USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 39 CDCD :(H bumps) USER MOD Set 1.1: A 9 SER OG : rot -50:sc= 0.801 USER MOD Set 1.2: A 25 MET CE :methyl 176:sc= 0 (180deg=-0.0326) 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 -150:sc= -0.816 USER MOD Single : A 19 GLN : amide:sc= -0.0716 K(o=-0.072,f=-2.2!) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 28 HIS :FLIP no HD1:sc= -2.29 F(o=-4.4!,f=-2.3) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.732 -5.450 -8.604 1.00 0.00 C HETATM 2 O ACE A 0 7.176 -4.743 -7.766 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.967 -4.979 -9.294 1.00 0.00 C HETATM 0 H1 ACE A 0 9.784 -5.670 -9.089 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.789 -4.936 -10.369 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.231 -3.986 -8.930 1.00 0.00 H new ATOM 7 N TRP A 1 7.313 -6.654 -8.971 1.00 0.00 N ATOM 8 CA TRP A 1 6.121 -7.240 -8.382 1.00 0.00 C ATOM 9 C TRP A 1 6.303 -8.759 -8.362 1.00 0.00 C ATOM 10 O TRP A 1 5.998 -9.437 -9.342 1.00 0.00 O ATOM 11 CB TRP A 1 4.864 -6.799 -9.133 1.00 0.00 C ATOM 12 CG TRP A 1 3.805 -6.145 -8.243 1.00 0.00 C ATOM 13 CD1 TRP A 1 3.994 -5.400 -7.145 1.00 0.00 C ATOM 14 CD2 TRP A 1 2.373 -6.206 -8.422 1.00 0.00 C ATOM 15 NE1 TRP A 1 2.797 -4.980 -6.605 1.00 0.00 N ATOM 16 CE2 TRP A 1 1.779 -5.484 -7.407 1.00 0.00 C ATOM 17 CE3 TRP A 1 1.607 -6.850 -9.409 1.00 0.00 C ATOM 18 CZ2 TRP A 1 0.392 -5.340 -7.279 1.00 0.00 C ATOM 19 CZ3 TRP A 1 0.223 -6.695 -9.268 1.00 0.00 C ATOM 20 CH2 TRP A 1 -0.392 -5.973 -8.251 1.00 0.00 C ATOM 0 H TRP A 1 7.777 -7.237 -9.667 1.00 0.00 H new ATOM 0 HA TRP A 1 5.985 -6.891 -7.358 1.00 0.00 H new ATOM 0 HB2 TRP A 1 5.149 -6.097 -9.917 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.425 -7.666 -9.626 1.00 0.00 H new ATOM 0 HD1 TRP A 1 4.963 -5.159 -6.734 1.00 0.00 H new ATOM 0 HE1 TRP A 1 2.680 -4.405 -5.771 1.00 0.00 H new ATOM 0 HE3 TRP A 1 2.051 -7.419 -10.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -0.049 -4.771 -6.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -0.412 -7.170 -10.001 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -1.469 -5.901 -8.211 1.00 0.00 H new ATOM 31 N PRO A 2 6.820 -9.274 -7.228 1.00 0.00 N ATOM 32 CA PRO A 2 7.033 -10.717 -6.985 1.00 0.00 C ATOM 33 C PRO A 2 5.711 -11.483 -6.767 1.00 0.00 C ATOM 34 O PRO A 2 4.707 -10.855 -6.434 1.00 0.00 O ATOM 35 CB PRO A 2 7.926 -10.761 -5.738 1.00 0.00 C ATOM 36 CG PRO A 2 7.490 -9.533 -4.943 1.00 0.00 C ATOM 37 CD PRO A 2 7.243 -8.496 -6.040 1.00 0.00 C ATOM 0 HA PRO A 2 7.489 -11.208 -7.845 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.778 -11.680 -5.171 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.983 -10.715 -6.000 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.591 -9.727 -4.358 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.261 -9.208 -4.244 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.473 -7.784 -5.742 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.145 -7.921 -6.248 1.00 0.00 H new ATOM 45 N PRO A 3 5.694 -12.813 -6.968 1.00 0.00 N ATOM 46 CA PRO A 3 4.504 -13.652 -6.708 1.00 0.00 C ATOM 47 C PRO A 3 4.121 -13.771 -5.221 1.00 0.00 C ATOM 48 O PRO A 3 2.942 -13.721 -4.876 1.00 0.00 O ATOM 49 CB PRO A 3 4.836 -15.007 -7.342 1.00 0.00 C ATOM 50 CG PRO A 3 6.362 -15.075 -7.287 1.00 0.00 C ATOM 51 CD PRO A 3 6.788 -13.627 -7.539 1.00 0.00 C ATOM 0 HA PRO A 3 3.613 -13.197 -7.142 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.379 -15.829 -6.790 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.470 -15.069 -8.367 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.714 -15.435 -6.320 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.762 -15.750 -8.044 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.741 -13.404 -7.058 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.915 -13.430 -8.604 1.00 0.00 H new ATOM 59 N ARG A 4 5.118 -14.062 -4.384 1.00 0.00 N ATOM 60 CA ARG A 4 4.999 -14.146 -2.913 1.00 0.00 C ATOM 61 C ARG A 4 4.827 -12.759 -2.276 1.00 0.00 C ATOM 62 O ARG A 4 5.740 -11.933 -2.305 1.00 0.00 O ATOM 63 CB ARG A 4 6.210 -14.871 -2.301 1.00 0.00 C ATOM 64 CG ARG A 4 7.551 -14.337 -2.820 1.00 0.00 C ATOM 65 CD ARG A 4 8.729 -14.735 -1.938 1.00 0.00 C ATOM 66 NE ARG A 4 9.947 -14.284 -2.630 1.00 0.00 N ATOM 67 CZ ARG A 4 11.032 -15.018 -2.879 1.00 0.00 C ATOM 68 NH1 ARG A 4 11.225 -16.202 -2.312 1.00 0.00 N ATOM 69 NH2 ARG A 4 12.015 -14.510 -3.606 1.00 0.00 N ATOM 0 H ARG A 4 6.064 -14.253 -4.714 1.00 0.00 H new ATOM 0 HA ARG A 4 4.102 -14.726 -2.696 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.179 -14.767 -1.216 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.139 -15.936 -2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 