90 CA ALA A 7 8.689 7.794 5.731 1.00 1.30 C ATOM 91 C ALA A 7 8.770 6.428 6.404 1.00 12.30 C ATOM 92 O ALA A 7 9.237 6.309 7.537 1.00 41.11 O ATOM 93 CB ALA A 7 7.426 8.524 6.164 1.00 43.31 C ATOM 0 H ALA A 7 7.877 7.974 3.806 1.00 3.25 H new ATOM 0 HA ALA A 7 9.557 8.375 6.043 1.00 1.30 H new ATOM 0 HB1 ALA A 7 7.411 8.612 7.250 1.00 43.31 H new ATOM 0 HB2 ALA A 7 7.410 9.519 5.719 1.00 43.31 H new ATOM 0 HB3 ALA A 7 6.551 7.965 5.833 1.00 43.31 H new ATOM 99 N LYS A 8 8.311 5.399 5.700 1.00 12.11 N ATOM 100 CA LYS A 8 8.331 4.040 6.228 1.00 1.34 C ATOM 101 C LYS A 8 9.752 3.618 6.591 1.00 55.55 C ATOM 102 O LYS A 8 9.977 2.976 7.616 1.00 34.21 O ATOM 103 CB LYS A 8 7.743 3.065 5.206 1.00 31.14 C ATOM 104 CG LYS A 8 6.521 2.317 5.712 1.00 1.51 C ATOM 105 CD LYS A 8 6.889 1.311 6.789 1.00 24.20 C ATOM 106 CE LYS A 8 6.841 -0.114 6.260 1.00 65.33 C ATOM 107 NZ LYS A 8 5.526 -0.760 6.525 1.00 62.44 N ATOM 0 H LYS A 8 7.920 5.480 4.761 1.00 12.11 H new ATOM 0 HA LYS A 8 7.723 4.019 7.132 1.00 1.34 H new ATOM 0 HB2 LYS A 8 7.474 3.615 4.304 1.00 31.14 H new ATOM 0 HB3 LYS A 8 8.509 2.343 4.923 1.00 31.14 H new ATOM 0 HG2 LYS A 8 5.797 3.028 6.109 1.00 1.51 H new ATOM 0 HG3 LYS A 8 6.039 1.802 4.881 1.00 1.51 H new ATOM 0 HD2 LYS A 8 7.889 1.527 7.164 1.00 24.20 H new ATOM 0 HD3 LYS A 8 6.204 1.411 7.631 1.00 24.20 H new ATOM 0 HE2 LYS A 8 7.034 -0.110 5.187 1.00 65.33 H new ATOM 0 HE3 LYS A 8 7.634 -0.701 6.724 1.00 65.33 H new ATOM 0 HZ1 LYS A 8 5.534 -1.730 6.149 1.00 62.44 H new ATOM 0 HZ2 LYS A 8 5.353 -0.787 7.550 1.00 62.44 H new ATOM 0 HZ3 LYS A 8 4.772 -0.215 6.061 1.00 62.44 H new ATOM 121 N VAL A 9 10.707 3.985 5.743 1.00 43.43 N ATOM 122 CA VAL A 9 12.106 3.647 5.975 1.00 44.20 C ATOM 123 C VAL A 9 12.624 4.297 7.253 1.00 1.40 C ATOM 124 O VAL A 9 13.319 3.664 8.046 1.00 23.43 O ATOM 125 CB VAL A 9 12.993 4.085 4.794 1.00 61.30 C ATOM 126 CG1 VAL A 9 14.409 3.555 4.964 1.00 11.11 C ATOM 127 CG2 VAL A 9 12.394 3.616 3.476 1.00 25.35 C ATOM 0 H VAL A 9 10.537 4.516 4.889 1.00 43.43 H new ATOM 0 HA VAL A 9 12.157 2.563 6.076 1.00 44.20 H new ATOM 0 HB VAL A 9 13.038 5.174 4.780 1.00 61.30 H new ATOM 0 HG11 VAL A 9 15.021 3.874 4.120 1.00 11.11 H new ATOM 0 HG12 VAL A 9 14.835 3.944 5.889 1.00 11.11 H new ATOM 0 HG13 VAL A 