USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 39 CDCD :(H bumps) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -49:sc= 0.764 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 21:sc= 0.413 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0544 X(o=-0.054,f=0) USER MOD Single : A 28 HIS :FLIP no HD1:sc= -2.62 F(o=-5.4!,f=-2.6) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 11.295 -5.186 -13.130 1.00 0.00 C HETATM 2 O ACE A 0 11.186 -4.186 -12.424 1.00 0.00 O HETATM 3 CH3 ACE A 0 11.384 -5.057 -14.612 1.00 0.00 C HETATM 0 H1 ACE A 0 12.327 -5.481 -14.958 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.554 -5.592 -15.074 1.00 0.00 H new HETATM 0 H3 ACE A 0 11.336 -4.004 -14.889 1.00 0.00 H new ATOM 7 N TRP A 1 11.342 -6.428 -12.673 1.00 0.00 N ATOM 8 CA TRP A 1 11.264 -6.703 -11.249 1.00 0.00 C ATOM 9 C TRP A 1 11.484 -8.204 -11.044 1.00 0.00 C ATOM 10 O TRP A 1 10.918 -9.021 -11.767 1.00 0.00 O ATOM 11 CB TRP A 1 9.940 -6.208 -10.664 1.00 0.00 C ATOM 12 CG TRP A 1 10.087 -5.428 -9.357 1.00 0.00 C ATOM 13 CD1 TRP A 1 10.310 -5.913 -8.128 1.00 0.00 C ATOM 14 CD2 TRP A 1 10.015 -3.995 -9.197 1.00 0.00 C ATOM 15 NE1 TRP A 1 10.386 -4.901 -7.191 1.00 0.00 N ATOM 16 CE2 TRP A 1 10.200 -3.699 -7.863 1.00 0.00 C ATOM 17 CE3 TRP A 1 9.798 -2.983 -10.150 1.00 0.00 C ATOM 18 CZ2 TRP A 1 10.189 -2.393 -7.358 1.00 0.00 C ATOM 19 CZ3 TRP A 1 9.790 -1.684 -9.631 1.00 0.00 C ATOM 20 CH2 TRP A 1 9.975 -1.368 -8.289 1.00 0.00 C ATOM 0 H TRP A 1 11.433 -7.255 -13.263 1.00 0.00 H new ATOM 0 HA TRP A 1 12.040 -6.160 -10.710 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.445 -5.574 -11.399 1.00 0.00 H new ATOM 0 HB3 TRP A 1 9.288 -7.065 -10.492 1.00 0.00 H new ATOM 0 HD1 TRP A 1 10.417 -6.963 -7.899 1.00 0.00 H new ATOM 0 HE1 TRP A 1 10.549 -5.015 -6.191 1.00 0.00 H new ATOM 0 HE3 TRP A 1 9.649 -3.192 -11.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 10.337 -2.187 -6.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 9.629 -0.869 -10.321 1.00 0.00 H new ATOM 0 HH2 TRP A 1 9.954 -0.338 -7.966 1.00 0.00 H new ATOM 31 N PRO A 2 12.365 -8.557 -10.088 1.00 0.00 N ATOM 32 CA PRO A 2 12.666 -9.955 -9.708 1.00 0.00 C ATOM 33 C PRO A 2 11.493 -10.671 -9.002 1.00 0.00 C ATOM 34 O PRO A 2 10.570 -9.987 -8.546 1.00 0.00 O ATOM 35 CB PRO A 2 13.900 -9.842 -8.803 1.00 0.00 C ATOM 36 CG PRO A 2 13.748 -8.472 -8.150 1.00 0.00 C ATOM 37 CD PRO A 2 13.200 -7.626 -9.297 1.00 0.00 C ATOM 0 HA PRO A 2 12.843 -10.573 -10.588 1.00 0.00 H new ATOM 0 HB2 PRO A 2 13.925 -10.639 -8.060 1.00 0.00 H new ATOM 0 HB3 PRO A 2 14.824 -9.912 -9.376 1.00 0.00 H new ATOM 0 HG2 PRO A 2 13.064 -8.499 -7.302 1.00 0.00 H new ATOM 0 HG3 PRO A 2 14.699 -8.089 -7.781 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.612 -6.787 -8.924 1.00 0.00 H new ATOM 0 HD3 PRO A 2 14.006 -7.208 -9.900 1.00 0.00 H new ATOM 45 N PRO A 3 11.500 -12.009 -8.928 1.00 0.00 N ATOM 46 CA PRO A 3 10.521 -12.799 -8.141 1.00 0.00 C ATOM 47 C PRO A 3 10.572 -12.559 -6.618 1.00 0.00 C ATOM 48 O PRO A 3 9.691 -13.014 -5.890 1.00 0.00 O ATOM 49 CB PRO A 3 10.799 -14.259 -8.505 1.00 0.00 C ATOM 50 CG PRO A 3 12.276 -14.257 -8.896 1.00 0.00 C ATOM 51 CD PRO A 3 12.436 -12.923 -9.624 1.00 0.00 C ATOM 0 HA PRO A 3 9.507 -12.490 -8.395 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.608 -14.925 -7.664 1.00 0.00 H new ATOM 0 HB3 PRO A 3 10.167 -14.594 -9.327 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.925 -14.321 -8.023 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.524 -15.101 -9.540 1.00 0.00 H new ATOM 0 HD2 PRO A 3 13.462 -12.560 -9.567 1.00 0.00 H new ATOM 0 HD3 PRO A 3 12.189 -13.015 -10.682 1.00 0.00 H new ATOM 59 N ARG A 4 11.712 -12.056 -6.152 1.00 0.00 N ATOM 60 CA ARG A 4 11.937 -11.554 -4.778 1.00 0.00 C ATOM 61 C ARG A 4 10.910 -10.481 -4.356 1.00 0.00 C ATOM 62 O ARG A 4 10.158 -9.960 -5.176 1.00 0.00 O ATOM 63 CB ARG A 4 13.348 -10.950 -4.730 1.00 0.00 C ATOM 64 CG ARG A 4 14.472 -11.993 -4.774 1.00 0.00 C ATOM 65 CD ARG A 4 14.755 -12.551 -3.377 1.00 0.00 C ATOM 66 NE ARG A 4 14.666 -14.022 -3.374 1.00 0.00 N ATOM 67 CZ ARG A 4 13.630 -14.742 -2.935 1.00 0.00 C ATOM 68 NH1 ARG A 4 12.516 -14.176 -2.490 1.00 0.00 N ATOM 69 NH2 ARG A 4 13.682 -16.064 -2.953 1.00 0.00 N ATOM 0 H ARG A 4 12.545 -11.979 -6.736 1.00 0.00 H new ATOM 0 HA ARG A 4 11.824 -12.387 -4.084 1.00 0.00 H new ATOM 0 HB2 ARG A 4 13.468 -10.265 -5.569 1.00 0.00 H new ATOM 0 HB3 ARG A 4 13.449 -10.359 -3.819 1.00 0.00 H new ATOM 0 HG2 ARG A 4 14.193 -12.806 -5.445 1.00 0.00 H new ATOM 0 HG3 ARG A 4 15.377 -11.541 -5.180 1.00 0.00 H new ATOM 0 HD2 ARG A 4 15.748 -12.241 -3.051 1.00 0.00 H new ATOM 0 HD3 ARG A 4 14.042 -12.137 -2.664 1.00 0.00 H new ATOM 0 HE ARG