4 7.718 -14.710 -3.831 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.503 -13.250 -2.885 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.649 -14.273 -0.954 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.749 -15.814 -1.783 1.00 0.00 H new ATOM 0 HE ARG A 4 9.963 -13.316 -2.950 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.532 -16.576 -1.664 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.066 -16.738 -2.524 1.00 0.00 H new ATOM 0 HH21 ARG A 4 11.940 -13.561 -3.973 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.847 -15.067 -3.799 1.00 0.00 H new ATOM 83 N SER A 5 3.647 -12.551 -1.691 1.00 0.00 N ATOM 84 CA SER A 5 3.213 -11.244 -1.144 1.00 0.00 C ATOM 85 C SER A 5 3.264 -10.112 -2.184 1.00 0.00 C ATOM 86 O SER A 5 3.782 -10.271 -3.288 1.00 0.00 O ATOM 87 CB SER A 5 4.024 -10.828 0.092 1.00 0.00 C ATOM 88 OG SER A 5 3.680 -11.627 1.226 1.00 0.00 O ATOM 0 H SER A 5 2.950 -13.287 -1.577 1.00 0.00 H new ATOM 0 HA SER A 5 2.174 -11.396 -0.851 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.089 -10.928 -0.118 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.840 -9.777 0.315 1.00 0.00 H new ATOM 0 HG SER A 5 4.211 -11.343 1.999 1.00 0.00 H new ATOM 94 N TYR A 6 2.494 -9.066 -1.908 1.00 0.00 N ATOM 95 CA TYR A 6 2.513 -7.847 -2.736 1.00 0.00 C ATOM 96 C TYR A 6 2.539 -6.546 -1.922 1.00 0.00 C ATOM 97 O TYR A 6 2.106 -6.496 -0.772 1.00 0.00 O ATOM 98 CB TYR A 6 1.338 -7.850 -3.720 1.00 0.00 C ATOM 99 CG TYR A 6 1.480 -8.884 -4.835 1.00 0.00 C ATOM 100 CD1 TYR A 6 2.111 -8.499 -6.006 1.00 0.00 C ATOM 101 CD2 TYR A 6 0.873 -10.131 -4.752 1.00 0.00 C ATOM 102 CE1 TYR A 6 2.101 -9.330 -7.113 1.00 0.00 C ATOM 103 CE2 TYR A 6 0.875 -10.976 -5.856 1.00 0.00 C ATOM 104 CZ TYR A 6 1.470 -10.562 -7.043 1.00 0.00 C ATOM 105 OH TYR A 6 1.292 -11.282 -8.181 1.00 0.00 O ATOM 0 H TYR A 6 1.847 -9.029 -1.120 1.00 0.00 H new ATOM 0 HA TYR A 6 3.451 -7.870 -3.290 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.416 -8.043 -3.172 1.00 0.00 H new ATOM 0 HB3 TYR A 6 1.244 -6.859 -4.164 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.614 -7.545 -6.056 1.00 0.00 H new ATOM 0 HD2 TYR A 6 0.401 -10.443 -3.832 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.583 -9.019 -8.028 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.416 -11.951 -5.792 1.00 0.00 H new ATOM 0 HH TYR A 6 0.836 -12.123 -7.968 1.00 0.00 H new ATOM 115 N THR A 7 3.210 -5.560 -2.504 1.00 0.00 N ATOM 116 CA THR A 7 3.319 -4.180 -1.983 1.00 0.00 C ATOM 117 C THR A 7 2.070 -3.347 -2.336 1.00 0.00 C ATOM 118 O THR A 7 1.528 -3.482 -3.432 1.00 0.00 O ATOM 119 CB THR A 7 4.626 -3.585 -2.539 1.00 0.00 C ATOM 120 OG1 THR A 7 5.700 -4.400 -2.065 1.00 0.00 O ATOM 121 CG2 THR A 7 4.908 -2.130 -2.154 1.00 0.00 C ATOM 0 H THR A 7 3.714 -5.691 -3.381 1.00 0.00 H new ATOM 0 HA THR A 7 3.359 -4.172 -0.894 1.00 0.00 H new ATOM 0 HB THR A 7 4.526 -3.578 -3.624 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.550 -4.049 -2.403 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.851 -1.812 -2.598 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.102 -1.494 -2.520 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.971 -2.046 -1.069 1.00 0.00 H new ATOM 129 N CYS A 8 1.770 -2.370 -1.475 1.00 0.00 N ATOM 130 CA CYS A 8 0.603 -1.514 -1.603 1.00 0.00 C ATOM 131 C CYS A 8 1.046 -0.188 -2.225 1.00 0.00 C ATOM 132 O CYS A 8 0.247 0.506 -2.853 1.00 0.00 O ATOM 133 CB CYS A 8 -0.099 -1.308 -0.260 1.00 0.00 C ATOM 134 SG CYS A 8 -1.899 -1.578 -0.448 1.00 0.00 S ATOM 0 H CYS A 8 2.344 -2.154 -0.660 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.131 -1.992 -2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.305 -1.998 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.090 -0.299 0.107 1.00 0.00 H new ATOM 139 N SER A 9 2.354 0.095 -2.234 1.00 0.00 N ATOM 140 CA SER A 9 3.028 1.363 -2.623 1.00 0.00 C ATOM 141 C SER A 9 2.902 2.441 -1.539 1.00 0.00 C ATOM 142 O SER A 9 3.890 2.695 -0.854 1.00 0.00 O ATOM 143 CB SER A 9 2.704 1.928 -4.023 1.00 0.00 C ATOM 144 OG SER A 9 1.479 2.669 -4.078 1.00 0.00 O ATOM 0 H SER A 9 3.035 -0.608 -1.947 1.00 0.00 H new ATOM 0 HA SER A 9 4.071 1.060 -2.709 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.523 2.573 -4.343 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.651 1.104 -4.734 1.00 0.00 H new ATOM 0 HG SER A 9 0.760 2.143 -3.671 1.00 0.00 H new ATOM 150 N PHE A 10 1.659 2.753 -1.171 1.00 0.00 N ATOM 151 CA PHE A 10 1.352 3.689 -0.070 1.00 0.00 C ATOM 152 C PHE A 10 1.944 3.297 1.288 1.00 0.00 C ATOM 153 O PHE A 10 2.369 4.187 2.024 1.00 0.00 O ATOM 154 CB PHE A 10 -0.147 3.817 0.145 1.00 0.00 C ATOM 155 CG PHE A 10 -0.876 4.871 -0.683 1.00 0.00 C ATOM 156 CD1 PHE A 10 -1.437 4.538 -1.910 