USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0495 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -155:sc= 0.197 USER MOD Single : A 33 ASN : amide:sc= -0.115 X(o=-0.12,f=-0.039) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.147 2.937 6.940 1.00 0.00 N ATOM 70 CA CYS A 4 -9.056 2.503 6.022 1.00 0.00 C ATOM 71 C CYS A 4 -7.729 3.110 6.489 1.00 0.00 C ATOM 72 O CYS A 4 -7.674 3.811 7.480 1.00 0.00 O ATOM 73 CB CYS A 4 -9.371 2.972 4.604 1.00 0.00 C ATOM 74 SG CYS A 4 -9.974 4.673 4.658 1.00 0.00 S ATOM 0 HA CYS A 4 -8.977 1.416 6.031 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.478 2.910 3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.121 2.322 4.152 1.00 0.00 H new ATOM 79 N ILE A 5 -6.658 2.845 5.791 1.00 0.00 N ATOM 80 CA ILE A 5 -5.338 3.404 6.206 1.00 0.00 C ATOM 81 C ILE A 5 -5.222 4.859 5.739 1.00 0.00 C ATOM 82 O ILE A 5 -5.384 5.160 4.577 1.00 0.00 O ATOM 83 CB ILE A 5 -4.217 2.577 5.577 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.485 1.088 5.816 1.00 0.00 C ATOM 85 CG2 ILE A 5 -2.880 2.962 6.211 1.00 0.00 C ATOM 86 CD1 ILE A 5 -4.477 0.801 7.319 1.00 0.00 C ATOM 0 H ILE A 5 -6.639 2.266 4.952 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.256 3.367 7.292 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.180 2.773 4.505 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.447 0.808 5.387 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.726 0.486 5.316 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.081 2.372 5.762 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.688 4.021 6.041 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.916 2.768 7.283 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.668 -0.259 7.488 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.505 1.066 7.735 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.253 1.392 7.806 1.00 0.00 H new ATOM 98 N ALA A 6 -4.943 5.767 6.634 1.00 0.00 N ATOM 99 CA ALA A 6 -4.823 7.190 6.227 1.00 0.00 C ATOM 100 C ALA A 6 -3.354 7.604 6.197 1.00 0.00 C ATOM 101 O ALA A 6 -3.005 8.670 5.729 1.00 0.00 O ATOM 102 CB ALA A 6 -5.586 8.072 7.217 1.00 0.00 C ATOM 0 H ALA A 6 -4.794 5.583 7.626 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.246 7.312 5.230 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.497 9.116 6.917 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.637 7.785 7.225 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.168 7.944 8.215 1.00 0.00 H new ATOM 108 N LYS A 7 -2.491 6.771 6.696 1.00 0.00 N ATOM 109 CA LYS A 7 -1.042 7.111 6.704 1.00 0.00 C ATOM 110 C LYS A 7 -0.373 6.588 5.428 1.00 0.00 C ATOM 111 O LYS A 7 -0.372 5.403 5.159 1.00 0.00 O ATOM 112 CB LYS A 7 -0.377 6.478 7.927 1.00 0.00 C ATOM 113 CG LYS A 7 0.344 7.560 8.732 1.00 0.00 C ATOM 114 CD LYS A 7 -0.582 8.084 9.831 1.00 0.00 C ATOM 115 CE LYS A 7 0.256 8.616 10.995 1.00 0.00 C ATOM 116 NZ LYS A 7 -0.076 10.050 11.231 1.00 0.00 N ATOM 0 H LYS A 7 -2.725 5.865 7.101 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.929 8.194 6.746 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.126 5.986 8.548 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.331 5.711 7.613 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.254 7.154 9.173 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.644 8.377 8.075 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.220 8.875 9.437 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.240 7.287 10.177 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.059 8.033 11.895 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.318 8.509 10.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.493 10.412 12.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.133 10.600 10.