USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=7 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 Set 1.1: A 24 HIS : no HE2:sc= -4.85! C(o=-8.3!,f=-5.6!) USER MOD Set 1.2: A 28 HIS : no HD1:sc= -3.44! K(o=-8.3!,f=-5.6) USER MOD Single : A 5 SER OG : rot 33:sc= -0.312 USER MOD Single : A 6 TYR OH : rot -168:sc= 0.812 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -49:sc= 0.795 USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= -0.0216 (180deg=-0.241) USER MOD Single : A 17 SER OG : rot 180:sc= -0.195 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=-8.22e-05 X(o=-8.2e-05,f=-8.2e-05) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 10.134 -11.407 -12.264 1.00 0.00 C HETATM 2 O ACE A 0 9.676 -12.473 -11.856 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.776 -11.324 -13.606 1.00 0.00 C HETATM 0 H1 ACE A 0 10.237 -10.605 -14.223 1.00 0.00 H new HETATM 0 H2 ACE A 0 11.812 -11.003 -13.495 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.749 -12.304 -14.083 1.00 0.00 H new ATOM 7 N TRP A 1 10.107 -10.269 -11.584 1.00 0.00 N ATOM 8 CA TRP A 1 9.511 -10.202 -10.260 1.00 0.00 C ATOM 9 C TRP A 1 10.400 -10.996 -9.301 1.00 0.00 C ATOM 10 O TRP A 1 11.031 -11.974 -9.699 1.00 0.00 O ATOM 11 CB TRP A 1 8.064 -10.700 -10.284 1.00 0.00 C ATOM 12 CG TRP A 1 7.162 -9.939 -11.257 1.00 0.00 C ATOM 13 CD1 TRP A 1 7.390 -9.655 -12.546 1.00 0.00 C ATOM 14 CD2 TRP A 1 5.867 -9.373 -10.963 1.00 0.00 C ATOM 15 NE1 TRP A 1 6.343 -8.951 -13.102 1.00 0.00 N ATOM 16 CE2 TRP A 1 5.387 -8.773 -12.110 1.00 0.00 C ATOM 17 CE3 TRP A 1 5.125 -9.367 -9.767 1.00 0.00 C ATOM 18 CZ2 TRP A 1 4.149 -8.123 -12.175 1.00 0.00 C ATOM 19 CZ3 TRP A 1 3.891 -8.713 -9.849 1.00 0.00 C ATOM 20 CH2 TRP A 1 3.393 -8.105 -10.995 1.00 0.00 C ATOM 0 H TRP A 1 10.488 -9.387 -11.925 1.00 0.00 H new ATOM 0 HA TRP A 1 9.458 -9.170 -9.913 1.00 0.00 H new ATOM 0 HB2 TRP A 1 8.058 -11.757 -10.550 1.00 0.00 H new ATOM 0 HB3 TRP A 1 7.647 -10.622 -9.280 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.282 -9.942 -13.083 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.282 -8.621 -14.065 1.00 0.00 H new ATOM 0 HE3 TRP A 1 5.480 -9.830 -8.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 3.796 -7.661 -13.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 3.282 -8.678 -8.958 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.428 -7.621 -10.976 1.00 0.00 H new ATOM 31 N PRO A 2 10.578 -10.503 -8.060 1.00 0.00 N ATOM 32 CA PRO A 2 11.335 -11.190 -6.990 1.00 0.00 C ATOM 33 C PRO A 2 10.657 -12.490 -6.507 1.00 0.00 C ATOM 34 O PRO A 2 9.440 -12.620 -6.682 1.00 0.00 O ATOM 35 CB PRO A 2 11.450 -10.151 -5.866 1.00 0.00 C ATOM 36 CG PRO A 2 10.220 -9.273 -6.058 1.00 0.00 C ATOM 37 CD PRO A 2 10.122 -9.184 -7.580 1.00 0.00 C ATOM 0 HA PRO A 2 12.309 -11.523 -7.348 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.456 -10.623 -4.884 1.00 0.00 H new ATOM 0 HB3 PRO A 2 12.371 -9.573 -5.947 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.328 -9.719 -5.618 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.345 -8.292 -5.600 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.101 -8.977 -7.900 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.748 -8.382 -7.971 1.00 0.00 H new ATOM 45 N PRO A 3 11.394 -13.416 -5.874 1.00 0.00 N ATOM 46 CA PRO A 3 10.837 -14.682 -5.341 1.00 0.00 C ATOM 47 C PRO A 3 9.742 -14.504 -4.273 1.00 0.00 C ATOM 48 O PRO A 3 8.867 -15.356 -4.134 1.00 0.00 O ATOM 49 CB PRO A 3 12.040 -15.445 -4.783 1.00 0.00 C ATOM 50 CG PRO A 3 13.033 -14.341 -4.421 1.00 0.00 C ATOM 51 CD PRO A 3 12.836 -13.327 -5.547 1.00 0.00 C ATOM 0 HA PRO A 3 10.323 -15.219 -6.138 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.768 -16.040 -3.911 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.456 -16.132 -5.520 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.818 -13.908 -3.444 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.057 -14.713 -4.386 1.00 0.00 H new ATOM 0 HD2 PRO A 3 13.110 -12.321 -5.229 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.455 -13.567 -6.411 1.00 0.00 H new ATOM 59 N ARG A 4 9.853 -13.421 -3.510 1.00 0.00 N ATOM 60 CA ARG A 4 8.953 -13.026 -2.407 1.00 0.00 C ATOM 61 C ARG A 4 9.325 -11.591 -1.993 1.00 0.00 C ATOM 62 O ARG A 4 10.407 -11.118 -2.344 1.00 0.00 O ATOM 63 CB ARG A 4 9.094 -13.983 -1.208 1.00 0.00 C ATOM 64 CG ARG A 4 10.444 -13.893 -0.480 1.00 0.00 C ATOM 65 CD ARG A 4 10.558 -14.932 0.633 1.00 0.00 C ATOM 66 NE ARG A 4 10.831 -16.248 0.032 1.00 0.00 N ATOM 67 CZ ARG A 4 10.907 -17.412 0.676 1.00 0.00 C ATOM 68 NH1 ARG A 4 10.505 -17.552 1.932 1.00 0.00 N ATOM 69 NH2 ARG A 4 11.252 -18.502 0.009 1.00 0.00 N ATOM 0 H ARG A 4 10.611 -12.752 -3.644 1.00 0.00 H new ATOM 0 HA ARG A 4 7.916 -13.074 -2.738 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.296 -13.773 -0.496 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.950 -15.006 -1.556 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.253 -14.037 -1.196 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.564 -12.895 -0.059 1.00 0.00 H new ATOM 0 HD2 ARG A 4 11.357 -14.660 1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 4 9.635 -14.966 1.212 1.00 0.00 H new ATOM 0 HE ARG A 4 10.976 -16.271 -0.977 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.122 -16.753 2.437 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.578 -18.459 2.393 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.457 -18.446 -0.989 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.313 -19.398 0.493 1.00 0.00 H new ATOM 83 N SER A 5 8.475 -10.999 -1.155 1.00 0.00 N ATOM 84 CA SER A 5 8.637 -9.627 -0.617 1.00 0.00 C ATOM 85 C SER A 5 8.653 -8.555 -1.720 1.00 0.00 C ATOM 86 O SER A 5 8.955 -8.812 -2.884 1.00 0.00 O ATOM 87 CB SER A 5 9.887 -9.511 0.271 1.00 0.00 C ATOM 88 OG SER A 5 9.943 -8.247 0.941 1.00 0.00 O ATOM 0 H SER A 5 7.631 -11.461 -0.817 1.00 0.00 H new ATOM 0 HA SER A 5 7.759 -9.439 0.001 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.886 -10.314 1.008 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.781 -9.640 -0.340 1.00 0.00 H new ATOM 0 HG SER A 5 9.034 -7.946 1.147 1.00 0.00 H new ATOM 94 N TYR A 6 8.142 -7.397 -1.335 1.00 0.00 N ATOM 95 CA TYR A 6 8.033 -6.217 -2.215 1.00 0.00 C ATOM 96 C TYR A 6 8.015 -4.894 -1.441 1.00 0.00 C ATOM 97 O TYR A 6 7.788 -4.848 -0.234 1.00 0.00 O ATOM 98 CB TYR A 6 6.808 -6.321 -3.129 1.00 0.00 C ATOM 99 CG TYR A 6 7.129 -6.785 -4.548 1.00 0.00 C ATOM 100 CD1 TYR A 6 8.024 -6.071 -5.334 1.00 0.00 C ATOM 101 CD2 TYR A 6 6.351 -7.784 -5.114 1.00 0.00 C ATOM 102 CE1 TYR A 6 8.117 -6.336 -6.692 1.00 0.00 C ATOM 103 CE2 TYR A 6 6.448 -8.059 -6.470 1.00 0.00 C ATOM 104 CZ TYR A 6 7.321 -7.320 -7.265 1.00 0.00 C ATOM 105 OH TYR A 6 7.436 -7.539 -8.599 1.00 0.00 O ATOM 0 H TYR A 6 7.784 -7.235 -0.394 1.00 0.00 H new ATOM 0 HA TYR A 6 8.933 -6.212 -2.830 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.093 -7.014 -2.684 1.00 0.00 H new ATOM 0 HB3 TYR A 6 6.320 -5.347 -3.178 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.647 -5.310 -4.888 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.668 -8.349 -4.497 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.809 -5.777 -7.305 1.00 0.00 H new ATOM 0 HE2 TYR A 6 5.849 -8.843 -6.908 1.00 0.00 H new ATOM 0 HH TYR A 6 6.699 -8.110 -8.901 1.00 0.00 H new ATOM 115 N THR A 7 8.176 -3.839 -2.221 1.00 0.00 N ATOM 116 CA THR A 7 8.413 -2.451 -1.768 1.00 0.00 C ATOM 117 C THR A 7 7.160 -1.619 -2.095 1.00 0.00 C ATOM 118 O THR A 7 6.466 -1.919 -3.065 1.00 0.00 O ATOM 119 CB THR A 7 9.608 -1.898 -2.561 1.00 0.00 C ATOM 120 OG1 THR A 7 10.550 -2.927 -2.888 1.00 0.00 O ATOM 121 CG2 THR A 7 10.349 -0.842 -1.749 1.00 0.00 C ATOM 0 H THR A 7 8.146 -3.915 -3.238 1.00 0.00 H new ATOM 0 HA THR A 7 8.617 -2.412 -0.698 1.00 0.00 H new ATOM 0 HB THR A 7 9.200 -1.469 -3.476 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.295 -2.540 -3.393 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.191 -0.463 -2.328 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.671 -0.021 -1.515 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.715 -1.286 -0.823 1.00 0.00 H new ATOM 129 N CYS A 8 6.939 -0.522 -1.364 1.00 0.00 N ATOM 130 CA CYS A 8 5.760 0.303 -1.565 1.00 0.00 C ATOM 131 C CYS A 8 6.153 1.497 -2.438 1.00 0.00 C ATOM 132 O CYS A 8 5.306 2.088 -3.106 1.00 0.00 O ATOM 133 CB CYS A 8 5.145 0.746 -0.235 1.00 0.00 C ATOM 134 SG CYS A 8 3.335 0.478 -0.264 1.00 0.00 S ATOM 0 H CYS A 8 7.565 -0.191 -0.630 1.00 0.00 H new ATOM 0 HA CYS A 8 4.989 -0.278 -2.071 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.591 0.185 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.362 1.799 -0.057 1.00 0.00 H new ATOM 139 N SER A 9 7.458 1.737 -2.619 1.00 0.00 N ATOM 140 CA SER A 9 8.104 2.909 -3.267 1.00 0.00 C ATOM 141 C SER A 9 8.062 4.160 -2.379 1.00 0.00 C ATOM 142 O SER A 9 9.100 4.521 -1.829 1.00 0.00 O ATOM 143 CB SER A 9 7.676 3.232 -4.715 1.00 0.00 C ATOM 144 OG SER A 9 6.447 3.963 -4.812 1.00 0.00 O ATOM 0 H SER A 9 8.155 1.068 -2.293 1.00 0.00 H new ATOM 0 HA SER A 9 9.137 2.579 -3.374 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.467 3.806 -5.197 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.576 2.299 -5.270 1.00 0.00 H new ATOM 0 HG SER A 9 5.764 3.530 -4.258 1.00 0.00 H new ATOM 150 N PHE A 10 6.852 4.545 -1.978 1.00 0.00 N ATOM 151 CA PHE A 10 6.622 5.665 -1.044 1.00 0.00 C ATOM 152 C PHE A 10 7.283 5.498 0.332 1.00 0.00 C ATOM 153 O PHE A 10 7.779 6.485 0.870 1.00 0.00 