9 14.387 2.466 5.005 1.00 11.11 H new ATOM 0 HG21 VAL A 9 13.033 3.934 2.652 1.00 25.35 H new ATOM 0 HG22 VAL A 9 12.318 2.529 3.477 1.00 25.35 H new ATOM 0 HG23 VAL A 9 11.401 4.049 3.353 1.00 25.35 H new ATOM 137 N ALA A 10 12.280 5.566 7.446 1.00 13.42 N ATOM 138 CA ALA A 10 12.707 6.302 8.630 1.00 44.35 C ATOM 139 C ALA A 10 12.106 5.703 9.896 1.00 33.10 C ATOM 140 O ALA A 10 12.774 5.604 10.925 1.00 75.31 O ATOM 141 CB ALA A 10 12.326 7.770 8.505 1.00 73.21 C ATOM 0 H ALA A 10 11.707 6.106 6.798 1.00 13.42 H new ATOM 0 HA ALA A 10 13.792 6.225 8.703 1.00 44.35 H new ATOM 0 HB1 ALA A 10 12.651 8.307 9.396 1.00 73.21 H new ATOM 0 HB2 ALA A 10 12.809 8.198 7.627 1.00 73.21 H new ATOM 0 HB3 ALA A 10 11.244 7.858 8.403 1.00 73.21 H new ATOM 147 N ALA A 11 10.840 5.305 9.814 1.00 43.44 N ATOM 148 CA ALA A 11 10.149 4.715 10.953 1.00 23.30 C ATOM 149 C ALA A 11 10.471 3.230 11.080 1.00 21.45 C ATOM 150 O ALA A 11 10.003 2.559 12.001 1.00 12.33 O ATOM 151 CB ALA A 11 8.647 4.922 10.825 1.00 5.21 C ATOM 0 H ALA A 11 10.273 5.381 8.970 1.00 43.44 H new ATOM 0 HA ALA A 11 10.497 5.215 11.857 1.00 23.30 H new ATOM 0 HB1 ALA A 11 8.144 4.476 11.683 1.00 5.21 H new ATOM 0 HB2 ALA A 11 8.428 5.989 10.791 1.00 5.21 H new ATOM 0 HB3 ALA A 11 8.291 4.449 9.910 1.00 5.21 H new ATOM 157 N HIS A 12 11.273 2.720 10.150 1.00 13.42 N ATOM 158 CA HIS A 12 11.657 1.313 10.159 1.00 51.41 C ATOM 159 C HIS A 12 13.092 1.139 9.671 1.00 1.14 C ATOM 160 O HIS A 12 13.278 0.575 8.611 1.00 72.21 O ATOM 161 CB HIS A 12 10.706 0.498 9.283 1.00 73.33 C ATOM 162 CG HIS A 12 10.683 -0.961 9.620 1.00 30.34 C ATOM 163 ND1 HIS A 12 9.894 -1.876 8.954 1.00 4.35 N ATOM 164 CD2 HIS A 12 11.359 -1.663 10.559 1.00 25.33 C ATOM 165 CE1 HIS A 12 10.086 -3.077 9.470 1.00 15.33 C ATOM 166 NE2 HIS A 12 10.970 -2.975 10.446 1.00 64.34 N ATOM 0 H HIS A 12 11.669 3.260 9.381 1.00 13.42 H new ATOM 0 HA HIS A 12 11.594 0.951 11.185 1.00 51.41 H new ATOM 0 HB2 HIS A 12 9.698 0.901 9.382 1.00 73.33 H new ATOM 0 HB3 HIS A 12 10.995 0.617 8.239 1.00 73.33 H new ATOM 0 HD2 HIS A 12 12.072 -1.265 11.266 1.00 25.33 H new ATOM 0 HE1 HIS A 12 9.602 -3.987 9.148 1.00 15.33 H new ATOM 0 HE2 HIS A 12 11.309 -3.746 11.022 1.00 64.34 H new HETATM 174 N I4G A 13 14.197 1.707 10.588 1.00 40.44 