USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 384 hydrogens (9 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 Set 1.1: A 32 THR OG1 : rot 180:sc= -1.36 USER MOD Set 1.2: A 35 GLN : amide:sc= -2.21 K(o=-3.6,f=-6) USER MOD Single : A 1 FME CE :methyl -124:sc= -0.0513 (180deg=-0.433) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0104) USER MOD Single : A 17 LYS NZ :NH3+ -163:sc= -0.0482 (180deg=-0.317) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.016) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.318 X(o=-0.32,f=-0.25) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0137 K(o=-0.014,f=-0.96) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 38 LYS NZ :NH3+ -158:sc= -0.048 (180deg=-0.366) USER MOD Single : A 41 LYS NZ :NH3+ 157:sc= -0.0556 (180deg=-0.359) USER MOD Single : A 43 HIS : no HD1:sc=-0.00265 X(o=-0.0026,f=-0.011) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -1.797 -1.559 1.454 1.00 3.31 N HETATM 2 CN FME A 1 -2.494 -1.794 0.280 1.00 32.02 C HETATM 3 O1 FME A 1 -2.138 -1.403 -0.806 1.00 61.23 O HETATM 4 CA FME A 1 -0.424 -1.016 1.311 1.00 61.25 C HETATM 5 CB FME A 1 0.053 -0.297 2.594 1.00 72.44 C HETATM 6 CG FME A 1 -0.496 1.131 2.770 1.00 4.23 C HETATM 7 SD FME A 1 -2.272 1.037 3.176 1.00 13.12 S HETATM 8 CE FME A 1 -2.107 0.585 4.926 1.00 14.44 C HETATM 9 C FME A 1 0.564 -2.033 0.741 1.00 72.14 C HETATM 10 O FME A 1 1.154 -2.839 1.459 1.00 15.23 O HETATM 0 HG3 FME A 1 0.045 1.647 3.563 1.00 4.23 H new HETATM 0 HG2 FME A 1 -0.348 1.707 1.856 1.00 4.23 H new HETATM 0 HE3 FME A 1 -2.651 -0.340 5.116 1.00 14.44 H new HETATM 0 HE2 FME A 1 -1.054 0.442 5.167 1.00 14.44 H new HETATM 0 HE1 FME A 1 -2.517 1.381 5.548 1.00 14.44 H new HETATM 0 HCN FME A 1 -3.420 -2.366 0.340 1.00 32.02 H new HETATM 0 HB3 FME A 1 -0.238 -0.893 3.459 1.00 72.44 H new HETATM 0 HB2 FME A 1 1.142 -0.255 2.588 1.00 72.44 H new HETATM 0 HA FME A 1 -0.465 -0.237 0.550 1.00 61.25 H new HETATM 0 H FME A 1 -2.206 -1.749 2.369 1.00 3.31 H new ATOM 20 N GLY A 2 0.752 -1.964 -0.574 1.00 0.51 N ATOM 21 CA GLY A 2 1.684 -2.856 -1.238 1.00 72.01 C ATOM 22 C GLY A 2 1.212 -3.263 -2.620 1.00 10.01 C ATOM 23 O GLY A 2 2.017 -3.628 -3.476 1.00 5.23 O ATOM 0 H GLY A 2 0.275 -1.306 -1.191 1.00 0.51 H new ATOM 0 HA2 GLY A 2 2.655 -2.368 -1.318 1.00 72.01 H new ATOM 0 HA3 GLY A 2 1.825 -3.748 -0.628 1.00 72.01 H new ATOM 27 N ALA A 3 -0.098 -3.202 -2.838 1.00 64.11 N ATOM 28 CA ALA A 3 -0.675 -3.567 -4.126 1.00 13.04 C ATOM 29 C ALA A 3 -1.152 -2.332 -4.883 1.00 64.33 C ATOM 30 O ALA A 3 -2.216 -2.345 -5.502 1.00 14.54 O ATOM 31 CB ALA A 3 -1.825 -4.545 -3.930 1.00 43.33 C ATOM 0 H ALA A 3 -0.779 -2.903 -2.140 1.00 64.11 H new ATOM 0 HA ALA A 3 0.101 -4.049 -4.721 1.00 13.04 H new ATOM 0 HB1 ALA A 3 -2.247 -4.809 -4.900 1.00 43.33 H new ATOM 0 HB2 ALA A 3 -1.457 -5.445 -3.437 1.00 43.33 H new ATOM 0 HB3 ALA A 3 -2.595 -4.082 -3.313 1.00 43.33 H new ATOM 37 N ILE A 4 -0.357 -1.269 -4.830 1.00 52.54 N ATOM 38 CA ILE A 4 -0.698 -0.026 -5.512 1.00 74.33 C ATOM 39 C ILE A 4 0.144 0.160 -6.770 1.00 22.04 C ATOM 40 O ILE A 4 -0.381 0.454 -7.843 1.00 2.10 O ATOM 41 CB ILE A 4 -0.504 1.193 -4.592 1.00 5.10 C ATOM 42 CG1 ILE A 4 -1.176 0.951 -3.239 1.00 54.23 C ATOM 43 CG2 ILE A 4 -1.060 2.447 -5.250 1.00 3.34 C ATOM 44 CD1 ILE A 4 -2.680 0.810 -3.329 1.00 23.41 C ATOM 0 H ILE A 4 0.527 -1.243 -4.322 1.00 52.54 H new ATOM 0 HA ILE A 4 -1.750 -0.097 -5.789 1.00 74.33 H new ATOM 0 HB ILE A 4 0.563 1.337 -4.425 1.00 5.10 H new ATOM 0 HG12 ILE A 4 -0.760 0.048 -2.792 1.00 54.23 H new ATOM 0 HG13 ILE A 4 -0.936 1.777 -2.570 1.00 54.23 H new ATOM 0 HG21 ILE A 4 -0.915 3.300 -4.587 1.00 3.34 H new ATOM 0 HG22 ILE A 4 -0.539 2.626 -6.191 1.00 3.34 H new ATOM 0 HG23 ILE A 4 -2.124 2.315 -5.444 1.00 3.34 H new ATOM 0 HD11 ILE A 4 -3.090 0.640 -2.333 1.00 23.41 H new ATOM 0 HD12 ILE A 4 -3.107 1.722 -3.747 1.00 23.41 H new ATOM 0 HD13 ILE A 4 -2.928 -0.034 -3.972 1.00 23.41 H new ATOM 56 N ALA A 5 1.454 -0.015 -6.629 1.00 20.23 N ATOM 57 CA ALA A 5 2.369 0.130 -7.754 1.00 25.33 C ATOM 58 C ALA A 5 2.024 -0.848 -8.872 1.00 22.12 C ATOM 59 O ALA A 5 2.334 -0.608 -10.039 1.00 5.12 O ATOM 60 CB ALA A 5 3.806 -0.076 -7.295 1.00 53.52 C ATOM 0 H ALA A 5 1.905 -0.257 -5.747 1.00 20.23 H new ATOM 0 HA ALA A 5 2.265 1.141 -8.147 1.00 25.33 H new ATOM 0 HB1 ALA A 5 4.479 0.035 -8.145 1.00 53.52 H new ATOM 0 HB2 ALA A 5 4.055 0.665 -6.536 1.00 53.52 H new ATOM 0 HB3 ALA A 5 3.914 -1.076 -6.875 1.00 53.52 H new ATOM 66 N LYS A 6 1.381 -1.952 -8.508 1.00 70.30 N ATOM 67 CA LYS A 6 0.992 -2.967 -9.480 1.00 25.40 C ATOM 68 C LYS A 6 0.049 -2.385 -10.528 1.00 3.23 C ATOM 69 O LYS A 6 0.228 -2.601 -11.727 1.00 51.22 O ATOM 70 CB LYS A 6 0.321 -4.148 -8.774 1.00 64.15 C ATOM 71 CG LYS A 6 1.080 -4.638 -7.554 1.00 24.53 C ATOM 72 CD LYS A 6 0.667 -6.050 -7.170 1.00 5.51 C ATOM 73 CE LYS A 6 0.923 -6.324 -5.696 1.00 3.31 C ATOM 74 NZ LYS A 6 1.189 -7.766 -5.438 1.00 64.00 N ATOM 0 H LYS A 6 1.118 -2.167 -7.546 1.00 70.30 H new ATOM 0 HA LYS A 6 1.894 -3.317 -9.983 1.00 25.40 H new ATOM 0 HB2 LYS A 6 -0.685 -3.856 -8.473 1.00 64.15 H new ATOM 0 HB3 LYS A 6 0.216 -4.971 -9.481 1.00 64.15 H new ATOM 0 HG2 LYS A 6 2.151 -4.613 -7.756 1.00 24.53 H new ATOM 0 HG3 LYS A 6 0.898 -3.964 -6.717 1.00 24.53 H new ATOM 0 HD2 LYS A 6 -0.391 -6.193 -7.389 1.00 5.51 H new ATOM 0 HD3 LYS A 6 1.218 -6.769 -7.776 1.00 5.51 H new ATOM 0 HE2 LYS A 6 1.774 -5.732 -5.359 1.00 