USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=5 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= -0.518 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 -53:sc= 0.776 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 2:sc= 1.08 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 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= -4.5! K(o=-4.5!,f=-2.3) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 11.653 -5.830 -3.460 1.00 0.00 C HETATM 2 O ACE A 0 10.462 -5.752 -3.755 1.00 0.00 O HETATM 3 CH3 ACE A 0 12.527 -4.625 -3.513 1.00 0.00 C HETATM 0 H1 ACE A 0 12.942 -4.433 -2.524 1.00 0.00 H new HETATM 0 H2 ACE A 0 13.339 -4.795 -4.220 1.00 0.00 H new HETATM 0 H3 ACE A 0 11.941 -3.764 -3.834 1.00 0.00 H new ATOM 7 N TRP A 1 12.260 -6.946 -3.079 1.00 0.00 N ATOM 8 CA TRP A 1 11.531 -8.198 -2.982 1.00 0.00 C ATOM 9 C TRP A 1 11.996 -8.920 -1.717 1.00 0.00 C ATOM 10 O TRP A 1 12.985 -9.652 -1.742 1.00 0.00 O ATOM 11 CB TRP A 1 11.710 -9.038 -4.250 1.00 0.00 C ATOM 12 CG TRP A 1 10.826 -8.599 -5.418 1.00 0.00 C ATOM 13 CD1 TRP A 1 11.201 -8.295 -6.668 1.00 0.00 C ATOM 14 CD2 TRP A 1 9.393 -8.425 -5.394 1.00 0.00 C ATOM 15 NE1 TRP A 1 10.121 -7.939 -7.448 1.00 0.00 N ATOM 16 CE2 TRP A 1 8.986 -8.021 -6.650 1.00 0.00 C ATOM 17 CE3 TRP A 1 8.473 -8.604 -4.347 1.00 0.00 C ATOM 18 CZ2 TRP A 1 7.649 -7.762 -6.975 1.00 0.00 C ATOM 19 CZ3 TRP A 1 7.140 -8.341 -4.689 1.00 0.00 C ATOM 20 CH2 TRP A 1 6.714 -7.933 -5.947 1.00 0.00 C ATOM 0 H TRP A 1 13.248 -7.008 -2.834 1.00 0.00 H new ATOM 0 HA TRP A 1 10.459 -8.014 -2.904 1.00 0.00 H new ATOM 0 HB2 TRP A 1 12.754 -8.991 -4.560 1.00 0.00 H new ATOM 0 HB3 TRP A 1 11.494 -10.080 -4.016 1.00 0.00 H new ATOM 0 HD1 TRP A 1 12.221 -8.325 -7.020 1.00 0.00 H new ATOM 0 HE1 TRP A 1 10.150 -7.666 -8.430 1.00 0.00 H new ATOM 0 HE3 TRP A 1 8.770 -8.919 -3.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 7.355 -7.447 -7.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 6.391 -8.464 -3.921 1.00 0.00 H new ATOM 0 HH2 TRP A 1 5.666 -7.749 -6.131 1.00 0.00 H new ATOM 31 N PRO A 2 11.327 -8.617 -0.588 1.00 0.00 N ATOM 32 CA PRO A 2 11.598 -9.245 0.720 1.00 0.00 C ATOM 33 C PRO A 2 11.156 -10.723 0.769 1.00 0.00 C ATOM 34 O PRO A 2 10.263 -11.101 0.011 1.00 0.00 O ATOM 35 CB PRO A 2 10.856 -8.366 1.731 1.00 0.00 C ATOM 36 CG PRO A 2 9.681 -7.797 0.940 1.00 0.00 C ATOM 37 CD PRO A 2 10.259 -7.599 -0.459 1.00 0.00 C ATOM 0 HA PRO A 2 12.665 -9.292 0.937 1.00 0.00 H new ATOM 0 HB2 PRO A 2 10.515 -8.946 2.589 1.00 0.00 H new ATOM 0 HB3 PRO A 2 11.498 -7.574 2.117 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.833 -8.482 0.931 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.327 -6.858 1.365 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.494 -7.733 -1.223 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.658 -6.592 -0.581 1.00 0.00 H new ATOM 45 N PRO A 3 11.833 -11.561 1.573 1.00 0.00 N ATOM 46 CA PRO A 3 11.502 -12.994 1.716 1.00 0.00 C ATOM 47 C PRO A 3 10.172 -13.249 2.457 1.00 0.00 C ATOM 48 O PRO A 3 9.116 -13.271 1.833 1.00 0.00 O ATOM 49 CB PRO A 3 12.745 -13.613 2.369 1.00 0.00 C ATOM 50 CG PRO A 3 13.325 -12.470 3.201 1.00 0.00 C ATOM 51 CD PRO A 3 13.052 -11.233 2.343 1.00 0.00 C ATOM 0 HA PRO A 3 11.297 -13.470 0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.486 -14.470 2.991 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.456 -13.965 1.622 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.842 -12.397 4.176 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.391 -12.606 3.382 1.00 0.00 H new ATOM 0 HD2 PRO A 3 12.901 -10.349 2.962 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.891 -11.019 1.681 1.00 0.00 H new ATOM 59 N ARG A 4 10.217 -13.308 3.787 1.00 0.00 N ATOM 60 CA ARG A 4 9.044 -13.576 4.646 1.00 0.00 C ATOM 61 C ARG A 4 8.446 -12.279 5.226 1.00 0.00 C ATOM 62 O ARG A 4 8.327 -12.094 6.438 1.00 0.00 O ATOM 63 CB ARG A 4 9.470 -14.545 5.757 1.00 0.00 C ATOM 64 CG ARG A 4 9.361 -16.026 5.382 1.00 0.00 C ATOM 65 CD ARG A 4 7.900 -16.481 5.344 1.00 0.00 C ATOM 66 NE ARG A 4 7.833 -17.891 5.762 1.00 0.00 N ATOM 67 CZ ARG A 4 6.733 -18.629 5.929 1.00 0.00 C ATOM 68 NH1 ARG A 4 5.518 -18.177 5.646 1.00 0.00 N ATOM 69 NH2 ARG A 4 6.843 -19.873 6.367 1.00 0.00 N ATOM 0 H ARG A 4 11.079 -13.170 4.315 1.00 0.00 H new ATOM 0 HA ARG A 4 8.254 -14.028 4.046 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.501 -14.328 6.035 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.856 -14.360 6.639 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.822 -16.192 4.408 1.00 0.00 H new ATOM 0 HG3 ARG A 4 9.914 -16.628 6.103 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.294 -15.862 6.006 