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.190 6.082 -0.078 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.314 5.420 -2.530 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.072 6.960 -0.695 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.631 6.630 -1.923 1.00 0.00 C ATOM 0 H PHE A 10 0.830 2.368 -1.624 1.00 0.00 H new ATOM 0 HA PHE A 10 1.807 4.624 -0.398 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.603 2.849 -0.061 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.321 4.034 1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.192 3.597 -2.380 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -0.748 6.341 0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.750 5.165 -3.485 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.323 7.897 -0.221 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.313 7.314 -2.407 1.00 0.00 H new ATOM 170 N CYS A 11 1.971 2.000 1.621 1.00 0.00 N ATOM 171 CA CYS A 11 2.590 1.621 2.880 1.00 0.00 C ATOM 172 C CYS A 11 3.843 0.798 2.570 1.00 0.00 C ATOM 173 O CYS A 11 4.524 0.330 3.482 1.00 0.00 O ATOM 174 CB CYS A 11 1.617 0.859 3.782 1.00 0.00 C ATOM 175 SG CYS A 11 1.011 -0.641 2.928 1.00 0.00 S ATOM 0 H CYS A 11 1.590 1.236 1.063 1.00 0.00 H new ATOM 0 HA CYS A 11 2.871 2.517 3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.113 0.582 4.712 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.777 1.500 4.047 1.00 0.00 H new ATOM 180 N LYS A 12 4.314 0.772 1.318 1.00 0.00 N ATOM 181 CA LYS A 12 5.407 -0.121 0.844 1.00 0.00 C ATOM 182 C LYS A 12 5.535 -1.524 1.500 1.00 0.00 C ATOM 183 O LYS A 12 6.496 -2.255 1.260 1.00 0.00 O ATOM 184 CB LYS A 12 6.761 0.625 0.826 1.00 0.00 C ATOM 185 CG LYS A 12 7.354 1.033 2.186 1.00 0.00 C ATOM 186 CD LYS A 12 6.826 2.367 2.727 1.00 0.00 C ATOM 187 CE LYS A 12 7.067 2.462 4.236 1.00 0.00 C ATOM 188 NZ LYS A 12 6.503 3.696 4.805 1.00 0.00 N ATOM 0 H LYS A 12 3.948 1.377 0.583 1.00 0.00 H new ATOM 0 HA LYS A 12 5.095 -0.371 -0.170 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.488 -0.006 0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.643 1.526 0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.141 0.249 2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.438 1.095 2.093 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.322 3.195 2.220 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.760 2.457 2.516 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.622 1.598 4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.138 2.427 4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.687 3.722 5.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.946 4.521 4.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.477 3.718 4.637 1.00 0.00 H new ATOM 202 N ARG A 13 4.421 -1.997 2.059 1.00 0.00 N ATOM 203 CA ARG A 13 4.342 -3.232 2.858 1.00 0.00 C ATOM 204 C ARG A 13 3.823 -4.412 2.039 1.00 0.00 C ATOM 205 O ARG A 13 3.007 -4.266 1.128 1.00 0.00 O ATOM 206 CB ARG A 13 3.424 -2.999 4.064 1.00 0.00 C ATOM 207 CG ARG A 13 4.198 -2.976 5.387 1.00 0.00 C ATOM 208 CD ARG A 13 3.379 -2.382 6.541 1.00 0.00 C ATOM 209 NE ARG A 13 2.243 -3.226 6.969 1.00 0.00 N ATOM 210 CZ ARG A 13 0.952 -3.022 6.689 1.00 0.00 C ATOM 211 NH1 ARG A 13 0.557 -2.075 5.847 1.00 0.00 N ATOM 212 NH2 ARG A 13 0.029 -3.813 7.214 1.00 0.00 N ATOM 0 H ARG A 13 3.522 -1.523 1.970 1.00 0.00 H new ATOM 0 HA ARG A 13 5.350 -3.480 3.191 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.895 -2.054 3.938 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.669 -3.784 4.101 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.499 -3.991 5.645 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.112 -2.396 5.259 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.038 -2.218 7.394 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.000 -1.406 6.239 1.00 0.00 H new ATOM 0 HE ARG A 13 2.467 -4.045 7.534 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.247 -1.477 5.392 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.436 -1.945 5.655 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.303 -4.577 7.831 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.956 -3.658 7.001 1.00 0.00 H new ATOM 226 N GLU A 14 4.367 -5.562 2.413 1.00 0.00 N ATOM 227 CA GLU A 14 4.085 -6.868 1.795 1.00 0.00 C ATOM 228 C GLU A 14 2.894 -7.564 2.467 1.00 0.00 C ATOM 229 O GLU A 14 2.902 -7.832 3.668 1.00 0.00 O ATOM 230 CB GLU A 14 5.343 -7.740 1.895 1.00 0.00 C ATOM 231 CG GLU A 14 6.438 -7.326 0.904 1.00 0.00 C ATOM 232 CD GLU A 14 6.241 -7.987 -0.463 1.00 0.00 C ATOM 233 OE1 GLU A 14 5.487 -7.407 -1.273 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.835 -9.070 -0.646 1.00 0.00 O ATOM 0 H GLU A 14 5.039 -5.623 3.178 1.00 0.00 H new ATOM 0 