3.31 H new ATOM 0 HE3 LYS A 6 0.060 -6.004 -5.112 1.00 3.31 H new ATOM 0 HZ1 LYS A 6 1.359 -7.911 -4.422 1.00 64.00 H new ATOM 0 HZ2 LYS A 6 0.367 -8.329 -5.736 1.00 64.00 H new ATOM 0 HZ3 LYS A 6 2.027 -8.066 -5.975 1.00 64.00 H new ATOM 88 N LEU A 7 -0.953 -1.645 -10.068 1.00 54.30 N ATOM 89 CA LEU A 7 -1.924 -1.029 -10.966 1.00 73.11 C ATOM 90 C LEU A 7 -1.436 0.334 -11.444 1.00 43.52 C ATOM 91 O LEU A 7 -1.681 0.729 -12.584 1.00 54.11 O ATOM 92 CB LEU A 7 -3.276 -0.882 -10.265 1.00 23.13 C ATOM 93 CG LEU A 7 -3.700 -2.050 -9.373 1.00 3.30 C ATOM 94 CD1 LEU A 7 -4.890 -1.659 -8.512 1.00 15.43 C ATOM 95 CD2 LEU A 7 -4.028 -3.273 -10.216 1.00 70.04 C ATOM 0 H LEU A 7 -1.115 -1.457 -9.079 1.00 54.30 H new ATOM 0 HA LEU A 7 -2.040 -1.678 -11.834 1.00 73.11 H new ATOM 0 HB2 LEU A 7 -3.251 0.023 -9.658 1.00 23.13 H new ATOM 0 HB3 LEU A 7 -4.043 -0.735 -11.025 1.00 23.13 H new ATOM 0 HG LEU A 7 -2.868 -2.300 -8.715 1.00 3.30 H new ATOM 0 HD11 LEU A 7 -5.178 -2.502 -7.884 1.00 15.43 H new ATOM 0 HD12 LEU A 7 -4.620 -0.812 -7.881 1.00 15.43 H new ATOM 0 HD13 LEU A 7 -5.727 -1.382 -9.153 1.00 15.43 H new ATOM 0 HD21 LEU A 7 -4.328 -4.094 -9.565 1.00 70.04 H new ATOM 0 HD22 LEU A 7 -4.843 -3.036 -10.899 1.00 70.04 H new ATOM 0 HD23 LEU A 7 -3.148 -3.567 -10.789 1.00 70.04 H new ATOM 107 N VAL A 8 -0.740 1.050 -10.566 1.00 33.44 N ATOM 108 CA VAL A 8 -0.214 2.368 -10.899 1.00 23.23 C ATOM 109 C VAL A 8 0.875 2.272 -11.962 1.00 12.22 C ATOM 110 O VAL A 8 1.110 3.220 -12.711 1.00 74.42 O ATOM 111 CB VAL A 8 0.359 3.074 -9.655 1.00 50.04 C ATOM 112 CG1 VAL A 8 0.954 4.422 -10.033 1.00 61.24 C ATOM 113 CG2 VAL A 8 -0.717 3.236 -8.592 1.00 51.35 C ATOM 0 H VAL A 8 -0.528 0.739 -9.618 1.00 33.44 H new ATOM 0 HA VAL A 8 -1.047 2.953 -11.288 1.00 23.23 H new ATOM 0 HB VAL A 8 1.156 2.455 -9.242 1.00 50.04 H new ATOM 0 HG11 VAL A 8 1.354 4.906 -9.142 1.00 61.24 H new ATOM 0 HG12 VAL A 8 1.756 4.276 -10.757 1.00 61.24 H new ATOM 0 HG13 VAL A 8 0.180 5.051 -10.471 1.00 61.24 H new ATOM 0 HG21 VAL A 8 -0.295 3.736 -7.720 1.00 51.35 H new ATOM 0 HG22 VAL A 8 -1.537 3.833 -8.992 1.00 51.35 H new ATOM 0 HG23 VAL A 8 -1.092 2.255 -8.301 1.00 51.35 H new ATOM 123 N ALA A 9 1.536 1.121 -12.022 1.00 4.14 N ATOM 124 CA ALA A 9 2.599 0.900 -12.995 1.00 13.22 C ATOM 125 C ALA A 9 2.085 1.081 -14.419 1.00 73.41 C ATOM 126 O ALA A 9 2.859 1.329 -15.343 1.00 64.53 O ATOM 127 CB ALA A 9 3.195 -0.488 -12.819 1.00 23.41 C ATOM 0 H ALA A 9 1.354 0.327 -11.408 1.00 4.14 H new ATOM 0 HA ALA A 9 3.378 1.642 -12.821 1.00 13.22 H new ATOM 0 HB1 ALA A 9 3.987 -0.639 -13.552 1.00 23.41 H new ATOM 0 HB2 ALA A 9 3.607 -0.582 -11.814 1.00 23.41 H new ATOM 0 HB3 ALA A 9 2.418 -1.239 -12.964 1.00 23.41 H new ATOM 133 N LYS A 10 0.773 0.954 -14.590 1.00 42.12 N ATOM 134 CA LYS A 10 0.154 1.104 -15.902 1.00 23.41 C ATOM 135 C LYS A 10 -0.788 2.303 -15.925 1.00 61.05 C ATOM 136 O LYS A 10 -1.003 2.916 -16.971 1.00 63.25 O ATOM 137 CB LYS A 10 -0.612 -0.168 -16.275 1.00 42.41 C ATOM 138 CG LYS A 10 0.203 -1.439 -16.111 1.00 40.13 C ATOM 139 CD LYS A 10 -0.507 -2.638 -16.717 1.00 62.10 C ATOM 140 CE LYS A 10 -0.126 -3.928 -16.008 1.00 25.34 C ATOM 141 NZ LYS A 10 1.324 -4.236 -16.157 1.00 11.34 N ATOM 0 H LYS A 10 0.118 0.747 -13.836 1.00 42.12 H new ATOM 0 HA LYS A 10 0.945 1.272 -16.633 1.00 23.41 H new ATOM 0 HB2 LYS A 10 -1.507 -0.238 -15.656 1.00 42.41 H new ATOM 0 HB3 LYS A 10 -0.945 -0.091 -17.310 1.00 42.41 H new ATOM 0 HG2 LYS A 10 1.176 -1.313 -16.586 1.00 40.13 H new ATOM 0 HG3 LYS A 10 0.387 -1.621 -15.052 1.00 40.13 H new ATOM 0 HD2 LYS A 10 -1.586 -2.493 -16.656 1.00 62.10 H new ATOM 0 HD3 LYS A 10 -0.255 -2.715 -17.775 1.00 62.10 H new ATOM 0 HE2 LYS A 10 -0.373 -3.847 -14.949 1.00 25.34 H new ATOM 0 HE3 LYS A 10 -0.715 -4.752 -16.411 1.00 25.34 H new ATOM 0 HZ1 LYS A 10 1.534 -5.148 -15.703 1.00 11.34 H new ATOM 0 HZ2 LYS A 10 1.566 -4.288 -17.167 1.00 11.34 H new ATOM 0 HZ3 LYS A 10 1.886 -3.487 -15.705 1.00 11.34 H new ATOM 155 N PHE A 11 -1.346 2.634 -14.766 1.00 35.31 N ATOM 156 CA PHE A 11 -2.265 3.760 -14.654 1.00 13.52 C ATOM 157 C PHE A 11 -1.505 5.060 -14.405 1.00 62.21 C ATOM 158 O PHE A 11 -1.560 5.988 -15.210 1.00 54.33 O ATOM 159 CB PHE A 11 -3.267 3.518 -13.523 1.00 12.31 C ATOM 160 CG PHE A 11 -4.197 2.368 -13.782 1.00 72.22 C ATOM 161 CD1 PHE A 11 -4.773 2.193 -15.030 1.00 62.24 C ATOM 162 CD2 PHE A 11 -4.495 1.461 -12.778 1.00 74.10 C ATOM 163 CE1 PHE A 11 -5.630 1.135 -15.271 1.00 45.32 C ATOM 164 CE2 PHE A 11 -5.351 0.401 -13.013 1.00 51.21 C ATOM 165 CZ PHE A 11 -5.918 0.238 -14.262 1.00 31.32 C ATOM 0 H PHE A 11 -1.178 2.138 -13.891 1.00 35.31 H new ATOM 0 HA PHE A 11 -2.806 3.850 -15.596 1.00 13.52 H new ATOM 0 HB2 PHE A 11 -2.721 3.332 -12.598 1.00 12.31 H new ATOM 0 HB3 PHE A 11 -3.855 4.423 -13.369 1.00 12.31 H new ATOM 0 HD1 PHE A 11 -4.550 2.891 -15.824 1.00 62.24 H new ATOM 0 HD2 PHE A 11 -4.053 1.583 -11.800 1.00 74.10 H new ATOM 0 HE1 PHE A 11 -6.074 1.011 -16.248 1.00 45.32 H new ATOM 0 HE2 PHE A 11 -5.576 -0.298 -12.221 1.00 51.21 H new ATOM 0 HZ PHE A 11 -6.586 -0.590 -14.449 1.00 31.32 H new ATOM 175 N GLY A 12 -0.794 5.117 -13.283 1.00 15.45 N ATOM 176 CA GLY A 12 -0.033 6.306 -12.946 1.00 54.45 C ATOM 177 C GLY A 12 -0.565 7.005 -11.711 1.00 20.14 C ATOM 178 O GLY A 12 -1.612 6.633 -11.181 1.00 72.34 O ATOM 0 H GLY A 12 -0.731 4.361 -12.601 1.00 15.45 H new ATOM 0 HA2 GLY A 12 1.010 6.032 -12.784 1.00 54.45 H new ATOM 0 HA3 GLY