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.494 -16.365 4.339 1.00 0.00 H new ATOM 0 HE ARG A 4 8.723 -18.354 5.944 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.397 -17.231 5.285 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.705 -18.776 5.789 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.763 -20.261 6.574 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.008 -20.444 6.497 1.00 0.00 H new ATOM 83 N SER A 5 8.096 -11.382 4.307 1.00 0.00 N ATOM 84 CA SER A 5 7.591 -10.020 4.607 1.00 0.00 C ATOM 85 C SER A 5 7.254 -9.241 3.328 1.00 0.00 C ATOM 86 O SER A 5 7.578 -9.677 2.226 1.00 0.00 O ATOM 87 CB SER A 5 8.573 -9.191 5.450 1.00 0.00 C ATOM 88 OG SER A 5 9.854 -9.079 4.820 1.00 0.00 O ATOM 0 H SER A 5 8.152 -11.574 3.307 1.00 0.00 H new ATOM 0 HA SER A 5 6.682 -10.174 5.189 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.160 -8.195 5.614 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.690 -9.653 6.430 1.00 0.00 H new ATOM 0 HG SER A 5 10.450 -8.544 5.384 1.00 0.00 H new ATOM 94 N TYR A 6 6.376 -8.262 3.510 1.00 0.00 N ATOM 95 CA TYR A 6 5.971 -7.308 2.452 1.00 0.00 C ATOM 96 C TYR A 6 5.927 -5.861 2.967 1.00 0.00 C ATOM 97 O TYR A 6 5.733 -5.616 4.157 1.00 0.00 O ATOM 98 CB TYR A 6 4.612 -7.700 1.860 1.00 0.00 C ATOM 99 CG TYR A 6 4.645 -9.071 1.181 1.00 0.00 C ATOM 100 CD1 TYR A 6 5.092 -9.190 -0.128 1.00 0.00 C ATOM 101 CD2 TYR A 6 4.300 -10.204 1.906 1.00 0.00 C ATOM 102 CE1 TYR A 6 5.194 -10.443 -0.717 1.00 0.00 C ATOM 103 CE2 TYR A 6 4.402 -11.458 1.321 1.00 0.00 C ATOM 104 CZ TYR A 6 4.839 -11.576 0.007 1.00 0.00 C ATOM 105 OH TYR A 6 4.778 -12.784 -0.605 1.00 0.00 O ATOM 0 H TYR A 6 5.912 -8.095 4.403 1.00 0.00 H new ATOM 0 HA TYR A 6 6.728 -7.357 1.669 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.863 -7.708 2.651 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.303 -6.946 1.136 1.00 0.00 H new ATOM 0 HD1 TYR A 6 5.361 -8.307 -0.689 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.953 -10.109 2.924 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.548 -10.537 -1.733 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.142 -12.341 1.886 1.00 0.00 H new ATOM 0 HH TYR A 6 4.516 -13.468 0.046 1.00 0.00 H new ATOM 115 N THR A 7 6.087 -4.936 2.029 1.00 0.00 N ATOM 116 CA THR A 7 6.145 -3.471 2.266 1.00 0.00 C ATOM 117 C THR A 7 4.800 -2.827 1.871 1.00 0.00 C ATOM 118 O THR A 7 4.100 -3.361 1.013 1.00 0.00 O ATOM 119 CB THR A 7 7.300 -2.908 1.418 1.00 0.00 C ATOM 120 OG1 THR A 7 8.465 -3.712 1.625 1.00 0.00 O ATOM 121 CG2 THR A 7 7.651 -1.459 1.763 1.00 0.00 C ATOM 0 H THR A 7 6.185 -5.178 1.043 1.00 0.00 H new ATOM 0 HA THR A 7 6.320 -3.250 3.319 1.00 0.00 H new ATOM 0 HB THR A 7 6.969 -2.930 0.380 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.205 -3.361 1.087 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.472 -1.123 1.130 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.781 -0.824 1.596 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.950 -1.396 2.809 1.00 0.00 H new ATOM 129 N CYS A 8 4.493 -1.643 2.417 1.00 0.00 N ATOM 130 CA CYS A 8 3.219 -0.991 2.165 1.00 0.00 C ATOM 131 C CYS A 8 3.448 0.137 1.157 1.00 0.00 C ATOM 132 O CYS A 8 2.510 0.582 0.496 1.00 0.00 O ATOM 133 CB CYS A 8 2.580 -0.480 3.458 1.00 0.00 C ATOM 134 SG CYS A 8 0.812 -0.954 3.510 1.00 0.00 S ATOM 0 H CYS A 8 5.116 -1.124 3.035 1.00 0.00 H new ATOM 0 HA CYS A 8 2.515 -1.711 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.102 -0.895 4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.677 0.604 3.518 1.00 0.00 H new ATOM 139 N SER A 9 4.718 0.465 0.878 1.00 0.00 N ATOM 140 CA SER A 9 5.246 1.607 0.088 1.00 0.00 C ATOM 141 C SER A 9 5.143 2.940 0.846 1.00 0.00 C ATOM 142 O SER A 9 6.166 3.475 1.263 1.00 0.00 O ATOM 143 CB SER A 9 4.711 1.745 -1.354 1.00 0.00 C ATOM 144 OG SER A 9 3.426 2.375 -1.433 1.00 0.00 O ATOM 0 H SER A 9 5.481 -0.113 1.230 1.00 0.00 H new ATOM 0 HA SER A 9 6.298 1.350 -0.037 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.425 2.320 -1.944 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.649 0.755 -1.806 1.00 0.00 H new ATOM 0 HG SER A 9 2.799 1.914 -0.838 1.00 0.00 H new ATOM 150 N PHE A 10 3.932 3.225 1.311 1.00 0.00 N ATOM 151 CA PHE A 10 3.604 4.431 2.094 1.00 0.00 C ATOM 152 C PHE A 10 4.284 4.502 3.473 1.00 0.00 C ATOM 153 O PHE A 10 4.787 5.567 3.819 1.00 0.00 O ATOM 154 CB PHE A 10 2.103 4.440 2.298 1.00 0.00 C ATOM 155 CG PHE A 10 1.324 5.666 1.831 1.00 0.00 C ATOM 156 CD1 PHE A 10 1.293 6.812 2.617 1.00 0.00 C ATOM 157 CD2 PHE A 10 0.391 5.503 0.813 1.00 0.00 C ATOM 158 CE1 PHE A 10 0.336 7.793 2.381 1.00 0.00 C ATOM 159 CE2 PHE A 10 -0.568 6.481 0.578 1.00 0.00 C ATOM 160 CZ PHE A 10 -0.594 7.629 1.360 1.00 0.00 C ATOM 0 H PHE A 10 3.128 