HA GLU A 14 3.818 -6.715 0.749 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.738 -7.684 2.909 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.073 -8.781 1.716 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.434 -6.242 0.789 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.414 -7.600 1.304 1.00 0.00 H new ATOM 241 N PHE A 15 1.847 -7.734 1.669 1.00 0.00 N ATOM 242 CA PHE A 15 0.637 -8.487 2.044 1.00 0.00 C ATOM 243 C PHE A 15 0.573 -9.841 1.336 1.00 0.00 C ATOM 244 O PHE A 15 0.630 -9.920 0.108 1.00 0.00 O ATOM 245 CB PHE A 15 -0.621 -7.711 1.649 1.00 0.00 C ATOM 246 CG PHE A 15 -1.044 -6.645 2.651 1.00 0.00 C ATOM 247 CD1 PHE A 15 -0.346 -5.449 2.767 1.00 0.00 C ATOM 248 CD2 PHE A 15 -2.092 -6.942 3.510 1.00 0.00 C ATOM 249 CE1 PHE A 15 -0.680 -4.564 3.782 1.00 0.00 C ATOM 250 CE2 PHE A 15 -2.424 -6.060 4.525 1.00 0.00 C ATOM 251 CZ PHE A 15 -1.700 -4.886 4.671 1.00 0.00 C ATOM 0 H PHE A 15 1.805 -7.349 0.725 1.00 0.00 H new ATOM 0 HA PHE A 15 0.685 -8.634 3.123 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.452 -7.237 0.682 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.442 -8.416 1.519 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.448 -5.211 2.075 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.648 -7.860 3.387 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.150 -3.628 3.881 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.239 -6.284 5.197 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.931 -4.214 5.484 1.00 0.00 H new ATOM 261 N ARG A 16 0.167 -10.828 2.126 1.00 0.00 N ATOM 262 CA ARG A 16 -0.015 -12.224 1.677 1.00 0.00 C ATOM 263 C ARG A 16 -1.465 -12.534 1.234 1.00 0.00 C ATOM 264 O ARG A 16 -1.928 -13.675 1.272 1.00 0.00 O ATOM 265 CB ARG A 16 0.447 -13.153 2.815 1.00 0.00 C ATOM 266 CG ARG A 16 -0.430 -13.033 4.067 1.00 0.00 C ATOM 267 CD ARG A 16 -0.034 -14.025 5.163 1.00 0.00 C ATOM 268 NE ARG A 16 -1.242 -14.593 5.795 1.00 0.00 N ATOM 269 CZ ARG A 16 -2.184 -13.968 6.511 1.00 0.00 C ATOM 270 NH1 ARG A 16 -2.147 -12.670 6.783 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.207 -14.664 6.983 1.00 0.00 N ATOM 0 H ARG A 16 -0.051 -10.690 3.113 1.00 0.00 H new ATOM 0 HA ARG A 16 0.590 -12.390 0.786 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.434 -14.185 2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.479 -12.918 3.075 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.360 -12.018 4.459 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.472 -13.198 3.793 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.574 -14.824 4.739 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.577 -13.524 5.914 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.376 -15.596 5.669 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.374 -12.099 6.441 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.892 -12.243 7.334 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.271 -15.665 6.799 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.931 -14.199 7.530 1.00 0.00 H new ATOM 285 N SER A 17 -2.159 -11.504 0.754 1.00 0.00 N ATOM 286 CA SER A 17 -3.603 -11.577 0.449 1.00 0.00 C ATOM 287 C SER A 17 -4.006 -10.693 -0.736 1.00 0.00 C ATOM 288 O SER A 17 -3.537 -9.569 -0.883 1.00 0.00 O ATOM 289 CB SER A 17 -4.417 -11.202 1.695 1.00 0.00 C ATOM 290 OG SER A 17 -4.055 -9.904 2.177 1.00 0.00 O ATOM 0 H SER A 17 -1.745 -10.592 0.563 1.00 0.00 H new ATOM 0 HA SER A 17 -3.820 -12.605 0.160 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.481 -11.221 1.457 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.252 -11.943 2.477 1.00 0.00 H new ATOM 0 HG SER A 17 -4.183 -9.868 3.148 1.00 0.00 H new ATOM 296 N ALA A 18 -4.883 -11.245 -1.573 1.00 0.00 N ATOM 297 CA ALA A 18 -5.413 -10.556 -2.768 1.00 0.00 C ATOM 298 C ALA A 18 -6.385 -9.410 -2.421 1.00 0.00 C ATOM 299 O ALA A 18 -5.995 -8.242 -2.415 1.00 0.00 O ATOM 300 CB ALA A 18 -6.024 -11.586 -3.727 1.00 0.00 C ATOM 0 H ALA A 18 -5.253 -12.187 -1.448 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.582 -10.066 -3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.414 -11.076 -4.608 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.258 -12.300 -4.030 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.834 -12.115 -3.225 1.00 0.00 H new ATOM 306 N GLN A 19 -7.594 -9.771 -1.981 1.00 0.00 N ATOM 307 CA GLN A 19 -8.650 -8.815 -1.588 1.00 0.00 C ATOM 308 C GLN A 19 -8.213 -7.897 -0.432 1.00 0.00 C ATOM 309 O GLN A 19 -8.323 -6.680 -0.542 1.00 0.00 O ATOM 310 CB GLN A 19 -9.915 -9.594 -1.199 1.00 0.00 C ATOM 311 CG GLN A 19 -11.148 -8.708 -0.971 1.00 0.00 C ATOM 312 CD GLN A 19 -11.782 -8.207 -2.273 1.00 0.00 C ATOM 313 OE1 GLN A 19 -11.165 -7.591 -3.130 1.00 0.00 O ATOM 314 NE2 GLN A 19 -13.065 -8.449 -2.413 1.00 0.00 N ATOM 0 H GLN A 19 -7.877 -10.746 -1.884 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.852 -8.169 -2.442 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -10.140 -10.317 -1.983 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.715 -10.161 -0.290 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.891 -9.270 -0.406 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.864 -7.851 -0.360 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -13.569 -8.964 -1.691 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.558 -8.122 -3.244 1.00 0.00 H new ATOM 323 N ALA A 20 -7.662 -8.487 0.628 1.00 0.00 N ATOM 324 CA ALA A 20 -7.154 -7.737 1.795 1.00 0.00 C ATOM 325 C ALA A 20 -5.926 -6.836 1.535 1.00 0.00 C ATOM 326 O ALA A 20 -5.457 -6.169 2.455 1.00 0.00 O ATOM 327 CB ALA A 20 -6.935 -8.697 2.968 1.00 0.00 C ATOM 0 H ALA A 20 -7.551 -9.498 0.710 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.931 -7.015 2.047 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.560 -8.142 3.828 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.879 -9.175 3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.209 -9.459 2.684 1.00 0.00 H new ATOM 333 N LEU A 21 -5.377 -6.889 0.319 1.00 0.00 N ATOM 334 CA LEU A 21 -4.445 -5.862 -0.188 1.00 0.00 C ATOM 335 C LEU A 21 -5.162 -4.864 -1.111 1.00 0.00 C ATOM 336 O LEU A 21 -5.043 -3.665 -0.882 1.00 0.00 O ATOM 337 CB LEU A 21 -3.299 -6.522 -0.956 1.00 0.00 C ATOM 338 CG LEU A 21 -2.083 -5.625 -1.217 1.00 0.00 C ATOM 339 CD1 LEU A 21 -0.952 -6.558 -1.603 1.00 0.00 C ATOM 340 CD2 LEU A 21 -2.249 -4.645 -2.383 1.00 0.00 C ATOM 0 H LEU A 21 -5.561 -7.641 -0.345 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.050 -5.321 0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.970 -7.400 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.681 -6.875 -1.914 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.918 -5.029 -0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.052 -5.976 -1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.760 -7.254 -0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.229 -7.116 -2.498 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.340 -4.053 -2.493 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.433 -5.201 -3.302 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.092 -3.983 -2.185 1.00 0.00 H new ATOM 352 N GLY A 22 -5.875 -5.354 -2.140 1.00 0.00 N ATOM 353 CA GLY A 22 -6.624 -4.491 -3.086 1.00 0.00 C ATOM 354 C GLY A 22 -7.571 -3.519 -2.358 1.00 0.00 C ATOM 355 O GLY A 22 -7.460 -2.299 -2.481 1.00 0.00 O ATOM 0 H GLY A 22 -5.952 -6.351 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.919 -3.923 -3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.201 -5.116 -3.767 1.00 0.00 H new ATOM 359 N GLY A 23 -8.330 -4.110 -1.428 1.00 0.00 N ATOM 360 CA GLY A 23 -9.179 -3.382 -0.469 1.00 0.00 C ATOM 361 C GLY A 23 -8.363 -2.515 0.503 1.00 0.00 C ATOM 362 O GLY A 23 -8.770 -1.387 0.778 1.00 0.00 O ATOM 0 H GLY A 23 -8.375 -5.123 -1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.878 -2.749 -1.016 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.774 -4.097 0.099 1.00 0.00 H new ATOM 366 N HIS A 24 -7.188 -2.993 0.934 1.00 0.00 N ATOM 367 CA HIS A 24 -6.394 -2.251 1.898 1.00 0.00 C ATOM 368 C HIS A 24 -5.833 -0.989 1.238 1.00 0.00 C ATOM 369 O HIS A 24 -5.653 0.033 1.898 1.00 0.00 O ATOM 370 CB HIS A 24 -5.305 -3.138 2.505 1.00 0.00 C ATOM 371 CG HIS A 24 -4.218 -2.373 3.222 1.00 0.00 C ATOM 372 ND1 HIS A 24 -3.844 -2.646 4.526 1.00 0.00 N ATOM 373 CD2 HIS A 24 -3.429 -1.343 2.803 1.00 0.00 C ATOM 374 CE1 HIS A 24 -2.873 -1.812 4.867 1.00 0.00 C ATOM 375 NE2 HIS A 24 -2.618 -1.004 3.798 1.00 0.00 N ATOM 0 H HIS A 24 -6.779 -3.877 0.631 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.026 -1.935 2.728 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.767 -3.835 3.205 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -4.853 -3.734 1.712 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -4.248 -3.367 5.124 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.459 -0.881 1.827 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -2.372 -1.778 5.823 1.00 0.00 H new ATOM 383 N MET A 25 -5.482 -1.105 -0.043 1.00 0.00 N ATOM 384 CA MET A 25 -5.053 0.005 -0.914 1.00 0.00 C ATOM 385 C MET A 25 -6.165 1.049 -1.105 1.00 0.00 C ATOM 386 O MET A 25 -5.922 2.244 -0.964 1.00 0.00 O ATOM 387 CB MET A 25 -4.607 -0.595 -2.251 1.00 0.00 C ATOM 388 CG MET A 25 -3.663 0.322 -3.032 1.00 0.00 C ATOM 389 SD MET A 25 -2.624 -0.632 -4.198 1.00 0.00 S ATOM 390 CE MET A 25 -1.959 0.690 -5.186 1.00 0.00 C ATOM 0 H MET A 25 -5.487 -2.004 -0.526 1.00 0.00 H new ATOM 0 HA MET A 25 -4.224 0.538 -0.448 