USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, 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 Set 1.1: A 9 SER OG : rot -47:sc= 0.79 USER MOD Set 1.2: A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 24 HIS : no HE2:sc= -4.39! K(o=-7.5!,f=-4.1) USER MOD Set 2.2: A 28 HIS : no HD1:sc= -3.13! K(o=-7.5!,f=-4.1) 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 19:sc= 0.202 USER MOD Single : A 19 GLN : amide:sc= -1.74! C(o=-1.7!,f=-3.1!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.754 -2.515 -6.823 1.00 0.00 C HETATM 2 O ACE A 0 8.857 -1.928 -6.221 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.843 -1.751 -7.493 1.00 0.00 C HETATM 0 H1 ACE A 0 11.804 -2.036 -7.065 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.841 -1.974 -8.560 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.682 -0.683 -7.345 1.00 0.00 H new ATOM 7 N TRP A 1 9.843 -3.833 -6.939 1.00 0.00 N ATOM 8 CA TRP A 1 8.850 -4.705 -6.334 1.00 0.00 C ATOM 9 C TRP A 1 9.124 -6.134 -6.810 1.00 0.00 C ATOM 10 O TRP A 1 9.543 -6.343 -7.948 1.00 0.00 O ATOM 11 CB TRP A 1 7.432 -4.228 -6.659 1.00 0.00 C ATOM 12 CG TRP A 1 7.291 -3.591 -8.043 1.00 0.00 C ATOM 13 CD1 TRP A 1 8.129 -3.685 -9.084 1.00 0.00 C ATOM 14 CD2 TRP A 1 6.207 -2.754 -8.497 1.00 0.00 C ATOM 15 NE1 TRP A 1 7.666 -2.972 -10.171 1.00 0.00 N ATOM 16 CE2 TRP A 1 6.462 -2.388 -9.802 1.00 0.00 C ATOM 17 CE3 TRP A 1 5.050 -2.318 -7.825 1.00 0.00 C ATOM 18 CZ2 TRP A 1 5.605 -1.570 -10.550 1.00 0.00 C ATOM 19 CZ3 TRP A 1 4.204 -1.502 -8.586 1.00 0.00 C ATOM 20 CH2 TRP A 1 4.446 -1.125 -9.901 1.00 0.00 C ATOM 0 H TRP A 1 10.586 -4.317 -7.442 1.00 0.00 H new ATOM 0 HA TRP A 1 8.924 -4.680 -5.247 1.00 0.00 H new ATOM 0 HB2 TRP A 1 6.750 -5.075 -6.589 1.00 0.00 H new ATOM 0 HB3 TRP A 1 7.121 -3.505 -5.904 1.00 0.00 H new ATOM 0 HD1 TRP A 1 9.051 -4.248 -9.074 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.124 -2.889 -11.079 1.00 0.00 H new ATOM 0 HE3 TRP A 1 4.832 -2.591 -6.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 5.826 -1.297 -11.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 3.300 -1.140 -8.118 1.00 0.00 H new ATOM 0 HH2 TRP A 1 3.743 -0.491 -10.421 1.00 0.00 H new ATOM 31 N PRO A 2 8.932 -7.110 -5.901 1.00 0.00 N ATOM 32 CA PRO A 2 9.077 -8.554 -6.186 1.00 0.00 C ATOM 33 C PRO A 2 7.974 -9.095 -7.120 1.00 0.00 C ATOM 34 O PRO A 2 6.925 -8.460 -7.234 1.00 0.00 O ATOM 35 CB PRO A 2 9.033 -9.224 -4.807 1.00 0.00 C ATOM 36 CG PRO A 2 8.146 -8.297 -3.982 1.00 0.00 C ATOM 37 CD PRO A 2 8.565 -6.915 -4.478 1.00 0.00 C ATOM 0 HA PRO A 2 10.003 -8.762 -6.722 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.617 -10.230 -4.864 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.029 -9.315 -4.374 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.087 -8.487 -4.156 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.319 -8.415 -2.912 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.752 -6.196 -4.376 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.407 -6.528 -3.903 1.00 0.00 H new ATOM 45 N PRO A 3 8.209 -10.231 -7.799 1.00 0.00 N ATOM 46 CA PRO A 3 7.186 -10.902 -8.630 1.00 0.00 C ATOM 47 C PRO A 3 5.995 -11.463 -7.829 1.00 0.00 C ATOM 48 O PRO A 3 4.871 -11.493 -8.324 1.00 0.00 O ATOM 49 CB PRO A 3 7.944 -12.000 -9.381 1.00 0.00 C ATOM 50 CG PRO A 3 9.117 -12.328 -8.457 1.00 0.00 C ATOM 51 CD PRO A 3 9.491 -10.965 -7.872 1.00 0.00 C ATOM 0 HA PRO A 3 6.714 -10.187 -9.304 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.315 -12.873 -9.555 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.287 -11.654 -10.356 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.831 -13.036 -7.679 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.948 -12.774 -9.004 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.947 -11.067 -6.887 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.211 -10.445 -8.504 1.00 0.00 H new ATOM 59 N ARG A 4 6.280 -11.969 -6.630 1.00 0.00 N ATOM 60 CA ARG A 4 5.262 -12.472 -5.686 1.00 0.00 C ATOM 61 C ARG A 4 4.761 -11.328 -4.789 1.00 0.00 C ATOM 62 O ARG A 4 5.563 -10.645 -4.150 1.00 0.00 O ATOM 63 CB ARG A 4 5.821 -13.627 -4.837 1.00 0.00 C ATOM 64 CG ARG A 4 7.080 -13.258 -4.040 1.00 0.00 C ATOM 65 CD ARG A 4 7.215 -14.111 -2.782 1.00 0.00 C ATOM 66 NE ARG A 4 7.628 -13.224 -1.680 1.00 0.00 N ATOM 67 CZ ARG A 4 7.845 -13.574 -0.411 1.00 0.00 C ATOM 68 NH1 ARG A 4 7.703 -14.822 0.017 1.00 0.00 N ATOM 69 NH2 ARG A 4 8.197 -12.652 0.473 1.00 0.00 N ATOM 0 H ARG A 4 7.233 -12.046 -6.275 1.00 0.00 H new ATOM 0 HA ARG A 4 4.420 -12.859 -6.260 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.049 -13.963 -4.144 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.050 -14.468 -5.491 1.00 0.00 H new ATOM 0 HG2 ARG A 4 7.961 -13.391 -4.668 