USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 507 hydrogens (0 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 47 SER OG : rot 131:sc= -0.328 USER MOD Set 1.2: A 50 GLN : amide:sc= 0 X(o=-0.33,f=-0.66) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 166:sc= -8.69! USER MOD Single : A 15 GLN : amide:sc= -5.08! C(o=-5.1!,f=-9.4!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 90:sc= -0.729 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 55:sc= -6.49! USER MOD Single : A 41 SER OG : rot 180:sc= -0.013 USER MOD Single : A 43 LYS NZ :NH3+ -130:sc=-0.00474 (180deg=-0.302) USER MOD Single : A 44 LYS NZ :NH3+ 161:sc= -0.202 (180deg=-0.973) USER MOD Single : A 48 LYS NZ :NH3+ -141:sc= -0.735 (180deg=-1.14!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 94:sc= 0.723 USER MOD Single : A 59 MET CE :methyl 164:sc= -0.656 (180deg=-1.52!) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 72:sc= 0.0317 USER MOD Single : A 68 THR OG1 : rot 180:sc= -2.04 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 MET CE :methyl -136:sc= -0.354 (180deg=-0.881) USER MOD ----------------------------------------------------------------- ATOM 53 N ARG A 5 -12.817 5.697 -4.632 1.00 0.00 N ATOM 54 CA ARG A 5 -11.567 5.371 -3.890 1.00 0.00 C ATOM 55 C ARG A 5 -10.360 5.571 -4.811 1.00 0.00 C ATOM 56 O ARG A 5 -10.308 5.045 -5.905 1.00 0.00 O ATOM 57 CB ARG A 5 -11.616 3.914 -3.424 1.00 0.00 C ATOM 58 CG ARG A 5 -12.028 3.017 -4.592 1.00 0.00 C ATOM 59 CD ARG A 5 -12.253 1.591 -4.085 1.00 0.00 C ATOM 60 NE ARG A 5 -12.642 0.716 -5.227 1.00 0.00 N ATOM 61 CZ ARG A 5 -12.944 -0.536 -5.015 1.00 0.00 C ATOM 62 NH1 ARG A 5 -12.905 -1.022 -3.804 1.00 0.00 N ATOM 63 NH2 ARG A 5 -13.284 -1.304 -6.014 1.00 0.00 N ATOM 0 HA ARG A 5 -11.477 6.027 -3.024 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.640 3.610 -3.045 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.325 3.808 -2.603 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.939 3.398 -5.054 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.255 3.024 -5.360 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.345 1.213 -3.615 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.033 1.583 -3.324 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.672 1.095 -6.173 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.638 -0.423 -3.022 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.141 -2.001 -3.639 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.314 -0.926 -6.961 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -13.520 -2.282 -5.848 1.00 0.00 H new ATOM 77 N LYS A 6 -9.392 6.330 -4.376 1.00 0.00 N ATOM 78 CA LYS A 6 -8.197 6.576 -5.233 1.00 0.00 C ATOM 79 C LYS A 6 -7.468 5.255 -5.484 1.00 0.00 C ATOM 80 O LYS A 6 -7.458 4.372 -4.649 1.00 0.00 O ATOM 81 CB LYS A 6 -7.256 7.552 -4.526 1.00 0.00 C ATOM 82 CG LYS A 6 -8.072 8.660 -3.860 1.00 0.00 C ATOM 83 CD LYS A 6 -9.019 9.285 -4.887 1.00 0.00 C ATOM 84 CE LYS A 6 -9.542 10.620 -4.357 1.00 0.00 C ATOM 85 NZ LYS A 6 -8.969 11.733 -5.165 1.00 0.00 N ATOM 0 H LYS A 6 -9.376 6.790 -3.466 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.514 7.002 -6.185 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.663 7.024 -3.779 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.557 7.982 -5.243 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.642 8.254 -3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.407 9.421 -3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.498 9.437 -5.832 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.851 8.610 -5.087 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.631 10.642 -4.408 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.269 10.739 -3.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.324 12.642 -4.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.932 11.715 -5.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.251 11.621 -6.160 1.00 0.00 H new ATOM 99 N ARG A 7 -6.856 5.112 -6.627 1.00 0.00 N ATOM 100 CA ARG A 7 -6.130 3.847 -6.931 1.00 0.00 C ATOM 101 C ARG A 7 -4.955 4.145 -7.864 1.00 0.00 C ATOM 102 O ARG A 7 -5.066 4.927 -8.788 1.00 0.00 O ATOM 103 CB ARG A 7 -7.082 2.861 -7.610 1.00 0.00 C ATOM 104 CG ARG A 7 -6.368 1.525 -7.825 1.00 0.00 C ATOM 105 CD ARG A 7 -7.326 0.533 -8.485 1.00 0.00 C ATOM 106 NE ARG A 7 -7.702 1.029 -9.838 1.00 0.00 N ATOM 107 CZ ARG A 7 -6.919 0.799 -10.857 1.00 0.00 C ATOM 108 NH1 ARG A 7 -5.809 0.135 -10.690 1.00 0.00 N ATOM 109 NH2 ARG A 7 -7.248 1.234 -12.044 1.00 0.00 N ATOM 0 H ARG A 7 -6.827 5.817 -7.364 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.757 3.411 -6.004 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.970 2.715 -6.995 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.418 3.263 -8.566 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.488 1.668 -8.452 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.019 1.130 -6.871 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.854 -0.447 -8.563 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.218 0.409 -7.871 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.570 1.548 -9.968 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.552 -0.205 -9.763 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.197 -0.045 -11.486 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.116 1.753 -12.174 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.637 1.055 -12.840 1.00 0.00 H new ATOM 123 N TRP A 8 -3.828 3.530 -7.630 1.00 0.00 N ATOM 124 CA TRP A 8 -2.647 3.783 -8.503 1.00 0.00 C ATOM 125 C TRP A 8 -1.572 2.729 -8.225 1.00 0.00 C ATOM 126 O TRP A 8 -1.366 2.322 -7.100 1.00 0.00 O ATOM 127 CB TRP A 8 -2.084 5.174 -8.209 1.00 0.00 C ATOM 128 CG TRP A 8 -2.516 5.609 -6.846 1.00 0.00 C ATOM 129 CD1 TRP A 8 -2.427 4.855 -5.727 1.00 0.00 C ATOM 130 CD2 TRP A 8 -3.101 6.879 -6.440 1.00 0.00 C ATOM 131 NE1 TRP A 8 -2.920 5.582 -4.657 1.00 0.00 N ATOM 132 CE2 TRP A 8 -3.349 6.836 -5.046 1.00 0.00 C ATOM 133 CE3 TRP A 8 -3.441 8.054 -7.137 1.00 0.00 C ATOM 134 CZ2 TRP A 8 -3.911 7.919 -4.369 1.00 0.00 C ATOM 135 CZ3 TRP A 8 -4.006 9.144 -6.458 1.00 0.00 C ATOM 136 CH2 TRP A 8 -4.241 9.077 -5.077 1.00 0.00 C ATOM 0 H TRP A 8 -3.674 2.864 -6.873 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.950 3.727 -9.549 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.996 5.158 -8.269 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.434 5.885 -8.957 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.035 3.850 -5.676 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -2.961 5.234 -3.699 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.266 8.117 -8.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.090 7.862 -3.