A 12 -0.054 6.998 -13.788 1.00 54.45 H new ATOM 182 N TRP A 13 0.158 8.018 -11.249 1.00 5.40 N ATOM 183 CA TRP A 13 -0.246 8.769 -10.066 1.00 10.51 C ATOM 184 C TRP A 13 -1.510 9.577 -10.340 1.00 1.14 C ATOM 185 O TRP A 13 -2.497 9.496 -9.608 1.00 52.45 O ATOM 186 CB TRP A 13 0.882 9.700 -9.617 1.00 53.32 C ATOM 187 CG TRP A 13 2.249 9.160 -9.909 1.00 1.14 C ATOM 188 CD1 TRP A 13 3.200 9.725 -10.710 1.00 12.01 C ATOM 189 CD2 TRP A 13 2.817 7.947 -9.403 1.00 10.12 C ATOM 190 NE1 TRP A 13 4.325 8.936 -10.733 1.00 14.13 N ATOM 191 CE2 TRP A 13 4.116 7.840 -9.938 1.00 55.02 C ATOM 192 CE3 TRP A 13 2.356 6.942 -8.548 1.00 41.12 C ATOM 193 CZ2 TRP A 13 4.954 6.768 -9.647 1.00 25.22 C ATOM 194 CZ3 TRP A 13 3.190 5.878 -8.260 1.00 52.42 C ATOM 195 CH2 TRP A 13 4.477 5.798 -8.807 1.00 43.13 C ATOM 0 H TRP A 13 1.027 8.339 -11.675 1.00 5.40 H new ATOM 0 HA TRP A 13 -0.458 8.056 -9.269 1.00 10.51 H new ATOM 0 HB2 TRP A 13 0.767 10.664 -10.112 1.00 53.32 H new ATOM 0 HB3 TRP A 13 0.791 9.879 -8.546 1.00 53.32 H new ATOM 0 HD1 TRP A 13 3.085 10.655 -11.247 1.00 12.01 H new ATOM 0 HE1 TRP A 13 5.177 9.134 -11.257 1.00 14.13 H new ATOM 0 HE3 TRP A 13 1.366 6.996 -8.120 1.00 41.12 H new ATOM 0 HZ2 TRP A 13 5.946 6.703 -10.069 1.00 25.22 H new ATOM 0 HZ3 TRP A 13 2.843 5.095 -7.602 1.00 52.42 H new ATOM 0 HH2 TRP A 13 5.105 4.955 -8.561 1.00 43.13 H new ATOM 206 N PRO A 14 -1.482 10.375 -11.417 1.00 41.13 N ATOM 207 CA PRO A 14 -2.619 11.212 -11.812 1.00 45.32 C ATOM 208 C PRO A 14 -3.792 10.389 -12.331 1.00 34.10 C ATOM 209 O PRO A 14 -4.890 10.910 -12.530 1.00 1.44 O ATOM 210 CB PRO A 14 -2.044 12.087 -12.929 1.00 62.13 C ATOM 211 CG PRO A 14 -0.914 11.293 -13.489 1.00 32.13 C ATOM 212 CD PRO A 14 -0.339 10.521 -12.334 1.00 5.12 C ATOM 0 HA PRO A 14 -3.020 11.778 -10.971 1.00 45.32 H new ATOM 0 HB2 PRO A 14 -2.794 12.300 -13.691 1.00 62.13 H new ATOM 0 HB3 PRO A 14 -1.700 13.047 -12.543 1.00 62.13 H new ATOM 0 HG2 PRO A 14 -1.261 10.621 -14.274 1.00 32.13 H new ATOM 0 HG3 PRO A 14 -0.163 11.944 -13.936 1.00 32.13 H new ATOM 0 HD2 PRO A 14 0.048 9.553 -12.651 1.00 5.12 H new ATOM 0 HD3 PRO A 14 0.487 11.056 -11.865 1.00 5.12 H new ATOM 220 N PHE A 15 -3.555 9.100 -12.548 1.00 64.44 N ATOM 221 CA PHE A 15 -4.593 8.204 -13.045 1.00 23.22 C ATOM 222 C PHE A 15 -5.204 7.395 -11.904 1.00 60.14 C ATOM 223 O PHE A 15 -6.424 7.260 -11.810 1.00 33.11 O ATOM 224 CB PHE A 15 -4.018 7.260 -14.104 1.00 14.44 C ATOM 225 CG PHE A 15 -5.025 6.828 -15.131 1.00 12.20 C ATOM 226 CD1 PHE A 15 -5.831 5.724 -14.908 1.00 74.42 C ATOM 227 CD2 PHE A 15 -5.166 7.527 -16.319 1.00 61.11 C ATOM 228 CE1 PHE A 15 -6.758 5.323 -15.852 1.00 51.43 C ATOM 229 CE2 PHE A 15 -6.091 7.132 -17.267 1.00 32.31 C ATOM 230 CZ PHE A 15 -6.889 6.029 -17.032 1.00 50.15 C ATOM 0 H PHE A 15 -2.653 8.652 -12.388 1.00 64.44 H new ATOM 0 HA PHE A 15 -5.377 8.811 -13.497 1.00 23.22 H new ATOM 0 HB2 PHE A 15 -3.187 7.754 -14.607 1.00 14.44 H new ATOM 0 HB3 PHE A 15 -3.612 6.377 -13.610 1.00 14.44 H new ATOM 0 HD1 PHE A 15 -5.734 5.170 -13.986 1.00 74.42 H new ATOM 0 HD2 PHE A 15 -4.546 8.391 -16.507 1.00 61.11 H new ATOM 0 HE1 PHE A 15 -7.379 4.459 -15.667 1.00 51.43 H new ATOM 0 HE2 PHE A 15 -6.190 7.685 -18.190 1.00 32.31 H new ATOM 0 HZ PHE A 15 -7.614 5.719 -17.770 1.00 50.15 H new ATOM 240 N ILE A 16 -4.347 6.859 -11.042 1.00 32.12 N ATOM 241 CA ILE A 16 -4.802 6.064 -9.908 1.00 33.00 C ATOM 242 C ILE A 16 -5.599 6.915 -8.924 1.00 64.34 C ATOM 243 O ILE A 16 -6.492 6.418 -8.238 1.00 40.11 O ATOM 244 CB ILE A 16 -3.620 5.413 -9.166 1.00 61.02 C ATOM 245 CG1 ILE A 16 -4.127 4.369 -8.169 1.00 55.31 C ATOM 246 CG2 ILE A 16 -2.792 6.473 -8.456 1.00 1.42 C ATOM 247 CD1 ILE A 16 -3.998 2.946 -8.665 1.00 45.23 C ATOM 0 H ILE A 16 -3.334 6.961 -11.107 1.00 32.12 H new ATOM 0 HA ILE A 16 -5.444 5.280 -10.310 1.00 33.00 H new ATOM 0 HB ILE A 16 -2.984 4.912 -9.896 1.00 61.02 H new ATOM 0 HG12 ILE A 16 -3.574 4.471 -7.236 1.00 55.31 H new ATOM 0 HG13 ILE A 16 -5.174 4.573 -7.943 1.00 55.31 H new ATOM 0 HG21 ILE A 16 -1.960 5.997 -7.936 1.00 1.42 H new ATOM 0 HG22 ILE A 16 -2.405 7.182 -9.187 1.00 1.42 H new ATOM 0 HG23 ILE A 16 -3.417 7.000 -7.735 1.00 1.42 H new ATOM 0 HD11 ILE A 16 -4.377 2.261 -7.907 1.00 45.23 H new ATOM 0 HD12 ILE A 16 -4.575 2.827 -9.582 1.00 45.23 H new ATOM 0 HD13 ILE A 16 -2.950 2.724 -8.864 1.00 45.23 H new ATOM 259 N LYS A 17 -5.270 8.201 -8.862 1.00 71.31 N ATOM 260 CA LYS A 17 -5.956 9.123 -7.965 1.00 42.43 C ATOM 261 C LYS A 17 -7.338 9.478 -8.503 1.00 54.41 C ATOM 262 O LYS A 17 -8.199 9.959 -7.765 1.00 22.42 O ATOM 263 CB LYS A 17 -5.127 10.396 -7.779 1.00 11.41 C ATOM 264 CG LYS A 17 -5.152 11.320 -8.984 1.00 51.32 C ATOM 265 CD LYS A 17 -4.295 12.554 -8.759 1.00 4.32 C ATOM 266 CE LYS A 17 -4.874 13.444 -7.669 1.00 43.04 C ATOM 267 NZ LYS A 17 -6.225 13.956 -8.031 1.00 65.11 N ATOM 0 H LYS A 17 -4.532 8.628 -9.422 1.00 71.31 H new ATOM 0 HA LYS A 17 -6.077 8.630 -7.000 1.00 42.43 H new ATOM 0 HB2 LYS A 17 -5.498 10.937 -6.909 1.00 11.41 H new ATOM 0 HB3 LYS A 17 -4.095 10.119 -7.565 1.00 11.41 H new ATOM 0 HG2 LYS A 17 -4.795 10.783 -9.863 1.00 51.32 H new ATOM 0 HG3 LYS A 17 -6.179 11.622 -9.191 1.00 51.32 H new ATOM 0 HD2 LYS A 17 -3.285 12.251 -8.484 1.00 4.32 H new ATOM 0 HD3 LYS A 17 -4.217 13.119 -9.688 1.00 4.32 H new ATOM 0 HE2 LYS A 17 -4.936 12.883 -6.737 1.00 43.04 H new ATOM 0 HE3 LYS A 17 -4.203 14.284 -7.491 1.00 43.04 H new ATOM 0 HZ1 LYS A 17 -6.463 