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.041 -12.204 -3.764 1.00 0.00 H new ATOM 0 HD2 ARG A 4 6.268 -14.598 -2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 4 7.951 -14.901 -2.933 1.00 0.00 H new ATOM 0 HE ARG A 4 7.762 -12.240 -1.912 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.418 -15.555 -0.633 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.879 -15.049 0.996 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.301 -11.680 0.182 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.364 -12.914 1.444 1.00 0.00 H new ATOM 83 N SER A 5 3.435 -11.200 -4.714 1.00 0.00 N ATOM 84 CA SER A 5 2.735 -10.110 -3.991 1.00 0.00 C ATOM 85 C SER A 5 3.102 -8.704 -4.488 1.00 0.00 C ATOM 86 O SER A 5 4.180 -8.465 -5.030 1.00 0.00 O ATOM 87 CB SER A 5 2.979 -10.159 -2.476 1.00 0.00 C ATOM 88 OG SER A 5 1.886 -10.786 -1.803 1.00 0.00 O ATOM 0 H SER A 5 2.796 -11.858 -5.159 1.00 0.00 H new ATOM 0 HA SER A 5 1.681 -10.290 -4.204 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.900 -10.705 -2.269 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.115 -9.148 -2.093 1.00 0.00 H new ATOM 0 HG SER A 5 2.064 -10.807 -0.840 1.00 0.00 H new ATOM 94 N TYR A 6 2.146 -7.791 -4.365 1.00 0.00 N ATOM 95 CA TYR A 6 2.403 -6.371 -4.676 1.00 0.00 C ATOM 96 C TYR A 6 2.022 -5.406 -3.552 1.00 0.00 C ATOM 97 O TYR A 6 1.098 -5.652 -2.779 1.00 0.00 O ATOM 98 CB TYR A 6 1.743 -5.945 -5.990 1.00 0.00 C ATOM 99 CG TYR A 6 2.397 -6.601 -7.203 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.634 -6.144 -7.643 1.00 0.00 C ATOM 101 CD2 TYR A 6 1.700 -7.546 -7.945 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.168 -6.620 -8.831 1.00 0.00 C ATOM 103 CE2 TYR A 6 2.231 -8.022 -9.136 1.00 0.00 C ATOM 104 CZ TYR A 6 3.461 -7.548 -9.582 1.00 0.00 C ATOM 105 OH TYR A 6 3.911 -7.890 -10.816 1.00 0.00 O ATOM 0 H TYR A 6 1.195 -7.994 -4.057 1.00 0.00 H new ATOM 0 HA TYR A 6 3.485 -6.304 -4.786 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.685 -6.206 -5.964 1.00 0.00 H new ATOM 0 HB3 TYR A 6 1.802 -4.861 -6.089 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.180 -5.418 -7.059 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.745 -7.910 -7.595 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.131 -6.269 -9.171 1.00 0.00 H new ATOM 0 HE2 TYR A 6 1.692 -8.757 -9.714 1.00 0.00 H new ATOM 0 HH TYR A 6 3.307 -8.551 -11.213 1.00 0.00 H new ATOM 115 N THR A 7 2.827 -4.354 -3.465 1.00 0.00 N ATOM 116 CA THR A 7 2.639 -3.236 -2.515 1.00 0.00 C ATOM 117 C THR A 7 1.471 -2.339 -2.961 1.00 0.00 C ATOM 118 O THR A 7 1.088 -2.336 -4.130 1.00 0.00 O ATOM 119 CB THR A 7 3.928 -2.406 -2.380 1.00 0.00 C ATOM 120 OG1 THR A 7 4.304 -1.865 -3.649 1.00 0.00 O ATOM 121 CG2 THR A 7 5.080 -3.225 -1.788 1.00 0.00 C ATOM 0 H THR A 7 3.648 -4.241 -4.059 1.00 0.00 H new ATOM 0 HA THR A 7 2.401 -3.659 -1.539 1.00 0.00 H new ATOM 0 HB THR A 7 3.720 -1.590 -1.689 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.124 -1.338 -3.550 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.969 -2.599 -1.711 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.801 -3.582 -0.797 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.291 -4.077 -2.435 1.00 0.00 H new ATOM 129 N CYS A 8 0.973 -1.520 -2.035 1.00 0.00 N ATOM 130 CA CYS A 8 -0.129 -0.616 -2.309 1.00 0.00 C ATOM 131 C CYS A 8 0.440 0.794 -2.491 1.00 0.00 C ATOM 132 O CYS A 8 -0.236 1.676 -3.016 1.00 0.00 O ATOM 133 CB CYS A 8 -1.190 -0.666 -1.207 1.00 0.00 C ATOM 134 SG CYS A 8 -2.859 -0.779 -1.952 1.00 0.00 S ATOM 0 H CYS A 8 1.325 -1.469 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.636 -0.923 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.013 -1.524 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.121 0.225 -0.583 1.00 0.00 H new ATOM 139 N SER A 9 1.759 0.953 -2.315 1.00 0.00 N ATOM 140 CA SER A 9 2.536 2.214 -2.198 1.00 0.00 C ATOM 141 C SER A 9 2.248 2.980 -0.897 1.00 0.00 C ATOM 142 O SER A 9 3.105 3.007 -0.017 1.00 0.00 O ATOM 143 CB SER A 9 2.487 3.156 -3.422 1.00 0.00 C ATOM 144 OG SER A 9 1.303 3.962 -3.493 1.00 0.00 O ATOM 0 H SER A 9 2.370 0.139 -2.244 1.00 0.00 H new ATOM 0 HA SER A 9 3.565 1.855 -2.164 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.358 3.810 -3.398 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.562 2.558 -4.330 1.00 0.00 H new ATOM 0 HG SER A 9 0.515 3.400 -3.338 1.00 0.00 H new ATOM 150 N PHE A 10 0.968 3.262 -0.671 1.00 0.00 N ATOM 151 CA PHE A 10 0.466 3.970 0.520 1.00 0.00 C ATOM 152 C PHE A 10 0.656 3.210 1.845 1.00 0.00 C ATOM 153 O PHE A 10 1.075 3.830 2.821 1.00 0.00 O ATOM 154 CB PHE A 10 -1.018 4.200 0.317 1.00 0.00 C ATOM 155 CG PHE A 10 -1.539 5.633 0.384 1.00 0.00 C ATOM 156 CD1 PHE A 10 -1.893 6.192 1.607 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.900 