A 4 15.467 -14.536 -3.740 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.431 -13.160 -2.476 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.744 -14.757 -2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 4 14.515 -16.537 -3.303 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.889 -16.610 -2.617 1.00 0.00 H new ATOM 83 N SER A 5 10.934 -10.152 -3.063 1.00 0.00 N ATOM 84 CA SER A 5 10.108 -9.087 -2.448 1.00 0.00 C ATOM 85 C SER A 5 10.060 -7.783 -3.262 1.00 0.00 C ATOM 86 O SER A 5 11.075 -7.293 -3.757 1.00 0.00 O ATOM 87 CB SER A 5 10.654 -8.747 -1.060 1.00 0.00 C ATOM 88 OG SER A 5 10.558 -9.862 -0.173 1.00 0.00 O ATOM 0 H SER A 5 11.539 -10.624 -2.391 1.00 0.00 H new ATOM 0 HA SER A 5 9.096 -9.489 -2.406 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.695 -8.436 -1.144 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.101 -7.903 -0.647 1.00 0.00 H new ATOM 0 HG SER A 5 10.916 -9.614 0.705 1.00 0.00 H new ATOM 94 N TYR A 6 8.901 -7.140 -3.179 1.00 0.00 N ATOM 95 CA TYR A 6 8.579 -5.950 -3.993 1.00 0.00 C ATOM 96 C TYR A 6 8.415 -4.695 -3.121 1.00 0.00 C ATOM 97 O TYR A 6 7.887 -4.741 -2.011 1.00 0.00 O ATOM 98 CB TYR A 6 7.288 -6.194 -4.783 1.00 0.00 C ATOM 99 CG TYR A 6 7.257 -7.545 -5.513 1.00 0.00 C ATOM 100 CD1 TYR A 6 6.778 -8.664 -4.851 1.00 0.00 C ATOM 101 CD2 TYR A 6 7.760 -7.658 -6.798 1.00 0.00 C ATOM 102 CE1 TYR A 6 6.802 -9.905 -5.471 1.00 0.00 C ATOM 103 CE2 TYR A 6 7.811 -8.899 -7.417 1.00 0.00 C ATOM 104 CZ TYR A 6 7.318 -10.024 -6.758 1.00 0.00 C ATOM 105 OH TYR A 6 7.185 -11.188 -7.431 1.00 0.00 O ATOM 0 H TYR A 6 8.150 -7.421 -2.548 1.00 0.00 H new ATOM 0 HA TYR A 6 9.410 -5.782 -4.678 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.439 -6.140 -4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.162 -5.394 -5.512 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.385 -8.570 -3.850 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.113 -6.780 -7.319 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.422 -10.775 -4.957 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.232 -8.993 -8.407 1.00 0.00 H new ATOM 0 HH TYR A 6 7.599 -11.104 -8.315 1.00 0.00 H new ATOM 115 N THR A 7 8.888 -3.587 -3.675 1.00 0.00 N ATOM 116 CA THR A 7 8.924 -2.247 -3.044 1.00 0.00 C ATOM 117 C THR A 7 7.587 -1.519 -3.292 1.00 0.00 C ATOM 118 O THR A 7 6.970 -1.724 -4.335 1.00 0.00 O ATOM 119 CB THR A 7 10.089 -1.472 -3.685 1.00 0.00 C ATOM 120 OG1 THR A 7 11.244 -2.316 -3.742 1.00 0.00 O ATOM 121 CG2 THR A 7 10.454 -0.194 -2.929 1.00 0.00 C ATOM 0 H THR A 7 9.277 -3.583 -4.618 1.00 0.00 H new ATOM 0 HA THR A 7 9.068 -2.323 -1.966 1.00 0.00 H new ATOM 0 HB THR A 7 9.759 -1.178 -4.681 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.987 -1.826 -4.151 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.282 0.303 -3.434 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.592 0.472 -2.903 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.749 -0.446 -1.910 1.00 0.00 H new ATOM 129 N CYS A 8 7.239 -0.563 -2.424 1.00 0.00 N ATOM 130 CA CYS A 8 5.977 0.151 -2.539 1.00 0.00 C ATOM 131 C CYS A 8 6.262 1.541 -3.109 1.00 0.00 C ATOM 132 O CYS A 8 5.361 2.202 -3.622 1.00 0.00 O ATOM 133 CB CYS A 8 5.244 0.222 -1.199 1.00 0.00 C ATOM 134 SG CYS A 8 3.480 -0.209 -1.426 1.00 0.00 S ATOM 0 H CYS A 8 7.818 -0.271 -1.637 1.00 0.00 H new ATOM 0 HA CYS A 8 5.311 -0.387 -3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.705 -0.462 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.331 1.225 -0.780 1.00 0.00 H new ATOM 139 N SER A 9 7.544 1.909 -3.213 1.00 0.00 N ATOM 140 CA SER A 9 8.118 3.244 -3.554 1.00 0.00 C ATOM 141 C SER A 9 7.990 4.245 -2.396 1.00 0.00 C ATOM 142 O SER A 9 8.995 4.575 -1.773 1.00 0.00 O ATOM 143 CB SER A 9 7.658 3.866 -4.886 1.00 0.00 C ATOM 144 OG SER A 9 6.379 4.513 -4.817 1.00 0.00 O ATOM 0 H SER A 9 8.285 1.228 -3.048 1.00 0.00 H new ATOM 0 HA SER A 9 9.173 3.022 -3.716 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.403 4.591 -5.213 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.618 3.085 -5.645 1.00 0.00 H new ATOM 0 HG SER A 9 5.731 3.913 -4.392 1.00 0.00 H new ATOM 150 N PHE A 10 6.758 4.404 -1.924 1.00 0.00 N ATOM 151 CA PHE A 10 6.409 5.291 -0.797 1.00 0.00 C ATOM 152 C PHE A 10 7.000 4.861 0.555 1.00 0.00 C ATOM 153 O PHE A 10 7.559 5.712 1.241 1.00 0.00 O ATOM 154 CB PHE A 10 4.902 5.295 -0.673 1.00 0.00 C ATOM 155 CG PHE A 10 4.183 6.639 -0.733 1.00 0.00 C ATOM 156 CD1 PHE A 10 3.965 7.361 0.435 1.00 0.00 C ATOM 157 CD2 PHE A 10 3.498 6.972 -1.894 1.00 0.00 C ATOM 158 CE1 PHE A 10 3.057 8.414 0.439 1.00 0.00 C ATOM 159 CE2 PHE A 10 2.588 8.021 -1.889 1.00 0.00 C ATOM 160 CZ PHE A 10 2.367 8.743 -0.722 1.00 0.00 C ATOM 0 H PHE