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.086 10.139 11.462 1.00 0.00 H new ATOM 130 N ASP A 8 0.207 7.460 4.647 1.00 0.00 N ATOM 131 CA ASP A 8 0.885 7.012 3.402 1.00 0.00 C ATOM 132 C ASP A 8 1.976 6.013 3.774 1.00 0.00 C ATOM 133 O ASP A 8 2.661 6.171 4.764 1.00 0.00 O ATOM 134 CB ASP A 8 1.513 8.218 2.702 1.00 0.00 C ATOM 135 CG ASP A 8 2.160 9.132 3.744 1.00 0.00 C ATOM 136 OD1 ASP A 8 2.940 8.631 4.537 1.00 0.00 O ATOM 137 OD2 ASP A 8 1.864 10.315 3.733 1.00 0.00 O ATOM 0 H ASP A 8 0.239 8.465 4.820 1.00 0.00 H new ATOM 0 HA ASP A 8 0.164 6.544 2.731 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.259 7.885 1.981 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.753 8.765 2.145 1.00 0.00 H new ATOM 142 N TYR A 9 2.134 4.977 3.005 1.00 0.00 N ATOM 143 CA TYR A 9 3.170 3.966 3.343 1.00 0.00 C ATOM 144 C TYR A 9 2.948 3.559 4.794 1.00 0.00 C ATOM 145 O TYR A 9 3.855 3.561 5.603 1.00 0.00 O ATOM 146 CB TYR A 9 4.559 4.587 3.192 1.00 0.00 C ATOM 147 CG TYR A 9 5.159 4.184 1.866 1.00 0.00 C ATOM 148 CD1 TYR A 9 4.748 4.822 0.690 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.133 3.178 1.813 1.00 0.00 C ATOM 150 CE1 TYR A 9 5.310 4.458 -0.539 1.00 0.00 C ATOM 151 CE2 TYR A 9 6.694 2.812 0.584 1.00 0.00 C ATOM 152 CZ TYR A 9 6.283 3.452 -0.592 1.00 0.00 C ATOM 153 OH TYR A 9 6.838 3.092 -1.804 1.00 0.00 O ATOM 0 H TYR A 9 1.594 4.786 2.161 1.00 0.00 H new ATOM 0 HA TYR A 9 3.101 3.102 2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.491 5.673 3.255 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.204 4.260 4.008 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.996 5.596 0.731 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.451 2.685 2.720 1.00 0.00 H new ATOM 0 HE1 TYR A 9 4.994 4.952 -1.446 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.444 2.036 0.543 1.00 0.00 H new ATOM 0 HH TYR A 9 7.497 2.380 -1.664 1.00 0.00 H new ATOM 163 N GLY A 10 1.730 3.248 5.132 1.00 0.00 N ATOM 164 CA GLY A 10 1.421 2.875 6.546 1.00 0.00 C ATOM 165 C GLY A 10 1.171 1.373 6.672 1.00 0.00 C ATOM 166 O GLY A 10 0.359 0.807 5.968 1.00 0.00 O ATOM 0 H GLY A 10 0.934 3.235 4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.250 3.165 7.192 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.543 3.424 6.887 1.00 0.00 H new ATOM 170 N ARG A 11 1.855 0.729 7.580 1.00 0.00 N ATOM 171 CA ARG A 11 1.659 -0.736 7.776 1.00 0.00 C ATOM 172 C ARG A 11 0.170 -1.067 7.690 1.00 0.00 C ATOM 173 O ARG A 11 -0.643 -0.520 8.409 1.00 0.00 O ATOM 174 CB ARG A 11 2.191 -1.141 9.152 1.00 0.00 C ATOM 175 CG ARG A 11 3.719 -1.079 9.148 1.00 0.00 C ATOM 176 CD ARG A 11 4.250 -1.477 10.526 1.00 0.00 C ATOM 177 NE ARG A 11 4.762 -0.267 11.229 1.00 0.00 N ATOM 178 CZ ARG A 11 6.013 0.078 11.104 1.00 0.00 C ATOM 179 NH1 ARG A 11 6.466 0.481 9.949 1.00 0.00 N ATOM 180 NH2 ARG A 11 6.812 0.017 12.135 1.00 0.00 N ATOM 0 H ARG A 11 2.545 1.158 8.197 1.00 0.00 H new ATOM 0 HA ARG A 11 2.198 -1.281 7.001 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.792 -0.476 9.918 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.858 -2.149 9.400 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.119 -1.748 8.386 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.052 -0.072 8.895 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.458 -1.943 11.112 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.046 -2.214 10.422 1.00 0.00 H new ATOM 0 HE ARG A 11 4.134 0.291 11.808 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.841 0.526 9.144 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.445 0.751 9.851 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.457 -0.300 13.037 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.791 