6.264 -0.800 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.608 7.383 1.644 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.617 7.453 -0.762 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.968 8.015 0.459 1.00 0.00 C ATOM 0 H PHE A 10 0.227 3.002 -1.322 1.00 0.00 H new ATOM 0 HA PHE A 10 1.043 4.890 0.611 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.288 3.792 -0.657 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.552 3.616 1.067 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.613 5.701 2.527 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.623 5.830 -1.750 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.884 7.818 2.593 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.902 7.941 -1.682 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.520 8.943 0.488 1.00 0.00 H new ATOM 170 N CYS A 11 0.355 1.903 1.889 1.00 0.00 N ATOM 171 CA CYS A 11 0.642 1.141 3.091 1.00 0.00 C ATOM 172 C CYS A 11 1.821 0.210 2.799 1.00 0.00 C ATOM 173 O CYS A 11 2.221 -0.578 3.655 1.00 0.00 O ATOM 174 CB CYS A 11 -0.586 0.369 3.579 1.00 0.00 C ATOM 175 SG CYS A 11 -1.140 -0.807 2.291 1.00 0.00 S ATOM 0 H CYS A 11 -0.073 1.375 1.128 1.00 0.00 H new ATOM 0 HA CYS A 11 0.908 1.821 3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.346 -0.170 4.496 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.391 1.064 3.819 1.00 0.00 H new ATOM 180 N LYS A 12 2.482 0.365 1.645 1.00 0.00 N ATOM 181 CA LYS A 12 3.516 -0.555 1.105 1.00 0.00 C ATOM 182 C LYS A 12 3.335 -2.068 1.400 1.00 0.00 C ATOM 183 O LYS A 12 4.248 -2.872 1.211 1.00 0.00 O ATOM 184 CB LYS A 12 4.907 -0.030 1.515 1.00 0.00 C ATOM 185 CG LYS A 12 5.301 -0.297 2.974 1.00 0.00 C ATOM 186 CD LYS A 12 6.524 0.518 3.400 1.00 0.00 C ATOM 187 CE LYS A 12 7.407 -0.278 4.365 1.00 0.00 C ATOM 188 NZ LYS A 12 8.319 -1.161 3.619 1.00 0.00 N ATOM 0 H LYS A 12 2.312 1.162 1.031 1.00 0.00 H new ATOM 0 HA LYS A 12 3.398 -0.535 0.022 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.655 -0.483 0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.939 1.045 1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.461 -0.056 3.625 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.511 -1.359 3.104 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.103 0.799 2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.200 1.443 3.877 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.983 0.406 4.989 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.783 -0.871 5.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.911 -1.694 4.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.764 -1.825 3.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.927 -0.588 2.999 1.00 0.00 H new ATOM 202 N ARG A 13 2.093 -2.459 1.686 1.00 0.00 N ATOM 203 CA ARG A 13 1.740 -3.823 2.109 1.00 0.00 C ATOM 204 C ARG A 13 1.634 -4.730 0.885 1.00 0.00 C ATOM 205 O ARG A 13 1.083 -4.359 -0.151 1.00 0.00 O ATOM 206 CB ARG A 13 0.395 -3.798 2.834 1.00 0.00 C ATOM 207 CG ARG A 13 0.234 -4.917 3.863 1.00 0.00 C ATOM 208 CD ARG A 13 -1.257 -5.154 4.123 1.00 0.00 C ATOM 209 NE ARG A 13 -1.554 -5.703 5.460 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.154 -6.853 6.009 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.404 -7.743 5.373 1.00 0.00 N ATOM 212 NH2 ARG A 13 -1.553 -7.148 7.237 1.00 0.00 N ATOM 0 H ARG A 13 1.290 -1.832 1.631 1.00 0.00 H new ATOM 0 HA ARG A 13 2.512 -4.203 2.778 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.279 -2.836 3.334 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.406 -3.874 2.099 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.701 -5.832 3.499 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.739 -4.649 4.791 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.791 -4.211 4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.643 -5.838 3.367 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.150 -5.121 6.049 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.103 -7.565 4.415 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.128 -8.606 5.842 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.155 -6.502 7.747 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.258 -8.022 7.673 1.00 0.00 H new ATOM 226 N GLU A 14 2.267 -5.880 1.046 1.00 0.00 N ATOM 227 CA GLU A 14 2.304 -6.955 0.043 1.00 0.00 C ATOM 228 C GLU A 14 1.008 -7.778 0.040 1.00 0.00 C ATOM 229 O GLU A 14 0.667 -8.442 1.019 1.00 0.00 O ATOM 230 CB GLU A 14 3.529 -7.831 0.317 1.00 0.00 C ATOM 231 CG GLU A 14 4.823 -7.092 -0.038 1.00 0.00 C ATOM 232 CD GLU A 14 6.035 -7.777 0.594 1.00 0.00 C ATOM 233 OE1 GLU A 14 6.575 -8.702 -0.048 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.385 -7.364 1.722 1.00 0.00 O ATOM 0 H GLU A 14 2.785 -6.107 