A 10 5.952 3.915 -2.315 1.00 0.00 H new ATOM 0 HA PHE A 10 6.829 6.272 -1.018 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.500 4.665 -1.467 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.643 4.820 0.273 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.500 7.104 1.337 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.673 6.414 -2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.888 8.977 1.345 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.052 8.276 -2.791 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.660 9.559 -0.717 1.00 0.00 H new ATOM 170 N CYS A 11 6.900 3.576 0.934 1.00 0.00 N ATOM 171 CA CYS A 11 7.567 3.149 2.154 1.00 0.00 C ATOM 172 C CYS A 11 8.912 2.528 1.774 1.00 0.00 C ATOM 173 O CYS A 11 9.673 2.108 2.644 1.00 0.00 O ATOM 174 CB CYS A 11 6.700 2.183 2.963 1.00 0.00 C ATOM 175 SG CYS A 11 6.372 0.670 1.988 1.00 0.00 S ATOM 0 H CYS A 11 6.386 2.851 0.433 1.00 0.00 H new ATOM 0 HA CYS A 11 7.736 4.010 2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.203 1.923 3.895 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.759 2.664 3.232 1.00 0.00 H new ATOM 180 N LYS A 12 9.324 2.613 0.504 1.00 0.00 N ATOM 181 CA LYS A 12 10.497 1.905 -0.070 1.00 0.00 C ATOM 182 C LYS A 12 10.808 0.487 0.486 1.00 0.00 C ATOM 183 O LYS A 12 11.827 -0.109 0.145 1.00 0.00 O ATOM 184 CB LYS A 12 11.727 2.834 -0.019 1.00 0.00 C ATOM 185 CG LYS A 12 12.371 2.925 1.370 1.00 0.00 C ATOM 186 CD LYS A 12 13.442 4.004 1.505 1.00 0.00 C ATOM 187 CE LYS A 12 14.219 3.738 2.796 1.00 0.00 C ATOM 188 NZ LYS A 12 14.903 4.937 3.297 1.00 0.00 N ATOM 0 H LYS A 12 8.841 3.193 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 12 10.221 1.684 -1.101 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.470 2.478 -0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.431 3.833 -0.339 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.590 3.113 2.106 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.814 1.960 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.112 3.985 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.985 4.993 1.532 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.534 3.369 3.559 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.953 2.952 2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 15.414 4.705 4.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.577 5.276 2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.202 5.680 3.492 1.00 0.00 H new ATOM 202 N ARG A 13 9.799 -0.134 1.095 1.00 0.00 N ATOM 203 CA ARG A 13 9.953 -1.401 1.827 1.00 0.00 C ATOM 204 C ARG A 13 9.600 -2.574 0.908 1.00 0.00 C ATOM 205 O ARG A 13 8.657 -2.516 0.119 1.00 0.00 O ATOM 206 CB ARG A 13 9.035 -1.431 3.055 1.00 0.00 C ATOM 207 CG ARG A 13 9.783 -1.962 4.283 1.00 0.00 C ATOM 208 CD ARG A 13 8.896 -2.718 5.283 1.00 0.00 C ATOM 209 NE ARG A 13 7.831 -1.900 5.899 1.00 0.00 N ATOM 210 CZ ARG A 13 7.888 -1.244 7.063 1.00 0.00 C ATOM 211 NH1 ARG A 13 9.021 -1.066 7.730 1.00 0.00 N ATOM 212 NH2 ARG A 13 6.808 -0.637 7.532 1.00 0.00 N ATOM 0 H ARG A 13 8.844 0.226 1.097 1.00 0.00 H new ATOM 0 HA ARG A 13 10.989 -1.485 2.156 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.660 -0.428 3.258 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.169 -2.060 2.851 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.581 -2.625 3.949 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.257 -1.125 4.796 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.437 -3.565 4.774 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.527 -3.125 6.073 1.00 0.00 H new ATOM 0 HE ARG A 13 6.956 -1.828 5.379 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.895 -1.436 7.358 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.018 -0.559 8.615 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.935 -0.671 7.006 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.849 -0.136 8.420 1.00 0.00 H new ATOM 226 N GLU A 14 10.455 -3.579 1.006 1.00 0.00 N ATOM 227 CA GLU A 14 10.313 -4.839 0.252 1.00 0.00 C ATOM 228 C GLU A 14 9.362 -5.799 0.987 1.00 0.00 C ATOM 229 O GLU A 14 9.592 -6.166 2.137 1.00 0.00 O ATOM 230 CB GLU A 14 11.660 -5.534 0.033 1.00 0.00 C ATOM 231 CG GLU A 14 12.648 -4.784 -0.867 1.00 0.00 C ATOM 232 CD GLU A 14 13.555 -3.859 -0.053 1.00 0.00 C ATOM 233 OE1 GLU A 14 14.543 -4.388 0.507 1.00 0.00 O ATOM 234 OE2 GLU A 14 13.226 -2.661 0.012 1.00 0.00 O ATOM 0 H GLU A 14 11.276 -3.555 1.611 1.00 0.00 H new ATOM 0 HA GLU A 14 9.901 -4.581 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.129 -5.695 1.004 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.476 -6.518 -0.399 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.257 -5.501 -1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.099 -4.200 -1.605 1.00 0.00 H new ATOM 241 N PHE A 15 8.301 -6.161 0.286 1.00 0.00 N ATOM 242 CA PHE A 15 7.279 -7.098 0.798 1.00 0.00 C ATOM 243 C PHE A 15 7.204 -8.390 -0.034 1.00 0.00 C ATOM 244 O PHE A 15 7.144 -8.345 -1.261 1.00 0.00 O ATOM 245 CB PHE A 15 5.902 -6.444 0.751 1.00 0.00 C ATOM 246 CG PHE A 15 5.763 -5.126 1.512 1.00 0.00 C ATOM 247 CD1 PHE A 15 5.450 -5.163 2.862 1.00 0.00 C ATOM 248 CD2 PHE A 15 5.768 -3.915 0.828 1.00 0.00 C ATOM 249 CE1 PHE A 15 5.146 -3.990 3.537 1.00 0.00 C ATOM 250 CE2 PHE A 15 5.446 -2.743 1.499 1.00 0.00 C ATOM 251 CZ PHE A 15 5.151 -2.779 2.856 1.00 0.00 C ATOM 0 H PHE A 15 8.111 -5.821 -0.657 1.00 0.00 H new ATOM 0 HA PHE A 15 7.568 -7.346 1.819 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.640 -6.268 -0.292 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.172 -7.149 1.148 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.443 -6.106 3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.021 -3.886 -0.221 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.906 -4.018 4.590 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.425 -1.804 0.966 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.925 -1.864 3.383 1.00 0.00 H new ATOM 261 N ARG A 16 6.948 -9.478 0.684 1.00 0.00 N ATOM 262 CA ARG A 16 6.818 -10.843 0.115 1.00 0.00 C ATOM 263 C ARG A 16 5.394 -11.166 -0.401 1.00 0.00 C ATOM 264 O ARG A 16 4.831 -12.238 -0.181 1.00 0.00 O ATOM 265 CB ARG A 16 7.253 -11.848 1.184 1.00 0.00 C ATOM 266 CG ARG A 16 8.282 -12.827 0.617 1.00 0.00 C ATOM 267 CD ARG A 16 8.502 -14.033 1.539 1.00 0.00 C ATOM 268 NE ARG A 16 7.444 -15.054 1.388 1.00 0.00 N ATOM 269 CZ ARG A 16 7.275 -15.894 0.359 1.00 0.00 C ATOM 270 NH1 ARG A 16 7.993 -15.811 -0.753 1.00 0.00 N ATOM 271 NH2 ARG A 16 6.311 -16.802 0.393 1.00 0.00 N ATOM 0 H ARG A 16 6.820 -9.451 1.696 1.00 0.00 H new ATOM 0 HA ARG A 16 7.460 -10.907 -0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.678 -11.319 2.037 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.385 -12.396 1.550 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.950 -13.175 -0.361 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.229 -12.309 0.466 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.471 -14.482 1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.533 -13.695 2.575 1.00 0.00 H new ATOM 0 HE ARG A 16 6.770 -15.127 2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.705 -15.087 -0.847 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.833 -16.471 -1.514 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.696 -16.862 1.204 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.184 -17.441 -0.392 1.00 0.00 H new ATOM 285 N SER A 17 4.767 -10.161 -1.001 1.00 0.00 N ATOM 286 CA SER A 17 3.387 -10.258 -1.532 1.00 0.00 C ATOM 287 C SER A 17 3.174 -9.355 -2.756 1.00 0.00 C ATOM 288 O SER A 17 4.089 -8.654 -3.178 1.00 0.00 O ATOM 289 CB SER A 17 2.375 -9.914 -0.435 1.00 0.00 C ATOM 290 OG SER A 17 2.179 -11.044 0.415 1.00 0.00 O ATOM 0 H SER A 17 5.193 -9.245 -1.140 1.00 0.00 H new ATOM 0 HA SER A 17 3.232 -11.287 -1.857 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.732 -9.066 0.149 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.427 -9.616 -0.883 1.00 0.00 H new ATOM 0 HG SER A 17 2.943 -11.652 0.332 1.00 0.00 H new ATOM 296 N ALA A 18 1.975 -9.433 -3.323 1.00 0.00 N ATOM 297 CA ALA A 18 1.555 -8.563 -4.445 1.00 0.00 C ATOM 298 C ALA A 18 0.284 -7.752 -4.124 1.00 0.00 C ATOM 299 O ALA A 18 0.348 -6.539 -3.943 1.00 0.00 O ATOM 300 CB ALA A 18 1.401 -9.392 -5.723 1.00 0.00 C ATOM 0 H ALA A 18 1.259 -10.096 -3.027 1.00 0.00 H new ATOM 0 HA ALA A 18 2.341 -7.825 -4.606 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.092 -8.743 -6.542 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.354 -9.860 -5.970 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.647 -10.164 -5.567 1.00 0.00 H new ATOM 306 N GLN A 19 -0.832 -8.450 -3.910 1.00 0.00 N ATOM 307 CA GLN A 19 -2.126 -7.821 -3.552 1.00 0.00 C ATOM 308 C GLN A 19 -2.114 -7.009 -2.246 1.00 0.00 C ATOM 309 O GLN A 19 -2.614 -5.885 -2.230 1.00 0.00 O ATOM 310 CB GLN A 19 -3.237 -8.869 -3.549 1.00 0.00 C ATOM 311 CG GLN A 19 -3.599 -9.218 -4.995 1.00 0.00 C ATOM 312 CD GLN A 19 -4.317 -10.562 -5.096 1.00 0.00 C ATOM 313 OE1 GLN A 19 -3.729 -11.616 -4.911 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.598 -10.545 -5.386 1.00 0.00 N ATOM 0 H GLN A 19 -0.876 -9.467 -3.977 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.321 -7.080 -4.327 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.910 -9.762 -3.017 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.113 -8.488 -3.024 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.235 -8.435 -5.409 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.692 -9.245 -5.599 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.075 -9.656 -5.538 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.116 -11.421 -5.459 1.00 0.00 H new ATOM 323 N ALA A 20 -1.360 -7.503 -1.261 1.00 0.00 N ATOM 324 CA ALA A 20 -1.082 -6.754 -0.018 1.00 0.00 C ATOM 325 C ALA A 20 -0.462 -5.370 -0.294 1.00 0.00 C ATOM 326 O ALA A 20 -0.972 -4.392 0.227 1.00 0.00 O ATOM 327 CB ALA A 20 -0.170 -7.562 0.906 1.00 0.00 C ATOM 0 H ALA A 20 -0.925 -8.425 -1.295 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.041 -6.591 0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.023 -6.993 1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.655 -8.504 1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.773 -7.766 0.399 1.00 0.00 H new ATOM 333 N LEU A 21 0.358 -5.288 -1.341 1.00 0.00 N ATOM 334 CA LEU A 21 1.075 -4.062 -1.756 1.00 0.00 C ATOM 335 C LEU A 21 0.201 -3.092 -2.555 1.00 0.00 C ATOM 336 O LEU A 21 0.246 -1.904 -2.275 1.00 0.00 O ATOM 337 CB LEU A 21 2.304 -4.364 -2.612 1.00 0.00 C ATOM 338 CG LEU A 21 3.490 -4.915 -1.826 1.00 0.00 C ATOM 339 CD1 LEU A 21 3.228 -6.336 -1.332 1.00 0.00 C ATOM 340 CD2 LEU A 21 4.721 -4.880 -2.723 1.00 0.00 C ATOM 0 H LEU A 21 0.553 -6.086 -1.945 1.00 0.00 H new ATOM 0 HA LEU A 21 1.370 -3.601 -0.814 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.028 -5.082 -3.384 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.612 -3.451 -3.121 1.00 0.00 H new ATOM 0 HG LEU A 21 3.649 -4.297 -0.943 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.095 -6.694 -0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.354 -6.340 -0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.048 -6.990 -2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.580 -5.271 -2.177 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.544 -5.492 -3.608 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.921 -3.852 -3.027 1.00 0.00 H new ATOM 352 N GLY A 22 -0.568 -3.616 -3.520 1.00 0.00 N ATOM 353 CA GLY A 22 -1.561 -2.808 -4.270 1.00 0.00 C ATOM 354 C GLY A 22 -2.489 -2.043 -3.305 1.00 0.00 C ATOM 355 O GLY A 22 -2.460 -0.815 -3.252 1.00 0.00 O ATOM 0 H GLY A 22 -0.527 -4.595 -3.805 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.045 -2.102 -4.921 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.154 -3.458 -4.913 1.00 0.00 H new ATOM 359 N GLY A 23 -3.054 -2.823 -2.375 1.00 0.00 N ATOM 360 CA GLY A 23 -3.876 -2.285 -1.268 1.00 0.00 C ATOM 361 C GLY A 23 -3.087 -1.372 -0.311 1.00 0.00 C ATOM 362 O GLY A 23 -3.561 -0.297 0.050 1.00 0.00 O ATOM 0 H GLY A 23 -2.959 -3.839 -2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.713 -1.725 -1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.298 -3.115 -0.702 1.00 0.00 H new ATOM 366 N HIS A 24 -1.840 -1.751 -0.019 1.00 0.00 N ATOM 367 CA HIS A 24 -1.040 -1.065 0.980 1.00 0.00 C ATOM 368 C HIS A 24 -0.581 0.287 0.428 1.00 0.00 C ATOM 369 O HIS A 24 -0.445 1.253 1.178 1.00 0.00 O ATOM 370 CB HIS A 24 0.125 -1.942 1.443 1.00 0.00 C ATOM 371 CG HIS A 24 1.200 -1.193 2.190 1.00 0.00 C ATOM 372 ND1 HIS A 24 1.602 -1.534 3.470 1.00 0.00 N ATOM 373 CD2 HIS A 24 1.955 -0.116 1.824 1.00 0.00 C ATOM 374 CE1 HIS A 24 2.554 -0.694 3.848 1.00 0.00 C ATOM 375 NE2 HIS A 24 2.771 0.185 2.826 1.00 0.00 N ATOM 0 H HIS A 24 -1.367 -2.535 -0.468 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.646 -0.872 1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.263 -2.734 2.083 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.571 -2.425 0.573 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.228 -2.302 4.028 1.00 0.00 H new ATOM 0 HD2 HIS A 24 1.898 0.403 0.879 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.068 -0.703 4.798 1.00 0.00 H new ATOM 383 N MET A 25 -0.256 0.320 -0.866 1.00 0.00 N ATOM 384 CA MET A 25 0.080 1.543 -1.616 1.00 0.00 C ATOM 385 C MET A 25 -1.127 2.486 -1.725 1.00 0.00 C ATOM 386 O MET A 25 -0.983 3.687 -1.519 1.00 0.00 O ATOM 387 CB MET A 25 0.615 1.194 -3.008 1.00 0.00 C ATOM 388 CG MET A 25 1.641 2.237 -3.460 1.00 0.00 C ATOM 389 SD MET A 25 2.437 1.862 -5.063 1.00 0.00 S ATOM 390 CE MET A 25 1.330 2.724 -6.158 1.00 0.00 C ATOM 0 H MET A 25 -0.217 -0.522 -1.440 1.00 0.00 H new ATOM 0 HA MET A 25 0.861 2.064 -1.063 1.00 0.00 H new ATOM 0 HB2 MET A 25 1.074 0.206 -2.991 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.208 1.151 -3.721 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.149 3.207 -3.530 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.413 2.325 -2.696 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.667 2.601 -7.187 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.325 