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -4.262 10.041 -7.003 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.677 9.920 -4.561 1.00 0.00 H new ATOM 147 N GLU A 9 -0.887 2.283 -9.242 1.00 0.00 N ATOM 148 CA GLU A 9 0.195 1.281 -9.030 1.00 0.00 C ATOM 149 C GLU A 9 1.557 1.974 -9.122 1.00 0.00 C ATOM 150 O GLU A 9 1.758 2.865 -9.924 1.00 0.00 O ATOM 151 CB GLU A 9 0.102 0.195 -10.104 1.00 0.00 C ATOM 152 CG GLU A 9 0.236 0.832 -11.488 1.00 0.00 C ATOM 153 CD GLU A 9 0.082 -0.244 -12.563 1.00 0.00 C ATOM 154 OE1 GLU A 9 -0.777 -1.097 -12.400 1.00 0.00 O ATOM 155 OE2 GLU A 9 0.822 -0.197 -13.531 1.00 0.00 O ATOM 0 H GLU A 9 -1.030 2.569 -10.211 1.00 0.00 H new ATOM 0 HA GLU A 9 0.083 0.828 -8.045 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.887 -0.546 -9.956 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.850 -0.329 -10.024 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.523 1.604 -11.620 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.206 1.319 -11.583 1.00 0.00 H new ATOM 162 N CYS A 10 2.493 1.572 -8.306 1.00 0.00 N ATOM 163 CA CYS A 10 3.838 2.213 -8.342 1.00 0.00 C ATOM 164 C CYS A 10 4.880 1.186 -8.786 1.00 0.00 C ATOM 165 O CYS A 10 4.961 0.099 -8.251 1.00 0.00 O ATOM 166 CB CYS A 10 4.193 2.731 -6.947 1.00 0.00 C ATOM 167 SG CYS A 10 5.072 1.441 -6.031 1.00 0.00 S ATOM 0 H CYS A 10 2.385 0.828 -7.617 1.00 0.00 H new ATOM 0 HA CYS A 10 3.826 3.045 -9.046 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.814 3.623 -7.026 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.288 3.019 -6.413 1.00 0.00 H new ATOM 0 HG CYS A 10 5.631 1.960 -4.979 1.00 0.00 H new ATOM 173 N PRO A 11 5.674 1.534 -9.762 1.00 0.00 N ATOM 174 CA PRO A 11 6.757 0.651 -10.278 1.00 0.00 C ATOM 175 C PRO A 11 7.657 0.122 -9.157 1.00 0.00 C ATOM 176 O PRO A 11 8.290 -0.907 -9.288 1.00 0.00 O ATOM 177 CB PRO A 11 7.552 1.560 -11.218 1.00 0.00 C ATOM 178 CG PRO A 11 6.605 2.640 -11.621 1.00 0.00 C ATOM 179 CD PRO A 11 5.621 2.817 -10.482 1.00 0.00 C ATOM 0 HA PRO A 11 6.356 -0.237 -10.767 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.428 1.972 -10.718 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.911 1.008 -12.087 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.141 3.569 -11.815 1.00 0.00 H new ATOM 0 HG3 PRO A 11 6.085 2.373 -12.541 1.00 0.00 H new ATOM 0 HD2 PRO A 11 5.903 3.649 -9.837 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.617 3.026 -10.851 1.00 0.00 H new ATOM 187 N ALA A 12 7.720 0.819 -8.055 1.00 0.00 N ATOM 188 CA ALA A 12 8.584 0.362 -6.932 1.00 0.00 C ATOM 189 C ALA A 12 7.968 -0.881 -6.287 1.00 0.00 C ATOM 190 O ALA A 12 8.619 -1.602 -5.557 1.00 0.00 O ATOM 191 CB ALA A 12 8.699 1.475 -5.888 1.00 0.00 C ATOM 0 H ALA A 12 7.210 1.686 -7.885 1.00 0.00 H new ATOM 0 HA ALA A 12 9.576 0.120 -7.314 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.332 1.139 -5.066 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.139 2.360 -6.347 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.708 1.719 -5.506 1.00 0.00 H new ATOM 197 N LEU A 13 6.715 -1.138 -6.549 1.00 0.00 N ATOM 198 CA LEU A 13 6.057 -2.333 -5.949 1.00 0.00 C ATOM 199 C LEU A 13 5.968 -3.444 -6.997 1.00 0.00 C ATOM 200 O LEU A 13 5.852 -3.187 -8.179 1.00 0.00 O ATOM 201 CB LEU A 13 4.649 -1.960 -5.481 1.00 0.00 C ATOM 202 CG LEU A 13 4.661 -1.719 -3.971 1.00 0.00 C ATOM 203 CD1 LEU A 13 5.519 -0.492 -3.656 1.00 0.00 C ATOM 204 CD2 LEU A 13 3.231 -1.477 -3.484 1.00 0.00 C ATOM 0 H LEU A 13 6.119 -0.572 -7.153 1.00 0.00 H new ATOM 0 HA LEU A 13 6.642 -2.681 -5.098 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.307 -1.065 -6.000 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.949 -2.758 -5.727 1.00 0.00 H new ATOM 0 HG LEU A 13 5.076 -2.592 -3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.527 -0.320 -2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.538 -0.661 -4.004 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.104 0.381 -4.159 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.237 -1.305 -2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.818 -0.604 -3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.618 -2.350 -3.708 1.00 0.00 H new ATOM 216 N PRO A 14 6.023 -4.673 -6.561 1.00 0.00 N ATOM 217 CA PRO A 14 5.946 -5.857 -7.464 1.00 0.00 C ATOM 218 C PRO A 14 4.566 -5.999 -8.115 1.00 0.00 C ATOM 219 O PRO A 14 3.559 -5.633 -7.543 1.00 0.00 O ATOM 220 CB PRO A 14 6.227 -7.042 -6.540 1.00 0.00 C ATOM 221 CG PRO A 14 5.880 -6.568 -5.166 1.00 0.00 C ATOM 222 CD PRO A 14 6.162 -5.066 -5.150 1.00 0.00 C ATOM 0 HA PRO A 14 6.649 -5.779 -8.294 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.627 -7.908 -6.819 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.272 -7.346 -6.598 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.834 -6.770 -4.937 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.476 -7.084 -4.414 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.456 -4.532 -4.514 1.00 0.00 H new ATOM 0 HD3 PRO A 14 7.160 -4.849 -4.770 1.00 0.00 H new ATOM 230 N GLN A 15 4.514 -6.531 -9.305 1.00 0.00 N ATOM 231 CA GLN A 15 3.203 -6.678 -9.998 1.00 0.00 C ATOM 232 C GLN A 15 2.233 -7.442 -9.098 1.00 0.00 C ATOM 233 O GLN A 15 2.523 -8.527 -8.635 1.00 0.00 O ATOM 234 CB GLN A 15 3.401 -7.447 -11.306 1.00 0.00 C ATOM 235 CG GLN A 15 3.667 -8.922 -10.994 1.00 0.00 C ATOM 236 CD GLN A 15 4.733 -9.028 -9.901 1.00 0.00 C ATOM 237 OE1 GLN A 15 5.794 -8.449 -10.013 1.00 0.00 O ATOM 238 NE2 GLN A 15 4.494 -9.753 -8.842 1.00 0.00 N ATOM 0 H GLN A 15 5.322 -6.870 -9.827 1.00 0.00 H new ATOM 0 HA GLN A 15 2.794 -5.691 -10.216 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.516 -7.351 -11.935 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.236 -7.026 -11.865 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.747 -9.407 -10.668 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.000 -9.441 -11.893 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.603 -10.240 -8.748 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.199 -9.833 -8.109 1.00 0.00 H new ATOM 247 N GLY A 16 1.079 -6.886 -8.845 1.00 0.00 N ATOM 248 CA GLY A 16 0.085 -7.590 -7.985 1.00 0.00 C ATOM 249 C GLY A 16 -0.273 -6.707 -6.789 1.00 0.00 C ATOM 250 O GLY A 16 -1.364 -6.778 -6.257 1.00 0.00 O ATOM 0 H GLY A 16 0.782 -5.976 -9.196 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.811 -7.821 -8.561 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.495 -8.539 -7.640 1.00 0.00 H new ATOM 254 N TRP A 17 0.636 -5.876 -6.359 1.00 0.00 N ATOM 255 CA TRP A 17 0.342 -4.979 -5.206 1.00 0.00 C ATOM 256 C TRP A 17 -0.267 -3.673 -5.719 1.00 0.00 C ATOM 257 O TRP A 17 -0.059 -3.281 -6.850 1.00 0.00 O ATOM 258 CB TRP A 17 1.637 -4.676 -4.451 1.00 0.00 C ATOM 259 CG TRP A 17 2.176 -5.940 -3.860 1.00 0.00 C ATOM 260 CD1 TRP A 17 2.444 -7.070 -4.555 1.00 0.00 C ATOM 261 CD2 TRP A 17 2.516 -6.221 -2.472 1.00 0.00 C ATOM 262 NE1 TRP A 17 2.926 -8.026 -3.680 1.00 0.00 N ATOM 263 CE2 TRP A 17 2.989 -7.552 -2.384 1.00 0.00 C ATOM 264 CE3 TRP A 17 2.459 -5.459 -1.291 1.00 0.00 C ATOM 265 CZ2 TRP A 17 3.393 -8.107 -1.171 1.00 0.00 C ATOM 266 CZ3 TRP A 17 2.864 -6.015 -0.066 1.00 0.00 C ATOM 267 CH2 TRP A 17 3.330 -7.336 -0.006 1.00 0.00 C ATOM 0 H TRP A 17 1.570 -5.779 -6.757 1.00 0.00 H new ATOM 0 HA TRP A 17 -0.363 -5.470 -4.535 1.00 0.00 H new ATOM 0 HB2 TRP A 17 2.370 -4.236 -5.127 1.00 0.00 H new ATOM 0 HB3 TRP A 17 1.450 -3.945 -3.664 1.00 0.00 H new ATOM 0 HD1 TRP A 17 2.304 -7.203 -5.618 1.00 0.00 H new ATOM 0 HE1 TRP A 17 3.202 -8.968 -3.958 1.00 0.00 H new ATOM 0 HE3 TRP A 17 2.102 -4.440 -1.326 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 3.752 -9.125 -1.