USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=4 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= -0.435 USER MOD Set 1.2: A 35 GLN : amide:sc= -1.47 K(o=-1.9,f=-0.91!) USER MOD Set 2.1: A 20 TYR OH : rot 180:sc= -0.284 USER MOD Set 2.2: A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 166:sc=-0.00634 (180deg=-0.139) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0327) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.0217 K(o=-0.022,f=-0.68) USER MOD Single : A 25 GLN : amide:sc= -0.261 K(o=-0.26,f=-3.2!) USER MOD Single : A 29 GLN : amide:sc=-0.000679 X(o=-0.00068,f=-0.21) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.0295 X(o=-0.03,f=-0.28) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 -1.727 0.693 0.101 1.00 72.41 N HETATM 2 CN FME A 1 -2.113 -0.117 1.157 1.00 4.14 C HETATM 3 O1 FME A 1 -1.341 -0.611 1.945 1.00 21.03 O HETATM 4 CA FME A 1 -0.321 1.164 0.107 1.00 31.13 C HETATM 5 CB FME A 1 0.005 2.000 1.366 1.00 15.30 C HETATM 6 CG FME A 1 1.142 3.023 1.181 1.00 75.14 C HETATM 7 SD FME A 1 0.846 4.443 2.288 1.00 43.43 S HETATM 8 CE FME A 1 2.127 4.073 3.519 1.00 2.43 C HETATM 9 C FME A 1 0.682 0.054 -0.203 1.00 5.25 C HETATM 10 O FME A 1 1.487 -0.347 0.637 1.00 33.15 O HETATM 0 HG3 FME A 1 2.104 2.563 1.407 1.00 75.14 H new HETATM 0 HG2 FME A 1 1.184 3.356 0.144 1.00 75.14 H new HETATM 0 HE3 FME A 1 2.114 4.835 4.298 1.00 2.43 H new HETATM 0 HE2 FME A 1 1.933 3.097 3.964 1.00 2.43 H new HETATM 0 HE1 FME A 1 3.104 4.064 3.036 1.00 2.43 H new HETATM 0 HCN FME A 1 -3.176 -0.321 1.285 1.00 4.14 H new HETATM 0 HB3 FME A 1 -0.895 2.530 1.677 1.00 15.30 H new HETATM 0 HB2 FME A 1 0.272 1.322 2.177 1.00 15.30 H new HETATM 0 HA FME A 1 -0.210 1.856 -0.728 1.00 31.13 H new HETATM 0 H FME A 1 -2.376 0.952 -0.642 1.00 72.41 H new ATOM 20 N GLY A 2 0.635 -0.421 -1.443 1.00 61.15 N ATOM 21 CA GLY A 2 1.552 -1.460 -1.875 1.00 74.14 C ATOM 22 C GLY A 2 0.990 -2.294 -3.010 1.00 34.14 C ATOM 23 O GLY A 2 1.629 -2.451 -4.049 1.00 51.14 O ATOM 0 H GLY A 2 -0.022 -0.105 -2.157 1.00 61.15 H new ATOM 0 HA2 GLY A 2 2.489 -1.004 -2.193 1.00 74.14 H new ATOM 0 HA3 GLY A 2 1.784 -2.110 -1.031 1.00 74.14 H new ATOM 27 N ALA A 3 -0.209 -2.832 -2.809 1.00 40.00 N ATOM 28 CA ALA A 3 -0.857 -3.654 -3.823 1.00 62.14 C ATOM 29 C ALA A 3 -1.287 -2.812 -5.020 1.00 34.13 C ATOM 30 O ALA A 3 -1.297 -3.289 -6.155 1.00 21.11 O ATOM 31 CB ALA A 3 -2.054 -4.380 -3.228 1.00 71.55 C ATOM 0 H ALA A 3 -0.751 -2.713 -1.953 1.00 40.00 H new ATOM 0 HA ALA A 3 -0.135 -4.392 -4.172 1.00 62.14 H new ATOM 0 HB1 ALA A 3 -2.528 -4.990 -3.997 1.00 71.55 H new ATOM 0 HB2 ALA A 3 -1.722 -5.020 -2.410 1.00 71.55 H new ATOM 0 HB3 ALA A 3 -2.771 -3.651 -2.850 1.00 71.55 H new ATOM 37 N ILE A 4 -1.643 -1.559 -4.758 1.00 35.12 N ATOM 38 CA ILE A 4 -2.075 -0.651 -5.814 1.00 24.53 C ATOM 39 C ILE A 4 -0.937 -0.361 -6.787 1.00 54.12 C ATOM 40 O ILE A 4 -1.171 0.008 -7.938 1.00 22.22 O ATOM 41 CB ILE A 4 -2.593 0.679 -5.236 1.00 31.42 C ATOM 42 CG1 ILE A 4 -3.762 0.424 -4.282 1.00 12.20 C ATOM 43 CG2 ILE A 4 -3.013 1.616 -6.358 1.00 44.12 C ATOM 44 CD1 ILE A 4 -3.354 0.373 -2.826 1.00 52.33 C ATOM 0 H ILE A 4 -1.641 -1.149 -3.824 1.00 35.12 H new ATOM 0 HA ILE A 4 -2.887 -1.147 -6.345 1.00 24.53 H new ATOM 0 HB ILE A 4 -1.787 1.153 -4.675 1.00 31.42 H new ATOM 0 HG12 ILE A 4 -4.507 1.209 -4.415 1.00 12.20 H new ATOM 0 HG13 ILE A 4 -4.240 -0.518 -4.550 1.00 12.20 H new ATOM 0 HG21 ILE A 4 -3.377 2.552 -5.934 1.00 44.12 H new ATOM 0 HG22 ILE A 4 -2.158 1.818 -7.003 1.00 44.12 H new ATOM 0 HG23 ILE A 4 -3.806 1.150 -6.943 1.00 44.12 H new ATOM 0 HD11 ILE A 4 -4.233 0.189 -2.208 1.00 52.33 H new ATOM 0 HD12 ILE A 4 -2.632 -0.430 -2.678 1.00 52.33 H new ATOM 0 HD13 ILE A 4 -2.903 1.323 -2.541 1.00 52.33 H new ATOM 56 N ALA A 5 0.294 -0.531 -6.318 1.00 21.43 N ATOM 57 CA ALA A 5 1.468 -0.291 -7.148 1.00 21.34 C ATOM 58 C ALA A 5 1.367 -1.041 -8.472 1.00 20.14 C ATOM 59 O ALA A 5 1.662 -0.491 -9.533 1.00 13.11 O ATOM 60 CB ALA A 5 2.732 -0.697 -6.404 1.00 70.21 C ATOM 0 H ALA A 5 0.505 -0.834 -5.367 1.00 21.43 H new ATOM 0 HA ALA A 5 1.515 0.776 -7.368 1.00 21.34 H new ATOM 0 HB1 ALA A 5 3.601 -0.512 -7.035 1.00 70.21 H new ATOM 0 HB2 ALA A 5 2.818 -0.113 -5.488 1.00 70.21 H new ATOM 0 HB3 ALA A 5 2.683 -1.757 -6.155 1.00 70.21 H new ATOM 66 N LYS A 6 0.949 -2.301 -8.403 1.00 3.54 N ATOM 67 CA LYS A 6 0.808 -3.127 -9.596 1.00 5.15 C ATOM 68 C LYS A 6 -0.080 -2.443 -10.630 1.00 4.42 C ATOM 69 O LYS A 6 0.120 -2.599 -11.835 1.00 42.42 O ATOM 70 CB LYS A 6 0.223 -4.493 -9.229 1.00 2.42 C ATOM 71 CG LYS A 6 1.021 -5.231 -8.168 1.00 34.02 C ATOM 72 CD LYS A 6 2.202 -5.971 -8.772 1.00 40.04 C ATOM 73 CE LYS A 6 3.303 -6.196 -7.747 1.00 52.21 C ATOM 74 NZ LYS A 6 4.171 -4.996 -7.594 1.00 5.02 N ATOM 0 H LYS A 6 0.702 -2.772 -7.533 1.00 3.54 H new ATOM 0 HA LYS A 6 1.798 -3.267 -10.030 1.00 5.15 H new ATOM 0 HB2 LYS A 6 -0.799 -4.358 -8.875 1.00 2.42 H new ATOM 0 HB3 LYS A 6 0.170 -5.109 -10.126 1.00 2.42 H new ATOM 0 HG2 LYS A 6 1.378 -4.522 -7.421 1.00 34.02 H new ATOM 0 HG3 LYS A 6 0.373 -5.939 -7.651 1.00 34.02 H new ATOM 0 HD2 LYS A 6 1.868 -6.931 -9.166 1.00 40.04 H new ATOM 0 HD3 LYS A 6 2.598 -5.402 -9.613 1.00 40.04 H new ATOM 0 HE2 LYS A 6 2.857 -6.447 -6.784 1.00 52.21 H new ATOM 0 HE3 LYS A 6 3.912 -7.048 -8.049 1.00 52.21 H new ATOM 0 HZ1 LYS A 6 4.909 -5.189 -6.887 1.00 5.02 H new ATOM 0 HZ2 LYS A 6 4.616 -4.771 -8.507 1.00 5.02 H new ATOM 0 HZ3 LYS A 6 3.595 -4.188 -7.281 1.00 5.02 H new ATOM 88 N LEU A 7 -1.059 -1.684 -10.152 1.00 15.52 N ATOM 89 CA LEU A 7 -1.978 -0.973 -11.035 1.00 63.45 C ATOM 90 C LEU A 7 -1.393 0.369 -11.463 1.00 13.12 C ATOM 91 O LEU A 7 -1.563 0.797 -12.605 1.00 33.04 O ATOM 92 CB LEU A 7 -3.323 -0.759 -10.339 1.00 42.35 C ATOM 93 CG LEU A 7 -3.794 -1.890 -9.426 1.00 21.45 C ATOM 94 CD1 LEU A 7 -4.997 -1.449 -8.606 1.00 63.32 C ATOM 95 CD2 LEU A 7 -4.128 -3.131 -10.241 1.00 41.24 C ATOM 0 H LEU A 7 -1.238 -1.545 -9.157 1.00 15.52 H new ATOM 0 HA LEU A 7 -2.131 -1.582 -11.926 1.00 63.45 H new ATOM 0 HB2 LEU A 7 -3.263 0.156 -9.749 1.00 42.35 H new ATOM 0 HB3 LEU A 7 -4.083 -0.596 -11.103 1.00 42.35 H new ATOM 0 HG LEU A 7 -2.984 -2.138 -8.740 1.00 21.45 H new ATOM 0 HD11 LEU A 7 -5.318 -2.268 -7.962 1.00 63.32 H new ATOM 0 HD12 LEU A 7 -4.724 -0.590 -7.993 1.00 63.32 H new ATOM 0 HD13 LEU A 7 -5.812 -1.173 -9.275 1.00 63.32 H new ATOM 0 HD21 LEU A 7 -4.462 -3.926 -9.574 1.00 41.24 H new ATOM 0 HD22 LEU A 7 -4.921 -2.897 -10.951 1.00 41.24 H new ATOM 0 HD23 LEU A 7 -3.241 -3.460 -10.782 1.00 41.24 H new ATOM 107 N VAL A 8 -0.702 1.029 -10.539 1.00 22.21 N ATOM 108 CA VAL A 8 -0.089 2.321 -10.821 1.00 2.44 C ATOM 109 C VAL A 8 1.111 2.170 -11.749 1.00 21.12 C ATOM 110 O VAL A 8 1.597 3.148 -12.317 1.00 35.32 O ATOM 111 CB VAL A 8 0.363 3.022 -9.526 1.00 10.53 C ATOM 112 CG1 VAL A 8 0.851 4.432 -9.824 1.00 21.12 C ATOM 113 CG2 VAL A 8 -0.769 3.045 -8.510 1.00 11.22 C ATOM 0 H VAL A 8 -0.553 0.690 -9.589 1.00 22.21 H new ATOM 0 HA VAL A 8 -0.848 2.931 -11.310 1.00 2.44 H new ATOM 0 HB VAL A 8 1.193 2.459 -9.099 1.00 10.53 H new ATOM 0 HG11 VAL A 8 1.166 4.911 -8.897 1.00 21.12 H new ATOM 0 HG12 VAL A 8 1.694 4.387 -10.514 1.00 21.12 H new ATOM 0 HG13 VAL A 8 0.043 5.009 -10.275 1.00 21.12 H new ATOM 0 HG21 VAL A 8 -0.432 3.544 -7.601 1.00 11.22 H new ATOM 0 HG22 VAL A 8 -1.620 3.584 -8.926 1.00 11.22 H new ATOM 0 HG23 VAL A 8 -1.067 2.023 -8.274 1.00 11.22 H new ATOM 123 N ALA A 9 1.585 0.937 -11.898 1.00 54.24 N ATOM 124 CA ALA A 9 2.726 0.657 -12.760 1.00 24.21 C ATOM 125 C ALA A 9 2.471 1.137 -14.184 1.00 54.43 C ATOM 126 O ALA A 9 3.407 1.394 -14.942 1.00 34.21 O ATOM 127 CB ALA A 9 3.041 -0.832 -12.752 1.00 11.25 C ATOM 0 H ALA A 9 1.196 0.117 -11.433 1.00 54.24 H new ATOM 0 HA ALA A 9 3.586 1.202 -12.370 1.00 24.21 H new ATOM 0 HB1 ALA A 9 3.895 -1.027 -13.400 1.00 11.25 H new ATOM 0 HB2 ALA A 9 3.277 -1.149 -11.736 1.00 11.25 H new ATOM 0 HB3 ALA A 9 2.177 -1.389 -13.114 1.00 11.25 H new ATOM 133 N LYS A 10 1.197 1.257 -14.544 1.00 11.05 N ATOM 134 CA LYS A 10 0.817 1.707 -15.877 1.00 53.41 C ATOM 135 C LYS A 10 -0.086 2.935 -15.800 1.00 61.42 C ATOM 136 O LYS A 10 0.139 3.927 -16.493 1.00 54.22 O ATOM 137 CB LYS A 10 0.104 0.584 -16.633 1.00 63.25 C ATOM 138 CG LYS A 10 0.957 -0.659 -16.822 1.00 4.41 C ATOM 139 CD LYS A 10 2.116 -0.401 -17.771 1.00 73.11 C ATOM 140 CE LYS A 10 2.732 -1.701 -18.264 1.00 71.32 C ATOM 141 NZ LYS A 10 1.844 -2.404 -19.232 1.00 44.30 N ATOM 0 H LYS A 10 0.410 1.048 -13.930 1.00 11.05 H new ATOM 0 HA LYS A 10 1.726 1.979 -16.414 1.00 53.41 H new ATOM 0 HB2 LYS A 10 -0.803 0.313 -16.093 1.00 63.25 H new ATOM 0 HB3 LYS A 10 -0.205 0.954 -17.610 1.00 63.25 H new ATOM 0 HG2 LYS A 10 1.342 -0.987 -15.857 1.00 4.41 H new ATOM 0 HG3 LYS A 10 0.340 -1.469 -17.211 1.00 4.41 H new ATOM 0 HD2 LYS A 10 1.767 0.184 -18.622 1.00 73.11 H new ATOM 0 HD3 LYS A 10 2.876 0.194 -17.265 1.00 73.11 H new ATOM 0 HE2 LYS A 10 3.691 -1.492 -18.737 1.00 71.32 H new ATOM 0 HE3 LYS A 10 2.931 -2.354 -17.414 1.00 71.32 H new ATOM 0 HZ1 LYS A 10 2.383 -3.147 -19.721 1.00 44.30 H new ATOM 0 HZ2 LYS A 10 1.046 -2.833 -18.722 1.00 44.30 H new ATOM 0 HZ3 LYS A 10 1.483 -1.723 -19.930 1.00 44.30 H new ATOM 155 N PHE A 11 -1.107 2.861 -14.952 1.00 65.43 N ATOM 156 CA PHE A 11 -2.043 3.966 -14.785 1.00 22.04 C ATOM 157 C PHE A 11 -1.315 5.232 -14.342 1.00 54.45 C ATOM 158 O PHE A 11 -1.140 6.166 -15.125 1.00 21.25 O ATOM 159 CB PHE A 11 -3.120 3.599 -13.761 1.00 43.34 C ATOM 160 CG PHE A 11 -3.920 2.386 -14.142 1.00 2.43 C ATOM 161 CD1 PHE A 11 -4.270 2.157 -15.463 1.00 2.34 C ATOM 162 CD2 PHE A 11 -4.322 1.476 -13.178 1.00 73.42 C ATOM 163 CE1 PHE A 11 -5.006 1.042 -15.816 1.00 62.11 C ATOM 164 CE2 PHE A 11 -5.058 0.358 -13.526 1.00 1.42 C ATOM 165 CZ PHE A 11 -5.401 0.142 -14.846 1.00 71.11 C ATOM 0 H PHE A 11 -1.307 2.047 -14.370 1.00 65.43 H new ATOM 0 HA PHE A 11 -2.517 4.158 -15.748 1.00 22.04 H new ATOM 0 HB2 PHE A 11 -2.647 3.424 -12.795 1.00 43.34 H new ATOM 0 HB3 PHE A 11 -3.795 4.446 -13.636 1.00 43.34 H new ATOM 0 HD1 PHE A 11 -3.964 2.858 -16.225 1.00 2.34 H new ATOM 0 HD2 PHE A 11 -4.058 1.641 -12.144 1.00 73.42 H new ATOM 0 HE1 PHE A 11 -5.272 0.875 -16.849 1.00 62.11 H new ATOM 0 HE2 PHE A 11 -5.364 -0.346 -12.766 1.00 1.42 H new ATOM 0 HZ PHE A 11 -5.977 -0.730 -15.119 1.00 71.11 H new ATOM 175 N GLY A 12 -0.895 5.257 -13.081 1.00 64.44 N ATOM 176 CA GLY A 12 -0.192 6.413 -12.556 1.00 21.52 C ATOM 177 C GLY A 12 -0.897 7.026 -11.362 1.00 65.11 C ATOM 178 O GLY A 12 -1.991 6.601 -10.994 1.00 35.03 O ATOM 0 H GLY A 12 -1.029 4.497 -12.414 1.00 64.44 H new ATOM 0 HA2 GLY A 12 0.818 6.121 -12.267 1.00 21.52 H new ATOM 0 HA3 GLY A 12 -0.094 7.163 -13.341 1.00 21.52 H new ATOM 182 N TRP A 13 -0.267 8.026 -10.756 1.00 33.02 N ATOM 183 CA TRP A 13 -0.841 8.698 -9.595 1.00 62.30 C ATOM 184 C TRP A 13 -2.097 9.471 -9.979 1.00 51.44 C ATOM 185 O TRP A 13 -3.159 9.318 -9.375 1.00 5.24 O ATOM 186 CB TRP A 13 0.185 9.644 -8.970 1.00 11.53 C ATOM 187 CG TRP A 13 1.598 9.165 -9.109 1.00 21.03 C ATOM 188 CD1 TRP A 13 2.616 9.794 -9.768 1.00 32.34 C ATOM 189 CD2 TRP A 13 2.148 7.954 -8.578 1.00 44.41 C ATOM 190 NE1 TRP A 13 3.766 9.047 -9.678 1.00 72.14 N ATOM 191 CE2 TRP A 13 3.506 7.914 -8.953 1.00 53.41 C ATOM 192 CE3 TRP A 13 1.628 6.902 -7.821 1.00 33.30 C ATOM 193 CZ2 TRP A 13 4.345 6.862 -8.597 1.00 3.31 C ATOM 194 CZ3 TRP A 13 2.462 5.858 -7.469 1.00 1.14 C ATOM 195 CH2 TRP A 13 3.809 5.845 -7.856 1.00 32.23 C ATOM 0 H TRP A 13 0.640 8.389 -11.048 1.00 33.02 H new ATOM 0 HA TRP A 13 -1.116 7.937 -8.864 1.00 62.30 H new ATOM 0 HB2 TRP A 13 0.094 10.625 -9.436 1.00 11.53 H new ATOM 0 HB3 TRP A 13 -0.046 9.771 -7.912 1.00 11.53 H new ATOM 0 HD1 TRP A 13 2.530 10.739 -10.284 1.00 32.34 H new ATOM 0 HE1 TRP A 13 4.667 9.296 -10.085 1.00 72.14 H new ATOM 0 HE3 TRP A 13 0.592 6.904 -7.516 1.00 33.30 H new ATOM 0 HZ2 TRP A 13 5.383 6.849 -8.895 1.00 3.31 H new ATOM 0 HZ3 TRP A 13 2.069 5.038 -6.886 1.00 1.14 H new ATOM 0 HH2 TRP A 13 4.436 5.016 -7.563 1.00 32.23 H new ATOM 206 N PRO A 14 -1.977 10.323 -11.009 1.00 34.12 N ATOM 207 CA PRO A 14 -3.095 11.137 -11.497 1.00 24.21 C ATOM 208 C PRO A 14 -4.164 10.298 -12.188 1.00 13.12 C ATOM 209 O PRO A 14 -5.241 10.796 -12.517 1.00 51.12 O ATOM 210 CB PRO A 14 -2.431 12.087 -12.497 1.00 60.42 C ATOM 211 CG PRO A 14 -1.212 11.363 -12.955 1.00 5.54 C ATOM 212 CD PRO A 14 -0.742 10.556 -11.776 1.00 13.21 C ATOM 0 HA PRO A 14 -3.614 11.646 -10.685 1.00 24.21 H new ATOM 0 HB2 PRO A 14 -3.095 12.311 -13.332 1.00 60.42 H new ATOM 0 HB3 PRO A 14 -2.175 13.038 -12.030 1.00 60.42 H new ATOM 0 HG2 PRO A 14 -1.437 10.718 -13.804 1.00 5.54 H new ATOM 0 HG3 PRO A 14 -0.442 12.062 -13.281 1.00 5.54 H new ATOM 0 HD2 PRO A 14 -0.280 9.619 -12.088 1.00 13.21 H new ATOM 0 HD3 PRO A 14 -0.000 11.097 -11.189 1.00 13.21 H new ATOM 220 N PHE A 15 -3.861 9.022 -12.404 1.00 53.53 N ATOM 221 CA PHE A 15 -4.797 8.114 -13.057 1.00 13.41 C ATOM 222 C PHE A 15 -5.447 7.180 -12.040 1.00 51.23 C ATOM 223 O PHE A 15 -6.577 6.729 -12.230 1.00 12.32 O ATOM 224 CB PHE A 15 -4.081 7.296 -14.133 1.00 43.21 C ATOM 225 CG PHE A 15 -4.984 6.850 -15.248 1.00 4.44 C ATOM 226 CD1 PHE A 15 -5.697 5.667 -15.147 1.00 54.02 C ATOM 227 CD2 PHE A 15 -5.119 7.615 -16.395 1.00 61.32 C ATOM 228 CE1 PHE A 15 -6.528 5.254 -16.172 1.00 12.24 C ATOM 229 CE2 PHE A 15 -5.949 7.207 -17.423 1.00 4.11 C ATOM 230 CZ PHE A 15 -6.655 6.026 -17.310 1.00 61.33 C ATOM 0 H PHE A 15 -2.975 8.594 -12.136 1.00 53.53 H new ATOM 0 HA PHE A 15 -5.578 8.713 -13.526 1.00 13.41 H new ATOM 0 HB2 PHE A 15 -3.269 7.891 -14.550 1.00 43.21 H new ATOM 0 HB3 PHE A 15 -3.628 6.419 -13.670 1.00 43.21 H new ATOM 0 HD1 PHE A 15 -5.603 5.061 -14.258 1.00 54.02 H new ATOM 0 HD2 PHE A 15 -4.570 8.540 -16.487 1.00 61.32 H new ATOM 0 HE1 PHE A 15 -7.077 4.328 -16.083 1.00 12.24 H new ATOM 0 HE2 PHE A 15 -6.045 7.811 -18.313 1.00 4.11 H new ATOM 0 HZ PHE A 15 -7.306 5.706 -18.110 1.00 61.33 H new ATOM 240 N ILE A 16 -4.725 6.894 -10.963 1.00 4.15 N ATOM 241 CA ILE A 16 -5.230 6.015 -9.916 1.00 33.50 C ATOM 242 C ILE A 16 -5.994 6.802 -8.857 1.00 53.43 C ATOM 243 O ILE A 16 -6.918 6.285 -8.228 1.00 43.32 O ATOM 244 CB ILE A 16 -4.089 5.235 -9.236 1.00 34.02 C ATOM 245 CG1 ILE A 16 -4.658 4.116 -8.360 1.00 41.25 C ATOM 246 CG2 ILE A 16 -3.225 6.175 -8.409 1.00 14.05 C ATOM 247 CD1 ILE A 16 -4.599 2.751 -9.010 1.00 43.41 C ATOM 0 H ILE A 16 -3.788 7.258 -10.792 1.00 4.15 H new ATOM 0 HA ILE A 16 -5.906 5.308 -10.398 1.00 33.50 H new ATOM 0 HB ILE A 16 -3.466 4.785 -10.008 1.00 34.02 H new ATOM 0 HG12 ILE A 16 -4.107 4.086 -7.420 1.00 41.25 H new ATOM 0 HG13 ILE A 16 -5.694 4.349 -8.115 1.00 41.25 H new ATOM 0 HG21 ILE A 16 -2.423 5.609 -7.935 1.00 14.05 H new ATOM 0 HG22 ILE A 16 -2.796 6.939 -9.057 1.00 14.05 H new ATOM 0 HG23 ILE A 16 -3.836 6.651 -7.642 1.00 14.05 H new ATOM 0 HD11 ILE A 16 -5.019 2.007 -8.333 1.00 43.41 H new ATOM 0 HD12 ILE A 16 -5.174 2.764 -9.936 1.00 43.41 H new ATOM 0 HD13 ILE A 16 -3.562 2.497 -9.230 1.00 43.41 H new ATOM 259 N LYS A 17 -5.604 8.058 -8.666 1.00 54.23 N ATOM 260 CA LYS A 17 -6.254 8.921 -7.686 1.00 64.32 C ATOM 261 C LYS A 17 -7.687 9.235 -8.103 1.00 3.40 C ATOM 262 O LYS A 17 -8.519 9.602 -7.273 1.00 75.34 O ATOM 263 CB LYS A 17 -5.463 10.220 -7.517 1.00 53.32 C ATOM 264 CG LYS A 17 -5.586 11.165 -8.700 1.00 62.13 C ATOM 265 CD LYS A 17 -4.784 12.437 -8.484 1.00 3.14 C ATOM 266 CE LYS A 17 -5.273 13.564 -9.380 1.00 12.21 C ATOM 267 NZ LYS A 17 -4.354 14.735 -9.351 1.00 4.10 N ATOM 0 H LYS A 17 -4.841 8.501 -9.177 1.00 54.23 H new ATOM 0 HA LYS A 17 -6.280 8.392 -6.733 1.00 64.32 H new ATOM 0 HB2 LYS A 17 -5.807 10.731 -6.617 1.00 53.32 H new ATOM 0 HB3 LYS A 17 -4.411 9.978 -7.364 1.00 53.32 H new ATOM 0 HG2 LYS A 17 -5.239 10.664 -9.604 1.00 62.13 H new ATOM 0 HG3 LYS A 17 -6.635 11.417 -8.858 1.00 62.13 H new ATOM 0 HD2 LYS A 17 -4.859 12.742 -7.440 1.00 3.14 H new ATOM 0 HD3 LYS A 17 -3.730 12.242 -8.685 1.00 3.14 H new ATOM 0 HE2 LYS A 17 -5.365 13.200 -10.403 1.00 12.21 H new ATOM 0 HE3 LYS A 17 -6.268 13.875 -9.062 1.00 12.21 H new ATOM 0 HZ1 LYS A 17 -4.723 15.481 -9.975 1.00 4.10 H new ATOM 0 HZ2 LYS A 17 -4.285 15.099 -8.379 1.00 4.10 H new ATOM 0 HZ3 