2.617 1.156 1.00 0.00 H new ATOM 0 HA PHE A 10 3.971 5.291 1.533 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.692 3.569 1.788 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.910 4.307 3.363 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.013 6.941 3.412 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.412 4.613 0.202 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.315 8.684 2.992 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.292 6.349 -0.212 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.335 8.393 1.175 1.00 0.00 H new ATOM 170 N CYS A 11 4.314 3.401 4.242 1.00 0.00 N ATOM 171 CA CYS A 11 5.076 3.423 5.480 1.00 0.00 C ATOM 172 C CYS A 11 6.427 2.754 5.223 1.00 0.00 C ATOM 173 O CYS A 11 7.290 2.732 6.101 1.00 0.00 O ATOM 174 CB CYS A 11 4.314 2.752 6.624 1.00 0.00 C ATOM 175 SG CYS A 11 3.951 1.010 6.198 1.00 0.00 S ATOM 0 H CYS A 11 3.838 2.524 4.033 1.00 0.00 H new ATOM 0 HA CYS A 11 5.237 4.454 5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.904 2.796 7.540 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.385 3.289 6.817 1.00 0.00 H new ATOM 180 N LYS A 12 6.752 2.388 3.977 1.00 0.00 N ATOM 181 CA LYS A 12 7.930 1.554 3.619 1.00 0.00 C ATOM 182 C LYS A 12 8.398 0.478 4.635 1.00 0.00 C ATOM 183 O LYS A 12 9.450 -0.138 4.479 1.00 0.00 O ATOM 184 CB LYS A 12 9.111 2.395 3.090 1.00 0.00 C ATOM 185 CG LYS A 12 9.809 3.404 4.018 1.00 0.00 C ATOM 186 CD LYS A 12 8.992 4.682 4.229 1.00 0.00 C ATOM 187 CE LYS A 12 9.875 5.906 4.467 1.00 0.00 C ATOM 188 NZ LYS A 12 9.034 7.073 4.770 1.00 0.00 N ATOM 0 H LYS A 12 6.199 2.664 3.166 1.00 0.00 H new ATOM 0 HA LYS A 12 7.527 0.948 2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 12 9.872 1.700 2.735 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.753 2.947 2.221 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.995 2.934 4.984 1.00 0.00 H new ATOM 0 HG3 LYS A 12 10.780 3.665 3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.363 4.856 3.356 1.00 0.00 H new ATOM 0 HD3 LYS A 12 8.325 4.547 5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.561 5.716 5.292 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.484 6.104 3.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.638 7.904 4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.396 7.259 3.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.471 6.883 5.624 1.00 0.00 H new ATOM 202 N ARG A 13 7.439 0.044 5.446 1.00 0.00 N ATOM 203 CA ARG A 13 7.643 -0.925 6.532 1.00 0.00 C ATOM 204 C ARG A 13 7.262 -2.335 6.058 1.00 0.00 C ATOM 205 O ARG A 13 6.394 -2.514 5.204 1.00 0.00 O ATOM 206 CB ARG A 13 6.792 -0.492 7.729 1.00 0.00 C ATOM 207 CG ARG A 13 7.631 -0.409 9.006 1.00 0.00 C ATOM 208 CD ARG A 13 7.516 -1.666 9.876 1.00 0.00 C ATOM 209 NE ARG A 13 6.404 -1.538 10.840 1.00 0.00 N ATOM 210 CZ ARG A 13 6.445 -0.915 12.026 1.00 0.00 C ATOM 211 NH1 ARG A 13 7.535 -0.305 12.473 1.00 0.00 N ATOM 212 NH2 ARG A 13 5.372 -0.885 12.803 1.00 0.00 N ATOM 0 H ARG A 13 6.472 0.360 5.370 1.00 0.00 H new ATOM 0 HA ARG A 13 8.692 -0.952 6.828 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.340 0.479 7.525 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.976 -1.200 7.873 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.676 -0.252 8.739 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.316 0.459 9.586 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.355 -2.538 9.243 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.451 -1.829 10.412 1.00 0.00 H new ATOM 0 HE ARG A 13 5.517 -1.966 10.577 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.384 -0.299 11.908 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.524 0.158 13.382 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.510 -1.337 12.499 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.408 -0.410 13.705 1.00 0.00 H new ATOM 226 N GLU A 14 8.022 -3.281 6.583 1.00 0.00 N ATOM 227 CA GLU A 14 7.884 -4.715 6.253 1.00 0.00 C ATOM 228 C GLU A 14 7.099 -5.456 7.349 1.00 0.00 C ATOM 229 O GLU A 14 7.372 -5.322 8.537 1.00 0.00 O ATOM 230 CB GLU A 14 9.268 -5.330 6.050 1.00 0.00 C ATOM 231 CG GLU A 14 9.931 -4.786 4.780 1.00 0.00 C ATOM 232 CD GLU A 14 11.413 -4.498 5.023 1.00 0.00 C ATOM 233 OE1 GLU A 14 11.692 -3.375 5.493 1.00 0.00 O ATOM 234 OE2 GLU A 14 12.221 -5.419 4.775 1.00 0.00 O ATOM 0 H GLU A 14 8.762 -3.088 7.257 1.00 0.00 H new ATOM 0 HA GLU A 14 7.320 -4.814 5.326 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.896 -5.113 6.914 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.182 -6.415 5.983 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.824 -5.508 3.970 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.426 -3.874 4.462 1.00 0.00 H new ATOM 241 N PHE