1.895 1.00 0.00 H new ATOM 0 HA GLU A 14 2.384 -6.518 -0.952 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.547 -8.119 1.368 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.460 -8.751 -0.264 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.942 -7.060 -1.121 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.763 -6.060 0.307 1.00 0.00 H new ATOM 241 N PHE A 15 0.265 -7.616 -1.048 1.00 0.00 N ATOM 242 CA PHE A 15 -0.983 -8.360 -1.299 1.00 0.00 C ATOM 243 C PHE A 15 -0.803 -9.372 -2.435 1.00 0.00 C ATOM 244 O PHE A 15 -0.405 -9.020 -3.548 1.00 0.00 O ATOM 245 CB PHE A 15 -2.119 -7.415 -1.708 1.00 0.00 C ATOM 246 CG PHE A 15 -2.443 -6.357 -0.657 1.00 0.00 C ATOM 247 CD1 PHE A 15 -3.353 -6.652 0.349 1.00 0.00 C ATOM 248 CD2 PHE A 15 -1.824 -5.114 -0.706 1.00 0.00 C ATOM 249 CE1 PHE A 15 -3.632 -5.705 1.325 1.00 0.00 C ATOM 250 CE2 PHE A 15 -2.107 -4.168 0.268 1.00 0.00 C ATOM 251 CZ PHE A 15 -2.999 -4.469 1.286 1.00 0.00 C ATOM 0 H PHE A 15 0.506 -6.962 -1.792 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.231 -8.871 -0.369 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.849 -6.918 -2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.015 -8.003 -1.908 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.842 -7.615 0.372 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.126 -4.886 -1.498 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.338 -5.928 2.111 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.633 -3.198 0.234 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.203 -3.738 2.054 1.00 0.00 H new ATOM 261 N ARG A 16 -1.297 -10.578 -2.166 1.00 0.00 N ATOM 262 CA ARG A 16 -1.360 -11.675 -3.156 1.00 0.00 C ATOM 263 C ARG A 16 -2.642 -11.553 -4.014 1.00 0.00 C ATOM 264 O ARG A 16 -3.440 -12.477 -4.171 1.00 0.00 O ATOM 265 CB ARG A 16 -1.311 -13.006 -2.397 1.00 0.00 C ATOM 266 CG ARG A 16 -0.574 -14.076 -3.208 1.00 0.00 C ATOM 267 CD ARG A 16 -0.998 -15.507 -2.847 1.00 0.00 C ATOM 268 NE ARG A 16 -0.852 -15.849 -1.417 1.00 0.00 N ATOM 269 CZ ARG A 16 0.272 -16.053 -0.724 1.00 0.00 C ATOM 270 NH1 ARG A 16 1.481 -15.948 -1.260 1.00 0.00 N ATOM 271 NH2 ARG A 16 0.194 -16.385 0.556 1.00 0.00 N ATOM 0 H ARG A 16 -1.670 -10.834 -1.252 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.514 -11.621 -3.841 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.812 -12.864 -1.439 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.325 -13.343 -2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.755 -13.907 -4.270 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.499 -13.970 -3.047 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.040 -15.647 -3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.406 -16.207 -3.437 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.721 -15.941 -0.891 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.583 -15.701 -2.244 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.309 -16.114 -0.688 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.718 -16.483 1.003 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.046 -16.543 1.095 1.00 0.00 H new ATOM 285 N SER A 17 -2.903 -10.319 -4.438 1.00 0.00 N ATOM 286 CA SER A 17 -4.139 -9.914 -5.142 1.00 0.00 C ATOM 287 C SER A 17 -3.909 -8.772 -6.133 1.00 0.00 C ATOM 288 O SER A 17 -2.894 -8.084 -6.077 1.00 0.00 O ATOM 289 CB SER A 17 -5.205 -9.491 -4.129 1.00 0.00 C ATOM 290 OG SER A 17 -5.845 -10.656 -3.608 1.00 0.00 O ATOM 0 H SER A 17 -2.251 -9.546 -4.303 1.00 0.00 H new ATOM 0 HA SER A 17 -4.474 -10.782 -5.710 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.749 -8.919 -3.321 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.939 -8.840 -4.605 1.00 0.00 H new ATOM 0 HG SER A 17 -5.279 -11.440 -3.769 1.00 0.00 H new ATOM 296 N ALA A 18 -4.856 -8.643 -7.060 1.00 0.00 N ATOM 297 CA ALA A 18 -4.858 -7.575 -8.080 1.00 0.00 C ATOM 298 C ALA A 18 -6.067 -6.638 -7.915 1.00 0.00 C ATOM 299 O ALA A 18 -5.916 -5.543 -7.376 1.00 0.00 O ATOM 300 CB ALA A 18 -4.778 -8.191 -9.483 1.00 0.00 C ATOM 0 H ALA A 18 -5.652 -9.276 -7.132 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.974 -6.953 -7.939 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.780 -7.397 -10.230 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.860 -8.772 -9.574 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.637 -8.842 -9.644 1.00 0.00 H new ATOM 306 N GLN A 19 -7.271 -7.153 -8.184 1.00 0.00 N ATOM 307 CA GLN A 19 -8.545 -6.425 -7.972 1.00 0.00 C ATOM 308 C GLN A 19 -8.702 -5.870 -6.543 1.00 0.00 C ATOM 309 O GLN A 19 -8.769 -4.656 -6.351 1.00 0.00 O ATOM 310 CB GLN A 19 -9.763 -7.286 -8.365 1.00 0.00 C ATOM 311 CG GLN A 19 -9.897 -8.657 -7.675 1.00 0.00 C ATOM 312 CD GLN A 19 -8.834 -9.670 -8.120 1.00 0.00 C ATOM 313 OE1 GLN A 19 -8.404 -9.720 -9.262 1.00 0.00 O ATOM 314 NE2 GLN A 19 -8.259 -10.401 -7.190 1.00 0.00 N ATOM 0 H GLN A 19 -7.399 -8.093 -8.558 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.505 -5.561 -8.636 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.666 -6.712 -8.158 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.730 -7.450 -9.442 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.829 -8.520 -6.596 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.886 -9.065 -7.883 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -8.605 -10.371 -6.231 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.467 -10.998 -7.428 1.00 0.00 H new ATOM 323 N ALA A 20 -8.456 -6.756 -5.577 1.00 0.00 N ATOM 324 CA ALA A 20 -8.473 -6.435 -4.140 1.00 0.00 C ATOM 325 C ALA A 20 -7.409 -5.407 -3.726 1.00 0.00 C ATOM 326 O ALA A 20 -7.700 -4.585 -2.874 1.00 0.00 O ATOM 327 CB ALA A 20 -8.337 -7.714 -3.311 1.00 0.00 C ATOM 0 H ALA A 20 -8.235 -7.733 -5.769 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.437 -5.967 -3.940 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.351 -7.463 -2.250 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.167 -8.384 -3.536 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -7.396 -8.207 -3.555 1.00 0.00 H new ATOM 333 N LEU A 21 -6.301 -5.335 -4.466 1.00 0.00 N ATOM 334 CA LEU A 21 -5.182 -4.409 -4.193 1.00 0.00 C ATOM 335 C LEU A 21 -5.474 -3.006 -4.759 1.00 0.00 C ATOM 336 O LEU A 21 -5.434 -2.030 -4.013 1.00 0.00 O ATOM 337 CB LEU A 21 -3.914 -5.005 -4.813 1.00 0.00 C ATOM 338 CG LEU A 21 -2.587 -4.483 -4.249 1.00 0.00 C ATOM 339 CD1 LEU A 21 -1.497 -5.440 -4.715 1.00 0.00 C ATOM 340 CD2 LEU A 21 -2.218 -3.080 -4.736 1.00 0.00 C ATOM 0 H LEU A 21 -6.146 -5.923 -5.285 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.048 -4.291 -3.118 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.942 -6.087 -4.682 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.932 -4.813 -5.886 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.687 -4.426 -3.165 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.532 -5.105 -4.335 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.707 -6.441 -4.340 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.471 -5.459 -5.805 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.268 -2.780 -4.294 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.128 -3.084 -5.822 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.995 -2.376 -4.439 1.00 0.00 H new ATOM 352 N GLY A 22 -5.838 -2.942 -6.052 1.00 0.00 N ATOM 353 CA GLY A 22 -6.214 -1.681 -6.732 1.00 0.00 C ATOM 354 C GLY A 22 -7.369 -0.958 -6.019 1.00 0.00 C ATOM 355 O GLY A 22 -7.252 0.212 -5.653 1.00 0.00 O ATOM 0 H GLY A 22 -5.881 -3.761 -6.659 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.347 -1.022 -6.776 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.503 -1.897 -7.761 1.00 0.00 H new ATOM 359 N GLY A 23 -8.407 -1.743 -5.695 1.00 0.00 N ATOM 360 CA GLY A 23 -9.537 -1.275 -4.867 1.00 0.00 C ATOM 361 C GLY A 23 -9.105 -0.842 -3.455 1.00 0.00 C ATOM 362 O GLY A 23 -9.529 0.205 -2.970 1.00 0.00 O ATOM 0 H GLY A 23 -8.490 -2.714 -5.995 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.024 -0.437 -5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.277 -2.072 -4.787 1.00 0.00 H new ATOM 366 N HIS A 24 -8.144 -1.572 -2.884 1.00 0.00 N ATOM 367 CA HIS A 24 -7.714 -1.360 -1.513 1.00 0.00 C ATOM 368 C HIS A 24 -6.914 -0.060 -1.420 1.00 0.00 C ATOM 369 O HIS A 24 -6.934 0.616 -0.394 1.00 0.00 O ATOM 370 CB HIS A 24 -6.942 -2.572 -0.992 1.00 0.00 C ATOM 371 CG HIS A 24 -6.157 -2.304 0.271 1.00 0.00 C ATOM 372 ND1 HIS A 24 -6.301 -3.066 1.418 1.00 0.00 N ATOM 373 CD2 HIS A 24 -5.222 -1.355 0.553 1.00 0.00 C ATOM 374 CE1 HIS A 24 -5.484 -2.585 2.344 1.00 0.00 C ATOM 375 NE2 HIS A 24 -4.816 -1.525 1.805 1.00 0.00 N ATOM 0 H HIS A 24 -7.647 -2.323 -3.363 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.586 -1.254 -0.867 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.644 -3.385 -0.806 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.257 -2.914 -1.768 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.929 -3.862 1.531 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -4.870 -0.593 -0.127 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -5.368 -2.965 3.348 1.00 0.00 H new ATOM 383 N MET A 25 -6.153 0.224 -2.482 1.00 0.00 N ATOM 384 CA MET A 25 -5.429 1.490 -2.720 1.00 0.00 C ATOM 385 C MET A 25 -6.382 2.693 -2.807 1.00 0.00 C ATOM 386 O MET A 25 -6.121 3.739 -2.221 1.00 0.00 O ATOM 387 CB MET A 25 -4.654 1.349 -4.035 1.00 0.00 C ATOM 388 CG MET A 25 -3.265 1.990 -4.007 1.00 0.00 C ATOM 389 SD MET A 25 -3.218 3.816 -3.963 1.00 0.00 S ATOM 390 CE MET A 25 -2.064 4.069 -5.295 1.00 0.00 C ATOM 0 H MET A 25 -6.015 -0.448 -3.236 1.00 0.00 H new ATOM 0 HA MET A 25 -4.757 1.675 -1.882 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.550 0.290 -4.273 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.236 1.801 -4.839 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.731 1.613 -3.135 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.715 1.655 -4.886 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.896 5.137 -5.433 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.119 3.581 -5.055 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.469 3.644 -6.213 1.00 0.00 H new ATOM 400 N ASN A 26 -7.496 2.504 -3.514 1.00 0.00 N ATOM 401 CA ASN A 26 -8.563 3.518 -3.635 1.00 0.00 C ATOM 402 C ASN A 26 -9.267 3.804 -2.293 1.00 0.00 C ATOM 403 O ASN A 26 -9.627 4.946 -2.025 1.00 0.00 O ATOM 404 CB ASN A 26 -9.574 3.065 -4.694 1.00 0.00 C ATOM 405 CG ASN A 26 -10.433 4.227 -5.202 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.458 4.590 -4.647 1.00 0.00 O ATOM 407 ND2 ASN A 26 -10.043 4.802 -6.319 1.00 0.00 N ATOM 0 H ASN A 26 -7.692 1.643 -4.024 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.100 4.456 -3.942 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.043 2.613 -5.532 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.219 2.294 -4.273 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.598 5.555 -6.726 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.186 4.495 -6.778 1.00 0.00 H new ATOM 414 N VAL A 27 -9.439 2.765 -1.469 1.00 0.00 N ATOM 415 CA VAL A 27 -10.013 2.904 -0.112 1.00 0.00 C ATOM 416 C VAL A 27 -9.136 3.702 0.885 1.00 0.00 C ATOM 417 O VAL A 27 -9.556 3.931 2.021 1.00 0.00 O ATOM 418 CB VAL A 27 -10.508 1.536 0.413 1.00 0.00 C ATOM 419 CG1 VAL A 27 -9.491 0.705 1.207 1.00 0.00 C ATOM 420 CG2 VAL A 27 -11.806 1.706 1.204 1.00 0.00 C ATOM 0 H VAL A 27 -9.189 1.807 -1.715 1.00 0.00 H new ATOM 0 HA VAL A 27 -10.890 3.545 -0.203 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.682 0.947 -0.488 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.953 -0.231 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.627 0.490 0.578 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.170 1.265 2.085 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -12.141 0.734 1.567 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.631 2.369 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -12.572 2.136 0.559 1.00 0.00 H new ATOM 430 N HIS A 28 -7.873 3.964 0.526 1.00 0.00 N ATOM 431 CA HIS A 28 -6.983 4.765 1.347 1.00 0.00 C ATOM 432 C HIS A 28 -7.600 6.145 1.576 1.00 0.00 C ATOM 433 O HIS A 28 -8.445 6.589 0.800 1.00 0.00 O ATOM 434 CB HIS A 28 -5.586 4.836 0.724 1.00 0.00 C ATOM 435 CG HIS A 28 -4.804 3.547 0.820 1.00 0.00 C ATOM 436 ND1 HIS A 28 -4.927 2.675 1.888 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.891 2.994 -0.028 1.00 0.00 C ATOM 438 CE1 HIS A 28 -4.118 1.647 1.681 1.00 0.00 C ATOM 439 NE2 HIS A 28 -3.476 1.845 0.494 1.00 0.00 N ATOM 0 H HIS A 28 -7.450 3.625 -0.338 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.859 4.294 2.322 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.681 5.114 -0.326 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -5.021 5.629 1.214 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.561 3.418 -0.965 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.989 0.799 2.338 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.791 1.215 0.076 1.00 0.00 H new ATOM 447 N ARG A 29 -7.347 6.711 2.760 1.00 0.00 N ATOM 448 CA ARG A 29 -7.788 8.075 3.145 1.00 0.00 C ATOM 449 C ARG A 29 -7.212 8.518 4.497 1.00 0.00 C ATOM 450 O ARG A 29 -7.710 8.144 5.561 1.00 0.00 O ATOM 451 CB ARG A 29 -9.316 8.215 3.235 1.00 0.00 C ATOM 452 CG ARG A 29 -9.865 9.185 2.188 1.00 0.00 C ATOM 453 CD ARG A 29 -11.332 9.499 2.489 1.00 0.00 C ATOM 454 NE ARG A 29 -11.998 10.093 1.315 1.00 0.00 N ATOM 455 CZ ARG A 29 -11.956 11.360 0.890 1.00 0.00 C ATOM 456 NH1 ARG A 29 -11.219 12.297 1.470 1.00 0.00 N ATOM 457 NH2 ARG A 29 -12.647 11.695 -0.188 1.00 0.00 N ATOM 0 H ARG A 29 -6.823 6.236 3.495 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.409 8.710 2.344 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.778 7.237 3.101 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.590 8.563 4.231 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.280 10.104 2.189 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.774 8.750 1.193 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.850 8.586 2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.395 10.186 3.333 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.564 9.455 0.755 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.647 12.066 2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.224 13.249 1.104 