N HETATM 175 CB I4G A 13 15.626 1.618 10.255 1.00 0.14 C HETATM 176 CG I4G A 13 16.200 0.212 10.565 1.00 11.11 C HETATM 177 CD1 I4G A 13 15.911 -0.207 12.027 1.00 61.31 C HETATM 178 CD2 I4G A 13 15.593 -0.824 9.599 1.00 70.14 C HETATM 179 CA I4G A 13 13.925 2.270 11.922 1.00 21.23 C HETATM 180 C I4G A 13 14.487 3.651 12.155 1.00 50.00 C HETATM 181 O I4G A 13 15.004 4.310 11.252 1.00 21.54 O ATOM 193 N VAL A 14 14.407 4.082 13.410 1.00 61.11 N ATOM 194 CA VAL A 14 14.935 5.382 13.807 1.00 23.41 C ATOM 195 C VAL A 14 16.272 5.235 14.525 1.00 0.34 C ATOM 196 O VAL A 14 16.656 6.088 15.324 1.00 1.42 O ATOM 197 CB VAL A 14 13.951 6.131 14.725 1.00 61.21 C ATOM 198 CG1 VAL A 14 14.297 7.611 14.784 1.00 74.15 C ATOM 199 CG2 VAL A 14 12.520 5.927 14.250 1.00 3.20 C ATOM 0 H VAL A 14 13.982 3.550 14.169 1.00 61.11 H new ATOM 0 HA VAL A 14 15.078 5.959 12.893 1.00 23.41 H new ATOM 0 HB VAL A 14 14.037 5.723 15.732 1.00 61.21 H new ATOM 0 HG11 VAL A 14 13.591 8.124 15.437 1.00 74.15 H new ATOM 0 HG12 VAL A 14 15.307 7.733 15.174 1.00 74.15 H new ATOM 0 HG13 VAL A 14 14.241 8.038 13.783 1.00 74.15 H new ATOM 0 HG21 VAL A 14 11.838 6.463 14.910 1.00 3.20 H new ATOM 0 HG22 VAL A 14 12.416 6.308 13.234 1.00 3.20 H new ATOM 0 HG23 VAL A 14 12.280 4.864 14.266 1.00 3.20 H new ATOM 209 N GLY A 15 16.978 4.147 14.235 1.00 60.42 N ATOM 210 CA GLY A 15 18.265 3.908 14.861 1.00 1.02 C ATOM 211 C GLY A 15 19.251 5.031 14.606 1.00 20.23 C ATOM 212 O GLY A 15 19.906 5.512 15.530 1.00 4.00 O ATOM 0 H GLY A 15 16.681 3.426 13.577 1.00 60.42 H new ATOM 0 HA2 GLY A 15 18.126 3.787 15.935 1.00 1.02 H new ATOM 0 HA3 GLY A 15 18.680 2.972 14.486 1.00 1.02 H new ATOM 216 N ALA A 16 19.358 5.448 13.349 1.00 11.21 N ATOM 217 CA ALA A 16 20.271 6.521 12.975 1.00 13.45 C ATOM 218 C ALA A 16 20.063 7.750 13.855 1.00 25.42 C ATOM 219 O ALA A 16 20.904 8.071 14.696 1.00 34.03 O ATOM 220 CB ALA A 16 20.088 6.883 11.509 1.00 52.30 C ATOM 0 H ALA A 16 18.824 5.059 12.572 1.00 11.21 H new ATOM 0 HA ALA A 16 21.291 6.166 13.126 1.00 13.45 H new ATOM 0 HB1 ALA A 16 20.776 7.686 11.244 1.00 52.30 H new ATOM 0 HB2 ALA A 16 20.293 6.010 10.890 1.00 52.30 H new ATOM 0 HB3 ALA A 16 19.063 7.214 11.341 1.00 52.30 H new ATOM 226 N ILE A 17 18.941 8.432 13.655 1.00 2.33 N ATOM 