14.766 -7.424 1.00 65.11 H new ATOM 0 HZ2 LYS A 17 -6.227 14.257 -9.027 1.00 65.11 H new ATOM 0 HZ3 LYS A 17 -6.929 13.203 -7.896 1.00 65.11 H new ATOM 281 N LYS A 18 -7.546 9.238 -9.793 1.00 60.12 N ATOM 282 CA LYS A 18 -8.825 9.529 -10.430 1.00 42.32 C ATOM 283 C LYS A 18 -9.895 8.541 -9.978 1.00 53.14 C ATOM 284 O LYS A 18 -11.087 8.851 -9.995 1.00 62.33 O ATOM 285 CB LYS A 18 -8.682 9.482 -11.953 1.00 61.21 C ATOM 286 CG LYS A 18 -9.920 9.954 -12.695 1.00 73.33 C ATOM 287 CD LYS A 18 -9.690 9.991 -14.197 1.00 33.32 C ATOM 288 CE LYS A 18 -8.936 11.244 -14.614 1.00 71.34 C ATOM 289 NZ LYS A 18 -9.818 12.443 -14.629 1.00 14.33 N ATOM 0 H LYS A 18 -6.844 8.842 -10.419 1.00 60.12 H new ATOM 0 HA LYS A 18 -9.132 10.531 -10.131 1.00 42.32 H new ATOM 0 HB2 LYS A 18 -7.834 10.099 -12.249 1.00 61.21 H new ATOM 0 HB3 LYS A 18 -8.454 8.460 -12.257 1.00 61.21 H new ATOM 0 HG2 LYS A 18 -10.755 9.291 -12.470 1.00 73.33 H new ATOM 0 HG3 LYS A 18 -10.199 10.948 -12.344 1.00 73.33 H new ATOM 0 HD2 LYS A 18 -9.128 9.108 -14.502 1.00 33.32 H new ATOM 0 HD3 LYS A 18 -10.649 9.953 -14.714 1.00 33.32 H new ATOM 0 HE2 LYS A 18 -8.105 11.413 -13.929 1.00 71.34 H new ATOM 0 HE3 LYS A 18 -8.507 11.097 -15.605 1.00 71.34 H new ATOM 0 HZ1 LYS A 18 -9.294 13.254 -15.015 1.00 14.33 H new ATOM 0 HZ2 LYS A 18 -10.650 12.254 -15.223 1.00 14.33 H new ATOM 0 HZ3 LYS A 18 -10.126 12.659 -13.660 1.00 14.33 H new ATOM 303 N PHE A 19 -9.463 7.351 -9.574 1.00 0.53 N ATOM 304 CA PHE A 19 -10.385 6.318 -9.117 1.00 3.04 C ATOM 305 C PHE A 19 -9.775 5.512 -7.974 1.00 3.05 C ATOM 306 O PHE A 19 -10.001 4.307 -7.859 1.00 51.20 O ATOM 307 CB PHE A 19 -10.753 5.386 -10.273 1.00 14.12 C ATOM 308 CG PHE A 19 -11.826 5.937 -11.168 1.00 34.21 C ATOM 309 CD1 PHE A 19 -11.504 6.776 -12.223 1.00 31.25 C ATOM 310 CD2 PHE A 19 -13.157 5.615 -10.955 1.00 52.21 C ATOM 311 CE1 PHE A 19 -12.490 7.284 -13.047 1.00 43.51 C ATOM 312 CE2 PHE A 19 -14.147 6.121 -11.777 1.00 32.43 C ATOM 313 CZ PHE A 19 -13.813 6.956 -12.825 1.00 23.43 C ATOM 0 H PHE A 19 -8.480 7.078 -9.554 1.00 0.53 H new ATOM 0 HA PHE A 19 -11.288 6.807 -8.752 1.00 3.04 H new ATOM 0 HB2 PHE A 19 -9.861 5.188 -10.868 1.00 14.12 H new ATOM 0 HB3 PHE A 19 -11.085 4.430 -9.867 1.00 14.12 H new ATOM 0 HD1 PHE A 19 -10.471 7.036 -12.403 1.00 31.25 H new ATOM 0 HD2 PHE A 19 -13.424 4.961 -10.138 1.00 52.21 H new ATOM 0 HE1 PHE A 19 -12.226 7.938 -13.865 1.00 43.51 H new ATOM 0 HE2 PHE A 19 -15.181 5.863 -11.600 1.00 32.43 H new ATOM 0 HZ PHE A 19 -14.584 7.351 -13.469 1.00 23.43 H new ATOM 323 N TYR A 20 -9.000 6.186 -7.131 1.00 21.44 N ATOM 324 CA TYR A 20 -8.354 5.533 -5.998 1.00 73.30 C ATOM 325 C TYR A 20 -9.389 5.033 -4.995 1.00 33.22 C ATOM 326 O TYR A 20 -9.177 4.029 -4.313 1.00 54.53 O ATOM 327 CB TYR A 20 -7.386 6.497 -5.311 1.00 21.02 C ATOM 328 CG TYR A 20 -6.357 5.807 -4.444 1.00 71.31 C ATOM 329 CD1 TYR A 20 -5.537 4.812 -4.963 1.00 14.12 C ATOM 330 CD2 TYR A 20 -6.204 6.150 -3.106 1.00 52.04 C ATOM 331 CE1 TYR A 20 -4.597 4.178 -4.174 1.00 43.33 C ATOM 332 CE2 TYR A 20 -5.265 5.523 -2.311 1.00 31.43 C ATOM 333 CZ TYR A 20 -4.464 4.537 -2.849 1.00 52.21 C ATOM 334 OH TYR A 20 -3.527 3.909 -2.061 1.00 14.23 O ATOM 0 H TYR A 20 -8.804 7.184 -7.211 1.00 21.44 H new ATOM 0 HA TYR A 20 -7.796 4.676 -6.375 1.00 73.30 H new ATOM 0 HB2 TYR A 20 -6.872 7.086 -6.071 1.00 21.02 H new ATOM 0 HB3 TYR A 20 -7.956 7.195 -4.698 1.00 21.02 H new ATOM 0 HD1 TYR A 20 -5.636 4.530 -6.001 1.00 14.12 H new ATOM 0 HD2 TYR A 20 -6.830 6.920 -2.681 1.00 52.04 H new ATOM 0 HE1 TYR A 20 -3.969 3.405 -4.593 1.00 43.33 H new ATOM 0 HE2 TYR A 20 -5.158 5.803 -1.273 1.00 31.43 H new ATOM 0 HH TYR A 20 -3.561 4.279 -1.154 1.00 14.23 H new ATOM 344 N LYS A 21 -10.511 5.740 -4.910 1.00 71.22 N ATOM 345 CA LYS A 21 -11.582 5.369 -3.993 1.00 11.31 C ATOM 346 C LYS A 21 -12.021 3.927 -4.223 1.00 21.30 C ATOM 347 O LYS A 21 -12.253 3.181 -3.272 1.00 71.42 O ATOM 348 CB LYS A 21 -12.777 6.310 -4.164 1.00 43.44 C ATOM 349 CG LYS A 21 -13.698 6.349 -2.958 1.00 14.43 C ATOM 350 CD LYS A 21 -14.579 7.588 -2.969 1.00 31.44 C ATOM 351 CE LYS A 21 -15.799 7.412 -2.077 1.00 71.44 C ATOM 352 NZ LYS A 21 -15.426 7.318 -0.639 1.00 12.43 N ATOM 0 H LYS A 21 -10.702 6.574 -5.466 1.00 71.22 H new ATOM 0 HA LYS A 21 -11.201 5.456 -2.976 1.00 11.31 H new ATOM 0 HB2 LYS A 21 -12.410 7.317 -4.363 1.00 43.44 H new ATOM 0 HB3 LYS A 21 -13.350 6.001 -5.038 1.00 43.44 H new ATOM 0 HG2 LYS A 21 -14.324 5.457 -2.948 1.00 14.43 H new ATOM 0 HG3 LYS A 21 -13.104 6.332 -2.044 1.00 14.43 H new ATOM 0 HD2 LYS A 21 -14.002 8.449 -2.632 1.00 31.44 H new ATOM 0 HD3 LYS A 21 -14.900 7.799 -3.989 1.00 31.44 H new ATOM 0 HE2 LYS A 21 -16.479 8.252 -2.222 1.00 71.44 H new ATOM 0 HE3 LYS A 21 -16.338 6.511 -2.372 1.00 71.44 H new ATOM 0 HZ1 LYS A 21 -16.285 7.199 -0.065 1.00 12.43 H new ATOM 0 HZ2 LYS A 21 -14.798 6.502 -0.496 1.00 12.43 H new ATOM 0 HZ3 LYS A 21 -14.935 8.188 -0.350 1.00 12.43 H new ATOM 366 N GLN A 22 -12.131 3.541 -5.490 1.00 43.32 N ATOM 367 CA GLN A 22 -12.541 2.187 -5.844 1.00 2.44 C ATOM 368 C GLN A 22 -11.349 1.236 -5.826 1.00 72.35 C ATOM 369 O GLN A 22 -11.429 0.135 -5.280 1.00 15.20 O ATOM 370 CB GLN A 22 -13.199 2.175 -7.225 1.00 4.24 C ATOM 371 CG GLN A 22 -14.425 3.068 -7.322 1.00 41.33 C ATOM 372 CD GLN A 22 -15.323 2.962 -6.105 1.00 43.04 C ATOM 373 OE1 GLN A 22 -15.631 3.963 -5.458 1.00 30.12 O ATOM 374 NE2 GLN A 22 -15.748 1.745 -5.788 1.00 30.13 