2.316 -6.054 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.319 3.784 -5.904 1.00 0.00 H new ATOM 400 N ASN A 26 -2.318 1.917 -1.916 1.00 0.00 N ATOM 401 CA ASN A 26 -3.577 2.686 -1.850 1.00 0.00 C ATOM 402 C ASN A 26 -3.805 3.311 -0.458 1.00 0.00 C ATOM 403 O ASN A 26 -4.467 4.338 -0.356 1.00 0.00 O ATOM 404 CB ASN A 26 -4.773 1.809 -2.239 1.00 0.00 C ATOM 405 CG ASN A 26 -6.005 2.642 -2.621 1.00 0.00 C ATOM 406 OD1 ASN A 26 -6.263 2.937 -3.778 1.00 0.00 O ATOM 407 ND2 ASN A 26 -6.758 3.099 -1.645 1.00 0.00 N ATOM 0 H ASN A 26 -2.445 0.925 -2.118 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.488 3.502 -2.567 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.495 1.170 -3.077 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.025 1.152 -1.407 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.556 3.699 -1.855 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.544 2.854 -0.678 1.00 0.00 H new ATOM 414 N VAL A 27 -3.359 2.659 0.618 1.00 0.00 N ATOM 415 CA VAL A 27 -3.450 3.263 1.967 1.00 0.00 C ATOM 416 C VAL A 27 -2.542 4.500 2.177 1.00 0.00 C ATOM 417 O VAL A 27 -2.701 5.208 3.172 1.00 0.00 O ATOM 418 CB VAL A 27 -3.367 2.190 3.078 1.00 0.00 C ATOM 419 CG1 VAL A 27 -1.975 1.922 3.664 1.00 0.00 C ATOM 420 CG2 VAL A 27 -4.367 2.518 4.189 1.00 0.00 C ATOM 0 H VAL A 27 -2.938 1.730 0.594 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.448 3.694 2.048 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.623 1.254 2.581 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.046 1.152 4.432 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.306 1.585 2.872 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.583 2.839 4.104 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.305 1.760 4.970 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.133 3.495 4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.376 2.534 3.777 1.00 0.00 H new ATOM 430 N HIS A 28 -1.562 4.702 1.287 1.00 0.00 N ATOM 431 CA HIS A 28 -0.611 5.796 1.377 1.00 0.00 C ATOM 432 C HIS A 28 -1.351 7.131 1.262 1.00 0.00 C ATOM 433 O HIS A 28 -1.635 7.594 0.158 1.00 0.00 O ATOM 434 CB HIS A 28 0.496 5.641 0.332 1.00 0.00 C ATOM 435 CG HIS A 28 1.447 4.502 0.612 1.00 0.00 C ATOM 436 ND1 HIS A 28 2.213 3.752 -0.232 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 1.691 4.024 1.889 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 2.888 2.865 0.489 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 2.565 3.033 1.804 1.00 0.00 N flip ATOM 0 H HIS A 28 -1.413 4.099 0.478 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.119 5.775 2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 28 0.040 5.488 -0.646 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.063 6.570 0.278 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.244 4.396 2.799 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.579 2.132 0.099 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.933 2.490 2.585 1.00 0.00 H new ATOM 447 N ARG A 29 -1.664 7.753 2.402 1.00 0.00 N ATOM 448 CA ARG A 29 -2.271 9.107 2.488 1.00 0.00 C ATOM 449 C ARG A 29 -3.550 9.248 1.623 1.00 0.00 C ATOM 450 O ARG A 29 -3.767 10.209 0.881 1.00 0.00 O ATOM 451 CB ARG A 29 -1.199 10.162 2.153 1.00 0.00 C ATOM 452 CG ARG A 29 -1.605 11.595 2.517 1.00 0.00 C ATOM 453 CD ARG A 29 -1.363 12.530 1.328 1.00 0.00 C ATOM 454 NE ARG A 29 -1.715 13.925 1.657 1.00 0.00 N ATOM 455 CZ ARG A 29 -2.935 14.465 1.746 1.00 0.00 C ATOM 456 NH1 ARG A 29 -4.040 13.809 1.413 1.00 0.00 N ATOM 457 NH2 ARG A 29 -3.055 15.740 2.089 1.00 0.00 N ATOM 0 H ARG A 29 -1.504 7.330 3.316 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.613 9.273 3.509 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.278 9.910 2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.979 10.117 1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.657 11.622 2.802 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.032 11.935 3.380 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.316 12.478 1.030 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.954 12.196 0.475 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.933 14.554 1.839 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.980 12.850 1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.949 14.264 1.498 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.222 16.297 2.281 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.980 16.164 2.160 1.00 0.00 H new ATOM 471 N ARG A 30 -4.404 8.235 1.733 1.00 0.00 N ATOM 472 CA ARG A 30 -5.652 8.157 0.955 1.00 0.00 C ATOM 473 C ARG A 30 -6.839 7.751 1.841 1.00 0.00 C ATOM 474 O ARG A 30 -6.662 7.157 2.903 1.00 0.00 O ATOM 475 CB ARG A 30 -5.472 7.139 -0.169 1.00 0.00 C ATOM 476 CG ARG