LYS A 17 -3.411 14.444 -9.679 1.00 4.10 H new ATOM 281 N LYS A 18 -7.968 9.089 -9.393 1.00 55.12 N ATOM 282 CA LYS A 18 -9.302 9.355 -9.921 1.00 24.24 C ATOM 283 C LYS A 18 -10.324 8.391 -9.326 1.00 41.32 C ATOM 284 O LYS A 18 -11.503 8.722 -9.199 1.00 50.15 O ATOM 285 CB LYS A 18 -9.302 9.238 -11.446 1.00 65.55 C ATOM 286 CG LYS A 18 -8.587 10.382 -12.144 1.00 54.04 C ATOM 287 CD LYS A 18 -8.911 10.419 -13.629 1.00 22.33 C ATOM 288 CE LYS A 18 -7.912 11.271 -14.396 1.00 3.01 C ATOM 289 NZ LYS A 18 -7.874 12.671 -13.891 1.00 3.35 N ATOM 0 H LYS A 18 -7.290 8.788 -10.093 1.00 55.12 H new ATOM 0 HA LYS A 18 -9.581 10.371 -9.641 1.00 24.24 H new ATOM 0 HB2 LYS A 18 -8.829 8.298 -11.730 1.00 65.55 H new ATOM 0 HB3 LYS A 18 -10.332 9.196 -11.799 1.00 65.55 H new ATOM 0 HG2 LYS A 18 -8.875 11.327 -11.684 1.00 54.04 H new ATOM 0 HG3 LYS A 18 -7.511 10.277 -12.008 1.00 54.04 H new ATOM 0 HD2 LYS A 18 -8.908 9.405 -14.028 1.00 22.33 H new ATOM 0 HD3 LYS A 18 -9.916 10.816 -13.774 1.00 22.33 H new ATOM 0 HE2 LYS A 18 -6.919 10.828 -14.314 1.00 3.01 H new ATOM 0 HE3 LYS A 18 -8.174 11.274 -15.454 1.00 3.01 H new ATOM 0 HZ1 LYS A 18 -7.286 13.252 -14.522 1.00 3.35 H new ATOM 0 HZ2 LYS A 18 -8.839 13.057 -13.865 1.00 3.35 H new ATOM 0 HZ3 LYS A 18 -7.470 12.683 -12.933 1.00 3.35 H new ATOM 303 N PHE A 19 -9.864 7.199 -8.962 1.00 32.11 N ATOM 304 CA PHE A 19 -10.739 6.187 -8.380 1.00 40.50 C ATOM 305 C PHE A 19 -10.016 5.407 -7.286 1.00 63.04 C ATOM 306 O PHE A 19 -10.271 4.220 -7.084 1.00 24.50 O ATOM 307 CB PHE A 19 -11.236 5.228 -9.463 1.00 42.14 C ATOM 308 CG PHE A 19 -12.022 5.906 -10.550 1.00 25.54 C ATOM 309 CD1 PHE A 19 -11.375 6.553 -11.590 1.00 24.11 C ATOM 310 CD2 PHE A 19 -13.407 5.895 -10.531 1.00 21.54 C ATOM 311 CE1 PHE A 19 -12.095 7.178 -12.590 1.00 73.31 C ATOM 312 CE2 PHE A 19 -14.133 6.517 -11.528 1.00 40.34 C ATOM 313 CZ PHE A 19 -13.476 7.159 -12.560 1.00 71.20 C ATOM 0 H PHE A 19 -8.891 6.910 -9.059 1.00 32.11 H new ATOM 0 HA PHE A 19 -11.594 6.695 -7.934 1.00 40.50 H new ATOM 0 HB2 PHE A 19 -10.380 4.720 -9.907 1.00 42.14 H new ATOM 0 HB3 PHE A 19 -11.857 4.461 -9.001 1.00 42.14 H new ATOM 0 HD1 PHE A 19 -10.296 6.569 -11.620 1.00 24.11 H new ATOM 0 HD2 PHE A 19 -13.926 5.394 -9.727 1.00 21.54 H new ATOM 0 HE1 PHE A 19 -11.579 7.681 -13.394 1.00 73.31 H new ATOM 0 HE2 PHE A 19 -15.213 6.502 -11.501 1.00 40.34 H new ATOM 0 HZ PHE A 19 -14.041 7.645 -13.342 1.00 71.20 H new ATOM 323 N TYR A 20 -9.112 6.082 -6.585 1.00 15.52 N ATOM 324 CA TYR A 20 -8.350 5.453 -5.514 1.00 25.33 C ATOM 325 C TYR A 20 -9.268 5.008 -4.379 1.00 43.33 C ATOM 326 O TYR A 20 -8.953 4.077 -3.638 1.00 1.44 O ATOM 327 CB TYR A 20 -7.290 6.417 -4.979 1.00 3.32 C ATOM 328 CG TYR A 20 -6.594 5.921 -3.731 1.00 42.35 C ATOM 329 CD1 TYR A 20 -5.592 4.961 -3.806 1.00 12.42 C ATOM 330 CD2 TYR A 20 -6.938 6.414 -2.478 1.00 64.43 C ATOM 331 CE1 TYR A 20 -4.954 4.505 -2.669 1.00 35.13 C ATOM 332 CE2 TYR A 20 -6.304 5.964 -1.336 1.00 32.11 C ATOM 333 CZ TYR A 20 -5.314 5.009 -1.436 1.00 42.32 C ATOM 334 OH TYR A 20 -4.680 4.558 -0.301 1.00 41.21 O ATOM 0 H TYR A 20 -8.889 7.065 -6.740 1.00 15.52 H new ATOM 0 HA TYR A 20 -7.857 4.572 -5.924 1.00 25.33 H new ATOM 0 HB2 TYR A 20 -6.545 6.592 -5.755 1.00 3.32 H new ATOM 0 HB3 TYR A 20 -7.759 7.377 -4.766 1.00 3.32 H new ATOM 0 HD1 TYR A 20 -5.307 4.565 -4.770 1.00 12.42 H new ATOM 0 HD2 TYR A 20 -7.714 7.161 -2.396 1.00 64.43 H new ATOM 0 HE1 TYR A 20 -4.178 3.758 -2.745 1.00 35.13 H new ATOM 0 HE2 TYR A 20 -6.582 6.358 -0.370 1.00 32.11 H new ATOM 0 HH TYR A 20 -5.050 5.014 0.484 1.00 41.21 H new ATOM 344 N LYS A 21 -10.406 5.681 -4.251 1.00 34.13 N ATOM 345 CA LYS A 21 -11.374 5.357 -3.209 1.00 63.41 C ATOM 346 C LYS A 21 -11.977 3.974 -3.438 1.00 2.31 C ATOM 347 O LYS A 21 -12.310 3.268 -2.487 1.00 11.22 O ATOM 348 CB LYS A 21 -12.484 6.409 -3.170 1.00 10.01 C ATOM 349 CG LYS A 21 -13.426 6.256 -1.988 1.00 60.23 C ATOM 350 CD LYS A 21 -14.153 7.555 -1.683 1.00 20.44 C ATOM 351 CE LYS A 21 -15.063 7.967 -2.829 1.00 41.24 C ATOM 352 NZ LYS A 21 -15.638 9.325 -2.620 1.00 62.14 N ATOM 0 H LYS A 21 -10.681 6.455 -4.856 1.00 34.13 H new ATOM 0 HA LYS A 21 -10.852 5.353 -2.252 1.00 63.41 H new ATOM 0 HB2 LYS A 21 -12.032 7.401 -3.138 1.00 10.01 H new ATOM 0 HB3 LYS A 21 -13.061 6.351 -4.093 1.00 10.01 H new ATOM 0 HG2 LYS A 21 -14.153 5.472 -2.200 1.00 60.23 H new ATOM 0 HG3 LYS A 21 -12.862 5.939 -1.111 1.00 60.23 H new ATOM 0 HD2 LYS A 21 -14.742 7.438 -0.773 1.00 20.44 H new ATOM 0 HD3 LYS A 21 -13.426 8.344 -1.493 1.00 20.44 H new ATOM 0 HE2 LYS A 21 -14.501 7.950 -3.763 1.00 41.24 H new ATOM 0 HE3 LYS A 21 -15.871 7.242 -2.930 1.00 41.24 H new ATOM 0 HZ1 LYS A 21 -16.252 9.569 -3.423 1.00 62.14 H new ATOM 0 HZ2 LYS A 21 -16.195 9.335 -1.742 1.00 62.14 H new ATOM 0 HZ3 LYS A 21 -14.868 10.021 -2.549 1.00 62.14 H new ATOM 366 N GLN A 22 -12.112 3.595 -4.705 1.00 14.24 N ATOM 367 CA GLN A 22 -12.675 2.297 -5.057 1.00 23.33 C ATOM 368 C GLN A 22 -11.575 1.252 -5.214 1.00 61.04 C ATOM 369 O GLN A 22 -11.699 0.128 -4.728 1.00 32.24 O ATOM 370 CB GLN A 22 -13.484 2.402 -6.350 1.00 70.25 C ATOM 371 CG GLN A 22 -14.523 1.304 -6.509 1.00 32.31 C ATOM 372 CD GLN A 22 -15.904 1.738 -6.060 1.00 14.12 C ATOM 373 OE1 GLN A 22 -16.049 2.680 -5.280 1.00 24.35 O ATOM 374 NE2 GLN A 22 -16.930 1.053 -6.552 1.00 21.34 N ATOM 0 H GLN A 22 -11.839 4.168 -5.504 1.00 14.24 H new ATOM 0 HA GLN A 