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.199 10.992 -0.679 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.628 12.657 -0.528 1.00 0.00 H new ATOM 471 N ARG A 30 -6.081 9.211 4.421 1.00 0.00 N ATOM 472 CA ARG A 30 -5.438 9.821 5.601 1.00 0.00 C ATOM 473 C ARG A 30 -5.025 11.279 5.367 1.00 0.00 C ATOM 474 O ARG A 30 -4.729 11.694 4.248 1.00 0.00 O ATOM 475 CB ARG A 30 -4.228 9.012 6.093 1.00 0.00 C ATOM 476 CG ARG A 30 -4.587 8.090 7.266 1.00 0.00 C ATOM 477 CD ARG A 30 -5.192 6.751 6.827 1.00 0.00 C ATOM 478 NE ARG A 30 -6.354 6.400 7.668 1.00 0.00 N ATOM 479 CZ ARG A 30 -6.356 5.909 8.912 1.00 0.00 C ATOM 480 NH1 ARG A 30 -5.244 5.711 9.608 1.00 0.00 N ATOM 481 NH2 ARG A 30 -7.508 5.634 9.506 1.00 0.00 N ATOM 0 H ARG A 30 -5.578 9.371 3.548 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.202 9.807 6.378 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.834 8.415 5.271 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.436 9.695 6.399 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.690 7.899 7.856 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.294 8.603 7.918 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.498 6.810 5.782 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.438 5.967 6.895 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.271 6.551 7.247 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.338 5.936 9.197 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.295 5.334 10.554 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.387 5.797 9.015 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.516 5.259 10.455 1.00 0.00 H new ATOM 495 N ASP A 31 -5.161 12.043 6.445 1.00 0.00 N ATOM 496 CA ASP A 31 -4.627 13.414 6.560 1.00 0.00 C ATOM 497 C ASP A 31 -3.224 13.379 7.186 1.00 0.00 C ATOM 498 O ASP A 31 -2.771 12.317 7.614 1.00 0.00 O ATOM 499 CB ASP A 31 -5.580 14.268 7.403 1.00 0.00 C ATOM 500 CG ASP A 31 -6.527 15.075 6.513 1.00 0.00 C ATOM 501 OD1 ASP A 31 -7.603 14.535 6.179 1.00 0.00 O ATOM 502 OD2 ASP A 31 -6.151 16.229 6.215 1.00 0.00 O ATOM 0 H ASP A 31 -5.652 11.731 7.283 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.547 13.859 5.568 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.158 13.626 8.067 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.005 14.944 8.035 1.00 0.00 H new ATOM 507 N ARG A 32 -2.572 14.544 7.240 1.00 0.00 N ATOM 508 CA ARG A 32 -1.194 14.728 7.755 1.00 0.00 C ATOM 509 C ARG A 32 -0.219 13.671 7.179 1.00 0.00 C ATOM 510 O ARG A 32 -0.466 13.175 6.084 1.00 0.00 O ATOM 511 CB ARG A 32 -1.150 14.901 9.296 1.00 0.00 C ATOM 512 CG ARG A 32 -1.369 13.657 10.174 1.00 0.00 C ATOM 513 CD ARG A 32 -2.835 13.352 10.495 1.00 0.00 C ATOM 514 NE ARG A 32 -3.298 14.145 11.643 1.00 0.00 N ATOM 515 CZ ARG A 32 -4.564 14.302 12.033 1.00 0.00 C ATOM 516 NH1 ARG A 32 -5.592 13.931 11.281 1.00 0.00 N ATOM 517 NH2 ARG A 32 -4.821 14.948 13.159 1.00 0.00 N ATOM 0 H ARG A 32 -2.993 15.416 6.919 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.821 15.681 7.379 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.180 15.325 9.556 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.904 15.639 9.570 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.934 12.793 9.672 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.826 13.789 11.110 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.454 13.569 9.625 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.950 12.290 10.712 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.583 14.620 12.194 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.429 13.508 10.367 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.545 14.069 11.617 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.055 15.320 13.720 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.786 15.074 13.466 1.00 0.00 H new ATOM 531 N ALA A 33 0.869 13.368 7.897 1.00 0.00 N ATOM 532 CA ALA A 33 1.885 12.342 7.568 1.00 0.00 C ATOM 533 C ALA A 33 2.580 12.512 6.205 1.00 0.00 C ATOM 534 O ALA A 33 1.967 12.729 5.163 1.00 0.00 O ATOM 535 CB ALA A 33 1.301 10.927 7.698 1.00 0.00 C ATOM 0 H ALA A 33 1.082 13.852 8.769 1.00 0.00 H new ATOM 0 HA ALA A 33 2.671 12.493 8.308 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.068 10.193 7.451 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.961 10.766 8.721 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.459 10.817 7.014 1.00 0.00 H new ATOM 541 N ARG A 34 3.898 12.358 6.240 1.00 0.00 N ATOM 542 CA ARG A 34 4.754 12.509 5.049 1.00 0.00 C ATOM 543 C ARG A 34 5.916 11.516 5.063 1.00 0.00 C ATOM 544 O ARG A 34 6.970 11.761 5.647 1.00 0.00 O ATOM 545 CB ARG A 34 5.219 13.965 4.906 1.00 0.00 C ATOM 546 CG ARG A 34 4.332 14.700 3.897 1.00 0.00 C ATOM 547 CD ARG A 34 4.981 14.751 2.511 1.00 0.00 C ATOM 548 