O ATOM 154 CB PHE A 10 5.135 5.857 -0.793 1.00 0.00 C ATOM 155 CG PHE A 10 4.364 6.812 -1.702 1.00 0.00 C ATOM 156 CD1 PHE A 10 4.188 6.546 -3.054 1.00 0.00 C ATOM 157 CD2 PHE A 10 3.651 7.841 -1.098 1.00 0.00 C ATOM 158 CE1 PHE A 10 3.311 7.323 -3.801 1.00 0.00 C ATOM 159 CE2 PHE A 10 2.769 8.613 -1.842 1.00 0.00 C ATOM 160 CZ PHE A 10 2.604 8.358 -3.198 1.00 0.00 C ATOM 0 H PHE A 10 5.993 4.091 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 10 7.076 6.523 -1.540 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.658 4.879 -0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.013 6.204 0.233 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.731 5.738 -3.523 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.784 8.041 -0.045 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.178 7.122 -4.854 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.213 9.409 -1.369 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.927 8.963 -3.783 1.00 0.00 H new ATOM 170 N CYS A 11 7.294 4.280 0.892 1.00 0.00 N ATOM 171 CA CYS A 11 7.975 4.095 2.162 1.00 0.00 C ATOM 172 C CYS A 11 9.172 3.171 1.934 1.00 0.00 C ATOM 173 O CYS A 11 9.881 2.823 2.878 1.00 0.00 O ATOM 174 CB CYS A 11 7.031 3.552 3.236 1.00 0.00 C ATOM 175 SG CYS A 11 6.470 1.869 2.785 1.00 0.00 S ATOM 0 H CYS A 11 6.857 3.446 0.499 1.00 0.00 H new ATOM 0 HA CYS A 11 8.326 5.058 2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.539 3.529 4.200 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.172 4.214 3.345 1.00 0.00 H new ATOM 180 N LYS A 12 9.539 2.869 0.687 1.00 0.00 N ATOM 181 CA LYS A 12 10.545 1.831 0.352 1.00 0.00 C ATOM 182 C LYS A 12 10.738 0.637 1.331 1.00 0.00 C ATOM 183 O LYS A 12 11.732 -0.085 1.273 1.00 0.00 O ATOM 184 CB LYS A 12 11.888 2.473 -0.056 1.00 0.00 C ATOM 185 CG LYS A 12 12.691 3.249 1.001 1.00 0.00 C ATOM 186 CD LYS A 12 12.117 4.633 1.329 1.00 0.00 C ATOM 187 CE LYS A 12 13.143 5.532 2.021 1.00 0.00 C ATOM 188 NZ LYS A 12 14.164 5.962 1.055 1.00 0.00 N ATOM 0 H LYS A 12 9.150 3.335 -0.133 1.00 0.00 H new ATOM 0 HA LYS A 12 10.089 1.328 -0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 12 12.529 1.680 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 12 11.690 3.153 -0.885 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.733 2.658 1.916 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.716 3.366 0.650 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.778 5.111 0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.243 4.520 1.971 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.646 6.402 2.450 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.613 4.995 2.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.669 6.791 1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 14.840 5.188 0.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.707 6.212 0.155 1.00 0.00 H new ATOM 202 N ARG A 13 9.654 0.284 2.024 1.00 0.00 N ATOM 203 CA ARG A 13 9.645 -0.772 3.050 1.00 0.00 C ATOM 204 C ARG A 13 9.235 -2.094 2.389 1.00 0.00 C ATOM 205 O ARG A 13 8.304 -2.154 1.585 1.00 0.00 O ATOM 206 CB ARG A 13 8.658 -0.418 4.174 1.00 0.00 C ATOM 207 CG ARG A 13 8.759 -1.374 5.370 1.00 0.00 C ATOM 208 CD ARG A 13 7.464 -1.469 6.188 1.00 0.00 C ATOM 209 NE ARG A 13 7.212 -0.319 7.080 1.00 0.00 N ATOM 210 CZ ARG A 13 7.722 -0.125 8.302 1.00 0.00 C ATOM 211 NH1 ARG A 13 8.701 -0.872 8.795 1.00 0.00 N ATOM 212 NH2 ARG A 13 7.315 0.902 9.034 1.00 0.00 N ATOM 0 H ARG A 13 8.744 0.726 1.890 1.00 0.00 H new ATOM 0 HA ARG A 13 10.639 -0.866 3.487 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.847 0.601 4.511 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.642 -0.440 3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 13 9.026 -2.368 5.009 1.00 0.00 H new ATOM 0 HG3 ARG A 13 9.568 -1.044 6.022 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.623 -1.570 5.502 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.496 -2.378 6.789 1.00 0.00 H new ATOM 0 HE ARG A 13 6.583 0.403 6.728 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.095 -1.630 8.237 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.060 -0.689 9.732 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.613 1.544 8.666 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.703 1.050 9.965 1.00 0.00 H new ATOM 226 N GLU A 14 10.013 -3.106 2.739 1.00 0.00 N ATOM 227 CA GLU A 14 9.768 -4.489 2.290 1.00 0.00 C ATOM 228 C GLU A 14 8.672 -5.167 3.133 1.00 0.00 C ATOM 229 O GLU A 14 8.713 -5.173 4.360 1.00 0.00 O ATOM 230 CB GLU A 14 11.046 -5.330 2.293 1.00 0.00 C ATOM 231 CG GLU A 14 12.064 -4.874 1.237 1.00 0.00 C ATOM 232 CD GLU A 14 13.201 -4.017 1.807 1.00 0.00 C ATOM 233 OE1 GLU A 14 13.729 -4.397 2.880 1.00 0.00 O ATOM 234 OE2 GLU A 14 13.522 -3.006 1.155 