22 -13.336 1.984 -4.249 1.00 23.33 H new ATOM 0 HB2 GLN A 22 -13.984 3.370 -6.378 1.00 70.25 H new ATOM 0 HB3 GLN A 22 -12.801 2.371 -7.199 1.00 70.25 H new ATOM 0 HG2 GLN A 22 -14.565 0.997 -7.554 1.00 32.31 H new ATOM 0 HG3 GLN A 22 -14.215 0.432 -5.933 1.00 32.31 H new ATOM 0 HE21 GLN A 22 -16.765 0.279 -7.196 1.00 21.34 H new ATOM 0 HE22 GLN A 22 -17.883 1.301 -6.286 1.00 21.34 H new ATOM 383 N ILE A 23 -10.500 1.630 -5.898 1.00 2.35 N ATOM 384 CA ILE A 23 -9.378 0.726 -6.118 1.00 73.13 C ATOM 385 C ILE A 23 -8.850 0.172 -4.799 1.00 55.41 C ATOM 386 O ILE A 23 -8.884 -1.035 -4.563 1.00 55.12 O ATOM 387 CB ILE A 23 -8.228 1.427 -6.865 1.00 10.23 C ATOM 388 CG1 ILE A 23 -8.708 1.933 -8.227 1.00 12.25 C ATOM 389 CG2 ILE A 23 -7.049 0.480 -7.031 1.00 73.11 C ATOM 390 CD1 ILE A 23 -8.049 3.224 -8.658 1.00 43.24 C ATOM 0 H ILE A 23 -10.383 2.556 -6.309 1.00 2.35 H new ATOM 0 HA ILE A 23 -9.751 -0.095 -6.730 1.00 73.13 H new ATOM 0 HB ILE A 23 -7.901 2.283 -6.275 1.00 10.23 H new ATOM 0 HG12 ILE A 23 -8.515 1.167 -8.979 1.00 12.25 H new ATOM 0 HG13 ILE A 23 -9.787 2.080 -8.191 1.00 12.25 H new ATOM 0 HG21 ILE A 23 -6.244 0.990 -7.561 1.00 73.11 H new ATOM 0 HG22 ILE A 23 -6.695 0.165 -6.050 1.00 73.11 H new ATOM 0 HG23 ILE A 23 -7.362 -0.394 -7.602 1.00 73.11 H new ATOM 0 HD11 ILE A 23 -8.437 3.523 -9.632 1.00 43.24 H new ATOM 0 HD12 ILE A 23 -8.263 4.004 -7.927 1.00 43.24 H new ATOM 0 HD13 ILE A 23 -6.971 3.077 -8.727 1.00 43.24 H new ATOM 402 N MET A 24 -8.364 1.064 -3.942 1.00 14.02 N ATOM 403 CA MET A 24 -7.832 0.665 -2.644 1.00 72.42 C ATOM 404 C MET A 24 -8.870 -0.121 -1.849 1.00 14.50 C ATOM 405 O MET A 24 -8.524 -0.920 -0.980 1.00 11.13 O ATOM 406 CB MET A 24 -7.388 1.895 -1.850 1.00 73.15 C ATOM 407 CG MET A 24 -6.381 1.581 -0.756 1.00 44.35 C ATOM 408 SD MET A 24 -7.164 1.233 0.830 1.00 64.41 S ATOM 409 CE MET A 24 -6.954 2.804 1.664 1.00 61.14 C ATOM 0 H MET A 24 -8.328 2.067 -4.123 1.00 14.02 H new ATOM 0 HA MET A 24 -6.969 0.022 -2.816 1.00 72.42 H new ATOM 0 HB2 MET A 24 -6.953 2.622 -2.535 1.00 73.15 H new ATOM 0 HB3 MET A 24 -8.264 2.364 -1.402 1.00 73.15 H new ATOM 0 HG2 MET A 24 -5.780 0.723 -1.056 1.00 44.35 H new ATOM 0 HG3 MET A 24 -5.699 2.424 -0.643 1.00 44.35 H new ATOM 0 HE1 MET A 24 -7.389 2.747 2.662 1.00 61.14 H new ATOM 0 HE2 MET A 24 -5.892 3.034 1.744 1.00 61.14 H new ATOM 0 HE3 MET A 24 -7.453 3.588 1.095 1.00 61.14 H new ATOM 419 N GLN A 25 -10.143 0.114 -2.153 1.00 30.53 N ATOM 420 CA GLN A 25 -11.231 -0.572 -1.465 1.00 4.13 C ATOM 421 C GLN A 25 -11.339 -2.021 -1.927 1.00 33.34 C ATOM 422 O GLN A 25 -11.814 -2.885 -1.189 1.00 0.14 O ATOM 423 CB GLN A 25 -12.555 0.154 -1.709 1.00 4.32 C ATOM 424 CG GLN A 25 -12.925 1.131 -0.605 1.00 12.42 C ATOM 425 CD GLN A 25 -13.464 0.438 0.631 1.00 12.41 C ATOM 426 OE1 GLN A 25 -12.866 -0.514 1.134 1.00 54.34 O ATOM 427 NE2 GLN A 25 -14.600 0.914 1.129 1.00 61.42 N ATOM 0 H GLN A 25 -10.446 0.773 -2.870 1.00 30.53 H new ATOM 0 HA GLN A 25 -11.013 -0.566 -0.397 1.00 4.13 H new ATOM 0 HB2 GLN A 25 -12.496 0.693 -2.655 1.00 4.32 H new ATOM 0 HB3 GLN A 25 -13.351 -0.584 -1.812 1.00 4.32 H new ATOM 0 HG2 GLN A 25 -12.047 1.717 -0.334 1.00 12.42 H new ATOM 0 HG3 GLN A 25 -13.672 1.831 -0.980 1.00 12.42 H new ATOM 0 HE21 GLN A 25 -15.062 1.705 0.680 1.00 61.42 H new ATOM 0 HE22 GLN A 25 -15.010 0.489 1.960 1.00 61.42 H new ATOM 436 N PHE A 26 -10.897 -2.281 -3.152 1.00 61.15 N ATOM 437 CA PHE A 26 -10.946 -3.626 -3.714 1.00 23.23 C ATOM 438 C PHE A 26 -9.861 -4.510 -3.104 1.00 14.32 C ATOM 439 O PHE A 26 -10.067 -5.705 -2.891 1.00 61.11 O ATOM 440 CB PHE A 26 -10.781 -3.574 -5.234 1.00 51.40 C ATOM 441 CG PHE A 26 -11.949 -2.948 -5.942 1.00 62.41 C ATOM 442 CD1 PHE A 26 -13.247 -3.289 -5.599 1.00 33.11 C ATOM 443 CD2 PHE A 26 -11.748 -2.020 -6.950 1.00 52.44 C ATOM 444 CE1 PHE A 26 -14.323 -2.716 -6.250 1.00 15.24 C ATOM 445 CE2 PHE A 26 -12.821 -1.443 -7.604 1.00 44.54 C ATOM 446 CZ PHE A 26 -14.110 -1.790 -7.253 1.00 21.54 C ATOM 0 H PHE A 26 -10.500 -1.578 -3.776 1.00 61.15 H new ATOM 0 HA PHE A 26 -11.919 -4.056 -3.476 1.00 23.23 H new ATOM 0 HB2 PHE A 26 -9.878 -3.014 -5.475 1.00 51.40 H new ATOM 0 HB3 PHE A 26 -10.638 -4.587 -5.611 1.00 51.40 H new ATOM 0 HD1 PHE A 26 -13.420 -4.011 -4.814 1.00 33.11 H new ATOM 0 HD2 PHE A 26 -10.742 -1.744 -7.228 1.00 52.44 H new ATOM 0 HE1 PHE A 26 -15.330 -2.992 -5.975 1.00 15.24 H new ATOM 0 HE2 PHE A 26 -12.651 -0.721 -8.389 1.00 44.54 H new ATOM 0 HZ PHE A 26 -14.950 -1.339 -7.761 1.00 21.54 H new ATOM 456 N ILE A 27 -8.707 -3.913 -2.826 1.00 14.25 N ATOM 457 CA ILE A 27 -7.591 -4.645 -2.240 1.00 11.51 C ATOM 458 C ILE A 27 -8.024 -5.398 -0.987 1.00 14.22 C ATOM 459 O ILE A 27 -7.660 -6.556 -0.789 1.00 73.10 O ATOM 460 CB ILE A 27 -6.426 -3.703 -1.882 1.00 53.40 C ATOM 461 CG1 ILE A 27 -5.945 -2.955 -3.127 1.00 61.33 C ATOM 462 CG2 ILE A 27 -5.284 -4.488 -1.254 1.00 53.51 C ATOM 463 CD1 ILE A 27 -5.361 -3.862 -4.188 1.00 4.11 C ATOM 0 H ILE A 27 -8.520 -2.925 -2.997 1.00 14.25 H new ATOM 0 HA ILE A 27 -7.253 -5.359 -2.991 1.00 11.51 H new ATOM 0 HB ILE A 27 -6.780 -2.971 -1.156 1.00 53.40 H new ATOM 0 HG12 ILE A 27 -6.781 -2.401 -3.554 1.00 61.33 H new ATOM 0 HG13 ILE A 27 -5.194 -2.222 -2.833 1.00 61.33 H new ATOM 0 HG21 ILE A 27 -4.468 -3.809 -1.007 1.00 53.51 H new ATOM 0 HG22 ILE A 27 -5.636 -4.979 -0.346 1.00 53.51 H new ATOM 0 HG23 ILE A 27 -4.929 -5.240 -1.959 1.00 53.51 H new