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 2.816 -5.421 0.835 1.00 0.00 H new ATOM 0 HH2 TRP A 17 3.640 -7.758 0.939 1.00 0.00 H new ATOM 278 N GLU A 18 -1.020 -2.994 -4.897 1.00 0.00 N ATOM 279 CA GLU A 18 -1.662 -1.727 -5.347 1.00 0.00 C ATOM 280 C GLU A 18 -1.817 -0.783 -4.153 1.00 0.00 C ATOM 281 O GLU A 18 -1.710 -1.185 -3.012 1.00 0.00 O ATOM 282 CB GLU A 18 -3.041 -2.035 -5.937 1.00 0.00 C ATOM 283 CG GLU A 18 -2.876 -2.838 -7.229 1.00 0.00 C ATOM 284 CD GLU A 18 -4.252 -3.107 -7.840 1.00 0.00 C ATOM 285 OE1 GLU A 18 -5.233 -2.678 -7.255 1.00 0.00 O ATOM 286 OE2 GLU A 18 -4.301 -3.738 -8.882 1.00 0.00 O ATOM 0 H GLU A 18 -1.218 -3.262 -3.933 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.040 -1.254 -6.107 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.637 -2.599 -5.220 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.577 -1.108 -6.139 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.254 -2.288 -7.935 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.367 -3.780 -7.022 1.00 0.00 H new ATOM 293 N ARG A 19 -2.070 0.473 -4.408 1.00 0.00 N ATOM 294 CA ARG A 19 -2.259 1.437 -3.288 1.00 0.00 C ATOM 295 C ARG A 19 -3.509 2.278 -3.545 1.00 0.00 C ATOM 296 O ARG A 19 -3.705 2.803 -4.625 1.00 0.00 O ATOM 297 CB ARG A 19 -1.037 2.354 -3.193 1.00 0.00 C ATOM 298 CG ARG A 19 0.227 1.558 -3.521 1.00 0.00 C ATOM 299 CD ARG A 19 1.415 2.513 -3.641 1.00 0.00 C ATOM 300 NE ARG A 19 1.354 3.221 -4.949 1.00 0.00 N ATOM 301 CZ ARG A 19 1.117 4.505 -4.986 1.00 0.00 C ATOM 302 NH1 ARG A 19 0.937 5.167 -3.876 1.00 0.00 N ATOM 303 NH2 ARG A 19 1.062 5.126 -6.131 1.00 0.00 N ATOM 0 H ARG A 19 -2.154 0.872 -5.343 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.376 0.889 -2.353 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.142 3.190 -3.884 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.963 2.776 -2.191 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.417 0.820 -2.742 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.092 1.009 -4.453 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.399 3.234 -2.824 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.350 1.959 -3.559 1.00 0.00 H new ATOM 0 HE ARG A 19 1.497 2.704 -5.816 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.981 4.682 -2.980 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.752 6.170 -3.904 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.204 4.609 -6.999 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.877 6.129 -6.159 1.00 0.00 H new ATOM 317 N GLU A 20 -4.360 2.411 -2.565 1.00 0.00 N ATOM 318 CA GLU A 20 -5.611 3.197 -2.765 1.00 0.00 C ATOM 319 C GLU A 20 -5.852 4.095 -1.549 1.00 0.00 C ATOM 320 O GLU A 20 -5.612 3.709 -0.422 1.00 0.00 O ATOM 321 CB GLU A 20 -6.792 2.237 -2.931 1.00 0.00 C ATOM 322 CG GLU A 20 -7.935 2.670 -2.011 1.00 0.00 C ATOM 323 CD GLU A 20 -9.155 1.782 -2.259 1.00 0.00 C ATOM 324 OE1 GLU A 20 -9.106 0.988 -3.184 1.00 0.00 O ATOM 325 OE2 GLU A 20 -10.117 1.910 -1.519 1.00 0.00 O ATOM 0 H GLU A 20 -4.244 2.010 -1.635 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.513 3.815 -3.658 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.128 2.232 -3.968 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.484 1.219 -2.691 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.625 2.597 -0.969 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.189 3.714 -2.195 1.00 0.00 H new ATOM 332 N GLU A 21 -6.323 5.291 -1.770 1.00 0.00 N ATOM 333 CA GLU A 21 -6.600 6.206 -0.627 1.00 0.00 C ATOM 334 C GLU A 21 -8.105 6.234 -0.353 1.00 0.00 C ATOM 335 O GLU A 21 -8.912 6.115 -1.252 1.00 0.00 O ATOM 336 CB GLU A 21 -6.118 7.617 -0.974 1.00 0.00 C ATOM 337 CG GLU A 21 -6.279 8.525 0.245 1.00 0.00 C ATOM 338 CD GLU A 21 -5.692 9.905 -0.065 1.00 0.00 C ATOM 339 OE1 GLU A 21 -4.974 10.014 -1.046 1.00 0.00 O ATOM 340 OE2 GLU A 21 -5.971 10.827 0.682 1.00 0.00 O ATOM 0 H GLU A 21 -6.528 5.674 -2.693 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.074 5.851 0.260 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.074 7.590 -1.285 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.690 8.012 -1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.333 8.617 0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.774 8.088 1.106 1.00 0.00 H new ATOM 347 N VAL A 22 -8.490 6.389 0.885 1.00 0.00 N ATOM 348 CA VAL A 22 -9.942 6.393 1.218 1.00 0.00 C ATOM 349 C VAL A 22 -10.189 7.291 2.432 1.00 0.00 C ATOM 350 O VAL A 22 -9.558 7.146 3.461 1.00 0.00 O ATOM 351 CB VAL A 22 -10.395 4.968 1.540 1.00 0.00 C ATOM 352 CG1 VAL A 22 -11.921 4.890 1.474 1.00 0.00 C ATOM 353 CG2 VAL A 22 -9.793 4.000 0.518 1.00 0.00 C ATOM 0 H VAL A 22 -7.862 6.513 1.679 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.506 6.772 0.366 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.060 4.698 2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.244 3.874 1.703 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.352 5.580 2.199 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.256 5.160 0.472 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.115 2.984 0.746 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.130 4.271 -0.483 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.705 4.055 0.562 1.00 0.00 H new ATOM 363 N PRO A 23 -11.105 8.213 2.308 1.00 0.00 N ATOM 364 CA PRO A 23 -11.474 9.140 3.415 1.00 0.00 C ATOM 365 C PRO A 23 -12.368 8.466 4.459 1.00 0.00 C ATOM 366 O PRO A 23 -13.253 7.701 4.132 1.00 0.00 O ATOM 367 CB PRO A 23 -12.233 10.262 2.706 1.00 0.00 C ATOM 368 CG PRO A 23 -12.815 9.636 1.481 1.00 0.00 C ATOM 369 CD PRO A 23 -11.891 8.470 1.091 1.00 0.00 C ATOM 0 HA PRO A 23 -10.599 9.485 3.966 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -13.014 10.673 3.346 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.566 11.085 2.448 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -13.827 9.279 1.674 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.882 10.363 0.671 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.462 7.591 0.792 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.249 8.734 0.250 1.00 0.00 H new ATOM 377 N ARG A 24 -12.144 8.743 5.714 1.00 0.00 N ATOM 378 CA ARG A 24 -12.988 8.126 6.775 1.00 0.00 C ATOM 379 C ARG A 24 -14.404 8.698 6.699 1.00 0.00 C ATOM 380 O ARG A 24 -14.614 9.803 6.239 1.00 0.00 O ATOM 381 CB ARG A 24 -12.386 8.434 8.149 1.00 0.00 C ATOM 382 CG ARG A 24 -11.082 7.652 8.322 1.00 0.00 C ATOM 383 CD ARG A 24 -10.463 7.987 9.680 1.00 0.00 C ATOM 384 NE ARG A 24 -9.219 7.187 9.869 1.00 0.00 N ATOM 385 CZ ARG A 24 -8.375 7.506 10.811 1.00 0.00 C ATOM 386 NH1 ARG A 24 -8.619 8.525 11.589 1.00 0.00 N ATOM 387 NH2 ARG A 24 -7.286 6.806 10.975 1.00 0.00 N ATOM 0 H ARG A 24 -11.413 9.370 6.050 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.025 7.047 6.627 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.196 9.503 8.243 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.091 8.165 8.935 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.275 6.582 8.253 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.386 7.903 7.521 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.236 9.052 9.736 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.172 7.770 10.479 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.028 6.390 9.262 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.470 9.072 11.461 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.959 8.774 12.325 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.095 6.010 10.367 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.626 7.055 11.711 1.00 0.00 H new ATOM 490 N HIS A 32 -10.370 12.728 8.699 1.00 0.00 N ATOM 491 CA HIS A 32 -8.987 12.589 8.159 1.00 0.00 C ATOM 492 C HIS A 32 -8.983 11.571 7.018 1.00 0.00 C ATOM 493 O HIS A 32 -9.979 10.932 6.741 1.00 0.00 O ATOM 494 CB HIS A 32 -8.050 12.113 9.271 1.00 0.00 C ATOM 495 CG HIS A 32 -7.892 13.202 10.296 1.00 0.00 C ATOM 496 ND1 HIS A 32 -6.971 14.230 10.147 1.00 0.00 N ATOM 497 CD2 HIS A 32 -8.531 13.439 11.490 1.00 0.00 C ATOM 498 CE1 HIS A 32 -7.079 15.031 11.224 1.00 0.00 C ATOM 499 NE2 HIS A 32 -8.015 14.593 12.069 1.00 0.00 N ATOM 0 HA HIS A 32 -8.646 13.554 7.785 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.451 11.214 9.739 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.078 11.848 8.854 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -9.312 12.824 11.912 