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.110 -1.548 -2.068 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.486 -0.806 -2.860 1.00 0.00 H new ATOM 0 HG2 MET A 25 -4.244 1.063 -3.581 1.00 0.00 H new ATOM 0 HG3 MET A 25 -3.026 0.869 -2.337 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.246 0.285 -5.903 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.768 1.187 -5.720 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.455 1.409 -4.540 1.00 0.00 H new ATOM 400 N ASN A 26 -7.393 0.571 -1.299 1.00 0.00 N ATOM 401 CA ASN A 26 -8.589 1.434 -1.379 1.00 0.00 C ATOM 402 C ASN A 26 -8.935 2.143 -0.051 1.00 0.00 C ATOM 403 O ASN A 26 -9.570 3.194 -0.063 1.00 0.00 O ATOM 404 CB ASN A 26 -9.771 0.614 -1.908 1.00 0.00 C ATOM 405 CG ASN A 26 -10.944 1.486 -2.373 1.00 0.00 C ATOM 406 OD1 ASN A 26 -10.808 2.585 -2.889 1.00 0.00 O ATOM 407 ND2 ASN A 26 -12.139 0.945 -2.308 1.00 0.00 N ATOM 0 H ASN A 26 -7.596 -0.423 -1.406 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.362 2.242 -2.075 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.434 -0.005 -2.739 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.116 -0.063 -1.126 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.945 1.442 -2.687 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -12.261 0.028 -1.879 1.00 0.00 H new ATOM 414 N VAL A 27 -8.594 1.526 1.084 1.00 0.00 N ATOM 415 CA VAL A 27 -8.738 2.179 2.405 1.00 0.00 C ATOM 416 C VAL A 27 -7.792 3.386 2.617 1.00 0.00 C ATOM 417 O VAL A 27 -7.907 4.090 3.622 1.00 0.00 O ATOM 418 CB VAL A 27 -8.729 1.139 3.551 1.00 0.00 C ATOM 419 CG1 VAL A 27 -7.372 0.854 4.207 1.00 0.00 C ATOM 420 CG2 VAL A 27 -9.765 1.521 4.610 1.00 0.00 C ATOM 0 H VAL A 27 -8.217 0.579 1.124 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.725 2.640 2.425 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.987 0.198 3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.497 0.110 4.994 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.678 0.476 3.457 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.976 1.774 4.637 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.753 0.784 5.413 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.525 2.504 5.015 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.756 1.547 4.157 1.00 0.00 H new ATOM 430 N HIS A 28 -6.769 3.517 1.764 1.00 0.00 N ATOM 431 CA HIS A 28 -5.825 4.620 1.845 1.00 0.00 C ATOM 432 C HIS A 28 -6.559 5.940 1.602 1.00 0.00 C ATOM 433 O HIS A 28 -7.117 6.157 0.528 1.00 0.00 O ATOM 434 CB HIS A 28 -4.656 4.406 0.882 1.00 0.00 C ATOM 435 CG HIS A 28 -3.761 3.247 1.251 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.016 2.411 0.472 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 -3.562 2.840 2.559 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 -2.395 1.543 1.260 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 -2.732 1.807 2.555 1.00 0.00 N flip ATOM 0 H HIS A 28 -6.579 2.862 1.005 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.393 4.662 2.845 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -5.050 4.242 -0.121 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.058 5.316 0.845 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -4.008 3.288 3.435 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.732 0.757 0.930 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.403 1.299 3.376 1.00 0.00 H new ATOM 447 N ARG A 29 -6.846 6.680 2.682 1.00 0.00 N ATOM 448 CA ARG A 29 -7.395 8.070 2.647 1.00 0.00 C ATOM 449 C ARG A 29 -7.595 8.700 4.042 1.00 0.00 C ATOM 450 O ARG A 29 -8.717 8.883 4.511 1.00 0.00 O ATOM 451 CB ARG A 29 -8.728 8.176 1.876 1.00 0.00 C ATOM 452 CG ARG A 29 -8.591 8.768 0.470 1.00 0.00 C ATOM 453 CD ARG A 29 -9.885 8.522 -0.306 1.00 0.00 C ATOM 454 NE ARG A 29 -9.756 8.976 -1.702 1.00 0.00 N ATOM 455 CZ ARG A 29 -10.665 8.812 -2.667 1.00 0.00 C ATOM 456 NH1 ARG A 29 -11.676 7.962 -2.541 1.00 0.00 N ATOM 457 NH2 ARG A 29 -10.460 9.337 -3.866 1.00 0.00 N ATOM 0 H ARG A 29 -6.705 6.334 3.631 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.622 8.629 2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.171 7.183 1.799 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.421 8.790 2.451 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.387 9.837 0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.749 8.311 -0.050 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.129 7.460 -0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.709 9.048 0.177 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.894 9.460 -1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.776 7.411 -1.689 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.354 7.860 -3.297 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.608 9.866 -4.052 