ATOM 0 HD11 ILE A 27 -5.041 -3.264 -5.042 1.00 4.11 H new ATOM 0 HD12 ILE A 27 -4.504 -4.397 -3.778 1.00 4.11 H new ATOM 0 HD13 ILE A 27 -6.116 -4.579 -4.510 1.00 4.11 H new ATOM 475 N GLY A 28 -8.807 -4.731 -0.143 1.00 62.41 N ATOM 476 CA GLY A 28 -9.279 -5.354 1.080 1.00 61.02 C ATOM 477 C GLY A 28 -10.312 -6.432 0.820 1.00 33.20 C ATOM 478 O GLY A 28 -10.553 -7.287 1.672 1.00 72.12 O ATOM 0 H GLY A 28 -9.122 -3.771 -0.285 1.00 62.41 H new ATOM 0 HA2 GLY A 28 -8.433 -5.787 1.614 1.00 61.02 H new ATOM 0 HA3 GLY A 28 -9.709 -4.592 1.730 1.00 61.02 H new ATOM 482 N GLN A 29 -10.925 -6.391 -0.359 1.00 0.33 N ATOM 483 CA GLN A 29 -11.940 -7.371 -0.726 1.00 51.24 C ATOM 484 C GLN A 29 -11.296 -8.660 -1.225 1.00 33.54 C ATOM 485 O GLN A 29 -11.869 -9.742 -1.097 1.00 11.34 O ATOM 486 CB GLN A 29 -12.865 -6.799 -1.803 1.00 24.43 C ATOM 487 CG GLN A 29 -13.813 -7.827 -2.398 1.00 61.44 C ATOM 488 CD GLN A 29 -14.776 -8.395 -1.375 1.00 13.03 C ATOM 489 OE1 GLN A 29 -15.341 -7.661 -0.563 1.00 74.23 O ATOM 490 NE2 GLN A 29 -14.969 -9.708 -1.407 1.00 71.43 N ATOM 0 H GLN A 29 -10.736 -5.690 -1.076 1.00 0.33 H new ATOM 0 HA GLN A 29 -12.527 -7.600 0.163 1.00 51.24 H new ATOM 0 HB2 GLN A 29 -13.448 -5.984 -1.374 1.00 24.43 H new ATOM 0 HB3 GLN A 29 -12.259 -6.371 -2.601 1.00 24.43 H new ATOM 0 HG2 GLN A 29 -14.379 -7.367 -3.208 1.00 61.44 H new ATOM 0 HG3 GLN A 29 -13.233 -8.640 -2.836 1.00 61.44 H new ATOM 0 HE21 GLN A 29 -14.480 -10.279 -2.097 1.00 71.43 H new ATOM 0 HE22 GLN A 29 -15.606 -10.146 -0.742 1.00 71.43 H new ATOM 499 N GLY A 30 -10.101 -8.538 -1.794 1.00 21.10 N ATOM 500 CA GLY A 30 -9.399 -9.702 -2.303 1.00 53.24 C ATOM 501 C GLY A 30 -9.314 -9.711 -3.817 1.00 4.32 C ATOM 502 O GLY A 30 -9.222 -10.772 -4.434 1.00 31.15 O ATOM 0 H GLY A 30 -9.606 -7.654 -1.912 1.00 21.10 H new ATOM 0 HA2 GLY A 30 -8.392 -9.727 -1.885 1.00 53.24 H new ATOM 0 HA3 GLY A 30 -9.907 -10.605 -1.965 1.00 53.24 H new ATOM 506 N TRP A 31 -9.345 -8.526 -4.416 1.00 60.12 N ATOM 507 CA TRP A 31 -9.272 -8.402 -5.868 1.00 1.04 C ATOM 508 C TRP A 31 -7.825 -8.452 -6.346 1.00 71.41 C ATOM 509 O TRP A 31 -6.954 -7.780 -5.794 1.00 3.20 O ATOM 510 CB TRP A 31 -9.927 -7.097 -6.322 1.00 52.30 C ATOM 511 CG TRP A 31 -11.423 -7.171 -6.378 1.00 31.12 C ATOM 512 CD1 TRP A 31 -12.228 -8.023 -5.677 1.00 60.31 C ATOM 513 CD2 TRP A 31 -12.292 -6.363 -7.179 1.00 0.22 C ATOM 514 NE1 TRP A 31 -13.545 -7.793 -5.994 1.00 71.53 N ATOM 515 CE2 TRP A 31 -13.611 -6.779 -6.913 1.00 31.24 C ATOM 516 CE3 TRP A 31 -12.084 -5.327 -8.093 1.00 55.32 C ATOM 517 CZ2 TRP A 31 -14.714 -6.196 -7.530 1.00 14.55 C ATOM 518 CZ3 TRP A 31 -13.180 -4.749 -8.705 1.00 15.32 C ATOM 519 CH2 TRP A 31 -14.482 -5.183 -8.421 1.00 21.34 C ATOM 0 H TRP A 31 -9.420 -7.638 -3.920 1.00 60.12 H new ATOM 0 HA TRP A 31 -9.810 -9.242 -6.307 1.00 1.04 H new ATOM 0 HB2 TRP A 31 -9.635 -6.297 -5.642 1.00 52.30 H new ATOM 0 HB3 TRP A 31 -9.546 -6.832 -7.308 1.00 52.30 H new ATOM 0 HD1 TRP A 31 -11.880 -8.768 -4.977 1.00 60.31 H new ATOM 0 HE1 TRP A 31 -14.344 -8.296 -5.608 1.00 71.53 H new ATOM 0 HE3 TRP A 31 -11.085 -4.984 -8.317 1.00 55.32 H new ATOM 0 HZ2 TRP A 31 -15.718 -6.531 -7.313 1.00 14.55 H new ATOM 0 HZ3 TRP A 31 -13.031 -3.949 -9.415 1.00 15.32 H new ATOM 0 HH2 TRP A 31 -15.318 -4.709 -8.914 1.00 21.34 H new ATOM 530 N THR A 32 -7.575 -9.254 -7.377 1.00 4.21 N ATOM 531 CA THR A 32 -6.233 -9.392 -7.929 1.00 21.41 C ATOM 532 C THR A 32 -5.879 -8.205 -8.817 1.00 65.31 C ATOM 533 O THR A 32 -6.700 -7.314 -9.035 1.00 1.04 O ATOM 534 CB THR A 32 -6.093 -10.690 -8.746 1.00 70.43 C ATOM 535 OG1 THR A 32 -6.782 -10.560 -9.995 1.00 3.31 O ATOM 536 CG2 THR A 32 -6.650 -11.878 -7.976 1.00 14.22 C ATOM 0 H THR A 32 -8.284 -9.817 -7.846 1.00 4.21 H new ATOM 0 HA THR A 32 -5.545 -9.427 -7.084 1.00 21.41 H new ATOM 0 HB THR A 32 -5.033 -10.863 -8.932 1.00 70.43 H new ATOM 0 HG1 THR A 32 -6.687 -11.389 -10.509 1.00 3.31 H new ATOM 0 HG21 THR A 32 -6.540 -12.783 -8.574 1.00 14.22 H new ATOM 0 HG22 THR A 32 -6.104 -11.993 -7.040 1.00 14.22 H new ATOM 0 HG23 THR A 32 -7.706 -11.711 -7.762 1.00 14.22 H new ATOM 544 N ILE A 33 -4.652 -8.200 -9.328 1.00 70.00 N ATOM 545 CA ILE A 33 -4.191 -7.123 -10.194 1.00 44.55 C ATOM 546 C ILE A 33 -5.044 -7.027 -11.455 1.00 24.01 C ATOM 547 O ILE A 33 -5.224 -5.945 -12.014 1.00 35.21 O ATOM 548 CB ILE A 33 -2.717 -7.317 -10.599 1.00 13.02 C ATOM 549 CG1 ILE A 33 -1.827 -7.372 -9.355 1.00 55.33 C ATOM 550 CG2 ILE A 33 -2.271 -6.198 -11.528 1.00 2.35 C ATOM 551 CD1 ILE A 33 -1.509 -8.779 -8.902 1.00 31.15 C ATOM 0 H ILE A 33 -3.960 -8.930 -9.157 1.00 70.00 H new ATOM 0 HA ILE A 33 -4.284 -6.199 -9.624 1.00 44.55 H new ATOM 0 HB ILE A 33 -2.623 -8.263 -11.132 1.00 13.02 H new ATOM 0 HG12 ILE A 33 -0.895 -6.846 -9.561 1.00 55.33 H new ATOM 0 HG13 ILE A 33 -2.320 -6.840 -8.542 1.00 55.33 H new ATOM 0 HG21 ILE A 33 -1.228 -6.349 -11.805 1.00 2.35 H new ATOM 0 HG22 ILE A 33 -2.889 -6.202 -12.426 1.00 2.35 H new ATOM 0 HG23 ILE A 33 -2.376 -5.240 -11.020 1.00 2.35 H new ATOM 0 HD11 ILE A 33 -0.875 -8.741 -8.016 1.00 31.15 H new ATOM 0 HD12 ILE A 33 -2.435 -9.302 -8.664 1.00 31.15 H new ATOM 0 HD13 ILE A 33 -0.988 -9.309 -9.699 1.00 31.15 H new ATOM 563 N ASP A 34 -5.567 -8.166 -11.896 1.00 0.42 N ATOM 564 CA ASP A 34 -6.404 -8.211 -13.089 1.00 52.30 C ATOM 565 C ASP A 34 -7.792 -7.646 -12.801 1.00 22.11 C ATOM 566 O ASP A 34 -8.399 -7.001 -13.655 1.00 43.21 O