USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=9 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 8 CYS SG : rot 175:sc= -0.356 USER MOD Set 1.2: A 11 CYS SG : rot 140:sc= -2.93 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -5.57 X(o=-10,f=-11!) USER MOD Set 1.4: A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.5: A 28 HIS : no HE2:sc= -1.62 K(o=-10,f=-20!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 74:sc= 2.2 USER MOD Single : A 7 THR OG1 : rot -54:sc= 0.146 USER MOD Single : A 9 SER OG : 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 180:sc= 0.0136 USER MOD Single : A 19 GLN : amide:sc= 0.165 K(o=0.16,f=-4.4!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.320 -2.034 -8.009 1.00 0.00 C HETATM 2 O ACE A 0 9.334 -2.727 -7.857 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.390 -0.693 -8.708 1.00 0.00 C HETATM 0 H1 ACE A 0 7.746 -0.707 -9.587 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.057 0.090 -8.027 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.417 -0.495 -9.014 1.00 0.00 H new ATOM 7 N TRP A 1 7.163 -2.468 -7.555 1.00 0.00 N ATOM 8 CA TRP A 1 7.250 -2.670 -6.092 1.00 0.00 C ATOM 9 C TRP A 1 8.471 -3.500 -5.614 1.00 0.00 C ATOM 10 O TRP A 1 8.820 -4.495 -6.255 1.00 0.00 O ATOM 11 CB TRP A 1 5.932 -3.257 -5.555 1.00 0.00 C ATOM 12 CG TRP A 1 5.526 -4.596 -6.183 1.00 0.00 C ATOM 13 CD1 TRP A 1 4.781 -4.765 -7.273 1.00 0.00 C ATOM 14 CD2 TRP A 1 5.873 -5.854 -5.723 1.00 0.00 C ATOM 15 NE1 TRP A 1 4.655 -6.068 -7.530 1.00 0.00 N ATOM 16 CE2 TRP A 1 5.311 -6.767 -6.602 1.00 0.00 C ATOM 17 CE3 TRP A 1 6.570 -6.294 -4.604 1.00 0.00 C ATOM 18 CZ2 TRP A 1 5.455 -8.126 -6.371 1.00 0.00 C ATOM 19 CZ3 TRP A 1 6.714 -7.654 -4.371 1.00 0.00 C ATOM 20 CH2 TRP A 1 6.156 -8.572 -5.255 1.00 0.00 C ATOM 0 H TRP A 1 6.293 -2.664 -8.049 1.00 0.00 H new ATOM 0 HA TRP A 1 7.413 -1.678 -5.670 1.00 0.00 H new ATOM 0 HB2 TRP A 1 6.021 -3.389 -4.477 1.00 0.00 H new ATOM 0 HB3 TRP A 1 5.133 -2.535 -5.723 1.00 0.00 H new ATOM 0 HD1 TRP A 1 4.345 -3.969 -7.859 1.00 0.00 H new ATOM 0 HE1 TRP A 1 4.138 -6.467 -8.313 1.00 0.00 H new ATOM 0 HE3 TRP A 1 6.999 -5.579 -3.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 5.023 -8.839 -7.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 7.258 -8.000 -3.505 1.00 0.00 H new ATOM 0 HH2 TRP A 1 6.267 -9.631 -5.075 1.00 0.00 H new ATOM 31 N PRO A 2 9.155 -3.064 -4.543 1.00 0.00 N ATOM 32 CA PRO A 2 10.304 -3.796 -3.974 1.00 0.00 C ATOM 33 C PRO A 2 9.878 -5.100 -3.273 1.00 0.00 C ATOM 34 O PRO A 2 8.844 -5.111 -2.604 1.00 0.00 O ATOM 35 CB PRO A 2 10.961 -2.805 -3.009 1.00 0.00 C ATOM 36 CG PRO A 2 9.803 -1.913 -2.564 1.00 0.00 C ATOM 37 CD PRO A 2 8.942 -1.790 -3.823 1.00 0.00 C ATOM 0 HA PRO A 2 10.997 -4.124 -4.749 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.422 -3.315 -2.163 1.00 0.00 H new ATOM 0 HB3 PRO A 2 11.745 -2.228 -3.499 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.247 -2.359 -1.739 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.155 -0.940 -2.222 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.891 -1.647 -3.573 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.245 -0.936 -4.429 1.00 0.00 H new ATOM 45 N PRO A 3 10.607 -6.204 -3.501 1.00 0.00 N ATOM 46 CA PRO A 3 10.362 -7.487 -2.814 1.00 0.00 C ATOM 47 C PRO A 3 10.796 -7.461 -1.334 1.00 0.00 C ATOM 48 O PRO A 3 11.327 -6.460 -0.859 1.00 0.00 O ATOM 49 CB PRO A 3 11.129 -8.513 -3.655 1.00 0.00 C ATOM 50 CG PRO A 3 12.302 -7.710 -4.216 1.00 0.00 C ATOM 51 CD PRO A 3 11.680 -6.345 -4.509 1.00 0.00 C ATOM 0 HA PRO A 3 9.301 -7.729 -2.753 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.471 -9.353 -3.050 1.00 0.00 H new ATOM 0 HB3 PRO A 3 10.508 -8.925 -4.450 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.119 -7.635 -3.498 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.710 -8.169 -5.117 1.00 0.00 H new ATOM 0 HD2 PRO A 3 12.416 -5.546 -4.420 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.281 -6.300 -5.522 1.00 0.00 H new ATOM 59 N ARG A 4 10.742 -8.641 -0.715 1.00 0.00 N ATOM 60 CA ARG A 4 10.968 -8.892 0.728 1.00 0.00 C ATOM 61 C ARG A 4 9.992 -8.079 1.608 1.00 0.00 C ATOM 62 O ARG A 4 10.326 -7.045 2.180 1.00 0.00 O ATOM 63 CB ARG A 4 12.457 -8.719 1.089 1.00 0.00 C ATOM 64 CG ARG A 4 12.780 -9.185 2.515 1.00 0.00 C ATOM 65 CD ARG A 4 14.266 -9.513 2.713 1.00 0.00 C ATOM 66 NE ARG A 4 15.139 -8.326 2.651 1.00 0.00 N ATOM 67 CZ ARG A 4 16.476 -8.334 2.734 1.00 0.00 C ATOM 68 NH1 ARG A 4 17.174 -9.464 2.768 1.00 0.00 N ATOM 69 NH2 ARG A 4 17.155 -7.198 2.708 1.00 0.00 N ATOM 0 H ARG A 4 10.529 -9.499 -1.224 1.00 0.00 H new ATOM 0 HA ARG A 4 10.734 -9.934 0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 4 13.066 -9.281 0.381 1.00 0.00 H new ATOM 0 HB3 ARG A 4 12.733 -7.670 0.983 1.00 0.00 H new ATOM 0 HG2 ARG A 4 12.487 -8.408 3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 4 12.184 -10.068 2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 4 14.397 -10.002 3.678 1.00 0.00 H new ATOM 0 HD3 ARG A 4 14.578 -10.225 1.950 1.00 0.00 H new ATOM 0 HE ARG A 4 14.685 -7.420 2.535 1.00 0.00 H new ATOM 0 HH11 ARG A 4 16.692 -10.362 2.731 1.00 0.00 H new ATOM 0 HH12 ARG A 4 18.192 -9.433 2.831 1.00 0.00 H new ATOM 0 HH21 ARG A 4 16.660 -6.310 2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 4 18.173 -7.211 2.772 1.00 0.00 H new ATOM 83 N SER A 5 8.834 -8.708 1.811 1.00 0.00 N ATOM 84 CA SER A 5 7.628 -8.115 2.445 1.00 0.00 C ATOM 85 C SER A 5 7.092 -6.877 1.699 1.00 0.00 C ATOM 86 O SER A 5 7.637 -6.476 0.675 1.00 0.00 O ATOM 87 CB SER A 5 7.847 -7.775 3.926 1.00 0.00 C ATOM 88 OG SER A 5 8.044 -8.975 4.680 1.00 0.00 O ATOM 0 H SER A 5 8.692 -9.679 1.533 1.00 0.00 H new ATOM 0 HA SER A 5 6.871 -8.896 2.377 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.713 -7.122 4.033 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.987 -7.229 4.313 1.00 0.00 H new ATOM 0 HG SER A 5 8.185 -8.749 5.623 1.00 0.00 H new ATOM 94 N TYR A 6 5.876 -6.489 2.062 1.00 0.00 N ATOM 95 CA TYR A 6 5.291 -5.206 1.623 1.00 0.00 C ATOM 96 C TYR A 6 5.124 -4.226 2.789 1.00 0.00 C ATOM 97 O TYR A 6 4.858 -4.608 3.930 1.00 0.00 O ATOM 98 CB TYR A 6 3.930 -5.407 0.960 1.00 0.00 C ATOM 99 CG TYR A 6 4.007 -6.084 -0.406 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.152 -5.288 -1.536 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.689 -7.429 -0.536 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.946 -5.825 -2.796 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.483 -7.971 -1.797 1.00 0.00 C ATOM 104 CZ TYR A 6 3.615 -7.169 -2.923 1.00 0.00 C ATOM 105 OH TYR A 6 3.396 -7.694 -4.153 1.00 0.00 O ATOM 0 H TYR A 6 5.264 -7.041 2.663 1.00 0.00 H new ATOM 0 HA TYR A 6 5.991 -4.788 0.900 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.300 -6.006 1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.443 -4.438 0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.426 -4.249 -1.431 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.602 -8.052 0.342 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.042 -5.204 -3.674 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.221 -9.013 -1.902 1.00 0.00 H new ATOM 0 HH TYR A 6 4.251 -7.802 -4.619 1.00 0.00 H new ATOM 115 N THR A 7 5.278 -2.961 2.423 1.00 0.00 N ATOM 116 CA THR A 7 5.157 -1.807 3.337 1.00 0.00 C ATOM 117 C THR A 7 4.260 -0.713 2.740 1.00 0.00 C ATOM 118 O THR A 7 4.231 -0.526 1.526 1.00 0.00 O ATOM 119 CB THR A 7 6.574 -1.342 3.731 1.00 0.00 C ATOM 120 OG1 THR A 7 7.036 -2.273 4.710 1.00 0.00 O ATOM 121 CG2 THR A 7 6.704 0.084 4.280 1.00 0.00 C ATOM 0 H THR A 7 5.496 -2.690 1.464 1.00 0.00 H new ATOM 0 HA THR A 7 4.647 -2.092 4.258 1.00 0.00 H new ATOM 0 HB THR A 7 7.166 -1.315 2.816 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.387 -2.327 5.442 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.748 0.288 4.519 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.357 0.795 3.530 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.099 0.183 5.181 1.00 0.00 H new ATOM 129 N CYS A 8 3.519 -0.030 3.615 1.00 0.00 N ATOM 130 CA CYS A 8 2.673 1.073 3.190 1.00 0.00 C ATOM 131 C CYS A 8 3.517 2.350 3.185 1.00 0.00 C ATOM 132 O CYS A 8 4.191 2.657 4.168 1.00 0.00 O ATOM 133 CB CYS A 8 1.435 1.211 4.077 1.00 0.00 C ATOM 134 SG CYS A 8 0.437 2.647 3.542 1.00 0.00 S ATOM 0 H CYS A 8 3.491 -0.224 4.616 1.00 0.00 H new ATOM 0 HA CYS A 8 2.298 0.881 2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.836 0.302 4.023 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.735 1.334 5.118 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.669 2.685 4.224 1.00 0.00 H new ATOM 139 N SER A 9 3.558 2.997 2.022 1.00 0.00 N ATOM 140 CA SER A 9 4.174 4.338 1.845 1.00 0.00 C ATOM 141 C SER A 9 3.323 5.520 2.355 1.00 0.00 C ATOM 142 O SER A 9 3.337 6.620 1.803 1.00 0.00 O ATOM 143 CB SER A 9 4.545 4.547 0.371 1.00 0.00 C ATOM 144 OG SER A 9 5.547 3.606 -0.019 1.00 0.00 O ATOM 0 H SER A 9 3.166 2.614 1.162 1.00 0.00 H new ATOM 0 HA SER A 9 5.064 4.338 2.474 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.661 4.429 -0.255 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.910 5.563 0.220 1.00 0.00 H new ATOM 0 HG SER A 9 5.777 3.745 -0.961 1.00 0.00 H new ATOM 150 N PHE A 10 2.561 5.254 3.414 1.00 0.00 N ATOM 151 CA PHE A 10 1.702 6.256 4.081 1.00 0.00 C ATOM 152 C PHE A 10 1.840 6.238 5.613 1.00 0.00 C ATOM 153 O PHE A 10 2.055 7.275 6.230 1.00 0.00 O ATOM 154 CB PHE A 10 0.238 6.027 3.688 1.00 0.00 C ATOM 155 CG PHE A 10 -0.426 7.294 3.152 1.00 0.00 C ATOM 156 CD1 PHE A 10 -0.378 7.568 1.791 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.173 8.100 4.002 1.00 0.00 C ATOM 158 CE1 