227 CA ILE A 17 18.625 9.625 14.431 1.00 34.12 C ATOM 228 C ILE A 17 18.741 9.354 15.927 1.00 5.34 C ATOM 229 O ILE A 17 19.124 10.233 16.699 1.00 12.13 O ATOM 230 CB ILE A 17 17.205 10.137 14.123 1.00 61.32 C ATOM 231 CG1 ILE A 17 17.065 10.450 12.632 1.00 60.33 C ATOM 232 CG2 ILE A 17 16.893 11.368 14.960 1.00 53.23 C ATOM 233 CD1 ILE A 17 15.639 10.713 12.201 1.00 61.11 C ATOM 0 H ILE A 17 18.236 8.179 12.963 1.00 2.33 H new ATOM 0 HA ILE A 17 19.348 10.388 14.145 1.00 34.12 H new ATOM 0 HB ILE A 17 16.489 9.356 14.380 1.00 61.32 H new ATOM 0 HG12 ILE A 17 17.675 11.321 12.393 1.00 60.33 H new ATOM 0 HG13 ILE A 17 17.462 9.615 12.055 1.00 60.33 H new ATOM 0 HG21 ILE A 17 15.886 11.718 14.731 1.00 53.23 H new ATOM 0 HG22 ILE A 17 16.957 11.114 16.018 1.00 53.23 H new ATOM 0 HG23 ILE A 17 17.612 12.155 14.731 1.00 53.23 H new ATOM 0 HD11 ILE A 17 15.616 10.928 11.133 1.00 61.11 H new ATOM 0 HD12 ILE A 17 15.028 9.834 12.408 1.00 61.11 H new ATOM 0 HD13 ILE A 17 15.244 11.567 12.751 1.00 61.11 H new ATOM 245 N ALA A 18 18.411 8.132 16.330 1.00 60.54 N ATOM 246 CA ALA A 18 18.483 7.744 17.733 1.00 74.52 C ATOM 247 C ALA A 18 19.916 7.809 18.248 1.00 3.42 C ATOM 248 O ALA A 18 20.167 8.295 19.351 1.00 72.42 O ATOM 249 CB ALA A 18 17.915 6.345 17.923 1.00 30.32 C ATOM 0 H ALA A 18 18.091 7.393 15.704 1.00 60.54 H new ATOM 0 HA ALA A 18 17.885 8.449 18.310 1.00 74.52 H new ATOM 0 HB1 ALA A 18 17.975 6.068 18.975 1.00 30.32 H new ATOM 0 HB2 ALA A 18 16.873 6.329 17.602 1.00 30.32 H new ATOM 0 HB3 ALA A 18 18.489 5.635 17.328 1.00 30.32 H new ATOM 255 N GLU A 19 20.853 7.317 17.443 1.00 11.42 N ATOM 256 CA GLU A 19 22.261 7.320 17.820 1.00 25.23 C ATOM 257 C GLU A 19 22.749 8.740 18.093 1.00 22.33 C ATOM 258 O GLU A 19 23.738 8.944 18.798 1.00 64.31 O ATOM 259 CB GLU A 19 23.109 6.681 16.718 1.00 74.03 C ATOM 260 CG GLU A 19 24.114 5.666 17.234 1.00 61.50 C ATOM 261 CD GLU A 19 25.522 6.224 17.308 1.00 51.13 C ATOM 262 OE1 GLU A 19 26.250 6.135 16.297 1.00 31.22 O ATOM 263 OE2 GLU A 19 25.895 6.751 18.377 1.00 61.11 O ATOM 0 H GLU A 19 20.662 6.912 16.527 1.00 11.42 H new ATOM 0 HA GLU A 19 22.366 6.736 18.734 1.00 25.23 H new ATOM 0 HB2 GLU A 19 22.449 6.194 16.000 1.00 74.03 H new ATOM 0 HB3 GLU A 19 23.641 7.465 16.180 1.00 74.03 