ATOM 567 CB ASP A 34 -6.521 -9.647 -13.602 1.00 42.32 C ATOM 568 CG ASP A 34 -6.774 -9.709 -15.096 1.00 33.04 C ATOM 569 OD1 ASP A 34 -6.322 -8.792 -15.813 1.00 21.35 O ATOM 570 OD2 ASP A 34 -7.426 -10.674 -15.547 1.00 61.15 O ATOM 0 H ASP A 34 -5.426 -9.070 -11.445 1.00 0.42 H new ATOM 0 HA ASP A 34 -5.933 -7.596 -13.856 1.00 52.30 H new ATOM 0 HB2 ASP A 34 -5.604 -10.189 -13.369 1.00 42.32 H new ATOM 0 HB3 ASP A 34 -7.332 -10.152 -13.078 1.00 42.32 H new ATOM 575 N GLN A 35 -8.287 -7.895 -11.593 1.00 12.21 N ATOM 576 CA GLN A 35 -9.604 -7.413 -11.194 1.00 0.54 C ATOM 577 C GLN A 35 -9.719 -5.907 -11.406 1.00 15.44 C ATOM 578 O GLN A 35 -10.696 -5.424 -11.979 1.00 73.13 O ATOM 579 CB GLN A 35 -9.873 -7.755 -9.727 1.00 61.23 C ATOM 580 CG GLN A 35 -10.645 -9.051 -9.537 1.00 25.10 C ATOM 581 CD GLN A 35 -10.068 -10.197 -10.345 1.00 35.32 C ATOM 582 OE1 GLN A 35 -10.182 -10.227 -11.571 1.00 10.25 O ATOM 583 NE2 GLN A 35 -9.445 -11.150 -9.661 1.00 12.44 N ATOM 0 H GLN A 35 -7.797 -8.427 -10.874 1.00 12.21 H new ATOM 0 HA GLN A 35 -10.349 -7.908 -11.818 1.00 0.54 H new ATOM 0 HB2 GLN A 35 -8.922 -7.827 -9.199 1.00 61.23 H new ATOM 0 HB3 GLN A 35 -10.431 -6.939 -9.268 1.00 61.23 H new ATOM 0 HG2 GLN A 35 -10.643 -9.319 -8.480 1.00 25.10 H new ATOM 0 HG3 GLN A 35 -11.685 -8.896 -9.825 1.00 25.10 H new ATOM 0 HE21 GLN A 35 -9.374 -11.085 -8.646 1.00 12.44 H new ATOM 0 HE22 GLN A 35 -9.038 -11.947 -10.151 1.00 12.44 H new ATOM 592 N ILE A 36 -8.717 -5.170 -10.939 1.00 10.11 N ATOM 593 CA ILE A 36 -8.706 -3.719 -11.078 1.00 75.04 C ATOM 594 C ILE A 36 -8.280 -3.305 -12.483 1.00 15.23 C ATOM 595 O ILE A 36 -8.958 -2.514 -13.139 1.00 65.30 O ATOM 596 CB ILE A 36 -7.764 -3.062 -10.053 1.00 44.32 C ATOM 597 CG1 ILE A 36 -8.197 -3.415 -8.629 1.00 61.41 C ATOM 598 CG2 ILE A 36 -7.740 -1.553 -10.246 1.00 53.14 C ATOM 599 CD1 ILE A 36 -7.621 -4.722 -8.129 1.00 2.51 C ATOM 0 H ILE A 36 -7.902 -5.554 -10.461 1.00 10.11 H new ATOM 0 HA ILE A 36 -9.724 -3.377 -10.894 1.00 75.04 H new ATOM 0 HB ILE A 36 -6.756 -3.445 -10.211 1.00 44.32 H new ATOM 0 HG12 ILE A 36 -7.894 -2.613 -7.956 1.00 61.41 H new ATOM 0 HG13 ILE A 36 -9.285 -3.469 -8.591 1.00 61.41 H new ATOM 0 HG21 ILE A 36 -7.069 -1.103 -9.514 1.00 53.14 H new ATOM 0 HG22 ILE A 36 -7.388 -1.320 -11.251 1.00 53.14 H new ATOM 0 HG23 ILE A 36 -8.745 -1.153 -10.112 1.00 53.14 H new ATOM 0 HD11 ILE A 36 -7.970 -4.909 -7.113 1.00 2.51 H new ATOM 0 HD12 ILE A 36 -7.945 -5.535 -8.779 1.00 2.51 H new ATOM 0 HD13 ILE A 36 -6.532 -4.665 -8.134 1.00 2.51 H new ATOM 611 N GLU A 37 -7.155 -3.846 -12.938 1.00 24.14 N ATOM 612 CA GLU A 37 -6.639 -3.533 -14.265 1.00 52.12 C ATOM 613 C GLU A 37 -7.718 -3.725 -15.327 1.00 72.30 C ATOM 614 O GLU A 37 -7.728 -3.040 -16.350 1.00 72.41 O ATOM 615 CB GLU A 37 -5.429 -4.412 -14.587 1.00 41.12 C ATOM 616 CG GLU A 37 -4.131 -3.907 -13.979 1.00 71.30 C ATOM 617 CD GLU A 37 -2.906 -4.532 -14.618 1.00 1.03 C ATOM 618 OE1 GLU A 37 -2.811 -5.777 -14.624 1.00 61.33 O ATOM 619 OE2 GLU A 37 -2.042 -3.776 -15.110 1.00 75.44 O ATOM 0 H GLU A 37 -6.583 -4.503 -12.407 1.00 24.14 H new ATOM 0 HA GLU A 37 -6.330 -2.488 -14.269 1.00 52.12 H new ATOM 0 HB2 GLU A 37 -5.619 -5.423 -14.228 1.00 41.12 H new ATOM 0 HB3 GLU A 37 -5.313 -4.474 -15.669 1.00 41.12 H new ATOM 0 HG2 GLU A 37 -4.080 -2.824 -14.088 1.00 71.30 H new ATOM 0 HG3 GLU A 37 -4.128 -4.120 -12.910 1.00 71.30 H new ATOM 626 N LYS A 38 -8.626 -4.663 -15.077 1.00 3.14 N ATOM 627 CA LYS A 38 -9.710 -4.947 -16.009 1.00 13.12 C ATOM 628 C LYS A 38 -10.933 -4.090 -15.698 1.00 33.00 C ATOM 629 O LYS A 38 -11.580 -3.564 -16.604 1.00 12.25 O ATOM 630 CB LYS A 38 -10.085 -6.430 -15.951 1.00 11.43 C ATOM 631 CG LYS A 38 -8.998 -7.353 -16.472 1.00 44.33 C ATOM 632 CD LYS A 38 -9.026 -7.447 -17.989 1.00 32.34 C ATOM 633 CE LYS A 38 -8.150 -8.584 -18.493 1.00 0.42 C ATOM 634 NZ LYS A 38 -8.417 -8.896 -19.924 1.00 64.51 N ATOM 0 H LYS A 38 -8.632 -5.240 -14.236 1.00 3.14 H new ATOM 0 HA LYS A 38 -9.364 -4.705 -17.014 1.00 13.12 H new ATOM 0 HB2 LYS A 38 -10.314 -6.698 -14.920 1.00 11.43 H new ATOM 0 HB3 LYS A 38 -10.994 -6.589 -16.531 1.00 11.43 H new ATOM 0 HG2 LYS A 38 -8.023 -6.989 -16.147 1.00 44.33 H new ATOM 0 HG3 LYS A 38 -9.126 -8.347 -16.043 1.00 44.33 H new ATOM 0 HD2 LYS A 38 -10.051 -7.599 -18.326 1.00 32.34 H new ATOM 0 HD3 LYS A 38 -8.685 -6.505 -18.419 1.00 32.34 H new ATOM 0 HE2 LYS A 38 -7.101 -8.317 -18.369 1.00 0.42 H new ATOM 0 HE3 LYS A 38 -8.326 -9.474 -17.888 1.00 0.42 H new ATOM 0 HZ1 LYS A 38 -7.801 -9.676 -20.230 1.00 64.51 H new ATOM 0 HZ2 LYS A 38 -9.412 -9.176 -20.039 1.00 64.51 H new ATOM 0 HZ3 LYS A 38 -8.225 -8.055 -20.504 1.00 64.51 H new ATOM 648 N TRP A 39 -11.243 -3.954 -14.414 1.00 12.51 N ATOM 649 CA TRP A 39 -12.388 -3.159 -13.984 1.00 52.44 C ATOM 650 C TRP A 39 -12.248 -1.711 -14.441 1.00 3.31 C ATOM 651 O TRP A 39 -13.239 -1.046 -14.746 1.00 32.51 O ATOM 652 CB TRP A 39 -12.532 -3.215 -12.463 1.00 13.13 C ATOM 653 CG TRP A 39 -13.619 -2.328 -11.936 1.00 15.02 C ATOM 654 CD1 TRP A 39 -14.905 -2.689 -11.648 1.00 24.54 C ATOM 655 CD2 TRP A 39 -13.517 -0.932 -11.636 1.00 43.34 C ATOM 656 NE1 TRP A 39 -15.607 -1.602 -11.187 1.00 42.11 N ATOM 657 CE2 TRP A 39 -14.778 -0.512 -11.170 1.00 2.40 C ATOM 658 CE3 TRP A 39 -12.482 0.004 -11.715 1.00 2.11 C ATOM 659 CZ2 TRP A 39 -15.029 0.803 -10.786 1.00 70.10 C ATOM 660 CZ3 TRP A 39 -12.733 1.308 -11.334 1.00 1.43 C ATOM 