A 15 6.061 -6.120 6.872 1.00 0.00 N ATOM 242 CA PHE A 15 5.076 -6.856 7.700 1.00 0.00 C ATOM 243 C PHE A 15 4.975 -8.332 7.264 1.00 0.00 C ATOM 244 O PHE A 15 5.132 -8.643 6.085 1.00 0.00 O ATOM 245 CB PHE A 15 3.691 -6.240 7.510 1.00 0.00 C ATOM 246 CG PHE A 15 3.544 -4.727 7.695 1.00 0.00 C ATOM 247 CD1 PHE A 15 3.942 -3.851 6.691 1.00 0.00 C ATOM 248 CD2 PHE A 15 2.849 -4.249 8.796 1.00 0.00 C ATOM 249 CE1 PHE A 15 3.651 -2.499 6.793 1.00 0.00 C ATOM 250 CE2 PHE A 15 2.553 -2.896 8.897 1.00 0.00 C ATOM 251 CZ PHE A 15 2.958 -2.019 7.898 1.00 0.00 C ATOM 0 H PHE A 15 5.860 -6.174 5.873 1.00 0.00 H new ATOM 0 HA PHE A 15 5.406 -6.795 8.737 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.351 -6.488 6.505 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.010 -6.729 8.207 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.478 -4.224 5.831 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.538 -4.929 9.575 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.963 -1.819 6.014 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.008 -2.525 9.752 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.734 -0.966 7.980 1.00 0.00 H new ATOM 261 N ARG A 16 4.448 -9.142 8.175 1.00 0.00 N ATOM 262 CA ARG A 16 4.273 -10.608 7.984 1.00 0.00 C ATOM 263 C ARG A 16 2.795 -11.042 7.817 1.00 0.00 C ATOM 264 O ARG A 16 2.223 -11.776 8.622 1.00 0.00 O ATOM 265 CB ARG A 16 4.973 -11.388 9.115 1.00 0.00 C ATOM 266 CG ARG A 16 4.513 -11.029 10.539 1.00 0.00 C ATOM 267 CD ARG A 16 5.339 -9.880 11.114 1.00 0.00 C ATOM 268 NE ARG A 16 4.551 -9.091 12.078 1.00 0.00 N ATOM 269 CZ ARG A 16 5.006 -8.032 12.753 1.00 0.00 C ATOM 270 NH1 ARG A 16 6.304 -7.774 12.849 1.00 0.00 N ATOM 271 NH2 ARG A 16 4.188 -7.314 13.506 1.00 0.00 N ATOM 0 H ARG A 16 4.121 -8.812 9.083 1.00 0.00 H new ATOM 0 HA ARG A 16 4.753 -10.857 7.038 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.809 -12.454 8.955 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.047 -11.216 9.043 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.459 -10.751 10.524 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.603 -11.903 11.184 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.228 -10.277 11.604 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.682 -9.235 10.306 1.00 0.00 H new ATOM 0 HE ARG A 16 3.585 -9.375 12.242 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.981 -8.391 12.401 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.625 -6.958 13.371 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.202 -7.568 13.574 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.543 -6.507 14.018 1.00 0.00 H new ATOM 285 N SER A 17 2.152 -10.531 6.770 1.00 0.00 N ATOM 286 CA SER A 17 0.722 -10.829 6.479 1.00 0.00 C ATOM 287 C SER A 17 0.329 -10.570 5.017 1.00 0.00 C ATOM 288 O SER A 17 1.087 -9.963 4.267 1.00 0.00 O ATOM 289 CB SER A 17 -0.211 -10.016 7.384 1.00 0.00 C ATOM 290 OG SER A 17 -0.127 -10.463 8.737 1.00 0.00 O ATOM 0 H SER A 17 2.588 -9.903 6.095 1.00 0.00 H new ATOM 0 HA SER A 17 0.609 -11.895 6.676 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.052 -8.960 7.329 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.238 -10.107 7.030 1.00 0.00 H new ATOM 0 HG SER A 17 0.533 -11.184 8.803 1.00 0.00 H new ATOM 296 N ALA A 18 -0.820 -11.120 4.627 1.00 0.00 N ATOM 297 CA ALA A 18 -1.410 -10.881 3.286 1.00 0.00 C ATOM 298 C ALA A 18 -2.798 -10.200 3.278 1.00 0.00 C ATOM 299 O ALA A 18 -3.375 -9.942 2.225 1.00 0.00 O ATOM 300 CB ALA A 18 -1.465 -12.218 2.544 1.00 0.00 C ATOM 0 H ALA A 18 -1.374 -11.741 5.217 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.761 -10.162 2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.896 -12.067 1.554 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.457 -12.620 2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.082 -12.920 3.105 1.00 0.00 H new ATOM 306 N GLN A 19 -3.241 -9.771 4.458 1.00 0.00 N ATOM 307 CA GLN A 19 -4.552 -9.112 4.664 1.00 0.00 C ATOM 308 C GLN A 19 -4.439 -7.814 5.468 1.00 0.00 C ATOM 309 O GLN A 19 -4.835 -6.751 4.988 1.00 0.00 O ATOM 310 CB GLN A 19 -5.525 -10.078 5.341 1.00 0.00 C ATOM 311 CG GLN A 19 -6.233 -10.955 4.307 1.00 0.00 C ATOM 312 CD GLN A 19 -6.689 -12.269 4.939 1.00 0.00 C ATOM 313 OE1 GLN A 19 -6.046 -13.299 4.813 1.00 0.00 O ATOM 314 NE2 GLN A 19 -7.776 -12.247 5.679 1.00 0.00 N ATOM 0 H GLN A 19 -2.700 -9.868 5.317 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.935 -8.841 3.680 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.985 -10.707 6.049 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -6.263 -9.516 5.913 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -7.093 -10.424 3.899 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.560 -11.160 3.474 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.307 -11.382 5.779 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.088 -13.095 6.153 1.00 0.00 H new ATOM 323 N ALA A 20 -3.775 -7.921 6.624 1.00 0.00 N ATOM 324 CA ALA A 20 -3.400 -6.759 7.451 1.00 0.00 C ATOM 325 C ALA A 20 -2.760 -5.628 6.630 1.00 0.00 C ATOM 326 O ALA A 20 -3.300 -4.534 6.655 1.00 0.00 O ATOM 327 CB ALA A 20 -2.467 -7.192 8.585 1.00 0.00 C ATOM 0 H ALA A 20 -3.480 -8.815 7.017 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.321 -6.359 7.874 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.199 -6.324 9.187 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.973 -7.926 9.212 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.564 -7.635 8.164 1.00 0.00 H new ATOM 333 N LEU A 21 -1.872 -5.972 5.693 1.00 0.00 N ATOM 334 CA LEU A 21 -1.238 -5.001 4.772 1.00 0.00 C ATOM 335 C LEU A 21 -2.181 -4.308 3.783 1.00 0.00 C ATOM 336 O LEU A 21 -2.150 -3.085 3.702 1.00 0.00 O ATOM 337 CB LEU A 21 -0.096 -5.602 3.953 1.00 0.00 C ATOM 338 CG LEU A 21 1.163 -5.815 4.784 1.00 0.00 C ATOM 339 CD1 LEU A 21 1.102 -7.161 5.499 1.00 0.00 C ATOM 340 CD2 LEU A 21 2.393 -5.700 3.890 1.00 0.00 C ATOM 0 H LEU A 21 -1.566 -6.934 5.545 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.867 -4.253 5.473 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.416 -6.555 3.532 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.132 -4.944 3.114 1.00 0.00 H new ATOM 0 HG LEU A 21 1.232 -5.043 5.551 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.008 -7.301 6.089 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.233 -7.185 6.157 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.022 -7.961 4.763 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.292 -5.853 4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.345 -6.456 3.106 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.422 -4.709 3.437 1.00 0.00 H new ATOM 352 N GLY A 22 -3.008 -5.088 3.070 1.00 0.00 N ATOM 353 CA GLY A 22 -3.995 -4.544 2.109 1.00 0.00 C ATOM 354 C GLY A 22 -4.925 -3.522 2.783 1.00 0.00 C ATOM 355 O GLY A 22 -4.956 -2.352 2.401 1.00 0.00 O ATOM 0 H GLY A 22 -3.016 -6.106 3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.473 -4.071 1.277 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.587 -5.359 1.692 1.00 0.00 H new ATOM 359 N GLY A 23 -5.460 -3.956 3.932 1.00 0.00 N ATOM 360 CA GLY A 23 -6.259 -3.090 4.823 1.00 0.00 C ATOM 361 C GLY A 23 -5.451 -1.903 5.375 1.00 0.00 C ATOM 362 O GLY A 23 -5.920 -0.766 5.328 1.00 0.00 O ATOM 0 H GLY A 23 -5.355 -4.912 4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.124 -2.713 4.277 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.640 -3.683 5.654 1.00 0.00 H new ATOM 366 N HIS A 24 -4.186 -2.155 5.723 1.00 0.00 N ATOM 367 CA HIS A 24 -3.363 -1.158 6.383 1.00 0.00 C ATOM 368 C HIS A 24 -2.974 -0.069 5.382 1.00 0.00 C ATOM 369 O HIS A 24 -2.815 1.094 5.753 1.00 0.00 O ATOM 370 CB HIS A 24 -2.151 -1.810 7.051 1.00 0.00 C ATOM 371 CG HIS A 24 -1.065 -0.835 7.441 1.00 0.00 C ATOM 372 ND1 HIS A 24 -0.611 -0.699 8.741 1.00 0.00 N ATOM 373 CD2 HIS A 24 -0.349 0.048 6.688 1.00 0.00 C ATOM 374 CE1 HIS A 24 0.335 0.227 8.759 1.00 0.00 C ATOM 375 NE2 HIS A 24 0.496 0.691 7.487 1.00 0.00 N ATOM 0 H HIS A 24 -3.716 -3.045 5.555 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.932 -0.682 7.181 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -2.483 -2.343 7.942 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.731 -2.553 6.373 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -0.948 -1.223 9.548 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.451 0.199 5.624 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.883 0.557 9.629 1.00 0.00 H new ATOM 383 N MET A 25 -2.757 -0.467 4.127 1.00 0.00 N ATOM 384 CA MET A 25 -2.511 0.431 2.983 1.00 0.00 C ATOM 385 C MET A 25 -3.738 1.293 2.641 1.00 0.00 C ATOM 386 O MET A 25 -3.607 2.486 2.379 1.00 0.00 O ATOM 387 CB MET A 25 -2.084 -0.404 1.773 1.00 0.00 C ATOM 388 CG MET A 25 -1.186 0.401 0.829 1.00 0.00 C ATOM 389 SD MET A 25 -0.207 -0.651 -0.304 1.00 0.00 S ATOM 390 CE MET A 25 -1.427 -1.060 -1.533 1.00 0.00 C ATOM 0 H MET A 25 -2.746 -1.453 3.864 1.00 0.00 H new ATOM 0 HA MET A 25 -1.714 1.121 3.259 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.554 -1.294 2.112 1.00 0.00 H new ATOM 0 HB3 MET A 25 -2.968 -0.745 1.234 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.804 1.080 0.241 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.508 1.017 1.420 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.978 -1.699 -2.293 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.257 -1.586 -1.061 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.795 -0.146 -1.999 1.00 0.00 H new ATOM 400 N ASN A 26 -4.922 0.688 2.720 1.00 0.00 N ATOM 401 CA ASN A 26 -6.198 1.408 2.532 1.00 0.00 C ATOM 402 C ASN A 26 -6.414 2.492 3.609 1.00 0.00 C ATOM 403 O ASN A 26 -6.751 3.623 3.264 1.00 0.00 O ATOM 404 CB ASN A 26 -7.360 0.411 2.511 1.00 0.00 C ATOM 405 CG ASN A 26 -8.626 1.046 1.931 1.00 0.00 C ATOM 406 OD1 ASN A 26 -9.401 1.707 2.604 1.00 0.00 O ATOM 407 ND2 ASN A 26 -8.842 0.867 0.646 1.00 0.00 N ATOM 0 H ASN A 26 -5.033 -0.307 2.914 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.157 1.924 1.573 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.083 -0.461 1.918 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.558 0.059 3.523 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.662 1.282 0.204 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.189 0.313 0.091 1.00 0.00 H new ATOM 414 N VAL A 27 -6.040 2.176 4.853 1.00 0.00 N ATOM 415 CA VAL A 27 -6.103 3.132 5.982 1.00 0.00 C ATOM 416 C VAL A 27 -5.182 4.368 5.836 1.00 0.00 C ATOM 417 O VAL A 27 -5.272 5.284 6.649 1.00 0.00 O ATOM 418 CB VAL A 27 -5.975 2.395 7.338 1.00 0.00 C ATOM 419 CG1 VAL A 27 -4.556 2.252 7.904 1.00 0.00 C ATOM 420 CG2 VAL A 27 -6.905 3.027 8.375 1.00 0.00 C ATOM 0 H VAL A 27 -5.685 1.256 5.113 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.097 3.578 5.956 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.276 1.371 7.118 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.595 1.720 8.854 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.938 1.693 7.201 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.125 3.241 8.059 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.805 2.499 9.323 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.638 4.075 8.513 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.936 2.958 8.029 1.00 0.00 H new ATOM 430 N HIS A 28 -4.225 4.319 4.899 1.00 0.00 N ATOM 431 CA HIS A 28 -3.340 5.438 4.620 1.00 0.00 C ATOM 432 C HIS A 28 -4.168 6.646 4.177 1.00 0.00 C ATOM 433 O HIS A 28 -4.397 7.567 4.961 1.00 0.00 O ATOM 434 CB HIS A 28 -2.274 5.044 3.596 1.00 0.00 C ATOM 435 CG HIS A 28 -1.242 4.077 4.126 1.00 0.00 C ATOM 436 ND1 HIS A 28 -0.890 4.016 5.464 1.00 0.00 N ATOM 437 CD2 HIS A 28 -0.491 3.136 3.486 1.00 0.00 C ATOM 438 CE1 HIS A 28 0.032 3.075 5.610 1.00 0.00 C ATOM 439 NE2 HIS A 28 0.279 2.531 4.384 1.00 0.00 N ATOM 0 H HIS A 28 -4.050 3.499 4.318 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.804 5.719 5.527 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.764 4.599 2.730 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.768 5.945 3.248 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.518 2.919 2.428 1.00 0.00 H new ATOM 0 HE1 HIS A 28 0.505 2.789 6.538 1.00 0.00 H new ATOM 0 HE2 HIS A 28 0.945 1.783 4.189 1.00 0.00 H new ATOM 447 N ARG A 29 -4.530 6.710 2.889 1.00 0.00 N ATOM 448 CA ARG A 29 -5.353 7.771 2.246 1.00 0.00 C ATOM 449 C ARG A 29 -5.389 7.601 0.717 1.00 0.00 C ATOM 450 O ARG A 29 -4.490 8.040 -0.004 1.00 0.00 O ATOM 451 CB ARG A 29 -4.886 9.214 2.529 1.00 0.00 C ATOM 452 CG ARG A 29 -5.654 9.975 3.620 1.00 0.00 C ATOM 453 CD ARG A 29 -7.005 10.546 3.167 1.00 0.00 C ATOM 454 NE ARG A 29 -8.174 9.719 3.528 1.00 0.00 N ATOM 455 CZ ARG A 29 -8.683 9.517 4.749 1.00 0.00 C ATOM 456 NH1 ARG A 29 -8.079 9.929 5.857 1.00 0.00 N ATOM 457 NH2 ARG A 29 -9.794 8.810 4.891 1.00 0.00 N ATOM 0 H ARG A 29 -4.248 5.991 2.223 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.338 7.638 2.694 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.833 9.184 2.809 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.953 9.784 1.602 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.821 9.305 4.463 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.031 10.793 3.982 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.130 11.538 3.602 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.986 10.673 2.085 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.648 9.247 2.758 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.188 10.423 5.799 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.506 9.752 6.766 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.259 8.421 4.071 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.184 8.654 5.820 1.00 0.00 H new ATOM 471 N ARG A 30 -6.391 6.872 0.236 1.00 0.00 N ATOM 472 CA ARG A 30 -6.653 6.799 -1.216 1.00 0.00 C ATOM 473 C ARG A 30 -7.366 8.058 -1.742 1.00 0.00 C ATOM 474 O ARG A 30 -8.581 8.105 -1.925 1.00 0.00 O ATOM 475 CB ARG A 30 -7.417 5.538 -1.625 1.00 0.00 C ATOM 476 CG ARG A 30 -6.492 4.368 -1.957 1.00 0.00 C ATOM 477 CD ARG A 30 -7.292 3.365 -2.787 1.00 0.00 C ATOM 478 NE ARG A 30 -6.530 2.127 -3.018 1.00 0.00 N ATOM 479 CZ ARG A 30 -6.962 