N ATOM 0 H GLN A 22 -11.942 4.147 -6.289 1.00 43.32 H new ATOM 0 HA GLN A 22 -13.264 1.847 -5.103 1.00 2.44 H new ATOM 0 HB2 GLN A 22 -12.469 2.493 -7.969 1.00 4.24 H new ATOM 0 HB3 GLN A 22 -13.484 1.153 -7.474 1.00 4.24 H new ATOM 0 HG2 GLN A 22 -14.107 4.103 -7.445 1.00 41.33 H new ATOM 0 HG3 GLN A 22 -14.994 2.802 -8.213 1.00 41.33 H new ATOM 0 HE21 GLN A 22 -15.467 0.944 -6.353 1.00 30.13 H new ATOM 0 HE22 GLN A 22 -16.355 1.611 -4.979 1.00 30.13 H new ATOM 383 N ILE A 23 -10.246 1.667 -6.428 1.00 63.52 N ATOM 384 CA ILE A 23 -9.038 0.853 -6.481 1.00 64.40 C ATOM 385 C ILE A 23 -8.642 0.366 -5.091 1.00 65.23 C ATOM 386 O ILE A 23 -8.636 -0.835 -4.821 1.00 53.14 O ATOM 387 CB ILE A 23 -7.860 1.633 -7.094 1.00 63.45 C ATOM 388 CG1 ILE A 23 -8.201 2.078 -8.518 1.00 63.21 C ATOM 389 CG2 ILE A 23 -6.599 0.780 -7.088 1.00 14.43 C ATOM 390 CD1 ILE A 23 -7.490 3.344 -8.942 1.00 13.35 C ATOM 0 H ILE A 23 -10.164 2.575 -6.886 1.00 63.52 H new ATOM 0 HA ILE A 23 -9.263 -0.005 -7.114 1.00 64.40 H new ATOM 0 HB ILE A 23 -7.678 2.521 -6.489 1.00 63.45 H new ATOM 0 HG12 ILE A 23 -7.944 1.277 -9.211 1.00 63.21 H new ATOM 0 HG13 ILE A 23 -9.277 2.233 -8.594 1.00 63.21 H new ATOM 0 HG21 ILE A 23 -5.775 1.345 -7.524 1.00 14.43 H new ATOM 0 HG22 ILE A 23 -6.349 0.507 -6.063 1.00 14.43 H new ATOM 0 HG23 ILE A 23 -6.769 -0.124 -7.673 1.00 14.43 H new ATOM 0 HD11 ILE A 23 -7.779 3.600 -9.961 1.00 13.35 H new ATOM 0 HD12 ILE A 23 -7.766 4.158 -8.272 1.00 13.35 H new ATOM 0 HD13 ILE A 23 -6.412 3.188 -8.899 1.00 13.35 H new ATOM 402 N MET A 24 -8.312 1.307 -4.212 1.00 60.44 N ATOM 403 CA MET A 24 -7.917 0.973 -2.849 1.00 15.35 C ATOM 404 C MET A 24 -8.980 0.115 -2.170 1.00 21.52 C ATOM 405 O MET A 24 -8.673 -0.679 -1.280 1.00 53.33 O ATOM 406 CB MET A 24 -7.681 2.249 -2.037 1.00 61.52 C ATOM 407 CG MET A 24 -8.963 2.955 -1.628 1.00 51.10 C ATOM 408 SD MET A 24 -8.720 4.716 -1.326 1.00 42.02 S ATOM 409 CE MET A 24 -8.813 4.769 0.462 1.00 50.13 C ATOM 0 H MET A 24 -8.310 2.306 -4.419 1.00 60.44 H new ATOM 0 HA MET A 24 -6.989 0.403 -2.895 1.00 15.35 H new ATOM 0 HB2 MET A 24 -7.112 2.000 -1.142 1.00 61.52 H new ATOM 0 HB3 MET A 24 -7.069 2.935 -2.623 1.00 61.52 H new ATOM 0 HG2 MET A 24 -9.711 2.824 -2.410 1.00 51.10 H new ATOM 0 HG3 MET A 24 -9.359 2.487 -0.727 1.00 51.10 H new ATOM 0 HE1 MET A 24 -8.681 5.796 0.803 1.00 50.13 H new ATOM 0 HE2 MET A 24 -9.786 4.401 0.787 1.00 50.13 H new ATOM 0 HE3 MET A 24 -8.029 4.142 0.886 1.00 50.13 H new ATOM 419 N GLN A 25 -10.228 0.279 -2.595 1.00 52.23 N ATOM 420 CA GLN A 25 -11.335 -0.481 -2.027 1.00 10.12 C ATOM 421 C GLN A 25 -11.338 -1.913 -2.551 1.00 22.11 C ATOM 422 O GLN A 25 -11.779 -2.835 -1.865 1.00 30.32 O ATOM 423 CB GLN A 25 -12.667 0.197 -2.353 1.00 32.42 C ATOM 424 CG GLN A 25 -13.108 1.207 -1.306 1.00 42.44 C ATOM 425 CD GLN A 25 -14.454 1.827 -1.624 1.00 53.11 C ATOM 426 OE1 GLN A 25 -15.164 1.372 -2.522 1.00 3.11 O ATOM 427 NE2 GLN A 25 -14.814 2.872 -0.887 1.00 74.53 N ATOM 0 H GLN A 25 -10.498 0.932 -3.331 1.00 52.23 H new ATOM 0 HA GLN A 25 -11.205 -0.510 -0.945 1.00 10.12 H new ATOM 0 HB2 GLN A 25 -12.583 0.699 -3.317 1.00 32.42 H new ATOM 0 HB3 GLN A 25 -13.438 -0.566 -2.457 1.00 32.42 H new ATOM 0 HG2 GLN A 25 -13.158 0.718 -0.333 1.00 42.44 H new ATOM 0 HG3 GLN A 25 -12.359 1.995 -1.228 1.00 42.44 H new ATOM 0 HE21 GLN A 25 -14.195 3.216 -0.153 1.00 74.53 H new ATOM 0 HE22 GLN A 25 -15.710 3.330 -1.055 1.00 74.53 H new ATOM 436 N PHE A 26 -10.843 -2.092 -3.771 1.00 62.41 N ATOM 437 CA PHE A 26 -10.789 -3.413 -4.388 1.00 54.40 C ATOM 438 C PHE A 26 -9.676 -4.255 -3.774 1.00 24.54 C ATOM 439 O PHE A 26 -9.784 -5.479 -3.688 1.00 71.11 O ATOM 440 CB PHE A 26 -10.574 -3.285 -5.898 1.00 32.25 C ATOM 441 CG PHE A 26 -11.761 -2.723 -6.627 1.00 21.31 C ATOM 442 CD1 PHE A 26 -13.038 -3.195 -6.367 1.00 5.43 C ATOM 443 CD2 PHE A 26 -11.600 -1.724 -7.573 1.00 64.02 C ATOM 444 CE1 PHE A 26 -14.132 -2.680 -7.036 1.00 2.52 C ATOM 445 CE2 PHE A 26 -12.690 -1.205 -8.245 1.00 51.20 C ATOM 446 CZ PHE A 26 -13.958 -1.684 -7.977 1.00 4.00 C ATOM 0 H PHE A 26 -10.474 -1.340 -4.352 1.00 62.41 H new ATOM 0 HA PHE A 26 -11.741 -3.912 -4.204 1.00 54.40 H new ATOM 0 HB2 PHE A 26 -9.710 -2.647 -6.081 1.00 32.25 H new ATOM 0 HB3 PHE A 26 -10.338 -4.267 -6.308 1.00 32.25 H new ATOM 0 HD1 PHE A 26 -13.180 -3.974 -5.633 1.00 5.43 H new ATOM 0 HD2 PHE A 26 -10.611 -1.346 -7.788 1.00 64.02 H new ATOM 0 HE1 PHE A 26 -15.122 -3.056 -6.823 1.00 2.52 H new ATOM 0 HE2 PHE A 26 -12.551 -0.425 -8.979 1.00 51.20 H new ATOM 0 HZ PHE A 26 -14.811 -1.281 -8.502 1.00 4.00 H new ATOM 456 N ILE A 27 -8.606 -3.592 -3.348 1.00 10.00 N ATOM 457 CA ILE A 27 -7.473 -4.279 -2.741 1.00 62.22 C ATOM 458 C ILE A 27 -7.893 -5.021 -1.476 1.00 45.45 C ATOM 459 O ILE A 27 -7.620 -6.210 -1.322 1.00 62.32 O ATOM 460 CB ILE A 27 -6.339 -3.297 -2.394 1.00 44.24 C ATOM 461 CG1 ILE A 27 -5.872 -2.558 -3.651 1.00 33.14 C ATOM 462 CG2 ILE A 27 -5.177 -4.036 -1.746 1.00 55.12 C ATOM 463 CD1 ILE A 27 -5.084 -1.301 -3.355 1.00 30.41 C ATOM 0 H ILE A 27 -8.500 -2.580 -3.412 1.00 10.00 H new ATOM 0 HA ILE A 27 -7.109 -4.997 -3.476 1.00 62.22 H new ATOM 0 HB ILE A 27 -6.719 -2.563 -1.683 1.00 44.24 H new ATOM 0 HG12 ILE A 27 -5.257 -3.230 -4.250 1.00 33.14 H new ATOM 0 HG13 ILE A 27 -6.742 -2.298 -4.254 1.00 33.14 H new ATOM 0 HG21 ILE A 27 -4.384 -3.328 -1.507 1.00 55.12 H new ATOM 0 HG22 ILE A 27 -5.519 -4.521 -0.831 1.00 55.12 H new ATOM 0 HG23 ILE