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.154 9.212 -4.603 1.00 0.00 H new ATOM 471 N ARG A 30 -6.475 9.060 4.672 1.00 0.00 N ATOM 472 CA ARG A 30 -6.393 9.763 5.980 1.00 0.00 C ATOM 473 C ARG A 30 -4.934 9.992 6.388 1.00 0.00 C ATOM 474 O ARG A 30 -4.084 9.136 6.154 1.00 0.00 O ATOM 475 CB ARG A 30 -7.098 9.009 7.116 1.00 0.00 C ATOM 476 CG ARG A 30 -8.430 9.685 7.454 1.00 0.00 C ATOM 477 CD ARG A 30 -9.524 8.641 7.696 1.00 0.00 C ATOM 478 NE ARG A 30 -9.993 8.656 9.093 1.00 0.00 N ATOM 479 CZ ARG A 30 -9.361 8.176 10.168 1.00 0.00 C ATOM 480 NH1 ARG A 30 -8.192 7.555 10.092 1.00 0.00 N ATOM 481 NH2 ARG A 30 -9.937 8.270 11.356 1.00 0.00 N ATOM 0 H ARG A 30 -5.554 8.867 4.278 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.904 10.714 5.832 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.272 7.974 6.822 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.459 8.987 7.999 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.312 10.307 8.341 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.725 10.345 6.638 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.364 8.833 7.028 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.142 7.650 7.451 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.905 9.082 9.258 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.740 7.428 9.187 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.745 7.204 10.939 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.855 8.706 11.445 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.463 7.907 12.183 1.00 0.00 H new ATOM 495 N ASP A 31 -4.668 11.194 6.907 1.00 0.00 N ATOM 496 CA ASP A 31 -3.306 11.698 7.226 1.00 0.00 C ATOM 497 C ASP A 31 -2.275 11.606 6.078 1.00 0.00 C ATOM 498 O ASP A 31 -1.089 11.865 6.272 1.00 0.00 O ATOM 499 CB ASP A 31 -2.761 11.034 8.500 1.00 0.00 C ATOM 500 CG ASP A 31 -3.284 11.719 9.765 1.00 0.00 C ATOM 501 OD1 ASP A 31 -4.434 11.411 10.147 1.00 0.00 O ATOM 502 OD2 ASP A 31 -2.531 12.554 10.310 1.00 0.00 O ATOM 0 H ASP A 31 -5.402 11.868 7.126 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.442 12.767 7.391 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.046 9.982 8.512 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.672 11.069 8.491 1.00 0.00 H new ATOM 507 N ARG A 32 -2.799 11.466 4.863 1.00 0.00 N ATOM 508 CA ARG A 32 -2.021 11.286 3.628 1.00 0.00 C ATOM 509 C ARG A 32 -2.532 12.277 2.575 1.00 0.00 C ATOM 510 O ARG A 32 -3.714 12.276 2.232 1.00 0.00 O ATOM 511 CB ARG A 32 -2.178 9.846 3.119 1.00 0.00 C ATOM 512 CG ARG A 32 -1.110 9.503 2.076 1.00 0.00 C ATOM 513 CD ARG A 32 0.246 9.284 2.749 1.00 0.00 C ATOM 514 NE ARG A 32 1.320 9.904 1.953 1.00 0.00 N ATOM 515 CZ ARG A 32 2.626 9.832 2.220 1.00 0.00 C ATOM 516 NH1 ARG A 32 3.117 8.937 3.068 1.00 0.00 N ATOM 517 NH2 ARG A 32 3.493 10.507 1.481 1.00 0.00 N ATOM 0 H ARG A 32 -3.806 11.474 4.700 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.965 11.471 3.823 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.107 9.152 3.957 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.169 9.718 2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.401 8.605 1.531 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.034 10.309 1.346 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.235 9.711 3.752 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.436 8.216 2.859 1.00 0.00 H new ATOM 0 HE ARG A 32 1.042 10.434 1.127 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.492 8.281 3.535 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.120 8.906 3.252 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.163 11.083 0.706 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.491 10.451 1.686 1.00 0.00 H new ATOM 531 N ALA A 33 -1.649 13.215 2.251 1.00 0.00 N ATOM 532 CA ALA A 33 -1.866 14.298 1.266 1.00 0.00 C ATOM 533 C ALA A 33 -0.516 14.927 0.880 1.00 0.00 C ATOM 534 O ALA A 33 0.510 14.589 1.472 1.00 0.00 O ATOM 535 CB ALA A 33 -2.787 15.375 1.856 1.00 0.00 C ATOM 0 H ALA A 33 -0.723 13.254 2.677 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.337 13.877 0.378 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.939 16.166 1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.748 14.930 2.114 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.329 15.795 2.752 1.00 0.00 H new ATOM 541 N ARG A 34 -0.530 15.705 -0.207 1.00 0.00 N ATOM 542 CA ARG A 34 0.614 16.454 -0.789 1.00 0.00 C ATOM 543 C ARG A 34 1.636 15.547 -1.504 1.00 0.00 C ATOM 544 O ARG A 34 1.953 15.800 -2.663 1.00 0.00 O ATOM 545 CB ARG A 34 1.278 17.358 0.273 1.00 0.00 C ATOM 546 CG ARG A 34 2.194 18.474 -0.252 1.00 0.00 C ATOM 547 CD ARG A 34 3.544 17.977 -0.784 1.00 0.00 C ATOM 548 NE ARG A 34 4.670 18.612 -0.077 1.00 0.00 N ATOM 549 CZ ARG A 34 5.190 18.254 1.101 1.00 0.00 C ATOM 550 NH1 ARG A 34 4.729 17.229 1.807 1.00 0.00 N ATOM 551 NH2 ARG A 34 6.214 18.933 1.593 1.00 0.00 N ATOM 0 H ARG A 34 -1.386 15.844 -0.744 1.00 0.00 H new ATOM 0 HA ARG A 34 0.205 17.096 -1.569 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.491 17.816 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.860 16.726 0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.677 19.010 -1.048 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.373 19.190 0.550 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.605 16.895 -0.670 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.616 18.189 -1.851 1.00 0.00 H new ATOM 0 HE ARG A 34 5.100 19.414 -0.538 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.946 16.678 1.455 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.158 16.992 2.702 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.599 19.722 1.074 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.618 18.667 2.491 1.00 0.00 H new ATOM 565 N LEU A 35 2.032 14.465 -0.829 1.00 0.00 N ATOM 566 CA LEU A 35 2.984 13.422 -1.282 1.00 0.00 C ATOM 567 C LEU A 35 4.433 13.941 -1.330 1.00 0.00 C ATOM 568 O LEU A 35 4.892 14.536 -2.306 1.00 0.00 O ATOM 569 CB LEU A 35 2.590 12.823 -2.646 1.00 0.00 C ATOM 570 CG LEU A 35 1.130 12.362 -2.724 1.00 0.00 C ATOM 571 CD1 LEU A 35 0.675 12.362 -4.184 1.00 0.00 C ATOM 572 CD2 LEU A 35 0.954 10.967 -2.120 1.00 0.00 C ATOM 0 H LEU A 35 1.680 14.273 0.109 1.00 0.00 H new ATOM 0 HA LEU A 35 2.931 12.628 -0.537 1.00 0.00 H new ATOM 0 HB2 LEU A 35 2.768 13.566 -3.423 1.00 0.00 H new ATOM 0 HB3 LEU A 35 3.240 11.975 -2.861 1.00 0.00 H new ATOM 0 HG LEU A 35 0.518 13.055 -2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.363 12.034 -4.242 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.761 13.369 -4.592 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.302 11.682 -4.761 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.092 10.669 -2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.572 10.254 -2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.257 10.983 -1.073 1.00 0.00 H new ATOM 584 N ARG A 36 5.149 13.692 -0.236 1.00 0.00 N ATOM 585 CA ARG A 36 6.562 14.098 -0.103 1.00 0.00 C ATOM 586 C ARG A 36 7.479 13.090 -0.820 1.00 0.00 C ATOM 587 O ARG A 36 7.804 12.030 -0.289 1.00 0.00 O ATOM 588 CB ARG A 36 6.900 14.281 1.385 1.00 0.00 C ATOM 589 CG ARG A 36 8.316 14.827 1.594 1.00 0.00 C ATOM 590 CD ARG A 36 9.250 13.748 2.156 1.00 0.00 C ATOM 591 NE ARG A 36 10.667 14.058 1.883 1.00 0.00 N ATOM 592 CZ ARG A 36 11.399 15.078 2.346 1.00 0.00 C ATOM 593 NH1 ARG A 36 10.932 15.961 3.218 1.00 0.00 N ATOM 594 NH2 ARG A 36 12.661 15.198 1.963 1.00 0.00 N ATOM 0 H ARG A 36 4.778 13.208 0.581 1.00 0.00 H new ATOM 0 HA ARG A 36 6.730 15.058 -0.591 1.00 0.00 H new ATOM 0 HB2 ARG A 36 6.179 14.962 1.838 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.802 13.325 1.898 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.710 15.195 0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 36 8.284 15.676 2.277 1.00 0.00 H new ATOM 0 HD2 ARG A 36 9.097 13.659 3.232 1.00 0.00 H new ATOM 0 HD3 ARG A 36 8.997 12.783 1.717 1.00 0.00 H new ATOM 0 HE ARG A 36 11.151 13.411 1.261 1.00 0.00 H new ATOM 0 HH11 ARG A 36 9.976 15.879 3.565 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.529 16.722 3.542 1.00 0.00 H new ATOM 0 HH21 ARG A 36 13.066 14.517 1.321 1.00 0.00 H new ATOM 0 HH22 ARG A 36 13.228 15.972 2.310 1.00 0.00 H new ATOM 608 N LEU A 37 7.628 13.331 -2.122 1.00 0.00 N ATOM 609 CA LEU A 37 8.503 12.558 -3.037 1.00 0.00 C ATOM 610 C LEU A 37 8.413 11.018 -2.930 1.00 0.00 C ATOM 611 O LEU A 37 9.315 10.388 -2.296 1.00 0.00 O ATOM 612 CB LEU A 37 9.957 13.067 -2.952 1.00 0.00 C ATOM 613 CG LEU A 37 10.392 14.074 -4.033 1.00 0.00 C ATOM 614 CD1 LEU A 37 10.360 13.448 -5.431 1.00 0.00 C ATOM 615 CD2 LEU A 37 9.592 15.380 -3.984 1.00 0.00 C ATOM 0 H LEU A 37 7.134 14.088 -2.594 1.00 0.00 H new ATOM 0 HA LEU A 37 8.107 12.753 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 37 10.101 13.530 -1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 37 10.624 12.206 -2.998 1.00 0.00 H new ATOM 0 HG LEU A 37 11.426 14.337 -3.809 1.00 0.00 H new ATOM 0 HD11 LEU A 37 10.673 14.188 -6.168 1.00 0.00 H new ATOM 0 HD12 LEU A 37 11.037 12.595 -5.463 1.00 0.00 H new ATOM 0 HD13 LEU A 37 9.347 13.116 -5.658 1.00 0.00 H new ATOM 0 HD21 LEU A 37 9.942 16.051 -4.768 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.534 15.165 -4.136 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.730 15.855 -3.012 1.00 0.00 H new HETATM 627 N NH2 A 38 7.205 10.558 -3.092 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 -1.563 -0.675 2.135 1.00 0.35 CD