1.069 -3.708 1.00 0.00 C ATOM 480 NH1 ARG A 30 -8.009 1.137 -4.522 1.00 0.00 N ATOM 481 NH2 ARG A 30 -6.233 -0.035 -3.742 1.00 0.00 N ATOM 0 H ARG A 30 -7.032 6.327 0.812 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.670 6.745 -1.684 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.088 5.247 -0.817 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.039 5.761 -2.492 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.620 4.715 -2.512 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.123 3.901 -1.044 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.225 3.129 -2.275 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.558 3.814 -3.744 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.594 2.073 -2.617 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.511 2.018 -4.635 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.312 0.308 -5.034 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.345 -0.075 -3.242 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.559 -0.846 -4.268 1.00 0.00 H new ATOM 495 N ASP A 31 -6.552 9.078 -1.976 1.00 0.00 N ATOM 496 CA ASP A 31 -7.031 10.350 -2.552 1.00 0.00 C ATOM 497 C ASP A 31 -6.722 10.403 -4.056 1.00 0.00 C ATOM 498 O ASP A 31 -5.594 10.666 -4.464 1.00 0.00 O ATOM 499 CB ASP A 31 -6.428 11.554 -1.824 1.00 0.00 C ATOM 500 CG ASP A 31 -6.965 11.726 -0.398 1.00 0.00 C ATOM 501 OD1 ASP A 31 -8.194 11.569 -0.214 1.00 0.00 O ATOM 502 OD2 ASP A 31 -6.134 12.069 0.465 1.00 0.00 O ATOM 0 H ASP A 31 -5.551 9.060 -1.779 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.112 10.398 -2.419 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.344 11.443 -1.787 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.636 12.458 -2.396 1.00 0.00 H new ATOM 507 N ARG A 32 -7.712 9.967 -4.820 1.00 0.00 N ATOM 508 CA ARG A 32 -7.628 10.024 -6.293 1.00 0.00 C ATOM 509 C ARG A 32 -8.309 11.289 -6.840 1.00 0.00 C ATOM 510 O ARG A 32 -9.302 11.776 -6.301 1.00 0.00 O ATOM 511 CB ARG A 32 -8.123 8.724 -6.948 1.00 0.00 C ATOM 512 CG ARG A 32 -9.616 8.372 -6.847 1.00 0.00 C ATOM 513 CD ARG A 32 -10.443 9.023 -7.964 1.00 0.00 C ATOM 514 NE ARG A 32 -11.791 8.428 -8.046 1.00 0.00 N ATOM 515 CZ ARG A 32 -12.821 8.612 -7.216 1.00 0.00 C ATOM 516 NH1 ARG A 32 -12.812 9.536 -6.264 1.00 0.00 N ATOM 517 NH2 ARG A 32 -13.949 7.947 -7.419 1.00 0.00 N ATOM 0 H ARG A 32 -8.580 9.571 -4.460 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.576 10.102 -6.569 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.864 8.767 -8.006 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.558 7.899 -6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.736 7.290 -6.892 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.999 8.695 -5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.526 10.094 -7.781 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.930 8.901 -8.918 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.956 7.800 -8.832 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.997 10.138 -6.146 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.620 9.644 -5.651 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.026 7.301 -8.204 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.741 8.081 -6.790 1.00 0.00 H new ATOM 531 N ALA A 33 -7.667 11.816 -7.866 1.00 0.00 N ATOM 532 CA ALA A 33 -8.138 13.010 -8.599 1.00 0.00 C ATOM 533 C ALA A 33 -8.591 12.592 -10.010 1.00 0.00 C ATOM 534 O ALA A 33 -8.662 11.405 -10.324 1.00 0.00 O ATOM 535 CB ALA A 33 -6.981 14.012 -8.657 1.00 0.00 C ATOM 0 H ALA A 33 -6.794 11.434 -8.229 1.00 0.00 H new ATOM 0 HA ALA A 33 -8.988 13.474 -8.099 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -7.300 14.906 -9.194 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.684 14.284 -7.644 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.135 13.561 -9.175 1.00 0.00 H new ATOM 541 N ARG A 34 -9.072 13.575 -10.763 1.00 0.00 N ATOM 542 CA ARG A 34 -9.374 13.418 -12.203 1.00 0.00 C ATOM 543 C ARG A 34 -8.075 13.142 -13.008 1.00 0.00 C ATOM 544 O ARG A 34 -7.140 12.554 -12.469 1.00 0.00 O ATOM 545 CB ARG A 34 -10.127 14.684 -12.623 1.00 0.00 C ATOM 546 CG ARG A 34 -11.127 14.421 -13.750 1.00 0.00 C ATOM 547 CD ARG A 34 -10.963 15.508 -14.809 1.00 0.00 C ATOM 548 NE ARG A 34 -12.245 15.769 -15.481 1.00 0.00 N ATOM 549 CZ ARG A 34 -12.472 16.747 -16.361 1.00 0.00 C ATOM 550 NH1 ARG A 34 -11.497 17.509 -16.841 1.00 0.00 N ATOM 551 NH2 ARG A 34 -13.697 16.949 -16.821 1.00 0.00 N ATOM 0 H ARG A 34 -9.268 14.509 -10.403 1.00 0.00 H new ATOM 0 HA ARG A 34 -10.003 12.553 -12.410 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -10.654 15.093 -11.761 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -9.411 15.439 -12.946 