A 27 -4.795 -4.789 -2.435 1.00 55.12 H new ATOM 0 HD11 ILE A 27 -4.786 -0.830 -4.291 1.00 30.41 H new ATOM 0 HD12 ILE A 27 -5.703 -0.610 -2.782 1.00 30.41 H new ATOM 0 HD13 ILE A 27 -4.195 -1.556 -2.778 1.00 30.41 H new ATOM 475 N GLY A 28 -8.560 -4.309 -0.573 1.00 51.44 N ATOM 476 CA GLY A 28 -9.009 -4.916 0.666 1.00 43.21 C ATOM 477 C GLY A 28 -9.983 -6.054 0.435 1.00 52.44 C ATOM 478 O GLY A 28 -10.185 -6.893 1.311 1.00 32.32 O ATOM 0 H GLY A 28 -8.797 -3.323 -0.678 1.00 51.44 H new ATOM 0 HA2 GLY A 28 -8.146 -5.287 1.219 1.00 43.21 H new ATOM 0 HA3 GLY A 28 -9.483 -4.157 1.288 1.00 43.21 H new ATOM 482 N GLN A 29 -10.589 -6.080 -0.748 1.00 35.21 N ATOM 483 CA GLN A 29 -11.550 -7.123 -1.090 1.00 10.50 C ATOM 484 C GLN A 29 -10.837 -8.400 -1.521 1.00 22.05 C ATOM 485 O GLN A 29 -11.374 -9.499 -1.385 1.00 2.41 O ATOM 486 CB GLN A 29 -12.480 -6.642 -2.206 1.00 24.51 C ATOM 487 CG GLN A 29 -13.367 -7.739 -2.773 1.00 23.23 C ATOM 488 CD GLN A 29 -14.325 -8.305 -1.743 1.00 53.34 C ATOM 489 OE1 GLN A 29 -14.669 -7.639 -0.766 1.00 51.34 O ATOM 490 NE2 GLN A 29 -14.763 -9.540 -1.957 1.00 40.04 N ATOM 0 H GLN A 29 -10.432 -5.392 -1.485 1.00 35.21 H new ATOM 0 HA GLN A 29 -12.142 -7.342 -0.202 1.00 10.50 H new ATOM 0 HB2 GLN A 29 -13.109 -5.839 -1.822 1.00 24.51 H new ATOM 0 HB3 GLN A 29 -11.879 -6.219 -3.011 1.00 24.51 H new ATOM 0 HG2 GLN A 29 -13.936 -7.343 -3.614 1.00 23.23 H new ATOM 0 HG3 GLN A 29 -12.741 -8.542 -3.162 1.00 23.23 H new ATOM 0 HE21 GLN A 29 -14.452 -10.056 -2.780 1.00 40.04 H new ATOM 0 HE22 GLN A 29 -15.411 -9.973 -1.298 1.00 40.04 H new ATOM 499 N GLY A 30 -9.623 -8.248 -2.041 1.00 3.31 N ATOM 500 CA GLY A 30 -8.856 -9.397 -2.484 1.00 20.51 C ATOM 501 C GLY A 30 -8.789 -9.503 -3.995 1.00 13.34 C ATOM 502 O GLY A 30 -8.636 -10.595 -4.541 1.00 75.11 O ATOM 0 H GLY A 30 -9.157 -7.349 -2.163 1.00 3.31 H new ATOM 0 HA2 GLY A 30 -7.845 -9.331 -2.082 1.00 20.51 H new ATOM 0 HA3 GLY A 30 -9.302 -10.305 -2.079 1.00 20.51 H new ATOM 506 N TRP A 31 -8.906 -8.366 -4.671 1.00 4.43 N ATOM 507 CA TRP A 31 -8.859 -8.335 -6.128 1.00 74.02 C ATOM 508 C TRP A 31 -7.419 -8.356 -6.628 1.00 0.53 C ATOM 509 O TRP A 31 -6.566 -7.624 -6.124 1.00 43.03 O ATOM 510 CB TRP A 31 -9.578 -7.092 -6.656 1.00 5.12 C ATOM 511 CG TRP A 31 -11.067 -7.248 -6.718 1.00 41.20 C ATOM 512 CD1 TRP A 31 -11.836 -8.085 -5.961 1.00 4.12 C ATOM 513 CD2 TRP A 31 -11.966 -6.549 -7.586 1.00 31.12 C ATOM 514 NE1 TRP A 31 -13.159 -7.949 -6.306 1.00 3.34 N ATOM 515 CE2 TRP A 31 -13.265 -7.012 -7.299 1.00 74.04 C ATOM 516 CE3 TRP A 31 -11.801 -5.576 -8.575 1.00 63.21 C ATOM 517 CZ2 TRP A 31 -14.389 -6.535 -7.968 1.00 74.14 C ATOM 518 CZ3 TRP A 31 -12.917 -5.104 -9.238 1.00 73.13 C ATOM 519 CH2 TRP A 31 -14.198 -5.583 -8.932 1.00 52.14 C ATOM 0 H TRP A 31 -9.034 -7.454 -4.234 1.00 4.43 H new ATOM 0 HA TRP A 31 -9.365 -9.225 -6.501 1.00 74.02 H new ATOM 0 HB2 TRP A 31 -9.335 -6.242 -6.018 1.00 5.12 H new ATOM 0 HB3 TRP A 31 -9.202 -6.860 -7.653 1.00 5.12 H new ATOM 0 HD1 TRP A 31 -11.460 -8.755 -5.203 1.00 4.12 H new ATOM 0 HE1 TRP A 31 -13.936 -8.463 -5.890 1.00 3.34 H new ATOM 0 HE3 TRP A 31 -10.818 -5.200 -8.817 1.00 63.21 H new ATOM 0 HZ2 TRP A 31 -15.377 -6.903 -7.734 1.00 74.14 H new ATOM 0 HZ3 TRP A 31 -12.800 -4.353 -10.005 1.00 73.13 H new ATOM 0 HH2 TRP A 31 -15.051 -5.193 -9.468 1.00 52.14 H new ATOM 530 N THR A 32 -7.153 -9.198 -7.621 1.00 54.03 N ATOM 531 CA THR A 32 -5.816 -9.314 -8.188 1.00 63.01 C ATOM 532 C THR A 32 -5.496 -8.127 -9.090 1.00 22.32 C ATOM 533 O THR A 32 -6.354 -7.284 -9.349 1.00 15.52 O ATOM 534 CB THR A 32 -5.659 -10.616 -8.997 1.00 12.43 C ATOM 535 OG1 THR A 32 -6.486 -10.569 -10.165 1.00 32.12 O ATOM 536 CG2 THR A 32 -6.032 -11.825 -8.153 1.00 32.11 C ATOM 0 H THR A 32 -7.847 -9.810 -8.050 1.00 54.03 H new ATOM 0 HA THR A 32 -5.118 -9.329 -7.351 1.00 63.01 H new ATOM 0 HB THR A 32 -4.615 -10.710 -9.295 1.00 12.43 H new ATOM 0 HG1 THR A 32 -6.380 -11.399 -10.675 1.00 32.12 H new ATOM 0 HG21 THR A 32 -5.913 -12.733 -8.745 1.00 32.11 H new ATOM 0 HG22 THR A 32 -5.381 -11.874 -7.280 1.00 32.11 H new ATOM 0 HG23 THR A 32 -7.069 -11.736 -7.829 1.00 32.11 H new ATOM 544 N ILE A 33 -4.257 -8.069 -9.566 1.00 4.14 N ATOM 545 CA ILE A 33 -3.825 -6.986 -10.440 1.00 41.23 C ATOM 546 C ILE A 33 -4.665 -6.939 -11.712 1.00 44.43 C ATOM 547 O ILE A 33 -4.939 -5.864 -12.248 1.00 22.42 O ATOM 548 CB ILE A 33 -2.340 -7.130 -10.824 1.00 12.43 C ATOM 549 CG1 ILE A 33 -1.466 -7.151 -9.568 1.00 34.21 C ATOM 550 CG2 ILE A 33 -1.920 -5.997 -11.749 1.00 30.04 C ATOM 551 CD1 ILE A 33 -0.077 -7.698 -9.808 1.00 62.31 C ATOM 0 H ILE A 33 -3.535 -8.759 -9.361 1.00 4.14 H new ATOM 0 HA ILE A 33 -3.959 -6.058 -9.883 1.00 41.23 H new ATOM 0 HB ILE A 33 -2.206 -8.074 -11.353 1.00 12.43 H new ATOM 0 HG12 ILE A 33 -1.386 -6.138 -9.174 1.00 34.21 H new ATOM 0 HG13 ILE A 33 -1.957 -7.752 -8.803 1.00 34.21 H new ATOM 0 HG21 ILE A 33 -0.868 -6.112 -12.012 1.00 30.04 H new ATOM 0 HG22 ILE A 33 -2.525 -6.024 -12.655 1.00 30.04 H new ATOM 0 HG23 ILE A 33 -2.065 -5.042 -11.244 1.00 30.04 H new ATOM 0 HD11 ILE A 33 0.486 -7.683 -8.875 1.00 62.31 H new ATOM 0 HD12 ILE A 33 -0.148 -8.723 -10.173 1.00 62.31 H new ATOM 0 HD13 ILE A 33 0.433 -7.083 -10.549 1.00 62.31 H new ATOM 563 N ASP A 34 -5.071 -8.110 -12.190 1.00 14.53 N ATOM 564 CA ASP A 34 -5.883 -8.202 -13.398 1.00 31.44 C ATOM 565 C ASP A 34 -7.299 -7.697 -13.141 1.00 13.30 C ATOM 566 O ASP A 34 -7.900 -7.047 -13.996 1.00 