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -6.483 15.917 11.384 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -8.293 15.016 12.954 1.00 0.00 H new ATOM 508 N ARG A 33 -7.871 11.414 6.353 1.00 0.00 N ATOM 509 CA ARG A 33 -7.809 10.441 5.227 1.00 0.00 C ATOM 510 C ARG A 33 -6.743 9.386 5.525 1.00 0.00 C ATOM 511 O ARG A 33 -5.660 9.695 5.982 1.00 0.00 O ATOM 512 CB ARG A 33 -7.450 11.178 3.935 1.00 0.00 C ATOM 513 CG ARG A 33 -8.538 12.205 3.615 1.00 0.00 C ATOM 514 CD ARG A 33 -8.143 12.993 2.363 1.00 0.00 C ATOM 515 NE ARG A 33 -8.158 12.088 1.180 1.00 0.00 N ATOM 516 CZ ARG A 33 -7.755 12.525 0.019 1.00 0.00 C ATOM 517 NH1 ARG A 33 -7.338 13.755 -0.106 1.00 0.00 N ATOM 518 NH2 ARG A 33 -7.768 11.733 -1.017 1.00 0.00 N ATOM 0 H ARG A 33 -7.004 11.917 6.541 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.778 9.956 5.111 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.486 11.675 4.043 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.352 10.468 3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.492 11.702 3.456 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.672 12.883 4.458 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.834 13.822 2.209 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.151 13.425 2.491 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.484 11.126 1.278 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.327 14.375 0.704 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.023 14.097 -1.014 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.093 10.771 -0.920 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.453 12.075 -1.925 1.00 0.00 H new ATOM 532 N ASP A 34 -7.039 8.141 5.268 1.00 0.00 N ATOM 533 CA ASP A 34 -6.044 7.066 5.543 1.00 0.00 C ATOM 534 C ASP A 34 -5.764 6.290 4.254 1.00 0.00 C ATOM 535 O ASP A 34 -6.647 6.069 3.447 1.00 0.00 O ATOM 536 CB ASP A 34 -6.601 6.112 6.601 1.00 0.00 C ATOM 537 CG ASP A 34 -6.722 6.849 7.937 1.00 0.00 C ATOM 538 OD1 ASP A 34 -7.684 7.581 8.102 1.00 0.00 O ATOM 539 OD2 ASP A 34 -5.852 6.666 8.772 1.00 0.00 O ATOM 0 H ASP A 34 -7.927 7.822 4.880 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.119 7.512 5.908 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.576 5.736 6.291 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.946 5.247 6.708 1.00 0.00 H new ATOM 544 N VAL A 35 -4.544 5.874 4.053 1.00 0.00 N ATOM 545 CA VAL A 35 -4.211 5.110 2.819 1.00 0.00 C ATOM 546 C VAL A 35 -4.018 3.632 3.171 1.00 0.00 C ATOM 547 O VAL A 35 -3.381 3.297 4.151 1.00 0.00 O ATOM 548 CB VAL A 35 -2.921 5.662 2.209 1.00 0.00 C ATOM 549 CG1 VAL A 35 -2.575 4.873 0.945 1.00 0.00 C ATOM 550 CG2 VAL A 35 -3.119 7.136 1.850 1.00 0.00 C ATOM 0 H VAL A 35 -3.763 6.030 4.691 1.00 0.00 H new ATOM 0 HA VAL A 35 -5.024 5.209 2.100 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.109 5.567 2.930 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.656 5.266 0.511 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.436 3.822 1.199 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.387 4.967 0.224 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.201 7.531 1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.931 7.229 1.129 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.366 7.700 2.750 1.00 0.00 H new ATOM 560 N PHE A 36 -4.562 2.749 2.381 1.00 0.00 N ATOM 561 CA PHE A 36 -4.406 1.296 2.670 1.00 0.00 C ATOM 562 C PHE A 36 -3.753 0.604 1.472 1.00 0.00 C ATOM 563 O PHE A 36 -3.958 0.982 0.337 1.00 0.00 O ATOM 564 CB PHE A 36 -5.782 0.677 2.928 1.00 0.00 C ATOM 565 CG PHE A 36 -6.397 1.311 4.153 1.00 0.00 C ATOM 566 CD1 PHE A 36 -7.175 2.468 4.027 1.00 0.00 C ATOM 567 CD2 PHE A 36 -6.187 0.742 5.415 1.00 0.00 C ATOM 568 CE1 PHE A 36 -7.745 3.055 5.163 1.00 0.00 C ATOM 569 CE2 PHE A 36 -6.757 1.329 6.551 1.00 0.00 C ATOM 570 CZ PHE A 36 -7.537 2.486 6.425 1.00 0.00 C ATOM 0 H PHE A 36 -5.108 2.970 1.548 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.777 1.167 3.551 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.429 0.828 2.064 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.687 -0.399 3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.335 2.908 3.054 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.585 -0.150 5.512 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.346 3.947 5.066 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.595 0.890 7.524 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.978 2.939 7.301 1.00 0.00 H new ATOM 580 N TYR A 37 -2.966 -0.409 1.717 1.00 0.00 N ATOM 581 CA TYR A 37 -2.299 -1.122 0.593 1.00 0.00 C ATOM 582 C TYR A 37 -2.865 -2.539 0.481 1.00 0.00 C ATOM 583 O TYR A 37 -3.101 -3.203 1.471 1.00 0.00 O ATOM 584 CB TYR A 37 -0.794 -1.192 0.855 1.00 0.00 C ATOM 585 CG TYR A 37 -0.191 0.183 0.700 1.00 0.00 C ATOM 586 CD1 TYR A 37 -0.596 1.223 1.544 1.00 0.00 C ATOM 587 CD2 TYR A 37 0.773 0.419 -0.289 1.00 0.00 C ATOM 588 CE1 TYR A 37 -0.036 2.499 1.402 1.00 0.00 C ATOM 589 CE2 TYR A 37 1.331 1.694 -0.432 1.00 0.00 C ATOM 590 CZ TYR A 37 0.927 2.734 0.414 1.00 0.00 C ATOM 591 OH TYR A 37 1.479 3.992 0.272 1.00 0.00 O ATOM 0 H TYR A 37 -2.757 -0.772 2.647 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.480 -0.584 -0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -0.606 -1.572 1.859 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.325 -1.887 0.159 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -1.341 1.042 2.305 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.085 -0.383 -0.941 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.347 3.301 2.055 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.073 1.876 -1.195 1.00 0.00 H new ATOM 0 HH TYR A 37 2.277 4.065 0.836 1.00 0.00 H new ATOM 601 N TYR A 38 -3.088 -3.007 -0.716 1.00 0.00 N ATOM 602 CA TYR A 38 -3.641 -4.379 -0.890 1.00 0.00 C ATOM 603 C TYR A 38 -2.602 -5.267 -1.576 1.00 0.00 C ATOM 604 O TYR A 38 -2.061 -4.922 -2.608 1.00 0.00 O ATOM 605 CB TYR A 38 -4.905 -4.313 -1.751 1.00 0.00 C ATOM 606 CG TYR A 38 -5.926 -3.427 -1.079 1.00 0.00 C ATOM 607 CD1 TYR A 38 -6.570 -3.862 0.086 1.00 0.00 C ATOM 608 CD2 TYR A 38 -6.230 -2.174 -1.620 1.00 0.00 C ATOM 609 CE1 TYR A 38 -7.519 -3.041 0.708 1.00 0.00 C ATOM 610 CE2 TYR A 38 -7.178 -1.353 -0.997 1.00 0.00 C ATOM 611 CZ TYR A 38 -7.822 -1.788 0.168 1.00 0.00 C ATOM 612 OH TYR A 38 -8.756 -0.977 0.782 1.00 0.00 O ATOM 0 H TYR A 38 -2.911 -2.498 -1.582 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.887 -4.798 0.086 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.664 -3.923 -2.740 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -5.314 -5.313 -1.893 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.335 -4.830 0.504 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -5.733 -1.839 -2.519 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.017 -3.376 1.606 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -7.412 -0.385 -1.415 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.846 -0.142 0.278 1.00 0.00 H new ATOM 622 N SER A 39 -2.318 -6.408 -1.011 1.00 0.00 N ATOM 623 CA SER A 39 -1.326 -7.325 -1.640 1.00 0.00 C ATOM 624 C SER A 39 -2.062 -8.391 -2.453 1.00 0.00 C ATOM 625 O SER A 39 -3.275 -8.438 -2.479 1.00 0.00 O ATOM 626 CB SER A 39 -0.494 -8.000 -0.550 1.00 0.00 C ATOM 627 OG SER A 39 0.887 -7.864 -0.861 1.00 0.00 O ATOM 0 H SER A 39 -2.730 -6.745 -0.141 1.00 0.00 H new ATOM 0 HA SER A 39 -0.670 -6.755 -2.298 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.707 -7.548 0.419 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.759 -9.054 -0.474 1.00 0.00 H new ATOM 0 HG SER A 