PHE A 10 -1.096 8.641 1.275 1.00 0.00 C ATOM 159 CE2 PHE A 10 -1.890 9.172 3.483 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.854 9.440 2.120 1.00 0.00 C ATOM 0 H PHE A 10 2.515 4.331 3.845 1.00 0.00 H new ATOM 0 HA PHE A 10 2.035 7.238 3.743 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.186 5.245 2.931 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.316 5.669 4.555 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.216 6.949 1.135 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.197 7.895 5.062 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.064 8.853 0.216 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.476 9.797 4.140 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.416 10.270 1.718 1.00 0.00 H new ATOM 170 N CYS A 11 1.721 5.042 6.193 1.00 0.00 N ATOM 171 CA CYS A 11 1.776 4.860 7.636 1.00 0.00 C ATOM 172 C CYS A 11 2.968 3.960 7.962 1.00 0.00 C ATOM 173 O CYS A 11 3.199 3.625 9.122 1.00 0.00 O ATOM 174 CB CYS A 11 0.466 4.293 8.186 1.00 0.00 C ATOM 175 SG CYS A 11 0.291 2.536 7.699 1.00 0.00 S ATOM 0 H CYS A 11 1.584 4.176 5.672 1.00 0.00 H new ATOM 0 HA CYS A 11 1.909 5.827 8.121 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.450 4.381 9.272 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.377 4.870 7.807 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.200 1.857 8.693 1.00 0.00 H new ATOM 180 N LYS A 12 3.860 3.655 7.008 1.00 0.00 N ATOM 181 CA LYS A 12 5.031 2.753 7.198 1.00 0.00 C ATOM 182 C LYS A 12 4.718 1.382 7.848 1.00 0.00 C ATOM 183 O LYS A 12 5.426 0.871 8.716 1.00 0.00 O ATOM 184 CB LYS A 12 6.153 3.501 7.941 1.00 0.00 C ATOM 185 CG LYS A 12 7.492 3.517 7.188 1.00 0.00 C ATOM 186 CD LYS A 12 8.157 2.145 6.985 1.00 0.00 C ATOM 187 CE LYS A 12 8.604 1.468 8.285 1.00 0.00 C ATOM 188 NZ LYS A 12 9.178 0.141 8.011 1.00 0.00 N ATOM 0 H LYS A 12 3.796 4.030 6.061 1.00 0.00 H new ATOM 0 HA LYS A 12 5.366 2.486 6.196 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.835 4.528 8.120 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.301 3.038 8.917 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.333 3.972 6.210 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.185 4.160 7.730 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.458 1.488 6.467 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.023 2.266 6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.342 2.091 8.790 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.754 1.369 8.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.474 -0.300 8.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.464 -0.458 7.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.002 0.242 7.385 1.00 0.00 H new ATOM 202 N ARG A 13 3.626 0.779 7.388 1.00 0.00 N ATOM 203 CA ARG A 13 3.149 -0.540 7.855 1.00 0.00 C ATOM 204 C ARG A 13 3.889 -1.718 7.196 1.00 0.00 C ATOM 205 O ARG A 13 4.435 -1.576 6.106 1.00 0.00 O ATOM 206 CB ARG A 13 1.660 -0.621 7.546 1.00 0.00 C ATOM 207 CG ARG A 13 0.789 -0.840 8.785 1.00 0.00 C ATOM 208 CD ARG A 13 0.747 -2.306 9.206 1.00 0.00 C ATOM 209 NE ARG A 13 -0.558 -2.539 9.842 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.115 -3.720 10.107 1.00 0.00 C ATOM 211 NH1 ARG A 13 -0.489 -4.870 9.887 1.00 0.00 N ATOM 212 NH2 ARG A 13 -2.329 -3.762 10.635 1.00 0.00 N ATOM 0 H ARG A 13 3.031 1.191 6.669 1.00 0.00 H new ATOM 0 HA ARG A 13 3.346 -0.623 8.924 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.349 0.299 7.052 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.487 -1.435 6.842 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.173 -0.238 9.608 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.224 -0.493 8.581 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.876 -2.958 8.342 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.558 -2.531 9.899 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.092 -1.711 10.108 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.455 -4.871 9.501 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.952 -5.752 10.104 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.828 -2.895 10.835 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.764 -4.661 10.842 1.00 0.00 H new ATOM 226 N GLU A 14 3.835 -2.876 7.842 1.00 0.00 N ATOM 227 CA GLU A 14 4.514 -4.103 7.365 1.00 0.00 C ATOM 228 C GLU A 14 3.567 -5.309 7.229 1.00 0.00 C ATOM 229 O GLU A 14 2.757 -5.574 8.118 1.00 0.00 O ATOM 230 CB GLU A 14 5.717 -4.432 8.263 1.00 0.00 C ATOM 231 CG GLU A 14 5.371 -4.620 9.748 1.00 0.00 C ATOM 232 CD GLU A 14 5.732 -6.027 10.229 1.00 0.00 C ATOM 233 OE1 GLU A 14 4.920 -6.945 9.979 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.836 -6.164 10.800 1.00 0.00 O ATOM 0 H GLU A 14 3.322 -3.005 8.714 1.00 0.00 H new ATOM 0 HA GLU A 14 4.872 -3.895 6.357 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.191 -5.342 