NE ARG A 34 5.900 15.903 2.481 1.00 0.00 N ATOM 549 CZ ARG A 34 6.729 16.255 1.498 1.00 0.00 C ATOM 550 NH1 ARG A 34 7.025 15.453 0.485 1.00 0.00 N ATOM 551 NH2 ARG A 34 7.405 17.390 1.602 1.00 0.00 N ATOM 0 H ARG A 34 4.412 12.125 7.090 1.00 0.00 H new ATOM 0 HA ARG A 34 4.164 12.269 4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 34 5.176 14.466 5.873 1.00 0.00 H new ATOM 0 HB3 ARG A 34 6.258 13.993 4.578 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.366 14.200 3.829 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.143 15.714 4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.522 13.826 2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.220 14.850 1.737 1.00 0.00 H new ATOM 0 HE ARG A 34 5.902 16.500 3.308 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.612 14.522 0.435 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.665 15.767 -0.244 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.287 17.980 2.426 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.043 17.673 0.859 1.00 0.00 H new ATOM 565 N LEU A 35 5.615 10.366 4.459 1.00 0.00 N ATOM 566 CA LEU A 35 6.496 9.179 4.363 1.00 0.00 C ATOM 567 C LEU A 35 6.790 8.544 5.736 1.00 0.00 C ATOM 568 O LEU A 35 6.836 9.210 6.769 1.00 0.00 O ATOM 569 CB LEU A 35 7.817 9.482 3.627 1.00 0.00 C ATOM 570 CG LEU A 35 7.693 9.752 2.118 1.00 0.00 C ATOM 571 CD1 LEU A 35 7.142 11.144 1.788 1.00 0.00 C ATOM 572 CD2 LEU A 35 9.061 9.568 1.460 1.00 0.00 C ATOM 0 H LEU A 35 4.715 10.220 4.001 1.00 0.00 H new ATOM 0 HA LEU A 35 5.936 8.455 3.771 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.282 10.349 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.494 8.640 3.772 1.00 0.00 H new ATOM 0 HG LEU A 35 6.972 9.035 1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 35 7.082 11.264 0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.148 11.254 2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.804 11.905 2.202 1.00 0.00 H new ATOM 0 HD21 LEU A 35 8.979 9.758 0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 35 9.773 10.267 1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.408 8.547 1.621 1.00 0.00 H new ATOM 584 N ARG A 36 6.866 7.217 5.740 1.00 0.00 N ATOM 585 CA ARG A 36 7.179 6.457 6.964 1.00 0.00 C ATOM 586 C ARG A 36 8.683 6.270 7.201 1.00 0.00 C ATOM 587 O ARG A 36 9.370 5.591 6.441 1.00 0.00 O ATOM 588 CB ARG A 36 6.442 5.117 6.999 1.00 0.00 C ATOM 589 CG ARG A 36 5.324 5.209 8.037 1.00 0.00 C ATOM 590 CD ARG A 36 4.806 3.821 8.422 1.00 0.00 C ATOM 591 NE ARG A 36 4.253 3.857 9.789 1.00 0.00 N ATOM 592 CZ ARG A 36 4.942 3.981 10.931 1.00 0.00 C ATOM 593 NH1 ARG A 36 6.269 4.026 10.964 1.00 0.00 N ATOM 594 NH2 ARG A 36 4.301 4.015 12.089 1.00 0.00 N ATOM 0 H ARG A 36 6.717 6.638 4.914 1.00 0.00 H new ATOM 0 HA ARG A 36 6.816 7.068 7.791 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.030 4.885 6.017 1.00 0.00 H new ATOM 0 HB3 ARG A 36 7.131 4.312 7.254 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.692 5.722 8.926 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.505 5.808 7.640 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.039 3.501 7.717 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.615 3.092 8.366 1.00 0.00 H new ATOM 0 HE ARG A 36 3.239 3.779 9.874 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.803 3.965 10.097 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.754 4.121 11.856 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.284 3.947 12.111 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.825 4.109 12.959 1.00 0.00 H new ATOM 608 N LEU A 37 9.170 7.038 8.173 1.00 0.00 N ATOM 609 CA LEU A 37 10.589 7.022 8.606 1.00 0.00 C ATOM 610 C LEU A 37 10.809 7.398 10.087 1.00 0.00 C ATOM 611 O LEU A 37 9.891 8.068 10.653 1.00 0.00 O ATOM 612 CB LEU A 37 11.471 7.896 7.692 1.00 0.00 C ATOM 613 CG LEU A 37 11.366 9.423 7.841 1.00 0.00 C ATOM 614 CD1 LEU A 37 12.522 10.067 7.075 1.00 0.00 C ATOM 615 CD2 LEU A 37 10.045 9.992 7.312 1.00 0.00 C ATOM 0 H LEU A 37 8.595 7.700 8.695 1.00 0.00 H new ATOM 0 HA LEU A 37 10.896 5.980 8.511 1.00 0.00 H new ATOM 0 HB2 LEU A 37 12.510 7.614 7.860 1.00 0.00 H new ATOM 0 HB3 LEU A 37 11.235 7.643 6.658 1.00 0.00 H new ATOM 0 HG LEU A 37 11.409 9.649 8.906 1.00 0.00 H new ATOM 0 HD11 LEU A 37 12.462 11.151 7.170 1.00 0.00 H new ATOM 0 HD12 LEU A 37 13.470 9.718 7.485 1.00 0.00 H new ATOM 0 HD13 LEU A 37 12.459 9.791 6.022 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.035 11.074 7.447 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.946 9.757 6.252 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.213 9.550 7.860 1.00 0.00 H new HETATM 627 N NH2 A 38 10.580 6.551 9.124 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 -3.093 -0.572 0.633 1.00 0.35 CD