12.10 O ATOM 567 CB ASP A 34 -5.927 -9.647 -13.898 1.00 51.14 C ATOM 568 CG ASP A 34 -4.685 -10.026 -14.681 1.00 74.32 C ATOM 569 OD1 ASP A 34 -4.296 -9.257 -15.585 1.00 32.44 O ATOM 570 OD2 ASP A 34 -4.103 -11.093 -14.391 1.00 54.31 O ATOM 0 H ASP A 34 -4.851 -9.008 -11.760 1.00 14.53 H new ATOM 0 HA ASP A 34 -5.426 -7.574 -14.163 1.00 31.44 H new ATOM 0 HB2 ASP A 34 -6.036 -10.320 -13.047 1.00 51.14 H new ATOM 0 HB3 ASP A 34 -6.806 -9.784 -14.528 1.00 51.14 H new ATOM 575 N GLN A 35 -7.826 -8.001 -11.959 1.00 4.40 N ATOM 576 CA GLN A 35 -9.172 -7.578 -11.591 1.00 42.03 C ATOM 577 C GLN A 35 -9.347 -6.077 -11.799 1.00 21.24 C ATOM 578 O GLN A 35 -10.268 -5.640 -12.489 1.00 43.42 O ATOM 579 CB GLN A 35 -9.463 -7.941 -10.134 1.00 40.02 C ATOM 580 CG GLN A 35 -10.175 -9.274 -9.970 1.00 24.22 C ATOM 581 CD GLN A 35 -9.281 -10.456 -10.289 1.00 64.10 C ATOM 582 OE1 GLN A 35 -8.772 -10.581 -11.403 1.00 65.22 O ATOM 583 NE2 GLN A 35 -9.084 -11.332 -9.310 1.00 55.32 N ATOM 0 H GLN A 35 -7.341 -8.538 -11.240 1.00 4.40 H new ATOM 0 HA GLN A 35 -9.879 -8.100 -12.236 1.00 42.03 H new ATOM 0 HB2 GLN A 35 -8.524 -7.969 -9.581 1.00 40.02 H new ATOM 0 HB3 GLN A 35 -10.073 -7.156 -9.687 1.00 40.02 H new ATOM 0 HG2 GLN A 35 -10.538 -9.364 -8.946 1.00 24.22 H new ATOM 0 HG3 GLN A 35 -11.049 -9.298 -10.622 1.00 24.22 H new ATOM 0 HE21 GLN A 35 -9.526 -11.189 -8.402 1.00 55.32 H new ATOM 0 HE22 GLN A 35 -8.491 -12.147 -9.467 1.00 55.32 H new ATOM 592 N ILE A 36 -8.458 -5.294 -11.196 1.00 73.23 N ATOM 593 CA ILE A 36 -8.515 -3.843 -11.316 1.00 2.40 C ATOM 594 C ILE A 36 -8.073 -3.388 -12.703 1.00 5.44 C ATOM 595 O ILE A 36 -8.738 -2.572 -13.340 1.00 3.22 O ATOM 596 CB ILE A 36 -7.633 -3.156 -10.257 1.00 5.31 C ATOM 597 CG1 ILE A 36 -8.083 -3.554 -8.850 1.00 10.00 C ATOM 598 CG2 ILE A 36 -7.681 -1.645 -10.427 1.00 1.55 C ATOM 599 CD1 ILE A 36 -7.372 -4.776 -8.311 1.00 55.22 C ATOM 0 H ILE A 36 -7.691 -5.640 -10.620 1.00 73.23 H new ATOM 0 HA ILE A 36 -9.554 -3.553 -11.156 1.00 2.40 H new ATOM 0 HB ILE A 36 -6.603 -3.485 -10.395 1.00 5.31 H new ATOM 0 HG12 ILE A 36 -7.914 -2.717 -8.173 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -9.156 -3.743 -8.861 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -7.053 -1.174 -9.671 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -7.317 -1.379 -11.419 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -8.708 -1.298 -10.312 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -7.741 -5.000 -7.310 1.00 55.22 H new ATOM 0 HD12 ILE A 36 -7.562 -5.626 -8.966 1.00 55.22 H new ATOM 0 HD13 ILE A 36 -6.300 -4.584 -8.268 1.00 55.22 H new ATOM 611 N GLU A 37 -6.946 -3.923 -13.164 1.00 14.32 N ATOM 612 CA GLU A 37 -6.416 -3.572 -14.476 1.00 52.21 C ATOM 613 C GLU A 37 -7.475 -3.759 -15.559 1.00 13.14 C ATOM 614 O GLU A 37 -7.462 -3.074 -16.582 1.00 12.24 O ATOM 615 CB GLU A 37 -5.186 -4.423 -14.798 1.00 72.01 C ATOM 616 CG GLU A 37 -3.911 -3.924 -14.140 1.00 11.43 C ATOM 617 CD GLU A 37 -3.454 -2.587 -14.692 1.00 34.15 C ATOM 618 OE1 GLU A 37 -4.074 -2.104 -15.663 1.00 25.22 O ATOM 619 OE2 GLU A 37 -2.479 -2.024 -14.153 1.00 25.41 O ATOM 0 H GLU A 37 -6.384 -4.600 -12.649 1.00 14.32 H new ATOM 0 HA GLU A 37 -6.126 -2.521 -14.453 1.00 52.21 H new ATOM 0 HB2 GLU A 37 -5.371 -5.449 -14.480 1.00 72.01 H new ATOM 0 HB3 GLU A 37 -5.043 -4.445 -15.878 1.00 72.01 H new ATOM 0 HG2 GLU A 37 -4.072 -3.833 -13.066 1.00 11.43 H new ATOM 0 HG3 GLU A 37 -3.121 -4.661 -14.282 1.00 11.43 H new ATOM 626 N LYS A 38 -8.392 -4.692 -15.326 1.00 60.20 N ATOM 627 CA LYS A 38 -9.460 -4.971 -16.279 1.00 43.01 C ATOM 628 C LYS A 38 -10.746 -4.255 -15.880 1.00 41.30 C ATOM 629 O LYS A 38 -11.594 -3.966 -16.724 1.00 60.13 O ATOM 630 CB LYS A 38 -9.710 -6.478 -16.370 1.00 23.03 C ATOM 631 CG LYS A 38 -8.523 -7.260 -16.906 1.00 33.31 C ATOM 632 CD LYS A 38 -8.352 -7.058 -18.402 1.00 41.50 C ATOM 633 CE LYS A 38 -9.172 -8.061 -19.198 1.00 63.40 C ATOM 634 NZ LYS A 38 -8.645 -9.447 -19.054 1.00 3.34 N ATOM 0 H LYS A 38 -8.417 -5.268 -14.485 1.00 60.20 H new ATOM 0 HA LYS A 38 -9.147 -4.601 -17.255 1.00 43.01 H new ATOM 0 HB2 LYS A 38 -9.966 -6.856 -15.380 1.00 23.03 H new ATOM 0 HB3 LYS A 38 -10.572 -6.657 -17.012 1.00 23.03 H new ATOM 0 HG2 LYS A 38 -7.616 -6.946 -16.390 1.00 33.31 H new ATOM 0 HG3 LYS A 38 -8.659 -8.321 -16.694 1.00 33.31 H new ATOM 0 HD2 LYS A 38 -8.654 -6.046 -18.670 1.00 41.50 H new ATOM 0 HD3 LYS A 38 -7.299 -7.157 -18.665 1.00 41.50 H new ATOM 0 HE2 LYS A 38 -10.209 -8.030 -18.863 1.00 63.40 H new ATOM 0 HE3 LYS A 38 -9.169 -7.779 -20.251 1.00 63.40 H new ATOM 0 HZ1 LYS A 38 -8.961 -10.024 -19.859 1.00 3.34 H new ATOM 0 HZ2 LYS A 38 -7.606 -9.423 -19.033 1.00 3.34 H new ATOM 0 HZ3 LYS A 38 -9.000 -9.863 -18.169 1.00 3.34 H new ATOM 648 N TRP A 39 -10.883 -3.970 -14.590 1.00 50.12 N ATOM 649 CA TRP A 39 -12.066 -3.286 -14.080 1.00 41.53 C ATOM 650 C TRP A 39 -12.042 -1.807 -14.452 1.00 2.03 C ATOM 651 O TRP A 39 -13.085 -1.203 -14.704 1.00 13.13 O ATOM 652 CB TRP A 39 -12.155 -3.441 -12.561 1.00 72.13 C ATOM 653 CG TRP A 39 -13.286 -2.670 -11.951 1.00 33.32 C ATOM 654 CD1 TRP A 39 -14.508 -3.159 -11.585 1.00 22.13 C ATOM 655 CD2 TRP A 39 -13.301 -1.273 -11.637 1.00 64.33 C ATOM 656 NE1 TRP A 39 -15.281 -2.150 -11.063 1.00 23.04 N ATOM 657 CE2 TRP A 39 -14.563 -0.984 -11.083 1.00 3.30 C ATOM 658 CE3 TRP A 39 -12.370 -0.240 -11.769 1.00 4.41 C ATOM 659 CZ2 TRP A 39 -14.915 0.296 -10.663 1.00 50.21 C ATOM 660 CZ3 