7.895 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.451 -3.632 8.173 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.906 -3.881 10.345 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.306 -4.443 9.901 1.00 0.00 H new ATOM 241 N PHE A 15 3.690 -5.977 6.084 1.00 0.00 N ATOM 242 CA PHE A 15 2.922 -7.194 5.715 1.00 0.00 C ATOM 243 C PHE A 15 3.442 -7.891 4.449 1.00 0.00 C ATOM 244 O PHE A 15 3.446 -7.332 3.360 1.00 0.00 O ATOM 245 CB PHE A 15 1.412 -6.926 5.550 1.00 0.00 C ATOM 246 CG PHE A 15 1.023 -5.527 5.046 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.680 -4.935 3.969 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.324 -4.720 5.931 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.732 -3.555 3.841 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.350 -3.341 5.791 1.00 0.00 C ATOM 251 CZ PHE A 15 1.078 -2.754 4.764 1.00 0.00 C ATOM 0 H PHE A 15 4.343 -5.688 5.356 1.00 0.00 H new ATOM 0 HA PHE A 15 3.075 -7.863 6.562 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.006 -7.664 4.858 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.927 -7.091 6.512 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.154 -5.558 3.225 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.243 -5.168 6.733 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.280 -3.106 3.026 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.198 -2.720 6.484 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.134 -1.678 4.685 1.00 0.00 H new ATOM 261 N ARG A 16 4.018 -9.076 4.625 1.00 0.00 N ATOM 262 CA ARG A 16 4.360 -9.942 3.471 1.00 0.00 C ATOM 263 C ARG A 16 3.102 -10.418 2.711 1.00 0.00 C ATOM 264 O ARG A 16 3.059 -10.408 1.483 1.00 0.00 O ATOM 265 CB ARG A 16 5.169 -11.148 3.954 1.00 0.00 C ATOM 266 CG ARG A 16 6.173 -11.605 2.891 1.00 0.00 C ATOM 267 CD ARG A 16 6.055 -13.098 2.565 1.00 0.00 C ATOM 268 NE ARG A 16 4.873 -13.374 1.727 1.00 0.00 N ATOM 269 CZ ARG A 16 4.760 -13.186 0.406 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.769 -12.762 -0.345 1.00 0.00 N ATOM 271 NH2 ARG A 16 3.624 -13.480 -0.207 1.00 0.00 N ATOM 0 H ARG A 16 4.260 -9.466 5.536 1.00 0.00 H new ATOM 0 HA ARG A 16 4.956 -9.351 2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.699 -10.890 4.871 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.494 -11.968 4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.020 -11.026 1.980 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.184 -11.392 3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.955 -13.431 2.048 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.988 -13.670 3.491 1.00 0.00 H new ATOM 0 HE ARG A 16 4.053 -13.748 2.205 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.675 -12.566 0.081 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.639 -12.632 -1.348 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.837 -13.849 0.327 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.536 -13.338 -1.213 1.00 0.00 H new ATOM 285 N SER A 17 2.037 -10.674 3.470 1.00 0.00 N ATOM 286 CA SER A 17 0.755 -11.217 2.978 1.00 0.00 C ATOM 287 C SER A 17 -0.148 -10.188 2.281 1.00 0.00 C ATOM 288 O SER A 17 -0.635 -9.224 2.879 1.00 0.00 O ATOM 289 CB SER A 17 0.001 -11.895 4.130 1.00 0.00 C ATOM 290 OG SER A 17 -0.083 -11.019 5.260 1.00 0.00 O ATOM 0 H SER A 17 2.035 -10.507 4.476 1.00 0.00 H new ATOM 0 HA SER A 17 1.013 -11.945 2.208 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.001 -12.173 3.803 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.511 -12.816 4.414 1.00 0.00 H new ATOM 0 HG SER A 17 -0.568 -11.466 5.985 1.00 0.00 H new ATOM 296 N ALA A 18 -0.520 -10.549 1.054 1.00 0.00 N ATOM 297 CA ALA A 18 -1.444 -9.774 0.196 1.00 0.00 C ATOM 298 C ALA A 18 -2.791 -9.428 0.858 1.00 0.00 C ATOM 299 O ALA A 18 -3.255 -8.290 0.756 1.00 0.00 O ATOM 300 CB ALA A 18 -1.691 -10.546 -1.102 1.00 0.00 C ATOM 0 H ALA A 18 -0.186 -11.405 0.610 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.955 -8.819 0.004 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.371 -9.980 -1.738 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.745 -10.694 -1.623 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.133 -11.515 -0.870 1.00 0.00 H new ATOM 306 N GLN A 19 -3.292 -10.358 1.674 1.00 0.00 N ATOM 307 CA GLN A 19 -4.524 -10.213 2.482 1.00 0.00 C ATOM 308 C GLN A 19 -4.501 -8.952 3.364 1.00 0.00 C ATOM 309 O GLN A 19 -5.376 -8.096 3.245 1.00 0.00 O ATOM 310 CB GLN A 19 -4.717 -11.444 3.384 1.00 0.00 C ATOM 311 CG GLN A 19 -5.061 -12.751 2.652 1.00 0.00 C ATOM 312 CD GLN A 19 -3.948 -13.322 1.763 1.00 0.00 C ATOM 313 OE1 GLN A 19 -2.756 -13.095 1.931 1.00 0.00 O ATOM 314 NE2 GLN A 19 -4.348 -14.030 0.730 1.00 0.00 N ATOM 0 H GLN A 19 -2.843 -11.265 1.801 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.351 -10.123 1.778 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.804 -11.599 3.959 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.511 -11.228 4.099 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.331 -13.502 3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.943 -12.580 2.035 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.341 -14.217 0.594 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.665 -14.393 0.065 1.00 0.00 H new ATOM 323 N ALA A 20 -3.357 -8.746 4.017 1.00 0.00 N ATOM 324 CA ALA A 20 -3.119 -7.604 4.918 1.00 0.00 C ATOM 325 C ALA A 20 -2.642 -6.327 4.201 1.00 0.00 C ATOM 326 O ALA A 20 -2.669 -5.255 4.797 1.00 0.00 O ATOM 327 CB ALA A 20 -2.130 -8.025 6.005 1.00 0.00 C ATOM 0 H ALA A 20 -2.556 -9.372 3.938 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.079 -7.337 5.360 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.948 -7.186 6.676 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.545 -8.859 6.571 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.191 -8.331 5.544 1.00 0.00 H new ATOM 333 N LEU A 21 -2.280 -6.441 2.922 1.00 0.00 N ATOM 334 CA LEU A 21 -1.822 -5.313 2.086 1.00 0.00 C ATOM 335 C LEU A 21 -3.017 -4.618 1.398 1.00 0.00 C ATOM 336 O LEU A 21 -3.293 -3.448 1.666 1.00 0.00 O ATOM 337 CB LEU A 21 -0.855 -5.844 1.018 1.00 0.00 C ATOM 338 CG LEU A 21 0.220 -4.899 0.451 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.571 -5.395 -0.953 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.111 -3.402 0.419 1.00 0.00 C ATOM 0 H LEU A 21 -2.294 -7.331 2.423 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.320 -4.584 2.722 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.344 -6.710 1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.454 -6.202 0.180 1.00 0.00 H new ATOM 0 HG LEU A 21 1.057 -4.946 1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.332 -4.748 -1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.952 -6.414 -0.894 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.321 -5.377 -1.579 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.730 -2.852 -0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.996 -3.238 -0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.303 -3.050 1.433 1.00 0.00 H new ATOM 352 N GLY A 22 -3.769 -5.388 0.592 1.00 0.00 N ATOM 353 CA GLY A 22 -4.925 -4.884 -0.183 1.00 0.00 C ATOM 354 C GLY A 22 -5.976 -4.201 0.708 1.00 0.00 C ATOM 355 O GLY A 22 -6.276 -3.020 0.537 1.00 0.00 O ATOM 0 H GLY A 22 -3.594 -6.384 0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.574 -4.176 -0.934 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.389 -5.713 -0.718 1.00 0.00 H new ATOM 359 N GLY A 23 -6.350 -4.930 1.770 1.00 0.00 N ATOM 360 CA GLY A 23 -7.247 -4.413 2.826 1.00 0.00 C ATOM 361 C GLY A 23 -6.699 -3.165 3.544 1.00 0.00 C ATOM 362 O GLY A 23 -7.458 -2.246 3.845 1.00 0.00 O ATOM 0 H GLY A 23 -6.043 -5.890 1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.214 -4.172 2.384 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.419 -5.199 3.562 1.00 0.00 H new ATOM 366 N HIS A 24 -5.374 -3.066 3.658 1.00 0.00 N ATOM 367 CA HIS A 24 -4.752 -2.013 4.443 1.00 0.00 C ATOM 368 C HIS A 24 -4.866 -0.683 3.697 1.00 0.00 C ATOM 369 O HIS A 24 -4.995 0.372 4.318 1.00 0.00 O ATOM 370 CB HIS A 24 -3.306 -2.377 4.790 1.00 0.00 C ATOM 371 CG HIS A 24 -2.487 -1.216 5.299 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.765 -0.566 6.487 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.392 -0.599 4.768 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.873 0.401 6.655 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.024 0.379 5.588 1.00 0.00 N ATOM 0 H HIS A 24 -4.715 -3.706 3.214 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.276 -1.903 5.393 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.311 -3.164 5.545 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.823 -2.789 3.904 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.527 -0.792 7.126 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.907 -0.861 3.839 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.827 1.085 7.489 1.00 0.00 H new ATOM 383 N MET A 25 -4.669 -0.735 2.379 1.00 0.00 N ATOM 384 CA MET A 25 -4.878 0.419 1.485 1.00 0.00 C ATOM 385 C MET A 25 -6.319 0.956 1.441 1.00 0.00 C ATOM 386 O MET A 25 -6.528 2.143 1.184 1.00 0.00 O ATOM 387 CB MET A 25 -4.379 0.110 0.073 1.00 0.00 C ATOM 388 CG MET A 25 -3.156 0.977 -0.237 1.00 0.00 C ATOM 389 SD MET A 25 -3.530 2.769 -0.169 1.00 0.00 S ATOM 390 CE MET A 25 -1.897 3.435 0.062 1.00 0.00 C ATOM 0 H MET A 25 -4.359 -1.577 1.894 1.00 0.00 H new ATOM 0 HA MET A 25 -4.285 1.223 1.922 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.120 -0.946 -0.010 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.168 0.303 -0.654 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.363 0.748 0.474 1.00 0.00 H new ATOM 0 HG3 MET A 25 -2.778 0.725 -1.228 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.953 4.522 0.123 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.471 3.041 0.984 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.266 3.151 -0.780 1.00 0.00 H new ATOM 400 N ASN A 26 -7.277 0.064 1.691 1.00 0.00 N ATOM 401 CA ASN A 26 -8.708 0.411 1.828 1.00 0.00 C ATOM 402 C ASN A 26 -8.957 1.378 3.004 1.00 0.00 C ATOM 403 O ASN A 26 -9.589 2.410 2.799 1.00 0.00 O ATOM 404 CB ASN A 26 -9.519 -0.882 1.983 1.00 0.00 C ATOM 405 CG ASN A 26 -11.032 -0.657 2.043 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.613 -0.377 3.080 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.706 -0.822 0.927 1.00 0.00 N ATOM 0 H ASN A 26 -7.089 -0.932 1.807 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.032 0.936 0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.292 -1.545 1.148 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.200 -1.393 2.891 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.720 -0.716 0.924 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.215 -1.056 0.064 1.00 0.00 H new ATOM 414 N VAL A 27 -8.326 1.109 4.152 1.00 0.00 N ATOM 415 CA VAL A 27 -8.417 1.991 5.340 1.00 0.00 C ATOM 416 C VAL A 27 -7.813 3.402 5.138 1.00 0.00 C ATOM 417 O VAL A 27 -8.024 4.285 5.965 1.00 0.00 O ATOM 418 CB VAL A 27 -7.919 1.254 6.607 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.403 1.277 6.835 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.671 1.740 7.850 1.00 0.00 C ATOM 0 H VAL A 27 -7.742 0.285 4.292 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.474 2.209 5.495 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.148 0.204 6.423 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.164 0.733 7.749 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.901 0.806 5.990 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.065 2.309 6.929 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.304 1.208 8.728 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.507 2.810 7.979 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.737 1.548 7.728 1.00 0.00 H new ATOM 430 N HIS A 28 -6.896 3.524 4.173 1.00 0.00 N ATOM 431 CA HIS A 28 -6.353 4.812 3.774 1.00 0.00 C ATOM 432 C HIS A 28 -7.308 5.489 2.789 1.00 0.00 C ATOM 433 O HIS A 28 -8.181 6.254 3.192 1.00 0.00 O ATOM 434 CB HIS A 28 -4.937 4.654 3.214 1.00 0.00 C ATOM 435 CG HIS A 28 -3.939 4.112 4.209 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.470 4.852 5.280 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.328 2.894 4.285 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.615 4.106 5.962 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.528 2.893 5.344 1.00 0.00 N ATOM 0 H HIS A 28 -6.515 2.733 3.653 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.267 5.460 4.646 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.971 3.989 2.351 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.589 5.623 2.857 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.738 5.810 5.506 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.471 2.071 3.600 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.080 4.405 6.851 1.00 0.00 H new ATOM 447 N ARG A 29 -7.095 5.347 1.476 1.00 0.00 N ATOM 448 CA ARG A 29 -7.971 5.814 0.362 1.00 0.00 C ATOM 449 C ARG A 29 -7.252 5.666 -0.984 1.00 0.00 C ATOM 450 O ARG A 29 -6.849 6.627 -1.642 1.00 0.00 O ATOM 451 CB ARG A 29 -8.546 7.243 0.486 1.00 0.00 C ATOM 452 CG ARG A 29 -9.980 7.227 1.030 1.00 0.00 C ATOM 453 CD ARG A 29 -10.297 8.497 1.827 1.00 0.00 C ATOM 454 NE ARG A 29 -10.934 9.531 0.994 1.00 0.00 N ATOM 455 CZ ARG A 29 -11.014 10.835 1.280 1.00 0.00 C ATOM 456 NH1 ARG A 29 -10.253 11.399 2.209 1.00 0.00 N ATOM 457 NH2 ARG A 29 -11.732 11.638 0.510 1.00 0.00 N ATOM 0 H ARG A 29 -6.260 4.876 1.127 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.840 5.159 0.427 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.912 7.835 1.146 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.531 7.728 -0.490 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.682 7.132 0.202 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.118 6.353 1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.955 8.247 2.659 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.377 8.894 2.256 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.354 9.224 0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.582 10.835 2.730 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.339 12.397 2.402 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.224 11.262 -0.301 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.793 12.633 0.728 1.00 0.00 H new ATOM 471 N ARG A 30 -7.101 4.395 -1.361 1.00 0.00 N ATOM 472 CA ARG A 30 -6.438 3.959 -2.614 1.00 0.00 C ATOM 473 C ARG A 30 -4.979 4.452 -2.692 1.00 0.00 C ATOM 474 O ARG A 30 -4.497 5.181 -1.823 1.00 0.00 O ATOM 475 CB ARG A 30 -7.222 4.389 -3.870 1.00 0.00 C ATOM 476 CG ARG A 30 -8.684 3.929 -3.843 1.00 0.00 C ATOM 477 CD ARG A 30 -9.617 5.046 -3.364 1.00 0.00 C ATOM 478 NE ARG A 30 -10.776 4.459 -2.672 1.00 0.00 N ATOM 479 CZ ARG A 30 -11.897 5.086 -2.307 1.00 0.00 C ATOM 480 NH1 ARG A 30 -12.173 6.333 -2.663 1.00 0.00 N ATOM 481 NH2 ARG A 30 -12.813 4.429 -1.612 1.00 0.00 N ATOM 0 H ARG A 30 -7.440 3.615 -0.798 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.427 2.869 -2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.189 5.475 -3.959 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.734 3.981 -4.755 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.983 3.607 -4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.782 3.065 -3.186 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.082 5.718 -2.693 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.951 5.643 -4.212 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.716 3.466 -2.447 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.515 6.856 -3.241 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.043 6.769 -2.359 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.659 3.453 -1.360 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.673 4.899 -1.329 1.00 0.00 H new ATOM 495 N ASP A 31 -4.219 3.913 -3.645 1.00 0.00 N ATOM 496 CA ASP A 31 -2.824 4.350 -3.844 1.00 0.00 C ATOM 497 C ASP A 31 -2.812 5.712 -4.559 1.00 0.00 C ATOM 498 O ASP A 31 -2.871 5.772 -5.787 1.00 0.00 O ATOM 499 CB ASP A 31 -2.032 3.282 -4.613 1.00 0.00 C ATOM 500 CG ASP A 31 -0.512 3.495 -4.571 1.00 0.00 C ATOM 501 OD1 ASP A 31 -0.074 4.666 -4.528 1.00 0.00 O ATOM 502 OD2 ASP A 31 0.187 2.458 -4.539 1.00 0.00 O ATOM 0 H ASP A 31 -4.533 3.184 -4.286 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.333 4.473 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.265 2.301 -4.199 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -2.361 3.276 -5.652 1.00 0.00 H new ATOM 507 N ARG A 32 -2.988 6.752 -3.737 1.00 0.00 N ATOM 508 CA ARG A 32 -2.943 8.192 -4.085 1.00 0.00 C ATOM 509 C ARG A 32 -4.159 8.699 -4.891 1.00 0.00 C ATOM 510 O ARG A 32 -4.593 9.835 -4.709 1.00 0.00 O ATOM 511 CB ARG A 32 -1.602 8.481 -4.778 1.00 0.00 C ATOM 512 CG ARG A 32 -1.082 9.910 -4.633 1.00 0.00 C ATOM 513 CD ARG A 32 0.393 9.892 -5.036 1.00 0.00 C ATOM 514 NE ARG A 32 0.964 11.248 -5.101 1.00 0.00 N ATOM 515 CZ ARG A 32 1.414 11.846 -6.207 1.00 0.00 C ATOM 516 NH1 ARG A 32 1.238 11.315 -7.411 1.00 0.00 N ATOM 517 NH2 ARG A 32 1.970 13.044 -6.138 1.00 0.00 N ATOM 0 H ARG A 32 -3.178 6.610 -2.745 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.012 8.763 -3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.852 7.798 -4.379 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.706 8.256 -5.840 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.647 10.592 -5.268 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.197 10.260 -3.607 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.957 9.295 -4.320 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.498 9.408 -6.007 1.00 0.00 H new ATOM 0 HE ARG A 32 1.020 11.774 -4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.747 10.426 -7.510 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.593 11.796 -8.237 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.057 13.515 -5.237 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.312 13.497 -6.985 1.00 0.00 H new ATOM 531 N ALA A 33 -4.710 7.831 -5.743 1.00 0.00 N ATOM 532 CA ALA A 33 -5.941 8.053 -6.530 1.00 0.00 C ATOM 533 C ALA A 33 -6.564 6.720 -6.982 1.00 0.00 C ATOM 534 O ALA A 33 -5.865 5.723 -7.172 1.00 0.00 O ATOM 535 CB ALA A 33 -5.600 8.882 -7.773 1.00 0.00 C ATOM 0 H ALA A 33 -4.299 6.914 -5.916 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.659 8.577 -5.899 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -6.504 9.049 -8.358 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -5.183 9.842 -7.467 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -4.870 8.346 -8.379 1.00 0.00 H new ATOM 541 N ARG A 34 -7.894 6.700 -7.096 1.00 0.00 N ATOM 542 CA ARG A 34 -8.628 5.534 -7.628 1.00 0.00 C ATOM 543 C ARG A 34 -8.593 5.542 -9.168 1.00 0.00 C ATOM 544 O ARG A 34 -9.451 6.131 -9.826 1.00 0.00 O ATOM 545 CB ARG A 34 -10.083 5.536 -7.138 1.00 0.00 C ATOM 546 CG ARG A 34 -10.634 4.107 -7.098 1.00 0.00 C ATOM 547 CD ARG A 34 -12.093 4.026 -7.557 1.00 0.00 C ATOM 548 NE ARG A 34 -12.158 3.665 -8.986 1.00 0.00 N ATOM 549 CZ ARG A 34 -12.027 2.438 -9.505 1.00 0.00 C ATOM 550 NH1 ARG A 34 -11.800 1.367 -8.757 1.00 0.00 N ATOM 551 NH2 ARG A 34 -12.131 2.256 -10.814 1.00 0.00 N ATOM 0 H ARG A 34 -8.494 7.480 -6.827 1.00 0.00 H new ATOM 0 HA ARG A 34 -8.141 4.629 -7.264 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -10.139 5.982 -6.145 