A 30 -6.053 7.655 -1.483 1.00 0.00 C ATOM 477 CD ARG A 30 -6.639 6.506 -2.309 1.00 0.00 C ATOM 478 NE ARG A 30 -7.126 6.972 -3.622 1.00 0.00 N ATOM 479 CZ ARG A 30 -8.086 7.870 -3.879 1.00 0.00 C ATOM 480 NH1 ARG A 30 -8.805 8.451 -2.928 1.00 0.00 N ATOM 481 NH2 ARG A 30 -8.365 8.185 -5.134 1.00 0.00 N ATOM 0 H ARG A 30 -4.258 7.444 2.360 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.868 9.142 0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.412 6.921 -0.298 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.959 6.203 0.104 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.828 8.393 -1.278 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.275 8.160 -2.056 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.880 5.738 -2.454 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.459 6.044 -1.760 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.674 6.558 -4.437 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.638 8.220 -1.949 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.525 9.129 -3.176 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.850 7.745 -5.897 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.095 8.868 -5.338 1.00 0.00 H new ATOM 495 N ASP A 31 -8.032 8.033 1.314 1.00 0.00 N ATOM 496 CA ASP A 31 -9.354 7.750 1.918 1.00 0.00 C ATOM 497 C ASP A 31 -9.635 8.634 3.150 1.00 0.00 C ATOM 498 O ASP A 31 -9.337 8.279 4.287 1.00 0.00 O ATOM 499 CB ASP A 31 -9.511 6.248 2.233 1.00 0.00 C ATOM 500 CG ASP A 31 -10.922 5.857 2.685 1.00 0.00 C ATOM 501 OD1 ASP A 31 -11.866 6.194 1.937 1.00 0.00 O ATOM 502 OD2 ASP A 31 -11.030 5.197 3.740 1.00 0.00 O ATOM 0 H ASP A 31 -8.116 8.490 0.406 1.00 0.00 H new ATOM 0 HA ASP A 31 -10.111 8.010 1.178 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.250 5.671 1.346 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.800 5.973 3.012 1.00 0.00 H new ATOM 507 N ARG A 32 -10.296 9.756 2.880 1.00 0.00 N ATOM 508 CA ARG A 32 -10.708 10.710 3.930 1.00 0.00 C ATOM 509 C ARG A 32 -12.236 10.873 3.948 1.00 0.00 C ATOM 510 O ARG A 32 -12.820 11.579 3.129 1.00 0.00 O ATOM 511 CB ARG A 32 -10.018 12.072 3.789 1.00 0.00 C ATOM 512 CG ARG A 32 -8.501 11.994 4.000 1.00 0.00 C ATOM 513 CD ARG A 32 -7.948 13.324 4.518 1.00 0.00 C ATOM 514 NE ARG A 32 -8.331 13.484 5.934 1.00 0.00 N ATOM 515 CZ ARG A 32 -8.399 14.621 6.631 1.00 0.00 C ATOM 516 NH1 ARG A 32 -8.263 15.814 6.068 1.00 0.00 N ATOM 517 NH2 ARG A 32 -8.720 14.579 7.915 1.00 0.00 N ATOM 0 H ARG A 32 -10.564 10.037 1.937 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.388 10.290 4.884 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.222 12.477 2.798 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.445 12.767 4.511 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.270 11.199 4.709 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.013 11.735 3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.863 13.346 4.417 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.340 14.151 3.926 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.571 12.630 6.437 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.099 15.888 5.064 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.322 16.657 6.639 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.913 13.683 8.363 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.774 15.442 8.456 1.00 0.00 H new ATOM 531 N ALA A 33 -12.838 9.992 4.736 1.00 0.00 N ATOM 532 CA ALA A 33 -14.300 9.916 4.937 1.00 0.00 C ATOM 533 C ALA A 33 -14.615 9.696 6.425 1.00 0.00 C ATOM 534 O ALA A 33 -13.829 9.077 7.141 1.00 0.00 O ATOM 535 CB ALA A 33 -14.868 8.757 4.113 1.00 0.00 C ATOM 0 H ALA A 33 -12.323 9.291 5.269 1.00 0.00 H new ATOM 0 HA ALA A 33 -14.756 10.852 4.613 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -15.946 8.700 4.261 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -14.654 8.922 3.057 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -14.408 7.822 4.434 1.00 0.00 H new ATOM 541 N ARG A 34 -15.749 10.233 6.861 1.00 0.00 N ATOM 542 CA ARG A 34 -16.199 10.085 8.260 1.00 0.00 C ATOM 543 C ARG A 34 -17.697 9.737 8.307 1.00 0.00 C ATOM 544 O ARG A 34 -18.546 10.621 8.262 1.00 0.00 O ATOM 545 CB ARG A 34 -15.867 11.380 9.016 1.00 0.00 C ATOM 546 CG ARG A 34 -15.527 11.122 10.487 1.00 0.00 C ATOM 547 CD ARG A 34 -16.748 10.750 11.335 1.00 0.00 C ATOM 548 NE ARG A 34 -16.316 10.169 12.619 1.00 0.00 N ATOM 549 CZ ARG A 34 -15.787 10.806 13.667 1.00 0.00 C ATOM 550 NH1 ARG A 34 -15.680 12.128 13.722 1.00 0.00 N ATOM 551 NH2 ARG A 34 -15.409 10.109 14.726 1.00 0.00 N ATOM 0 H ARG A 34 -16.381 10.777 6.273 1.00 0.00 H new ATOM 0 HA ARG A 34 -15.679 9.261 8.748 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -15.025 