H new ATOM 0 HG2 GLU A 19 23.808 5.329 18.225 1.00 61.50 H new ATOM 0 HG3 GLU A 19 24.108 4.791 16.584 1.00 61.50 H new ATOM 270 N HIS A 20 22.048 9.719 17.530 1.00 62.41 N ATOM 271 CA HIS A 20 22.409 11.120 17.712 1.00 0.10 C ATOM 272 C HIS A 20 21.688 11.714 18.919 1.00 45.25 C ATOM 273 O HIS A 20 22.224 12.581 19.610 1.00 63.14 O ATOM 274 CB HIS A 20 22.072 11.923 16.455 1.00 35.14 C ATOM 275 CG HIS A 20 23.020 11.687 15.321 1.00 64.21 C ATOM 276 ND1 HIS A 20 24.352 11.378 15.505 1.00 34.21 N ATOM 277 CD2 HIS A 20 22.824 11.714 13.982 1.00 52.30 C ATOM 278 CE1 HIS A 20 24.933 11.227 14.329 1.00 41.15 C ATOM 279 NE2 HIS A 20 24.028 11.426 13.388 1.00 74.53 N ATOM 0 H HIS A 20 21.227 9.568 16.944 1.00 62.41 H new ATOM 0 HA HIS A 20 23.483 11.173 17.890 1.00 0.10 H new ATOM 0 HB2 HIS A 20 21.062 11.670 16.132 1.00 35.14 H new ATOM 0 HB3 HIS A 20 22.071 12.985 16.702 1.00 35.14 H new ATOM 0 HD2 HIS A 20 21.894 11.923 13.475 1.00 52.30 H new ATOM 0 HE1 HIS A 20 25.972 10.982 14.165 1.00 41.15 H new ATOM 0 HE2 HIS A 20 24.196 11.374 12.383 1.00 74.53 H new ATOM 287 N PHE A 21 20.471 11.243 19.165 1.00 13.04 N ATOM 288 CA PHE A 21 19.676 11.729 20.287 1.00 12.03 C ATOM 289 C PHE A 21 19.447 10.622 21.312 1.00 24.30 C ATOM 290 O PHE A 21 18.368 10.438 21.819 1.00 13.03 O ATOM 291 CB PHE A 21 18.332 12.267 19.792 1.00 35.43 C ATOM 292 CG PHE A 21 18.450 13.531 18.990 1.00 21.12 C ATOM 293 CD1 PHE A 21 18.438 14.767 19.615 1.00 12.33 C ATOM 294 CD2 PHE A 21 18.573 13.483 17.611 1.00 64.11 C ATOM 295 CE1 PHE A 21 18.547 15.933 18.880 1.00 22.21 C ATOM 296 CE2 PHE A 21 18.683 14.645 16.871 1.00 65.23 C ATOM 297 CZ PHE A 21 18.669 15.871 17.506 1.00 41.21 C ATOM 0 H PHE A 21 20.013 10.525 18.603 1.00 13.04 H new ATOM 0 HA PHE A 21 20.228 12.536 20.768 1.00 12.03 H new ATOM 0 HB2 PHE A 21 17.847 11.504 19.183 1.00 35.43 H new ATOM 0 HB3 PHE A 21 17.685 12.450 20.650 1.00 35.43 H new ATOM 0 HD1 PHE A 21 18.342 14.821 20.689 1.00 12.33 H new ATOM 0 HD2 PHE A 21 18.583 12.527 17.109 1.00 64.11 H new ATOM 0 HE1 PHE A 21 18.537 16.890 19.380 1.00 22.21 H new ATOM 0 HE2 PHE A 21 18.780 14.594 15.797 1.00 65.23 H new ATOM 0 HZ PHE A 21 18.753 16.780 16.929 1.00 41.21 H new HETATM 307 N NH2 A 22 20.654 9.768 21.654 1.00 71.32 N TER 310 NH2 A 22