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -10.695 6.150 -7.798 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.021 3.467 -7.733 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -10.554 3.719 -6.083 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -12.628 3.286 -6.963 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -12.587 4.984 -7.393 1.00 0.00 H new ATOM 0 HE ARG A 34 -12.319 4.427 -9.645 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.719 1.460 -7.745 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.707 0.450 -9.194 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.311 3.051 -11.427 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -12.031 1.321 -11.208 1.00 0.00 H new ATOM 565 N LEU A 35 -7.499 4.984 -9.694 1.00 0.00 N ATOM 566 CA LEU A 35 -7.170 4.893 -11.137 1.00 0.00 C ATOM 567 C LEU A 35 -6.873 6.236 -11.827 1.00 0.00 C ATOM 568 O LEU A 35 -5.725 6.503 -12.171 1.00 0.00 O ATOM 569 CB LEU A 35 -8.220 4.104 -11.942 1.00 0.00 C ATOM 570 CG LEU A 35 -7.840 2.646 -12.225 1.00 0.00 C ATOM 571 CD1 LEU A 35 -7.854 1.778 -10.964 1.00 0.00 C ATOM 572 CD2 LEU A 35 -8.785 2.075 -13.284 1.00 0.00 C ATOM 0 H LEU A 35 -6.780 4.561 -9.107 1.00 0.00 H new ATOM 0 HA LEU A 35 -6.233 4.336 -11.140 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -9.164 4.121 -11.398 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.389 4.613 -12.891 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.815 2.633 -12.595 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.577 0.756 -11.223 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -7.141 2.175 -10.241 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -8.853 1.784 -10.529 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.518 1.038 -13.488 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -9.811 2.121 -12.919 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -8.700 2.659 -14.200 1.00 0.00 H new ATOM 584 N ARG A 36 -7.884 7.107 -11.856 1.00 0.00 N ATOM 585 CA ARG A 36 -7.910 8.399 -12.574 1.00 0.00 C ATOM 586 C ARG A 36 -7.689 8.319 -14.091 1.00 0.00 C ATOM 587 O ARG A 36 -7.338 7.282 -14.650 1.00 0.00 O ATOM 588 CB ARG A 36 -6.961 9.444 -11.971 1.00 0.00 C ATOM 589 CG ARG A 36 -7.555 10.087 -10.718 1.00 0.00 C ATOM 590 CD ARG A 36 -6.878 11.430 -10.418 1.00 0.00 C ATOM 591 NE ARG A 36 -7.248 12.445 -11.427 1.00 0.00 N ATOM 592 CZ ARG A 36 -8.411 13.100 -11.517 1.00 0.00 C ATOM 593 NH1 ARG A 36 -9.318 13.061 -10.550 1.00 0.00 N ATOM 594 NH2 ARG A 36 -8.616 13.946 -12.513 1.00 0.00 N ATOM 0 H ARG A 36 -8.755 6.928 -11.356 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.941 8.723 -12.429 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.010 8.972 -11.723 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -6.750 10.216 -12.712 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -8.626 10.238 -10.855 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.433 9.416 -9.868 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.169 11.775 -9.426 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.796 11.301 -10.406 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.542 12.670 -12.128 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.139 12.519 -9.704 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.194 13.573 -10.652 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.888 14.098 -13.211 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.502 14.446 -12.583 1.00 0.00 H new ATOM 608 N LEU A 37 -8.113 9.392 -14.753 1.00 0.00 N ATOM 609 CA LEU A 37 -7.925 9.580 -16.207 1.00 0.00 C ATOM 610 C LEU A 37 -6.472 9.992 -16.535 1.00 0.00 C ATOM 611 O LEU A 37 -5.947 10.862 -15.804 1.00 99.99 O ATOM 612 CB LEU A 37 -8.933 10.641 -16.671 1.00 0.00 C ATOM 613 CG LEU A 37 -9.326 10.550 -18.152 1.00 0.00 C ATOM 614 CD1 LEU A 37 -10.660 11.272 -18.354 1.00 0.00 C ATOM 615 CD2 LEU A 37 -8.284 11.190 -19.075 1.00 0.00 C ATOM 0 H LEU A 37 -8.601 10.166 -14.302 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.101 8.644 -16.736 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.835 10.556 -16.064 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -8.513 11.629 -16.481 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.398 9.493 -18.409 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -10.950 11.214 -19.403 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -11.426 10.800 -17.739 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.556 12.317 -18.064 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.610 11.098 -20.111 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.172 12.244 -18.822 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -7.327 10.683 -18.950 1.00 0.00 H new HETATM 627 N NH2 A 38 -5.817 9.450 -17.540 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 ZN ZN A 64 0.000 0.000 0.000 1.00 0.35 ZN