1.00 0.00 O ATOM 0 H GLU A 14 10.831 -3.004 3.339 1.00 0.00 H new ATOM 0 HA GLU A 14 9.418 -4.426 1.260 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.506 -5.279 3.280 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.788 -6.374 2.115 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.491 -5.753 0.753 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.544 -4.306 0.465 1.00 0.00 H new ATOM 241 N PHE A 15 7.660 -5.599 2.402 1.00 0.00 N ATOM 242 CA PHE A 15 6.502 -6.367 2.909 1.00 0.00 C ATOM 243 C PHE A 15 6.468 -7.794 2.342 1.00 0.00 C ATOM 244 O PHE A 15 6.773 -8.007 1.173 1.00 0.00 O ATOM 245 CB PHE A 15 5.197 -5.693 2.505 1.00 0.00 C ATOM 246 CG PHE A 15 4.752 -4.612 3.481 1.00 0.00 C ATOM 247 CD1 PHE A 15 5.129 -3.288 3.298 1.00 0.00 C ATOM 248 CD2 PHE A 15 3.891 -4.970 4.508 1.00 0.00 C ATOM 249 CE1 PHE A 15 4.627 -2.313 4.147 1.00 0.00 C ATOM 250 CE2 PHE A 15 3.410 -3.999 5.372 1.00 0.00 C ATOM 251 CZ PHE A 15 3.791 -2.675 5.199 1.00 0.00 C ATOM 0 H PHE A 15 7.606 -5.426 1.398 1.00 0.00 H new ATOM 0 HA PHE A 15 6.608 -6.403 3.993 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.314 -5.253 1.515 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.415 -6.448 2.428 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.807 -3.020 2.501 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.597 -6.001 4.634 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.884 -1.276 3.992 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.742 -4.271 6.176 1.00 0.00 H new ATOM 0 HZ PHE A 15 3.436 -1.921 5.886 1.00 0.00 H new ATOM 261 N ARG A 16 5.724 -8.619 3.060 1.00 0.00 N ATOM 262 CA ARG A 16 5.624 -10.072 2.777 1.00 0.00 C ATOM 263 C ARG A 16 4.384 -10.491 1.952 1.00 0.00 C ATOM 264 O ARG A 16 3.994 -11.656 1.959 1.00 0.00 O ATOM 265 CB ARG A 16 5.709 -10.819 4.116 1.00 0.00 C ATOM 266 CG ARG A 16 4.540 -10.539 5.071 1.00 0.00 C ATOM 267 CD ARG A 16 4.733 -11.310 6.375 1.00 0.00 C ATOM 268 NE ARG A 16 3.477 -11.318 7.144 1.00 0.00 N ATOM 269 CZ ARG A 16 3.265 -11.955 8.298 1.00 0.00 C ATOM 270 NH1 ARG A 16 4.236 -12.581 8.950 1.00 0.00 N ATOM 271 NH2 ARG A 16 2.063 -11.935 8.854 1.00 0.00 N ATOM 0 H ARG A 16 5.166 -8.317 3.859 1.00 0.00 H new ATOM 0 HA ARG A 16 6.456 -10.344 2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.753 -11.890 3.919 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.641 -10.547 4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.476 -9.471 5.277 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.600 -10.830 4.603 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.045 -12.332 6.160 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.527 -10.852 6.964 1.00 0.00 H new ATOM 0 HE ARG A 16 2.696 -10.787 6.759 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.183 -12.586 8.572 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.035 -13.057 9.830 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.300 -11.433 8.401 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.901 -12.422 9.736 1.00 0.00 H new ATOM 285 N SER A 17 3.865 -9.561 1.148 1.00 0.00 N ATOM 286 CA SER A 17 2.618 -9.757 0.358 1.00 0.00 C ATOM 287 C SER A 17 2.247 -8.579 -0.555 1.00 0.00 C ATOM 288 O SER A 17 2.177 -7.423 -0.139 1.00 0.00 O ATOM 289 CB SER A 17 1.415 -10.110 1.246 1.00 0.00 C ATOM 290 OG SER A 17 1.333 -9.228 2.368 1.00 0.00 O ATOM 0 H SER A 17 4.289 -8.643 1.016 1.00 0.00 H new ATOM 0 HA SER A 17 2.854 -10.601 -0.290 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.497 -10.049 0.662 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.504 -11.139 1.593 1.00 0.00 H new ATOM 0 HG SER A 17 0.559 -9.470 2.918 1.00 0.00 H new ATOM 296 N ALA A 18 1.840 -8.953 -1.765 1.00 0.00 N ATOM 297 CA ALA A 18 1.491 -8.007 -2.850 1.00 0.00 C ATOM 298 C ALA A 18 0.261 -7.130 -2.550 1.00 0.00 C ATOM 299 O ALA A 18 0.337 -5.907 -2.622 1.00 0.00 O ATOM 300 CB ALA A 18 1.290 -8.780 -4.156 1.00 0.00 C ATOM 0 H ALA A 18 1.738 -9.931 -2.035 1.00 0.00 H new ATOM 0 HA ALA A 18 2.328 -7.315 -2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.033 -8.084 -4.955 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.210 -9.305 -4.414 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.483 -9.502 -4.031 1.00 0.00 H new ATOM 306 N GLN A 19 -0.824 -7.767 -2.110 1.00 0.00 N ATOM 307 CA GLN A 19 -2.089 -7.071 -1.795 1.00 0.00 C ATOM 308 C GLN A 19 -1.989 -6.166 -0.557 1.00 0.00 C ATOM 309 O GLN A 19 -2.466 -5.033 -0.597 1.00 0.00 O ATOM 310 CB GLN A 19 -3.211 -8.089 -1.623 1.00 0.00 C ATOM 311 CG GLN A 19 -4.502 -7.549 -2.242 1.00 0.00 C ATOM 312 CD GLN A 19 -5.635 -8.561 -2.087 1.00 0.00 C ATOM 313 OE1 GLN A 19 -6.485 -8.465 -1.216 1.00 0.00 O ATOM 314 NE2 GLN A 19 -5.659 -9.564 -2.937 1.00 0.00 N ATOM 0 H GLN A 19 -0.860 -8.775 -1.960 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.310 -6.415 -2.637 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -2.936 -9.031 -2.098 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.365 -8.299 -0.564 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.777 -6.610 -1.762 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.343 -7.332 -3.298 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.945 -9.636 -3.661 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.392 -10.270 -2.872 1.00 0.00 H new ATOM 323 N ALA A 20 -1.264 -6.630 0.466 1.00 0.00 N ATOM 324 CA ALA A 20 -0.938 -5.790 1.635 1.00 0.00 C ATOM 325 C ALA A 20 -0.213 -4.508 1.209 1.00 0.00 C ATOM 326 O ALA A 20 -0.635 -3.447 1.639 1.00 0.00 O ATOM 327 CB ALA A 20 -0.103 -6.531 2.677 1.00 0.00 C ATOM 0 H ALA A 20 -0.891 -7.578 0.513 1.00 0.00 H new ATOM 0 HA ALA A 20 -1.890 -5.530 2.097 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.107 -5.866 3.515 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.655 -7.401 3.034 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.835 -6.856 2.227 1.00 0.00 H new ATOM 333 N LEU A 21 0.660 -4.597 0.205 1.00 0.00 N ATOM 334 CA LEU A 21 1.280 -3.413 -0.427 1.00 0.00 C ATOM 335 C LEU A 21 0.335 -2.563 -1.281 1.00 0.00 C ATOM 336 O LEU A 21 0.289 -1.361 -1.063 1.00 0.00 O ATOM 337 CB LEU A 21 2.489 -3.817 -1.259 1.00 0.00 C ATOM 338 CG LEU A 21 3.641 -4.163 -0.328 1.00 0.00 C ATOM 339 CD1 LEU A 21 4.464 -5.265 -0.971 1.00 0.00 C ATOM 340 CD2 LEU A 21 4.519 -2.938 -0.083 1.00 0.00 C ATOM 0 H LEU A 21 0.962 -5.484 -0.198 1.00 0.00 H new ATOM 0 HA LEU A 21 1.579 -2.781 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.244 -4.673 -1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.776 -3.004 -1.926 1.00 0.00 H new ATOM 0 HG LEU A 21 3.246 -4.496 0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.296 -5.527 -0.317 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.837 -6.142 -1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.851 -4.918 -1.929 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.338 -3.205 0.585 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.925 -2.586 -1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.922 -2.148 0.372 1.00 0.00 H new ATOM 352 N GLY A 22 -0.455 -3.195 -2.162 1.00 0.00 N ATOM 353 CA GLY A 22 -1.483 -2.493 -2.968 1.00 0.00 C ATOM 354 C GLY A 22 -2.405 -1.615 -2.099 1.00 0.00 C ATOM 355 O GLY A 22 -2.518 -0.409 -2.318 1.00 0.00 O ATOM 0 H GLY A 22 -0.406 -4.198 -2.340 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.993 -1.871 -3.717 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.084 -3.226 -3.506 1.00 0.00 H new ATOM 359 N GLY A 23 -2.872 -2.226 -1.002 1.00 0.00 N ATOM 360 CA GLY A 23 -3.657 -1.535 0.041 1.00 0.00 C ATOM 361 C GLY A 23 -2.842 -0.518 0.857 1.00 0.00 C ATOM 362 O GLY A 23 -3.278 0.618 1.038 1.00 0.00 O ATOM 0 H GLY A 23 -2.718 -3.216 -0.808 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.496 -1.022 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.077 -2.278 0.719 1.00 0.00 H new ATOM 366 N HIS A 24 -1.621 -0.898 1.243 1.00 0.00 N ATOM 367 CA HIS A 24 -0.808 -0.113 2.156 1.00 0.00 C ATOM 368 C HIS A 24 -0.305 1.144 1.443 1.00 0.00 C ATOM 369 O HIS A 24 -0.155 2.196 2.064 1.00 0.00 O ATOM 370 CB HIS A 24 0.327 -0.959 2.737 1.00 0.00 C ATOM 371 CG HIS A 24 1.398 -0.155 3.434 1.00 0.00 C ATOM 372 ND1 HIS A 24 1.728 -0.344 4.765 1.00 0.00 N ATOM 373 CD2 HIS A 24 2.207 0.840 2.974 1.00 0.00 C ATOM 374 CE1 HIS A 24 2.694 0.505 5.081 1.00 0.00 C ATOM 375 NE2 HIS A 24 2.990 1.239 3.968 1.00 0.00 N ATOM 0 H HIS A 24 -1.175 -1.759 0.928 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.414 0.209 3.003 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.093 -1.675 3.443 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.785 -1.535 1.933 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.300 -1.022 5.395 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.210 1.237 1.970 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.165 0.600 6.048 1.00 0.00 H new ATOM 383 N MET A 25 -0.012 1.018 0.145 1.00 0.00 N ATOM 384 CA MET A 25 0.341 2.111 -0.787 1.00 0.00 C ATOM 385 C MET A 25 -0.827 3.094 -0.951 1.00 0.00 C ATOM 386 O MET A 25 -0.642 4.300 -0.843 1.00 0.00 O ATOM 387 CB MET A 25 0.679 1.515 -2.160 1.00 0.00 C ATOM 388 CG MET A 25 1.840 2.204 -2.885 1.00 0.00 C ATOM 389 SD MET A 25 1.523 3.908 -3.467 1.00 0.00 S ATOM 390 CE MET A 25 2.360 3.800 -5.035 1.00 0.00 C ATOM 0 H MET A 25 -0.013 0.107 -0.314 1.00 0.00 H new ATOM 0 HA MET A 25 1.198 2.647 -0.378 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.921 0.460 -2.034 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.208 1.565 -2.792 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.700 