39 1.101 -6.917 -0.991 1.00 0.00 H new ATOM 633 N PRO A 40 -1.325 -9.243 -3.114 1.00 0.00 N ATOM 634 CA PRO A 40 -1.901 -10.343 -3.938 1.00 0.00 C ATOM 635 C PRO A 40 -2.881 -11.212 -3.142 1.00 0.00 C ATOM 636 O PRO A 40 -3.820 -11.760 -3.684 1.00 0.00 O ATOM 637 CB PRO A 40 -0.680 -11.164 -4.358 1.00 0.00 C ATOM 638 CG PRO A 40 0.478 -10.225 -4.279 1.00 0.00 C ATOM 639 CD PRO A 40 0.145 -9.246 -3.143 1.00 0.00 C ATOM 0 HA PRO A 40 -2.476 -9.957 -4.780 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -0.537 -12.020 -3.699 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.799 -11.556 -5.368 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.404 -10.762 -4.074 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.618 -9.697 -5.222 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.565 -9.576 -2.193 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.545 -8.251 -3.340 1.00 0.00 H new ATOM 647 N SER A 41 -2.669 -11.339 -1.861 1.00 0.00 N ATOM 648 CA SER A 41 -3.593 -12.163 -1.032 1.00 0.00 C ATOM 649 C SER A 41 -4.757 -11.294 -0.549 1.00 0.00 C ATOM 650 O SER A 41 -5.592 -11.730 0.218 1.00 0.00 O ATOM 651 CB SER A 41 -2.837 -12.718 0.176 1.00 0.00 C ATOM 652 OG SER A 41 -2.412 -11.641 0.999 1.00 0.00 O ATOM 0 H SER A 41 -1.897 -10.908 -1.353 1.00 0.00 H new ATOM 0 HA SER A 41 -3.979 -12.989 -1.630 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.479 -13.393 0.743 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.977 -13.300 -0.155 1.00 0.00 H new ATOM 0 HG SER A 41 -1.929 -11.993 1.775 1.00 0.00 H new ATOM 658 N GLY A 42 -4.819 -10.068 -0.993 1.00 0.00 N ATOM 659 CA GLY A 42 -5.932 -9.175 -0.563 1.00 0.00 C ATOM 660 C GLY A 42 -5.694 -8.715 0.875 1.00 0.00 C ATOM 661 O GLY A 42 -6.572 -8.174 1.517 1.00 0.00 O ATOM 0 H GLY A 42 -4.147 -9.647 -1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.996 -8.312 -1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.883 -9.703 -0.634 1.00 0.00 H new ATOM 665 N LYS A 43 -4.512 -8.926 1.388 1.00 0.00 N ATOM 666 CA LYS A 43 -4.220 -8.503 2.786 1.00 0.00 C ATOM 667 C LYS A 43 -4.086 -6.980 2.840 1.00 0.00 C ATOM 668 O LYS A 43 -3.387 -6.381 2.049 1.00 0.00 O ATOM 669 CB LYS A 43 -2.913 -9.148 3.252 1.00 0.00 C ATOM 670 CG LYS A 43 -2.746 -8.936 4.758 1.00 0.00 C ATOM 671 CD LYS A 43 -1.371 -8.329 5.040 1.00 0.00 C ATOM 672 CE LYS A 43 -0.281 -9.309 4.603 1.00 0.00 C ATOM 673 NZ LYS A 43 0.923 -9.129 5.463 1.00 0.00 N ATOM 0 H LYS A 43 -3.737 -9.373 0.899 1.00 0.00 H new ATOM 0 HA LYS A 43 -5.033 -8.819 3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.919 -10.214 3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.069 -8.712 2.717 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.530 -8.277 5.132 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.850 -9.885 5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.262 -7.385 4.506 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.271 -8.107 6.102 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.646 -10.333 4.680 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.023 -9.140 3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.767 -9.031 4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.810 -8.274 6.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.034 -9.957 6.083 1.00 0.00 H new ATOM 687 N LYS A 44 -4.751 -6.349 3.769 1.00 0.00 N ATOM 688 CA LYS A 44 -4.647 -4.867 3.884 1.00 0.00 C ATOM 689 C LYS A 44 -3.572 -4.510 4.913 1.00 0.00 C ATOM 690 O LYS A 44 -3.564 -5.018 6.017 1.00 0.00 O ATOM 691 CB LYS A 44 -5.993 -4.294 4.332 1.00 0.00 C ATOM 692 CG LYS A 44 -6.255 -4.684 5.787 1.00 0.00 C ATOM 693 CD LYS A 44 -7.674 -4.267 6.179 1.00 0.00 C ATOM 694 CE LYS A 44 -7.953 -4.698 7.621 1.00 0.00 C ATOM 695 NZ LYS A 44 -6.783 -4.349 8.477 1.00 0.00 N ATOM 0 H LYS A 44 -5.362 -6.796 4.453 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.378 -4.445 2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.990 -3.209 4.230 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.792 -4.672 3.694 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.132 -5.760 5.914 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -5.529 -4.201 6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.787 -3.187 6.083 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.398 -4.724 5.505 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.850 -4.203 7.993 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -8.140 -5.771 7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.075 -4.335 9.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.033 -5.057 8.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.424 -3.411 8.208 1.00 0.00 H new ATOM 709 N PHE A 45 -2.667 -3.639 4.562 1.00 0.00 N ATOM 710 CA PHE A 45 -1.593 -3.252 5.520 1.00 0.00 C ATOM 711 C PHE A 45 -1.344 -1.744 5.423 1.00 0.00 C ATOM 712 O PHE A 45 -1.454 -1.155 4.367 1.00 0.00 O ATOM 713 CB PHE A 45 -0.307 -4.005 5.178 1.00 0.00 C ATOM 714 CG PHE A 45 -0.155 -4.086 3.676 1.00 0.00 C ATOM 715 CD1 PHE A 45 -1.026 -4.885 2.928 1.00 0.00 C ATOM 716 CD2 PHE A 45 0.858 -3.362 3.036 1.00 0.00 C ATOM 717 CE1 PHE A 45 -0.885 -4.959 1.535 1.00 0.00 C ATOM 718 CE2 PHE A 45 1.000 -3.437 1.646 1.00 0.00 C ATOM 719 CZ PHE A 45 0.128 -4.235 0.895 1.00 0.00 C ATOM 0 H PHE A 45 -2.624 -3.178 3.653 1.00 0.00 H new ATOM 0 HA PHE A 45 -1.902 -3.506 6.534 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.552 -3.496 5.614 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.335 -5.007 5.606 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.806 -5.444 3.423 1.00 0.00 H new ATOM 0 HD2 PHE A 45 1.530 -2.746 3.615 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.558 -5.574 0.956 1.00 0.00 H new ATOM 0 HE2 PHE A 45 1.782 -2.879 1.152 1.00 0.00 H new ATOM 0 HZ PHE A 45 0.237 -4.292 -0.178 1.00 0.00 H new ATOM 729 N ARG A 46 -1.008 -1.119 6.517 1.00 0.00 N ATOM 730 CA ARG A 46 -0.757 0.350 6.487 1.00 0.00 C ATOM 731 C ARG A 46 0.448 0.681 7.372 1.00 0.00 C ATOM 732 O ARG A 46 0.376 1.520 8.246 1.00 0.00 O ATOM 733 CB ARG A 46 -1.991 1.088 7.009 1.00 0.00 C ATOM 734 CG ARG A 46 -2.404 0.502 8.360 1.00 0.00 C ATOM 735 CD ARG A 46 -3.597 1.282 8.912 1.00 0.00 C ATOM 736 NE ARG A 46 -4.020 0.689 10.212 1.00 0.00 N ATOM 737 CZ ARG A 46 -3.458 1.081 11.322 1.00 0.00 C ATOM 738 NH1 ARG A 46 -2.524 1.992 11.294 1.00 0.00 N ATOM 739 NH2 ARG A 46 -3.827 0.562 12.462 1.00 0.00 N ATOM 0 H ARG A 46 -0.896 -1.561 7.430 1.00 0.00 H new ATOM 0 HA ARG A 46 -0.552 0.663 5.463 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.775 2.151 7.113 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.810 0.998 6.296 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.665 -0.550 8.247 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.569 0.550 9.060 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.329 2.330 9.048 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.423 1.254 8.202 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.749 -0.024 10.234 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.234 2.397 10.404 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.084 2.299 12.162 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.556 -0.151 12.486 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.386 0.870 13.329 1.00 0.00 H new ATOM 753 N SER A 47 1.556 0.025 7.151 1.00 0.00 N ATOM 754 CA SER A 47 2.764 0.310 7.973 1.00 0.00 C ATOM 755 C SER A 47 4.021 0.028 7.147 1.00 0.00 C ATOM 756 O SER A 47 4.120 -0.979 6.474 1.00 0.00 O ATOM 757 CB SER A 47 2.760 -0.584 9.215 1.00 0.00 C ATOM 758 OG SER A 47 3.524 -1.753 8.953 1.00 0.00 O ATOM 0 H SER