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.954 13.438 -14.187 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -12.145 14.423 -13.361 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.596 16.423 -14.345 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.217 15.200 -15.542 1.00 0.00 H new ATOM 0 HE ARG A 34 -13.025 15.152 -15.256 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.535 17.357 -16.539 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.710 18.247 -17.512 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -14.465 16.358 -16.503 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.873 17.696 -17.493 1.00 0.00 H new ATOM 565 N LEU A 35 -7.961 13.704 -14.217 1.00 0.00 N ATOM 566 CA LEU A 35 -6.904 13.420 -15.220 1.00 0.00 C ATOM 567 C LEU A 35 -7.024 11.999 -15.786 1.00 0.00 C ATOM 568 O LEU A 35 -7.093 11.013 -15.057 1.00 0.00 O ATOM 569 CB LEU A 35 -5.467 13.607 -14.707 1.00 0.00 C ATOM 570 CG LEU A 35 -4.741 14.774 -15.377 1.00 0.00 C ATOM 571 CD1 LEU A 35 -4.839 16.041 -14.524 1.00 0.00 C ATOM 572 CD2 LEU A 35 -3.287 14.390 -15.658 1.00 0.00 C ATOM 0 H LEU A 35 -8.628 14.402 -14.547 1.00 0.00 H new ATOM 0 HA LEU A 35 -7.079 14.164 -15.997 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.490 13.771 -13.630 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.904 12.690 -14.878 1.00 0.00 H new ATOM 0 HG LEU A 35 -5.224 14.993 -16.329 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.315 16.857 -15.022 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.887 16.310 -14.392 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.385 15.860 -13.550 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.776 15.226 -16.135 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.787 14.147 -14.720 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.261 13.524 -16.319 1.00 0.00 H new ATOM 584 N ARG A 36 -7.193 11.957 -17.102 1.00 0.00 N ATOM 585 CA ARG A 36 -7.299 10.679 -17.834 1.00 0.00 C ATOM 586 C ARG A 36 -6.124 10.452 -18.800 1.00 0.00 C ATOM 587 O ARG A 36 -5.423 9.449 -18.715 1.00 0.00 O ATOM 588 CB ARG A 36 -8.650 10.618 -18.551 1.00 0.00 C ATOM 589 CG ARG A 36 -9.224 9.209 -18.414 1.00 0.00 C ATOM 590 CD ARG A 36 -10.650 9.119 -18.961 1.00 0.00 C ATOM 591 NE ARG A 36 -11.239 7.835 -18.537 1.00 0.00 N ATOM 592 CZ ARG A 36 -11.054 6.632 -19.089 1.00 0.00 C ATOM 593 NH1 ARG A 36 -10.321 6.448 -20.179 1.00 0.00 N ATOM 594 NH2 ARG A 36 -11.625 5.571 -18.541 1.00 0.00 N ATOM 0 H ARG A 36 -7.261 12.786 -17.693 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.243 9.864 -17.112 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.337 11.347 -18.122 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.529 10.874 -19.604 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.586 8.504 -18.946 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.218 8.915 -17.364 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.250 9.950 -18.591 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -10.643 9.191 -20.049 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.860 7.869 -17.728 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.871 7.244 -20.631 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.208 5.511 -20.565 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.200 5.676 -17.705 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.490 4.648 -18.955 1.00 0.00 H new ATOM 608 N LEU A 37 -5.911 11.412 -19.698 1.00 0.00 N ATOM 609 CA LEU A 37 -4.757 11.422 -20.629 1.00 0.00 C ATOM 610 C LEU A 37 -3.387 11.528 -19.928 1.00 0.00 C ATOM 611 O LEU A 37 -3.311 12.319 -18.937 1.00 0.00 O ATOM 612 CB LEU A 37 -4.932 12.584 -21.613 1.00 0.00 C ATOM 613 CG LEU A 37 -6.109 12.349 -22.564 1.00 0.00 C ATOM 614 CD1 LEU A 37 -6.925 13.634 -22.718 1.00 0.00 C ATOM 615 CD2 LEU A 37 -5.598 11.887 -23.931 1.00 0.00 C ATOM 0 H LEU A 37 -6.531 12.214 -19.810 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.752 10.462 -21.145 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.091 13.509 -21.059 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -4.017 12.712 -22.191 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.748 11.572 -22.145 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.759 13.456 -23.396 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.308 13.941 -21.745 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.290 14.422 -23.123 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.444 11.723 -24.599 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.945 12.651 -24.353 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.041 10.957 -23.816 1.00 0.00 H new HETATM 627 N NH2 A 38 -3.285 10.234 -19.814 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 1.409 0.660 5.718 1.00 0.35 CD