2.224 -2.215 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.119 1.594 -3.744 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.282 4.754 -5.556 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.411 3.561 -4.871 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.901 3.018 -5.640 1.00 0.00 H new ATOM 400 N ASN A 26 -2.027 2.547 -1.131 1.00 0.00 N ATOM 401 CA ASN A 26 -3.264 3.347 -1.196 1.00 0.00 C ATOM 402 C ASN A 26 -3.601 4.054 0.134 1.00 0.00 C ATOM 403 O ASN A 26 -4.378 5.001 0.137 1.00 0.00 O ATOM 404 CB ASN A 26 -4.425 2.468 -1.670 1.00 0.00 C ATOM 405 CG ASN A 26 -5.627 3.312 -2.110 1.00 0.00 C ATOM 406 OD1 ASN A 26 -5.564 4.151 -2.997 1.00 0.00 O ATOM 407 ND2 ASN A 26 -6.768 3.066 -1.509 1.00 0.00 N ATOM 0 H ASN A 26 -2.177 1.544 -1.236 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.097 4.145 -1.919 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.094 1.844 -2.500 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.726 1.796 -0.866 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.608 3.576 -1.781 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.814 2.365 -0.770 1.00 0.00 H new ATOM 414 N VAL A 27 -3.161 3.500 1.264 1.00 0.00 N ATOM 415 CA VAL A 27 -3.294 4.193 2.565 1.00 0.00 C ATOM 416 C VAL A 27 -2.340 5.398 2.754 1.00 0.00 C ATOM 417 O VAL A 27 -2.467 6.111 3.749 1.00 0.00 O ATOM 418 CB VAL A 27 -3.320 3.186 3.738 1.00 0.00 C ATOM 419 CG1 VAL A 27 -1.966 2.854 4.378 1.00 0.00 C ATOM 420 CG2 VAL A 27 -4.326 3.638 4.798 1.00 0.00 C ATOM 0 H VAL A 27 -2.713 2.585 1.315 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.271 4.677 2.563 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.632 2.245 3.285 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.112 2.139 5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.305 2.422 3.627 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.518 3.765 4.775 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.336 2.921 5.619 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.040 4.619 5.176 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -5.320 3.696 4.355 1.00 0.00 H new ATOM 430 N HIS A 28 -1.341 5.548 1.871 1.00 0.00 N ATOM 431 CA HIS A 28 -0.382 6.638 1.917 1.00 0.00 C ATOM 432 C HIS A 28 -1.117 7.975 1.810 1.00 0.00 C ATOM 433 O HIS A 28 -1.336 8.480 0.710 1.00 0.00 O ATOM 434 CB HIS A 28 0.692 6.463 0.843 1.00 0.00 C ATOM 435 CG HIS A 28 1.713 5.397 1.162 1.00 0.00 C ATOM 436 ND1 HIS A 28 2.074 5.067 2.455 1.00 0.00 N ATOM 437 CD2 HIS A 28 2.443 4.589 0.339 1.00 0.00 C ATOM 438 CE1 HIS A 28 2.982 4.103 2.405 1.00 0.00 C ATOM 439 NE2 HIS A 28 3.210 3.809 1.092 1.00 0.00 N ATOM 0 H HIS A 28 -1.183 4.901 1.098 1.00 0.00 H new ATOM 0 HA HIS A 28 0.140 6.627 2.874 1.00 0.00 H new ATOM 0 HB2 HIS A 28 0.209 6.217 -0.103 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.207 7.413 0.700 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.404 4.585 -0.740 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.457 3.633 3.253 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.862 3.106 0.746 1.00 0.00 H new ATOM 447 N ARG A 29 -1.441 8.586 2.952 1.00 0.00 N ATOM 448 CA ARG A 29 -2.176 9.873 3.065 1.00 0.00 C ATOM 449 C ARG A 29 -3.297 10.032 2.006 1.00 0.00 C ATOM 450 O ARG A 29 -3.284 10.898 1.128 1.00 0.00 O ATOM 451 CB ARG A 29 -1.200 11.063 3.070 1.00 0.00 C ATOM 452 CG ARG A 29 -1.912 12.367 3.460 1.00 0.00 C ATOM 453 CD ARG A 29 -1.094 13.619 3.140 1.00 0.00 C ATOM 454 NE ARG A 29 0.008 13.790 4.103 1.00 0.00 N ATOM 455 CZ ARG A 29 0.908 14.775 4.103 1.00 0.00 C ATOM 456 NH1 ARG A 29 0.986 15.667 3.123 1.00 0.00 N ATOM 457 NH2 ARG A 29 1.816 14.834 5.065 1.00 0.00 N ATOM 0 H ARG A 29 -1.196 8.195 3.861 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.691 9.860 4.025 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.387 10.867 3.769 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.751 11.172 2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.867 12.422 2.938 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.132 12.348 4.527 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.691 13.546 2.130 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.741 14.496 3.163 1.00 0.00 H new ATOM 0 HE ARG A 29 0.091 13.089 4.839 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.343 15.614 2.333 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.689 16.405 3.160 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.825 14.128 5.802 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.506 15.585 5.069 1.00 0.00 H new ATOM 471 N ARG A 30 -4.263 9.128 2.108 1.00 0.00 N ATOM 472 CA ARG A 30 -5.424 9.092 1.201 1.00 0.00 C ATOM 473 C ARG A 30 -6.773 9.138 1.928 1.00 0.00 C ATOM 474 O ARG A 30 -6.864 8.967 