661 CH2 TRP A 39 -13.998 1.698 -10.873 1.00 43.02 C ATOM 0 H TRP A 39 -10.718 -4.384 -13.652 1.00 12.51 H new ATOM 0 HA TRP A 39 -13.283 -3.580 -14.442 1.00 52.44 H new ATOM 0 HB2 TRP A 39 -12.734 -4.243 -12.162 1.00 13.13 H new ATOM 0 HB3 TRP A 39 -11.585 -2.929 -12.005 1.00 13.13 H new ATOM 0 HD1 TRP A 39 -15.310 -3.683 -11.766 1.00 24.54 H new ATOM 0 HE1 TRP A 39 -16.587 -1.606 -10.903 1.00 42.11 H new ATOM 0 HE3 TRP A 39 -11.504 -0.287 -12.068 1.00 2.11 H new ATOM 0 HZ2 TRP A 39 -16.003 1.106 -10.432 1.00 70.10 H new ATOM 0 HZ3 TRP A 39 -11.941 2.040 -11.392 1.00 1.43 H new ATOM 0 HH2 TRP A 39 -14.162 2.725 -10.581 1.00 43.02 H new ATOM 672 N LEU A 40 -11.011 -1.227 -14.486 1.00 55.43 N ATOM 673 CA LEU A 40 -10.741 0.144 -14.906 1.00 55.05 C ATOM 674 C LEU A 40 -10.704 0.250 -16.428 1.00 21.24 C ATOM 675 O LEU A 40 -11.350 1.117 -17.017 1.00 25.11 O ATOM 676 CB LEU A 40 -9.415 0.627 -14.317 1.00 50.03 C ATOM 677 CG LEU A 40 -8.910 1.980 -14.820 1.00 72.14 C ATOM 678 CD1 LEU A 40 -9.988 3.042 -14.669 1.00 32.21 C ATOM 679 CD2 LEU A 40 -7.648 2.389 -14.075 1.00 62.44 C ATOM 0 H LEU A 40 -10.180 -1.763 -14.237 1.00 55.43 H new ATOM 0 HA LEU A 40 -11.547 0.777 -14.536 1.00 55.05 H new ATOM 0 HB2 LEU A 40 -9.520 0.681 -13.233 1.00 50.03 H new ATOM 0 HB3 LEU A 40 -8.653 -0.123 -14.526 1.00 50.03 H new ATOM 0 HG LEU A 40 -8.668 1.885 -15.879 1.00 72.14 H new ATOM 0 HD11 LEU A 40 -9.610 3.998 -15.032 1.00 32.21 H new ATOM 0 HD12 LEU A 40 -10.865 2.755 -15.248 1.00 32.21 H new ATOM 0 HD13 LEU A 40 -10.262 3.136 -13.618 1.00 32.21 H new ATOM 0 HD21 LEU A 40 -7.303 3.354 -14.446 1.00 62.44 H new ATOM 0 HD22 LEU A 40 -7.863 2.466 -13.009 1.00 62.44 H new ATOM 0 HD23 LEU A 40 -6.872 1.640 -14.235 1.00 62.44 H new ATOM 691 N LYS A 41 -9.945 -0.640 -17.059 1.00 11.32 N ATOM 692 CA LYS A 41 -9.825 -0.650 -18.512 1.00 11.11 C ATOM 693 C LYS A 41 -11.200 -0.700 -19.171 1.00 22.00 C ATOM 694 O LYS A 41 -11.456 0.003 -20.148 1.00 41.44 O ATOM 695 CB LYS A 41 -8.986 -1.846 -18.967 1.00 20.25 C ATOM 696 CG LYS A 41 -7.498 -1.551 -19.045 1.00 11.12 C ATOM 697 CD LYS A 41 -6.788 -2.508 -19.988 1.00 34.14 C ATOM 698 CE LYS A 41 -7.122 -2.208 -21.441 1.00 63.21 C ATOM 699 NZ LYS A 41 -6.371 -3.092 -22.376 1.00 15.02 N ATOM 0 H LYS A 41 -9.404 -1.364 -16.586 1.00 11.32 H new ATOM 0 HA LYS A 41 -9.328 0.271 -18.817 1.00 11.11 H new ATOM 0 HB2 LYS A 41 -9.148 -2.675 -18.279 1.00 20.25 H new ATOM 0 HB3 LYS A 41 -9.335 -2.172 -19.947 1.00 20.25 H new ATOM 0 HG2 LYS A 41 -7.347 -0.526 -19.384 1.00 11.12 H new ATOM 0 HG3 LYS A 41 -7.059 -1.626 -18.050 1.00 11.12 H new ATOM 0 HD2 LYS A 41 -5.711 -2.436 -19.839 1.00 34.14 H new ATOM 0 HD3 LYS A 41 -7.074 -3.533 -19.752 1.00 34.14 H new ATOM 0 HE2 LYS A 41 -8.193 -2.335 -21.601 1.00 63.21 H new ATOM 0 HE3 LYS A 41 -6.889 -1.166 -21.660 1.00 63.21 H new ATOM 0 HZ1 LYS A 41 -6.626 -2.857 -23.356 1.00 15.02 H new ATOM 0 HZ2 LYS A 41 -5.349 -2.952 -22.241 1.00 15.02 H new ATOM 0 HZ3 LYS A 41 -6.613 -4.085 -22.184 1.00 15.02 H new ATOM 713 N ARG A 42 -12.081 -1.534 -18.629 1.00 22.41 N ATOM 714 CA ARG A 42 -13.429 -1.675 -19.165 1.00 34.44 C ATOM 715 C ARG A 42 -14.282 -0.458 -18.819 1.00 2.13 C ATOM 716 O ARG A 42 -15.206 -0.106 -19.552 1.00 14.41 O ATOM 717 CB ARG A 42 -14.088 -2.944 -18.619 1.00 42.11 C ATOM 718 CG ARG A 42 -13.789 -4.187 -19.441 1.00 22.00 C ATOM 719 CD ARG A 42 -14.702 -4.287 -20.653 1.00 0.41 C ATOM 720 NE ARG A 42 -14.248 -5.303 -21.598 1.00 42.24 N ATOM 721 CZ ARG A 42 -15.016 -5.813 -22.554 1.00 52.35 C ATOM 722 NH1 ARG A 42 -16.270 -5.403 -22.691 1.00 63.03 N ATOM 723 NH2 ARG A 42 -14.531 -6.734 -23.377 1.00 23.35 N ATOM 0 H ARG A 42 -11.885 -2.122 -17.819 1.00 22.41 H new ATOM 0 HA ARG A 42 -13.355 -1.749 -20.250 1.00 34.44 H new ATOM 0 HB2 ARG A 42 -13.752 -3.106 -17.595 1.00 42.11 H new ATOM 0 HB3 ARG A 42 -15.167 -2.795 -18.580 1.00 42.11 H new ATOM 0 HG2 ARG A 42 -12.749 -4.167 -19.768 1.00 22.00 H new ATOM 0 HG3 ARG A 42 -13.910 -5.074 -18.819 1.00 22.00 H new ATOM 0 HD2 ARG A 42 -15.714 -4.523 -20.326 1.00 0.41 H new ATOM 0 HD3 ARG A 42 -14.746 -3.320 -21.154 1.00 0.41 H new ATOM 0 HE ARG A 42 -13.288 -5.640 -21.520 1.00 42.24 H new ATOM 0 HH11 ARG A 42 -16.647 -4.694 -22.061 1.00 63.03 H new ATOM 0 HH12 ARG A 42 -16.858 -5.796 -23.426 1.00 63.03 H new ATOM 0 HH21 ARG A 42 -13.567 -7.051 -23.276 1.00 23.35 H new ATOM 0 HH22 ARG A 42 -15.122 -7.125 -24.111 1.00 23.35 H new ATOM 737 N HIS A 43 -13.965 0.181 -17.697 1.00 23.32 N ATOM 738 CA HIS A 43 -14.701 1.359 -17.253 1.00 73.05 C ATOM 739 C HIS A 43 -16.187 1.045 -17.100 1.00 44.32 C ATOM 740 O HIS A 43 -17.036 1.721 -17.681 1.00 75.03 O ATOM 741 CB HIS A 43 -14.510 2.508 -18.244 1.00 14.24 C ATOM 742 CG HIS A 43 -14.883 3.847 -17.686 1.00 3.52 C ATOM 743 ND1 HIS A 43 -16.062 4.491 -17.998 1.00 5.33 N ATOM 744 CD2 HIS A 43 -14.225 4.664 -16.830 1.00 43.01 C ATOM 745 CE1 HIS A 43 -16.112 5.647 -17.359 1.00 63.22 C ATOM 746 NE2 HIS A 43 -15.009 5.775 -16.643 1.00 52.53 N ATOM 0 H HIS A 43 -13.203 -0.098 -17.079 1.00 23.32 H new ATOM 0 HA HIS A 43 -14.309 1.658 -16.281 1.00 73.05 H new ATOM 0 HB2 HIS A 43 -13.468 2.533 -18.562 1.00 14.24 H new ATOM 0 HB3 HIS A 43 -15.110 2.314 -19.133 1.00 14.24 H new ATOM 0 HD2 HIS A 43 -13.262 4.476 -16.378 1.00 43.01 H new ATOM 0 HE1 HIS A 43 -16.917 6.365 -17.413 1.00 63.22 H new ATOM 0 HE2 HIS A 43 -14.778 6.570 -16.048 1.00 52.53 H new TER 754 HIS A 43