A 47 1.675 -0.694 6.438 1.00 0.00 H new ATOM 0 HA SER A 47 2.756 1.356 8.279 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.177 -0.046 10.066 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.738 -0.855 9.479 1.00 0.00 H new ATOM 0 HG SER A 47 4.158 -1.900 9.686 1.00 0.00 H new ATOM 764 N LYS A 48 4.982 0.910 7.190 1.00 0.00 N ATOM 765 CA LYS A 48 6.232 0.690 6.409 1.00 0.00 C ATOM 766 C LYS A 48 6.879 -0.626 6.843 1.00 0.00 C ATOM 767 O LYS A 48 7.287 -1.428 6.026 1.00 0.00 O ATOM 768 CB LYS A 48 7.203 1.844 6.664 1.00 0.00 C ATOM 769 CG LYS A 48 7.560 2.514 5.336 1.00 0.00 C ATOM 770 CD LYS A 48 8.571 3.635 5.584 1.00 0.00 C ATOM 771 CE LYS A 48 8.705 4.491 4.323 1.00 0.00 C ATOM 772 NZ LYS A 48 7.619 5.510 4.295 1.00 0.00 N ATOM 0 H LYS A 48 4.955 1.773 7.732 1.00 0.00 H new ATOM 0 HA LYS A 48 5.993 0.645 5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 48 6.752 2.570 7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.105 1.473 7.151 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.977 1.780 4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.662 2.917 4.867 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.247 4.252 6.422 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.539 3.213 5.854 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.678 4.981 4.305 1.00 0.00 H new ATOM 0 HE3 LYS A 48 8.649 3.861 3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.271 5.620 3.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.838 5.202 4.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.988 6.420 4.636 1.00 0.00 H new ATOM 786 N PRO A 49 6.970 -0.843 8.127 1.00 0.00 N ATOM 787 CA PRO A 49 7.583 -2.077 8.697 1.00 0.00 C ATOM 788 C PRO A 49 6.962 -3.352 8.118 1.00 0.00 C ATOM 789 O PRO A 49 7.653 -4.296 7.789 1.00 0.00 O ATOM 790 CB PRO A 49 7.288 -1.972 10.195 1.00 0.00 C ATOM 791 CG PRO A 49 7.092 -0.517 10.463 1.00 0.00 C ATOM 792 CD PRO A 49 6.496 0.071 9.178 1.00 0.00 C ATOM 0 HA PRO A 49 8.646 -2.144 8.467 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.398 -2.543 10.461 1.00 0.00 H new ATOM 0 HB3 PRO A 49 8.112 -2.372 10.786 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.423 -0.363 11.310 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.037 -0.035 10.711 1.00 0.00 H new ATOM 0 HD2 PRO A 49 5.407 0.104 9.220 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.840 1.091 9.007 1.00 0.00 H new ATOM 800 N GLN A 50 5.664 -3.387 7.992 1.00 0.00 N ATOM 801 CA GLN A 50 5.004 -4.593 7.416 1.00 0.00 C ATOM 802 C GLN A 50 5.361 -4.712 5.933 1.00 0.00 C ATOM 803 O GLN A 50 5.498 -5.795 5.402 1.00 0.00 O ATOM 804 CB GLN A 50 3.487 -4.464 7.566 1.00 0.00 C ATOM 805 CG GLN A 50 3.100 -4.655 9.034 1.00 0.00 C ATOM 806 CD GLN A 50 1.584 -4.525 9.184 1.00 0.00 C ATOM 807 OE1 GLN A 50 0.834 -5.093 8.414 1.00 0.00 O ATOM 808 NE2 GLN A 50 1.096 -3.794 10.150 1.00 0.00 N ATOM 0 H GLN A 50 5.032 -2.633 8.263 1.00 0.00 H new ATOM 0 HA GLN A 50 5.348 -5.482 7.944 1.00 0.00 H new ATOM 0 HB2 GLN A 50 3.159 -3.485 7.217 1.00 0.00 H new ATOM 0 HB3 GLN A 50 2.985 -5.208 6.947 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.428 -5.634 9.383 1.00 0.00 H new ATOM 0 HG3 GLN A 50 3.602 -3.912 9.653 1.00 0.00 H new ATOM 0 HE21 GLN A 50 1.725 -3.317 10.796 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.086 -3.700 10.258 1.00 0.00 H new ATOM 817 N LEU A 51 5.515 -3.603 5.260 1.00 0.00 N ATOM 818 CA LEU A 51 5.871 -3.654 3.813 1.00 0.00 C ATOM 819 C LEU A 51 7.198 -4.393 3.640 1.00 0.00 C ATOM 820 O LEU A 51 7.320 -5.291 2.830 1.00 0.00 O ATOM 821 CB LEU A 51 6.005 -2.230 3.271 1.00 0.00 C ATOM 822 CG LEU A 51 5.725 -2.227 1.767 1.00 0.00 C ATOM 823 CD1 LEU A 51 6.644 -3.234 1.074 1.00 0.00 C ATOM 824 CD2 LEU A 51 4.267 -2.615 1.521 1.00 0.00 C ATOM 0 H LEU A 51 5.410 -2.666 5.649 1.00 0.00 H new ATOM 0 HA LEU A 51 5.089 -4.179 3.265 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.307 -1.568 3.783 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.007 -1.848 3.466 1.00 0.00 H new ATOM 0 HG LEU A 51 5.910 -1.231 1.365 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.444 -3.232 0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.684 -2.959 1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 51 6.460 -4.231 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 51 4.066 -2.613 0.450 1.00 0.00 H new ATOM 0 HD22 LEU A 51 4.083 -3.611 1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.611 -1.898 2.014 1.00 0.00 H new ATOM 836 N ALA A 52 8.197 -4.022 4.393 1.00 0.00 N ATOM 837 CA ALA A 52 9.519 -4.699 4.263 1.00 0.00 C ATOM 838 C ALA A 52 9.430 -6.111 4.843 1.00 0.00 C ATOM 839 O ALA A 52 10.016 -7.042 4.328 1.00 0.00 O ATOM 840 CB ALA A 52 10.577 -3.899 5.028 1.00 0.00 C ATOM 0 H ALA A 52 8.155 -3.280 5.092 1.00 0.00 H new ATOM 0 HA ALA A 52 9.796 -4.757 3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 52 11.544 -4.392 4.934 1.00 0.00 H new ATOM 0 HB2 ALA A 52 10.641 -2.892 4.615 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.299 -3.842 6.081 1.00 0.00 H new ATOM 846 N ARG A 53 8.702 -6.278 5.914 1.00 0.00 N ATOM 847 CA ARG A 53 8.589 -7.629 6.534 1.00 0.00 C ATOM 848 C ARG A 53 8.076 -8.629 5.494 1.00 0.00 C ATOM 849 O ARG A 53 8.653 -9.678 5.293 1.00 0.00 O ATOM 850 CB ARG A 53 7.610 -7.569 7.709 1.00 0.00 C ATOM 851 CG ARG A 53 7.582 -8.926 8.418 1.00 0.00 C ATOM 852 CD ARG A 53 6.535 -8.896 9.534 1.00 0.00 C ATOM 853 NE ARG A 53 6.954 -7.924 10.583 1.00 0.00 N ATOM 854 CZ ARG A 53 6.167 -7.676 11.593 1.00 0.00 C ATOM 855 NH1 ARG A 53 5.014 -8.278 11.686 1.00 0.00 N ATOM 856 NH2 ARG A 53 6.534 -6.824 12.512 1.00 0.00 N ATOM 0 H ARG A 53 8.181 -5.538 6.386 1.00 0.00 H new ATOM 0 HA ARG A 53 9.568 -7.948 6.891 1.00 0.00 H new ATOM 0 HB2 ARG A 53 7.910 -6.788 8.407 1.00 0.00 H new ATOM 0 HB3 ARG A 53 6.612 -7.312 7.353 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.347 -9.716 7.705 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.564 -9.152 8.832 1.00 0.00 H new ATOM 0 HD2 ARG A 53 5.564 -8.613 9.128 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.422 -9.889 9.968 1.00 0.00 H new ATOM 0 HE ARG A 53 7.856 -7.453 10.511 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.727 -8.944 10.968 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.399 -8.083 12.476 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.436 -6.353 12.440 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.919 -6.630 13.302 1.00 0.00 H new ATOM 870 N TYR A 54 6.999 -8.309 4.832 1.00 0.00 N ATOM 871 CA TYR A 54 6.447 -9.244 3.811 1.00 0.00 C ATOM 872 C TYR A 54 7.402 -9.320 2.619 1.00 0.00 C ATOM 873 O TYR A 54 7.771 -10.387 2.172 1.00 0.00 O ATOM 874 CB TYR A 54 5.081 -8.738 3.341 1.00 0.00 C ATOM 875 CG TYR A 54 4.336 -9.861 2.660 1.00 0.00 C ATOM 876 CD1 TYR A 54 4.617 -10.180 1.326 1.00 0.00 C ATOM 877 CD2 TYR A 54 3.365 -10.583 3.362 1.00 0.00 C ATOM 878 CE1 TYR A 54 3.926 -11.221 0.694 1.00 0.00 C ATOM 879 CE2 TYR A 54 2.674 -11.624 2.732 1.00 0.00 C ATOM 880 CZ TYR A 54 2.954 -11.943 1.397 1.00 0.00 C ATOM 881 OH TYR A 54 2.273 -12.969 0.776 1.00 0.00 O ATOM 0 H TYR A 54 6.477 -7.441 4.953 1.00 0.00 H new ATOM 0 HA TYR A 54 6.335 -10.236 4.249 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.506 -8.368 4.190 1.00 0.00 H new ATOM 0 HB3 TYR A 54 5.208 -7.902 2.653 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.367 -9.623 0.784 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.149 -10.337 4.391 1.00 0.00 H new ATOM 0 HE1 TYR A 54 4.143 -11.467 -0.335 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.925 -12.181 3.275 1.00 0.00 H new ATOM 