3.142 1.00 0.00 O ATOM 475 CB ARG A 30 -5.349 7.881 0.264 1.00 0.00 C ATOM 476 CG ARG A 30 -4.320 8.080 -0.853 1.00 0.00 C ATOM 477 CD ARG A 30 -4.801 9.098 -1.892 1.00 0.00 C ATOM 478 NE ARG A 30 -3.673 9.543 -2.729 1.00 0.00 N ATOM 479 CZ ARG A 30 -3.090 8.891 -3.741 1.00 0.00 C ATOM 480 NH1 ARG A 30 -3.404 7.645 -4.074 1.00 0.00 N ATOM 481 NH2 ARG A 30 -2.081 9.464 -4.380 1.00 0.00 N ATOM 0 H ARG A 30 -4.272 8.396 2.818 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.370 10.005 0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.091 6.993 0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.330 7.702 -0.175 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.377 8.417 -0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.125 7.126 -1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.574 8.652 -2.518 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.252 9.955 -1.391 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.289 10.462 -2.510 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.119 7.142 -3.549 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.930 7.191 -4.855 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.759 10.390 -4.098 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.626 8.979 -5.154 1.00 0.00 H new ATOM 495 N ASP A 31 -7.787 9.430 1.122 1.00 0.00 N ATOM 496 CA ASP A 31 -9.196 9.561 1.556 1.00 0.00 C ATOM 497 C ASP A 31 -10.156 9.516 0.352 1.00 0.00 C ATOM 498 O ASP A 31 -11.231 8.944 0.463 1.00 0.00 O ATOM 499 CB ASP A 31 -9.388 10.865 2.349 1.00 0.00 C ATOM 500 CG ASP A 31 -10.775 11.020 2.988 1.00 0.00 C ATOM 501 OD1 ASP A 31 -11.332 10.010 3.455 1.00 0.00 O ATOM 502 OD2 ASP A 31 -11.279 12.169 2.930 1.00 0.00 O ATOM 0 H ASP A 31 -7.662 9.588 0.122 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.432 8.716 2.203 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.633 10.914 3.133 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.211 11.710 1.684 1.00 0.00 H new ATOM 507 N ARG A 32 -9.803 10.258 -0.701 1.00 0.00 N ATOM 508 CA ARG A 32 -10.536 10.340 -1.989 1.00 0.00 C ATOM 509 C ARG A 32 -12.058 10.522 -1.805 1.00 0.00 C ATOM 510 O ARG A 32 -12.866 9.650 -2.110 1.00 0.00 O ATOM 511 CB ARG A 32 -10.197 9.134 -2.877 1.00 0.00 C ATOM 512 CG ARG A 32 -9.857 9.625 -4.287 1.00 0.00 C ATOM 513 CD ARG A 32 -10.467 8.766 -5.399 1.00 0.00 C ATOM 514 NE ARG A 32 -9.814 7.451 -5.548 1.00 0.00 N ATOM 515 CZ ARG A 32 -10.088 6.554 -6.500 1.00 0.00 C ATOM 516 NH1 ARG A 32 -11.063 6.736 -7.382 1.00 0.00 N ATOM 517 NH2 ARG A 32 -9.411 5.417 -6.563 1.00 0.00 N ATOM 0 H ARG A 32 -8.968 10.844 -0.690 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.198 11.242 -2.499 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.354 8.584 -2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.041 8.445 -2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.206 10.651 -4.399 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.774 9.642 -4.405 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.527 8.616 -5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.400 9.306 -6.343 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.094 7.207 -4.868 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.631 7.582 -7.347 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.244 6.030 -8.095 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.676 5.223 -5.883 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.624 4.736 -7.292 1.00 0.00 H new ATOM 531 N ALA A 33 -12.400 11.748 -1.401 1.00 0.00 N ATOM 532 CA ALA A 33 -13.753 12.160 -0.960 1.00 0.00 C ATOM 533 C ALA A 33 -14.381 11.161 0.032 1.00 0.00 C ATOM 534 O ALA A 33 -15.102 10.244 -0.355 1.00 0.00 O ATOM 535 CB ALA A 33 -14.661 12.440 -2.167 1.00 0.00 C ATOM 0 H ALA A 33 -11.727 12.513 -1.367 1.00 0.00 H new ATOM 0 HA ALA A 33 -13.646 13.094 -0.408 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -15.649 12.741 -1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -14.230 13.240 -2.769 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -14.750 11.538 -2.773 1.00 0.00 H new ATOM 541 N ARG A 34 -14.139 11.432 1.318 1.00 0.00 N ATOM 542 CA ARG A 34 -14.519 10.568 2.463 1.00 0.00 C ATOM 543 C ARG A 34 -15.850 9.813 2.296 1.00 0.00 C ATOM 544 O ARG A 34 -15.888 8.604 2.520 1.00 0.00 O ATOM 545 CB ARG A 34 -14.500 11.399 3.759 1.00 0.00 C ATOM 546 CG ARG A 34 -14.660 10.562 5.038 1.00 0.00 C ATOM 547 CD ARG A 34 -16.120 10.382 5.480 1.00 0.00 C ATOM 548 NE ARG A 34 -16.570 11.524 6.299 1.00 0.00 N ATOM 549 CZ ARG A 34 -16.359 11.674 7.611 1.00 0.00 C ATOM 550 NH1 ARG A 34 -15.812 10.715 8.347 1.00 0.00 N ATOM 551 NH2 ARG A 34 -16.765 12.769 8.235 1.00 0.00 N ATOM 0 H ARG A 34 -13.659 12.283 1.611 1.00 0.00 H new ATOM 0 HA ARG A 34 -13.771 9.776 