11.875 8.532 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -16.716 12.061 8.955 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -14.793 10.319 10.548 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -15.060 12.013 10.906 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -17.359 11.635 11.515 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -17.371 10.037 10.796 1.00 0.00 H new ATOM 0 HE ARG A 34 -16.435 9.161 12.719 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -16.009 12.699 12.943 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -15.269 12.573 14.543 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -15.523 9.095 14.737 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -15.004 10.585 15.532 1.00 0.00 H new ATOM 565 N LEU A 35 -17.965 8.429 8.303 1.00 0.00 N ATOM 566 CA LEU A 35 -19.327 7.836 8.305 1.00 0.00 C ATOM 567 C LEU A 35 -20.250 8.317 7.168 1.00 0.00 C ATOM 568 O LEU A 35 -20.813 9.406 7.207 1.00 0.00 O ATOM 569 CB LEU A 35 -20.018 8.018 9.664 1.00 0.00 C ATOM 570 CG LEU A 35 -19.512 7.021 10.708 1.00 0.00 C ATOM 571 CD1 LEU A 35 -19.201 7.743 12.019 1.00 0.00 C ATOM 572 CD2 LEU A 35 -20.573 5.944 10.950 1.00 0.00 C ATOM 0 H LEU A 35 -17.228 7.724 8.298 1.00 0.00 H new ATOM 0 HA LEU A 35 -19.158 6.775 8.118 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -19.849 9.034 10.022 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -21.094 7.898 9.541 1.00 0.00 H new ATOM 0 HG LEU A 35 -18.600 6.553 10.337 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -18.842 7.023 12.754 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -18.434 8.498 11.846 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -20.105 8.223 12.393 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -20.209 5.236 11.694 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -21.490 6.411 11.311 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -20.777 5.418 10.017 1.00 0.00 H new ATOM 584 N ARG A 36 -20.420 7.450 6.172 1.00 0.00 N ATOM 585 CA ARG A 36 -21.287 7.736 5.005 1.00 0.00 C ATOM 586 C ARG A 36 -22.768 7.978 5.355 1.00 0.00 C ATOM 587 O ARG A 36 -23.363 8.952 4.903 1.00 0.00 O ATOM 588 CB ARG A 36 -21.172 6.632 3.951 1.00 0.00 C ATOM 589 CG ARG A 36 -19.900 6.770 3.115 1.00 0.00 C ATOM 590 CD ARG A 36 -19.921 5.746 1.981 1.00 0.00 C ATOM 591 NE ARG A 36 -18.871 6.064 0.999 1.00 0.00 N ATOM 592 CZ ARG A 36 -18.753 5.542 -0.224 1.00 0.00 C ATOM 593 NH1 ARG A 36 -19.630 4.676 -0.715 1.00 0.00 N ATOM 594 NH2 ARG A 36 -17.764 5.931 -1.014 1.00 0.00 N ATOM 0 H ARG A 36 -19.970 6.535 6.140 1.00 0.00 H new ATOM 0 HA ARG A 36 -20.913 8.676 4.600 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -21.179 5.659 4.443 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -22.042 6.664 3.295 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -19.828 7.778 2.707 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -19.022 6.616 3.742 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -19.765 4.744 2.381 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -20.897 5.748 1.496 1.00 0.00 H new ATOM 0 HE ARG A 36 -18.168 6.747 1.280 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -20.430 4.386 -0.153 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -19.504 4.300 -1.655 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -17.095 6.628 -0.688 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -17.672 5.534 -1.949 1.00 0.00 H new ATOM 608 N LEU A 37 -23.364 7.005 6.044 1.00 0.00 N ATOM 609 CA LEU A 37 -24.768 7.077 6.509 1.00 0.00 C ATOM 610 C LEU A 37 -24.965 6.462 7.907 1.00 0.00 C ATOM 611 O LEU A 37 -24.697 5.227 8.029 1.00 0.00 O ATOM 612 CB LEU A 37 -25.676 6.398 5.474 1.00 0.00 C ATOM 613 CG LEU A 37 -26.795 7.320 4.976 1.00 0.00 C ATOM 614 CD1 LEU A 37 -27.385 6.755 3.683 1.00 0.00 C ATOM 615 CD2 LEU A 37 -27.909 7.463 6.019 1.00 0.00 C ATOM 0 H LEU A 37 -22.893 6.137 6.301 1.00 0.00 H new ATOM 0 HA LEU A 37 -25.038 8.129 6.604 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -25.074 6.073 4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -26.116 5.503 5.914 1.00 0.00 H new ATOM 0 HG LEU A 37 -26.365 8.305 4.796 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -28.181 7.411 3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -26.604 6.690 2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -27.791 5.761 3.872 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -28.686 8.123 5.633 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -28.337 6.483 6.230 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -27.497 7.884 6.936 1.00 0.00 H new HETATM 627 N NH2 A 38 -24.113 7.332 7.444 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 3.913 0.772 1.269 1.00 0.35 CD