0 HH TYR A 54 1.635 -13.366 1.405 1.00 0.00 H new ATOM 891 N LEU A 55 7.807 -8.193 2.098 1.00 0.00 N ATOM 892 CA LEU A 55 8.738 -8.201 0.936 1.00 0.00 C ATOM 893 C LEU A 55 10.073 -8.820 1.357 1.00 0.00 C ATOM 894 O LEU A 55 10.999 -8.914 0.574 1.00 0.00 O ATOM 895 CB LEU A 55 8.970 -6.766 0.458 1.00 0.00 C ATOM 896 CG LEU A 55 7.882 -6.379 -0.545 1.00 0.00 C ATOM 897 CD1 LEU A 55 8.085 -7.161 -1.845 1.00 0.00 C ATOM 898 CD2 LEU A 55 6.509 -6.712 0.042 1.00 0.00 C ATOM 0 H LEU A 55 7.533 -7.268 2.428 1.00 0.00 H new ATOM 0 HA LEU A 55 8.304 -8.788 0.127 1.00 0.00 H new ATOM 0 HB2 LEU A 55 8.957 -6.082 1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 55 9.953 -6.680 -0.005 1.00 0.00 H new ATOM 0 HG LEU A 55 7.940 -5.310 -0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 55 7.310 -6.886 -2.560 1.00 0.00 H new ATOM 0 HD12 LEU A 55 9.064 -6.925 -2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 55 8.026 -8.230 -1.640 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.732 -6.437 -0.671 1.00 0.00 H new ATOM 0 HD22 LEU A 55 6.451 -7.781 0.248 1.00 0.00 H new ATOM 0 HD23 LEU A 55 6.365 -6.156 0.968 1.00 0.00 H new ATOM 910 N GLY A 56 10.179 -9.244 2.586 1.00 0.00 N ATOM 911 CA GLY A 56 11.454 -9.861 3.054 1.00 0.00 C ATOM 912 C GLY A 56 12.622 -8.928 2.727 1.00 0.00 C ATOM 913 O GLY A 56 13.496 -9.260 1.951 1.00 0.00 O ATOM 0 H GLY A 56 9.439 -9.190 3.286 1.00 0.00 H new ATOM 0 HA2 GLY A 56 11.410 -10.043 4.128 1.00 0.00 H new ATOM 0 HA3 GLY A 56 11.601 -10.828 2.572 1.00 0.00 H new ATOM 917 N GLY A 57 12.645 -7.762 3.315 1.00 0.00 N ATOM 918 CA GLY A 57 13.751 -6.805 3.029 1.00 0.00 C ATOM 919 C GLY A 57 14.193 -6.954 1.573 1.00 0.00 C ATOM 920 O GLY A 57 15.360 -6.836 1.252 1.00 0.00 O ATOM 0 H GLY A 57 11.946 -7.432 3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 57 13.420 -5.784 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 57 14.592 -6.995 3.696 1.00 0.00 H new ATOM 924 N SER A 58 13.271 -7.213 0.687 1.00 0.00 N ATOM 925 CA SER A 58 13.638 -7.364 -0.750 1.00 0.00 C ATOM 926 C SER A 58 13.675 -5.986 -1.415 1.00 0.00 C ATOM 927 O SER A 58 13.962 -5.862 -2.588 1.00 0.00 O ATOM 928 CB SER A 58 12.601 -8.242 -1.451 1.00 0.00 C ATOM 929 OG SER A 58 12.651 -9.554 -0.907 1.00 0.00 O ATOM 0 H SER A 58 12.279 -7.327 0.896 1.00 0.00 H new ATOM 0 HA SER A 58 14.620 -7.830 -0.827 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.604 -7.820 -1.322 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.798 -8.273 -2.523 1.00 0.00 H new ATOM 0 HG SER A 58 11.992 -9.634 -0.186 1.00 0.00 H new ATOM 935 N MET A 59 13.386 -4.952 -0.674 1.00 0.00 N ATOM 936 CA MET A 59 13.402 -3.584 -1.265 1.00 0.00 C ATOM 937 C MET A 59 13.595 -2.550 -0.154 1.00 0.00 C ATOM 938 O MET A 59 13.186 -2.751 0.972 1.00 0.00 O ATOM 939 CB MET A 59 12.074 -3.323 -1.980 1.00 0.00 C ATOM 940 CG MET A 59 12.164 -2.009 -2.760 1.00 0.00 C ATOM 941 SD MET A 59 10.723 -1.849 -3.842 1.00 0.00 S ATOM 942 CE MET A 59 9.457 -1.989 -2.556 1.00 0.00 C ATOM 0 H MET A 59 13.140 -4.995 0.315 1.00 0.00 H new ATOM 0 HA MET A 59 14.222 -3.506 -1.979 1.00 0.00 H new ATOM 0 HB2 MET A 59 11.846 -4.146 -2.658 1.00 0.00 H new ATOM 0 HB3 MET A 59 11.262 -3.273 -1.255 1.00 0.00 H new ATOM 0 HG2 MET A 59 12.209 -1.167 -2.070 1.00 0.00 H new ATOM 0 HG3 MET A 59 13.080 -1.986 -3.351 1.00 0.00 H new ATOM 0 HE1 MET A 59 8.502 -1.638 -2.946 1.00 0.00 H new ATOM 0 HE2 MET A 59 9.364 -3.031 -2.249 1.00 0.00 H new ATOM 0 HE3 MET A 59 9.743 -1.382 -1.697 1.00 0.00 H new ATOM 952 N ASP A 60 14.217 -1.445 -0.462 1.00 0.00 N ATOM 953 CA ASP A 60 14.438 -0.400 0.578 1.00 0.00 C ATOM 954 C ASP A 60 13.214 0.514 0.648 1.00 0.00 C ATOM 955 O ASP A 60 12.990 1.335 -0.220 1.00 0.00 O ATOM 956 CB ASP A 60 15.673 0.426 0.217 1.00 0.00 C ATOM 957 CG ASP A 60 16.932 -0.417 0.426 1.00 0.00 C ATOM 958 OD1 ASP A 60 16.809 -1.505 0.967 1.00 0.00 O ATOM 959 OD2 ASP A 60 17.998 0.038 0.044 1.00 0.00 O ATOM 0 H ASP A 60 14.581 -1.221 -1.388 1.00 0.00 H new ATOM 0 HA ASP A 60 14.592 -0.876 1.546 1.00 0.00 H new ATOM 0 HB2 ASP A 60 15.612 0.756 -0.820 1.00 0.00 H new ATOM 0 HB3 ASP A 60 15.717 1.323 0.835 1.00 0.00 H new ATOM 964 N LEU A 61 12.421 0.383 1.676 1.00 0.00 N ATOM 965 CA LEU A 61 11.211 1.244 1.800 1.00 0.00 C ATOM 966 C LEU A 61 11.572 2.525 2.555 1.00 0.00 C ATOM 967 O LEU A 61 10.763 3.419 2.700 1.00 0.00 O ATOM 968 CB LEU A 61 10.124 0.489 2.566 1.00 0.00 C ATOM 969 CG LEU A 61 9.456 -0.528 1.637 1.00 0.00 C ATOM 970 CD1 LEU A 61 8.648 0.210 0.569 1.00 0.00 C ATOM 971 CD2 LEU A 61 10.531 -1.384 0.965 1.00 0.00 C ATOM 0 H LEU A 61 12.559 -0.283 2.436 1.00 0.00 H new ATOM 0 HA LEU A 61 10.843 1.500 0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 61 10.558 -0.019 3.427 1.00 0.00 H new ATOM 0 HB3 LEU A 61 9.382 1.189 2.950 1.00 0.00 H new ATOM 0 HG LEU A 61 8.790 -1.168 2.216 1.00 0.00 H new ATOM 0 HD11 LEU A 61 8.172 -0.514 -0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 61 7.883 0.820 1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 61 9.312 0.850 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 61 10.058 -2.109 0.303 1.00 0.00 H new ATOM 0 HD22 LEU A 61 11.196 -0.744 0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 61 11.106 -1.910 1.727 1.00 0.00 H new ATOM 983 N SER A 62 12.781 2.620 3.037 1.00 0.00 N ATOM 984 CA SER A 62 13.192 3.842 3.781 1.00 0.00 C ATOM 985 C SER A 62 13.026 5.068 2.882 1.00 0.00 C ATOM 986 O SER A 62 12.704 6.147 3.338 1.00 0.00 O ATOM 987 CB SER A 62 14.655 3.715 4.206 1.00 0.00 C ATOM 988 OG SER A 62 14.759 2.759 5.254 1.00 0.00 O ATOM 0 H SER A 62 13.501 1.903 2.947 1.00 0.00 H new ATOM 0 HA SER A 62 12.566 3.954 4.666 1.00 0.00 H new ATOM 0 HB2 SER A 62 15.267 3.409 3.357 1.00 0.00 H new ATOM 0 HB3 SER A 62 15.034 4.681 4.540 1.00 0.00 H new ATOM 0 HG SER A 62 15.696 2.674 5.527 1.00 0.00 H new ATOM 994 N THR A 63 13.247 4.913 1.606 1.00 0.00 N ATOM 995 CA THR A 63 13.106 6.070 0.678 1.00 0.00 C ATOM 996 C THR A 63 11.717 6.043 0.036 1.00 0.00 C ATOM 997 O THR A 63 11.430 6.791 -0.878 1.00 0.00 O ATOM 998 CB THR A 63 14.174 5.982 -0.416 1.00 0.00 C ATOM 999 OG1 THR A 63 14.200 4.663 -0.943 1.00 0.00 O ATOM 1000 CG2 THR A 63 15.541 6.324 0.178 1.00 0.00 C ATOM 0 H THR A 63 13.519 4.034 1.165 1.00 0.00 H new ATOM 0 HA THR A 63 13.232 6.998 1.235 1.00 0.00 H new ATOM 0 HB THR A 63 13.940 6.687 -1.213 1.00 0.00 H new ATOM 0 HG1 THR A 63 13.399 4.512 -1.487 1.00 0.00 H new ATOM 0 HG21 THR A 63 16.302 6.262 -0.600 1.00 0.00 H new ATOM 0 HG22 THR A 63 15.519 7.336 0.583 1.00 0.00 H new ATOM 0 HG23 THR A 63 15.778 5.619 0.975 1.00 0.00 H new ATOM 1008 N PHE A 64 10.852 5.188 0.507 1.00 0.00 N ATOM 1009 CA PHE A 64 9.481 5.117 -0.074 1.00 0.00 C ATOM 1010 C PHE A 64 8.557 6.073 0.684 1.00 0.00 C ATOM 1011 O PHE A 64 8.567 6.130 1.898 1.00 0.00 O ATOM 1012 CB PHE A 64 8.948 3.688 0.049 1.00 0.00 C ATOM 1013 CG PHE A 64 7.549 3.623 -0.516 1.00 0.00 C ATOM 1014 CD1 PHE A 64 7.352 3.642 -1.902 1.00 0.00 C ATOM 1015 CD2 PHE A 64 6.448 3.541 0.347 1.00 0.00 C ATOM 1016 CE1 PHE A 64 6.055 3.581 -2.425 1.00 0.00 C ATOM 1017 CE2 PHE A 64 5.152 3.480 -0.178 1.00 0.00 C ATOM 1018 CZ PHE A 64 4.955 3.500 -1.563 1.00 0.00 C ATOM 0 H PHE A 64 11.035 4.535 1.269 1.00 0.00 H new ATOM 0 HA PHE A 64 9.516 5.402 -1.125 1.00 0.00 H new ATOM 0 HB2 PHE A 64 9.600 2.998 -0.486 1.00 0.00 H new ATOM 0 HB3 PHE A 64 8.945 3.378 1.094 1.00 0.00 H new ATOM 0 HD1 PHE A 64 8.200 3.704 -2.567 1.00 0.00 H new ATOM 0 HD2 PHE A 64 6.599 3.525 1.416 1.00 0.00 H new ATOM 0 HE1 PHE A 64 5.903 3.596 -3.494 1.00 0.00 H new ATOM 0 HE2 PHE A 64 4.303 3.417 0.487 