TRP A 39 -12.721 1.030 -11.352 1.00 41.21 C ATOM 661 CH2 TRP A 39 -13.984 1.289 -10.804 1.00 11.31 C ATOM 0 H TRP A 39 -10.190 -4.202 -13.878 1.00 50.12 H new ATOM 0 HA TRP A 39 -12.944 -3.742 -14.537 1.00 41.53 H new ATOM 0 HB2 TRP A 39 -12.271 -4.497 -12.317 1.00 72.13 H new ATOM 0 HB3 TRP A 39 -11.217 -3.112 -12.114 1.00 72.13 H new ATOM 0 HD1 TRP A 39 -14.821 -4.187 -11.690 1.00 22.13 H new ATOM 0 HE1 TRP A 39 -16.235 -2.253 -10.717 1.00 23.04 H new ATOM 0 HE3 TRP A 39 -11.394 -0.430 -12.189 1.00 4.41 H new ATOM 0 HZ2 TRP A 39 -15.888 0.498 -10.241 1.00 50.21 H new ATOM 0 HZ3 TRP A 39 -12.009 1.837 -11.450 1.00 41.21 H new ATOM 0 HH2 TRP A 39 -14.228 2.292 -10.487 1.00 11.31 H new ATOM 672 N LEU A 40 -10.846 -1.229 -14.484 1.00 71.13 N ATOM 673 CA LEU A 40 -10.687 0.180 -14.826 1.00 4.23 C ATOM 674 C LEU A 40 -10.571 0.365 -16.335 1.00 42.14 C ATOM 675 O LEU A 40 -11.189 1.260 -16.912 1.00 11.33 O ATOM 676 CB LEU A 40 -9.450 0.756 -14.134 1.00 10.24 C ATOM 677 CG LEU A 40 -9.071 2.187 -14.518 1.00 32.05 C ATOM 678 CD1 LEU A 40 -10.272 3.110 -14.387 1.00 54.42 C ATOM 679 CD2 LEU A 40 -7.919 2.683 -13.656 1.00 61.02 C ATOM 0 H LEU A 40 -9.973 -1.714 -14.277 1.00 71.13 H new ATOM 0 HA LEU A 40 -11.572 0.714 -14.480 1.00 4.23 H new ATOM 0 HB2 LEU A 40 -9.612 0.721 -13.057 1.00 10.24 H new ATOM 0 HB3 LEU A 40 -8.602 0.106 -14.350 1.00 10.24 H new ATOM 0 HG LEU A 40 -8.748 2.190 -15.559 1.00 32.05 H new ATOM 0 HD11 LEU A 40 -9.984 4.124 -14.664 1.00 54.42 H new ATOM 0 HD12 LEU A 40 -11.069 2.766 -15.047 1.00 54.42 H new ATOM 0 HD13 LEU A 40 -10.626 3.103 -13.356 1.00 54.42 H new ATOM 0 HD21 LEU A 40 -7.663 3.703 -13.943 1.00 61.02 H new ATOM 0 HD22 LEU A 40 -8.215 2.665 -12.607 1.00 61.02 H new ATOM 0 HD23 LEU A 40 -7.053 2.037 -13.800 1.00 61.02 H new ATOM 691 N LYS A 41 -9.776 -0.489 -16.971 1.00 51.15 N ATOM 692 CA LYS A 41 -9.581 -0.423 -18.415 1.00 30.41 C ATOM 693 C LYS A 41 -10.920 -0.418 -19.145 1.00 52.33 C ATOM 694 O LYS A 41 -11.047 0.161 -20.224 1.00 42.23 O ATOM 695 CB LYS A 41 -8.734 -1.606 -18.890 1.00 61.10 C ATOM 696 CG LYS A 41 -7.241 -1.326 -18.885 1.00 31.14 C ATOM 697 CD LYS A 41 -6.753 -0.879 -20.252 1.00 44.31 C ATOM 698 CE LYS A 41 -6.754 0.637 -20.376 1.00 2.31 C ATOM 699 NZ LYS A 41 -5.718 1.265 -19.510 1.00 11.34 N ATOM 0 H LYS A 41 -9.256 -1.235 -16.509 1.00 51.15 H new ATOM 0 HA LYS A 41 -9.059 0.506 -18.644 1.00 30.41 H new ATOM 0 HB2 LYS A 41 -8.936 -2.466 -18.252 1.00 61.10 H new ATOM 0 HB3 LYS A 41 -9.041 -1.879 -19.900 1.00 61.10 H new ATOM 0 HG2 LYS A 41 -7.017 -0.555 -18.148 1.00 31.14 H new ATOM 0 HG3 LYS A 41 -6.703 -2.224 -18.581 1.00 31.14 H new ATOM 0 HD2 LYS A 41 -5.745 -1.258 -20.422 1.00 44.31 H new ATOM 0 HD3 LYS A 41 -7.390 -1.309 -21.025 1.00 44.31 H new ATOM 0 HE2 LYS A 41 -6.577 0.917 -21.415 1.00 2.31 H new ATOM 0 HE3 LYS A 41 -7.737 1.023 -20.105 1.00 2.31 H new ATOM 0 HZ1 LYS A 41 -5.476 2.205 -19.884 1.00 11.34 H new ATOM 0 HZ2 LYS A 41 -6.087 1.362 -18.542 1.00 11.34 H new ATOM 0 HZ3 LYS A 41 -4.867 0.667 -19.498 1.00 11.34 H new ATOM 713 N ARG A 42 -11.917 -1.064 -18.549 1.00 63.34 N ATOM 714 CA ARG A 42 -13.246 -1.133 -19.144 1.00 33.14 C ATOM 715 C ARG A 42 -14.152 -0.044 -18.576 1.00 73.24 C ATOM 716 O ARG A 42 -15.098 0.396 -19.232 1.00 25.51 O ATOM 717 CB ARG A 42 -13.868 -2.509 -18.896 1.00 51.24 C ATOM 718 CG ARG A 42 -15.106 -2.777 -19.737 1.00 21.55 C ATOM 719 CD ARG A 42 -15.922 -3.930 -19.173 1.00 32.10 C ATOM 720 NE ARG A 42 -16.831 -4.495 -20.167 1.00 42.11 N ATOM 721 CZ ARG A 42 -17.476 -5.644 -20.004 1.00 33.31 C ATOM 722 NH1 ARG A 42 -17.314 -6.347 -18.891 1.00 71.34 N ATOM 723 NH2 ARG A 42 -18.286 -6.093 -20.954 1.00 54.54 N ATOM 0 H ARG A 42 -11.829 -1.547 -17.655 1.00 63.34 H new ATOM 0 HA ARG A 42 -13.145 -0.975 -20.218 1.00 33.14 H new ATOM 0 HB2 ARG A 42 -13.124 -3.278 -19.104 1.00 51.24 H new ATOM 0 HB3 ARG A 42 -14.129 -2.596 -17.841 1.00 51.24 H new ATOM 0 HG2 ARG A 42 -15.722 -1.879 -19.777 1.00 21.55 H new ATOM 0 HG3 ARG A 42 -14.810 -3.006 -20.761 1.00 21.55 H new ATOM 0 HD2 ARG A 42 -15.249 -4.708 -18.813 1.00 32.10 H new ATOM 0 HD3 ARG A 42 -16.495 -3.582 -18.314 1.00 32.10 H new ATOM 0 HE ARG A 42 -16.978 -3.978 -21.034 1.00 42.11 H new ATOM 0 HH11 ARG A 42 -16.693 -6.005 -18.158 1.00 71.34 H new ATOM 0 HH12 ARG A 42 -17.811 -7.229 -18.768 1.00 71.34 H new ATOM 0 HH21 ARG A 42 -18.414 -5.555 -21.811 1.00 54.54 H new ATOM 0 HH22 ARG A 42 -18.781 -6.976 -20.827 1.00 54.54 H new ATOM 737 N HIS A 43 -13.857 0.386 -17.354 1.00 15.33 N ATOM 738 CA HIS A 43 -14.645 1.424 -16.698 1.00 34.00 C ATOM 739 C HIS A 43 -13.755 2.577 -16.245 1.00 11.23 C ATOM 740 O HIS A 43 -14.183 3.438 -15.475 1.00 44.20 O ATOM 741 CB HIS A 43 -15.397 0.843 -15.500 1.00 25.22 C ATOM 742 CG HIS A 43 -16.646 1.593 -15.155 1.00 75.44 C ATOM 743 ND1 HIS A 43 -16.858 2.179 -13.925 1.00 62.42 N ATOM 744 CD2 HIS A 43 -17.754 1.852 -15.889 1.00 61.02 C ATOM 745 CE1 HIS A 43 -18.042 2.764 -13.917 1.00 1.44 C ATOM 746 NE2 HIS A 43 -18.606 2.581 -15.097 1.00 1.32 N ATOM 0 H HIS A 43 -13.079 0.032 -16.798 1.00 15.33 H new ATOM 0 HA HIS A 43 -15.367 1.807 -17.419 1.00 34.00 H new ATOM 0 HB2 HIS A 43 -15.653 -0.195 -15.711 1.00 25.22 H new ATOM 0 HB3 HIS A 43 -14.735 0.838 -14.634 1.00 25.22 H new ATOM 0 HD2 HIS A 43 -17.934 1.543 -16.908 1.00 61.02 H new ATOM 0 HE1 HIS A 43 -18.476 3.301 -13.086 1.00 1.44 H new ATOM 0 HE2 HIS A 43 -19.525 2.925 -15.375 1.00 1.32 H new TER 754 HIS A 43