2.511 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -13.561 11.950 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -15.301 12.137 3.717 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -14.215 9.580 4.877 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -14.101 11.037 5.845 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -16.760 10.285 4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -16.220 9.459 6.051 1.00 0.00 H new ATOM 0 HE ARG A 34 -17.087 12.263 5.823 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -15.539 9.833 7.914 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -15.664 10.860 9.346 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -17.242 13.505 7.715 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -16.601 12.876 9.236 1.00 0.00 H new ATOM 565 N LEU A 35 -16.904 10.559 1.940 1.00 0.00 N ATOM 566 CA LEU A 35 -18.274 10.058 1.689 1.00 0.00 C ATOM 567 C LEU A 35 -18.920 9.501 2.974 1.00 0.00 C ATOM 568 O LEU A 35 -19.632 10.224 3.668 1.00 0.00 O ATOM 569 CB LEU A 35 -18.237 9.055 0.516 1.00 0.00 C ATOM 570 CG LEU A 35 -19.565 8.381 0.156 1.00 0.00 C ATOM 571 CD1 LEU A 35 -20.466 9.300 -0.670 1.00 0.00 C ATOM 572 CD2 LEU A 35 -19.288 7.061 -0.566 1.00 0.00 C ATOM 0 H LEU A 35 -16.829 11.568 1.812 1.00 0.00 H new ATOM 0 HA LEU A 35 -18.924 10.881 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -17.867 9.575 -0.367 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -17.512 8.277 0.754 1.00 0.00 H new ATOM 0 HG LEU A 35 -20.109 8.170 1.077 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -21.397 8.783 -0.904 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -20.685 10.203 -0.100 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -19.959 9.570 -1.596 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -20.233 6.581 -0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -18.721 7.256 -1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -18.712 6.404 0.086 1.00 0.00 H new ATOM 584 N ARG A 36 -18.481 8.302 3.350 1.00 0.00 N ATOM 585 CA ARG A 36 -18.963 7.488 4.485 1.00 0.00 C ATOM 586 C ARG A 36 -18.104 6.215 4.606 1.00 0.00 C ATOM 587 O ARG A 36 -17.992 5.441 3.656 1.00 0.00 O ATOM 588 CB ARG A 36 -20.462 7.156 4.335 1.00 0.00 C ATOM 589 CG ARG A 36 -20.791 6.443 3.018 1.00 0.00 C ATOM 590 CD ARG A 36 -22.277 6.426 2.675 1.00 0.00 C ATOM 591 NE ARG A 36 -22.404 5.665 1.421 1.00 0.00 N ATOM 592 CZ ARG A 36 -23.096 5.997 0.329 1.00 0.00 C ATOM 593 NH1 ARG A 36 -23.630 7.197 0.150 1.00 0.00 N ATOM 594 NH2 ARG A 36 -23.130 5.148 -0.687 1.00 0.00 N ATOM 0 H ARG A 36 -17.730 7.834 2.843 1.00 0.00 H new ATOM 0 HA ARG A 36 -18.860 8.062 5.406 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -20.774 6.528 5.169 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -21.040 8.078 4.396 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -20.247 6.929 2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -20.430 5.416 3.073 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -22.855 5.959 3.473 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -22.660 7.439 2.555 1.00 0.00 H new ATOM 0 HE ARG A 36 -21.903 4.777 1.382 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -23.520 7.916 0.865 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -24.150 7.402 -0.703 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -22.633 4.259 -0.626 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -23.653 5.383 -1.531 1.00 0.00 H new ATOM 608 N LEU A 37 -17.317 6.171 5.681 1.00 0.00 N ATOM 609 CA LEU A 37 -16.440 5.018 6.010 1.00 0.00 C ATOM 610 C LEU A 37 -15.904 5.033 7.456 1.00 0.00 C ATOM 611 O LEU A 37 -14.878 5.734 7.718 1.00 0.00 O ATOM 612 CB LEU A 37 -15.283 4.917 4.999 1.00 0.00 C ATOM 613 CG LEU A 37 -15.199 3.519 4.376 1.00 0.00 C ATOM 614 CD1 LEU A 37 -14.611 3.618 2.967 1.00 0.00 C ATOM 615 CD2 LEU A 37 -14.326 2.593 5.228 1.00 0.00 C ATOM 0 H LEU A 37 -17.261 6.931 6.359 1.00 0.00 H new ATOM 0 HA LEU A 37 -17.067 4.130 5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -15.421 5.659 4.212 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -14.342 5.151 5.497 1.00 0.00 H new ATOM 0 HG LEU A 37 -16.205 3.103 4.329 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -14.552 2.623 2.526 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -15.249 4.251 2.350 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -13.612 4.051 3.019 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -14.282 1.607 4.765 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -13.320 3.006 5.299 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -14.754 2.506 6.227 1.00 0.00 H new HETATM 627 N NH2 A 38 -15.870 3.982 6.686 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 3.955 1.499 2.048 1.00 0.35 CD