1.00 0.00 H new ATOM 0 HZ PHE A 64 3.955 3.453 -1.967 1.00 0.00 H new ATOM 1028 N ASP A 65 7.759 6.825 -0.022 1.00 0.00 N ATOM 1029 CA ASP A 65 6.833 7.773 0.658 1.00 0.00 C ATOM 1030 C ASP A 65 5.544 7.045 1.040 1.00 0.00 C ATOM 1031 O ASP A 65 4.763 6.660 0.193 1.00 0.00 O ATOM 1032 CB ASP A 65 6.503 8.932 -0.287 1.00 0.00 C ATOM 1033 CG ASP A 65 7.757 9.776 -0.519 1.00 0.00 C ATOM 1034 OD1 ASP A 65 8.840 9.278 -0.253 1.00 0.00 O ATOM 1035 OD2 ASP A 65 7.615 10.905 -0.958 1.00 0.00 O ATOM 0 H ASP A 65 7.708 6.824 -1.041 1.00 0.00 H new ATOM 0 HA ASP A 65 7.310 8.162 1.558 1.00 0.00 H new ATOM 0 HB2 ASP A 65 6.131 8.546 -1.236 1.00 0.00 H new ATOM 0 HB3 ASP A 65 5.711 9.548 0.139 1.00 0.00 H new ATOM 1040 N PHE A 66 5.315 6.850 2.309 1.00 0.00 N ATOM 1041 CA PHE A 66 4.083 6.132 2.744 1.00 0.00 C ATOM 1042 C PHE A 66 2.876 7.062 2.602 1.00 0.00 C ATOM 1043 O PHE A 66 1.853 6.687 2.065 1.00 0.00 O ATOM 1044 CB PHE A 66 4.229 5.706 4.205 1.00 0.00 C ATOM 1045 CG PHE A 66 2.974 4.995 4.651 1.00 0.00 C ATOM 1046 CD1 PHE A 66 2.668 3.728 4.140 1.00 0.00 C ATOM 1047 CD2 PHE A 66 2.115 5.604 5.575 1.00 0.00 C ATOM 1048 CE1 PHE A 66 1.504 3.069 4.553 1.00 0.00 C ATOM 1049 CE2 PHE A 66 0.951 4.944 5.988 1.00 0.00 C ATOM 1050 CZ PHE A 66 0.646 3.678 5.477 1.00 0.00 C ATOM 0 H PHE A 66 5.928 7.157 3.064 1.00 0.00 H new ATOM 0 HA PHE A 66 3.938 5.249 2.122 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.091 5.049 4.319 1.00 0.00 H new ATOM 0 HB3 PHE A 66 4.408 6.579 4.833 1.00 0.00 H new ATOM 0 HD1 PHE A 66 3.330 3.259 3.427 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.350 6.582 5.969 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.268 2.091 4.159 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.289 5.412 6.701 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.252 3.170 5.795 1.00 0.00 H new ATOM 1060 N ARG A 67 2.986 8.270 3.078 1.00 0.00 N ATOM 1061 CA ARG A 67 1.840 9.218 2.983 1.00 0.00 C ATOM 1062 C ARG A 67 1.419 9.364 1.520 1.00 0.00 C ATOM 1063 O ARG A 67 0.248 9.358 1.196 1.00 0.00 O ATOM 1064 CB ARG A 67 2.259 10.583 3.532 1.00 0.00 C ATOM 1065 CG ARG A 67 1.013 11.425 3.816 1.00 0.00 C ATOM 1066 CD ARG A 67 0.726 11.422 5.318 1.00 0.00 C ATOM 1067 NE ARG A 67 0.659 10.016 5.809 1.00 0.00 N ATOM 1068 CZ ARG A 67 0.761 9.765 7.085 1.00 0.00 C ATOM 1069 NH1 ARG A 67 0.920 10.745 7.931 1.00 0.00 N ATOM 1070 NH2 ARG A 67 0.703 8.534 7.514 1.00 0.00 N ATOM 0 H ARG A 67 3.821 8.643 3.530 1.00 0.00 H new ATOM 0 HA ARG A 67 1.002 8.834 3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 67 2.841 10.456 4.445 1.00 0.00 H new ATOM 0 HB3 ARG A 67 2.900 11.094 2.814 1.00 0.00 H new ATOM 0 HG2 ARG A 67 1.164 12.446 3.466 1.00 0.00 H new ATOM 0 HG3 ARG A 67 0.158 11.024 3.271 1.00 0.00 H new ATOM 0 HD2 ARG A 67 1.506 11.967 5.849 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -0.215 11.934 5.520 1.00 0.00 H new ATOM 0 HE ARG A 67 0.533 9.250 5.147 1.00 0.00 H new ATOM 0 HH11 ARG A 67 0.964 11.707 7.595 1.00 0.00 H new ATOM 0 HH12 ARG A 67 1.000 10.549 8.929 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.578 7.768 6.852 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.783 8.337 8.512 1.00 0.00 H new ATOM 1084 N THR A 68 2.365 9.497 0.631 1.00 0.00 N ATOM 1085 CA THR A 68 2.019 9.644 -0.812 1.00 0.00 C ATOM 1086 C THR A 68 2.063 8.274 -1.490 1.00 0.00 C ATOM 1087 O THR A 68 1.558 8.095 -2.580 1.00 0.00 O ATOM 1088 CB THR A 68 3.026 10.580 -1.484 1.00 0.00 C ATOM 1089 OG1 THR A 68 4.287 9.931 -1.576 1.00 0.00 O ATOM 1090 CG2 THR A 68 3.166 11.860 -0.659 1.00 0.00 C ATOM 0 H THR A 68 3.363 9.510 0.841 1.00 0.00 H new ATOM 0 HA THR A 68 1.016 10.062 -0.905 1.00 0.00 H new ATOM 0 HB THR A 68 2.675 10.833 -2.484 1.00 0.00 H new ATOM 0 HG1 THR A 68 4.932 10.529 -2.008 1.00 0.00 H new ATOM 0 HG21 THR A 68 3.884 12.526 -1.139 1.00 0.00 H new ATOM 0 HG22 THR A 68 2.198 12.357 -0.592 1.00 0.00 H new ATOM 0 HG23 THR A 68 3.516 11.611 0.343 1.00 0.00 H new ATOM 1098 N GLY A 69 2.663 7.305 -0.854 1.00 0.00 N ATOM 1099 CA GLY A 69 2.734 5.947 -1.462 1.00 0.00 C ATOM 1100 C GLY A 69 3.552 6.006 -2.754 1.00 0.00 C ATOM 1101 O GLY A 69 3.266 5.317 -3.712 1.00 0.00 O ATOM 0 H GLY A 69 3.107 7.395 0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 69 3.191 5.247 -0.762 1.00 0.00 H new ATOM 0 HA3 GLY A 69 1.730 5.578 -1.672 1.00 0.00 H new ATOM 1105 N LYS A 70 4.567 6.824 -2.786 1.00 0.00 N ATOM 1106 CA LYS A 70 5.397 6.935 -4.019 1.00 0.00 C ATOM 1107 C LYS A 70 6.866 6.692 -3.670 1.00 0.00 C ATOM 1108 O LYS A 70 7.303 6.954 -2.566 1.00 0.00 O ATOM 1109 CB LYS A 70 5.239 8.335 -4.618 1.00 0.00 C ATOM 1110 CG LYS A 70 3.793 8.533 -5.077 1.00 0.00 C ATOM 1111 CD LYS A 70 3.610 9.969 -5.576 1.00 0.00 C ATOM 1112 CE LYS A 70 4.155 10.089 -7.000 1.00 0.00 C ATOM 1113 NZ LYS A 70 3.837 11.440 -7.540 1.00 0.00 N ATOM 0 H LYS A 70 4.858 7.421 -2.012 1.00 0.00 H new ATOM 0 HA LYS A 70 5.069 6.191 -4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 70 5.504 9.091 -3.878 1.00 0.00 H new ATOM 0 HB3 LYS A 70 5.920 8.461 -5.460 1.00 0.00 H new ATOM 0 HG2 LYS A 70 3.552 7.827 -5.872 1.00 0.00 H new ATOM 0 HG3 LYS A 70 3.108 8.332 -4.253 1.00 0.00 H new ATOM 0 HD2 LYS A 70 2.555 10.240 -5.555 1.00 0.00 H new ATOM 0 HD3 LYS A 70 4.131 10.663 -4.917 1.00 0.00 H new ATOM 0 HE2 LYS A 70 5.233 9.929 -7.003 1.00 0.00 H new ATOM 0 HE3 LYS A 70 3.716 9.319 -7.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 4.207 11.523 -8.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 2.806 11.576 -7.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 4.276 12.166 -6.939 1.00 0.00 H new ATOM 1127 N MET A 71 7.632 6.191 -4.600 1.00 0.00 N ATOM 1128 CA MET A 71 9.074 5.936 -4.320 1.00 0.00 C ATOM 1129 C MET A 71 9.899 7.148 -4.758 1.00 0.00 C ATOM 1130 O MET A 71 9.878 7.545 -5.906 1.00 0.00 O ATOM 1131 CB MET A 71 9.532 4.700 -5.094 1.00 0.00 C ATOM 1132 CG MET A 71 11.002 4.415 -4.778 1.00 0.00 C ATOM 1133 SD MET A 71 11.182 4.065 -3.012 1.00 0.00 S ATOM 1134 CE MET A 71 11.493 2.288 -3.163 1.00 0.00 C ATOM 0 H MET A 71 7.322 5.947 -5.541 1.00 0.00 H new ATOM 0 HA MET A 71 9.214 5.768 -3.252 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.918 3.841 -4.824 1.00 0.00 H new ATOM 0 HB3 MET A 71 9.404 4.860 -6.165 1.00 0.00 H new ATOM 0 HG2 MET A 71 11.354 3.567 -5.365 1.00 0.00 H new ATOM 0 HG3 MET A 71 11.617 5.271 -5.055 1.00 0.00 H new ATOM 0 HE1 MET A 71 10.913 1.752 -2.412 1.00 0.00 H new ATOM 0 HE2 MET A 71 11.200 1.951 -4.157 1.00 0.00 H new ATOM 0 HE3 MET A 71 12.554 2.090 -3.011 1.00 0.00 H new ATOM 1144 N LEU A 72 10.629 7.739 -3.852 1.00 0.00 N ATOM 1145 CA LEU A 72 11.457 8.923 -4.217 1.00 0.00 C ATOM 1146 C LEU A 72 12.911 8.486 -4.414 1.00 0.00 C ATOM 1147 CB LEU A 72 11.384 9.963 -3.098 1.00 0.00 C ATOM 1148 CG LEU A 72 12.260 11.163 -3.457 1.00 0.00 C ATOM 1149 CD1 LEU A 72 11.792 11.758 -4.786 1.00 0.00 C ATOM 1150 CD2 LEU A 72 12.146 12.223 -2.357 1.00 0.00 C ATOM 0 H LEU A 72 10.688 7.453 -2.875 1.00 0.00 H new ATOM 0 HA LEU A 72 11.079 9.359 -5.142 1.00 0.00 H new ATOM 0 HB2 LEU A 72 10.352 10.283 -2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 72 11.718 9.524 -2.158 1.00 0.00 H new ATOM 0 HG LEU A 72 13.297 10.841 -3.548 1.00 0.00 H new ATOM 0 HD11 LEU A 72 12.417 12.614 -5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 72 11.870 11.004 -5.570 1.00 0.00 H new ATOM 0 HD13 LEU A 72 10.755 12.080 -4.695 1.00 0.00 H new ATOM 0 HD21 LEU A 72 12.770 13.080 -2.611 1.00 0.00 H new ATOM 0 HD22 LEU A 72 11.108 12.544 -2.267 1.00 0.00 H new ATOM 0 HD23 LEU A 72 12.478 11.801 -1.409 1.00 0.00 H new