0.287 12.038 1.00 0.00 H new ATOM 194 N CYS A 12 -0.192 -1.954 6.808 1.00 0.00 N ATOM 195 CA CYS A 12 -1.631 -2.321 6.664 1.00 0.00 C ATOM 196 C CYS A 12 -1.804 -3.827 6.874 1.00 0.00 C ATOM 197 O CYS A 12 -0.847 -4.557 7.039 1.00 0.00 O ATOM 198 CB CYS A 12 -2.125 -1.943 5.262 1.00 0.00 C ATOM 199 SG CYS A 12 -0.762 -2.058 4.073 1.00 0.00 S ATOM 0 H CYS A 12 0.445 -2.442 6.179 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.212 -1.781 7.411 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.937 -2.606 4.962 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.527 -0.930 5.270 1.00 0.00 H new ATOM 204 N LYS A 13 -3.024 -4.295 6.871 1.00 0.00 N ATOM 205 CA LYS A 13 -3.268 -5.750 7.071 1.00 0.00 C ATOM 206 C LYS A 13 -3.943 -6.330 5.827 1.00 0.00 C ATOM 207 O LYS A 13 -4.814 -5.718 5.240 1.00 0.00 O ATOM 208 CB LYS A 13 -4.182 -5.950 8.283 1.00 0.00 C ATOM 209 CG LYS A 13 -4.677 -7.398 8.321 1.00 0.00 C ATOM 210 CD LYS A 13 -4.270 -8.045 9.646 1.00 0.00 C ATOM 211 CE LYS A 13 -4.994 -7.350 10.802 1.00 0.00 C ATOM 212 NZ LYS A 13 -4.369 -7.754 12.092 1.00 0.00 N ATOM 0 H LYS A 13 -3.863 -3.730 6.738 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.318 -6.258 7.240 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.642 -5.716 9.201 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.030 -5.267 8.228 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.761 -7.425 8.209 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.256 -7.959 7.486 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.517 -9.107 9.635 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.191 -7.970 9.782 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.939 -6.268 10.682 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.051 -7.618 10.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.860 -7.283 12.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.443 -8.785 12.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.367 -7.477 12.094 1.00 0.00 H new ATOM 226 N TRP A 14 -3.551 -7.505 5.419 1.00 0.00 N ATOM 227 CA TRP A 14 -4.175 -8.121 4.215 1.00 0.00 C ATOM 228 C TRP A 14 -5.592 -8.585 4.555 1.00 0.00 C ATOM 229 O TRP A 14 -5.832 -9.169 5.595 1.00 0.00 O ATOM 230 CB TRP A 14 -3.339 -9.320 3.766 1.00 0.00 C ATOM 231 CG TRP A 14 -2.350 -8.881 2.735 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.116 -7.596 2.371 1.00 0.00 C ATOM 233 CD2 TRP A 14 -1.454 -9.696 1.924 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.146 -7.579 1.402 1.00 0.00 N ATOM 235 CE2 TRP A 14 -0.708 -8.836 1.093 1.00 0.00 C ATOM 236 CE3 TRP A 14 -1.217 -11.079 1.827 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.235 -9.309 0.203 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -0.258 -11.570 0.922 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.468 -10.684 0.110 1.00 0.00 C ATOM 0 H TRP A 14 -2.826 -8.065 5.867 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.218 -7.386 3.411 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -2.821 -9.755 4.620 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.987 -10.095 3.357 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.613 -6.728 2.778 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.793 -6.728 0.964 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.772 -11.766 2.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.789 -8.621 -0.418 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.080 -12.633 0.852 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.204 -11.063 -0.584 1.00 0.00 H new ATOM 250 N GLY A 15 -6.531 -8.332 3.688 1.00 0.00 N ATOM 251 CA GLY A 15 -7.932 -8.758 3.960 1.00 0.00 C ATOM 252 C GLY A 15 -8.545 -7.860 5.036 1.00 0.00 C ATOM 253 O GLY A 15 -9.674 -8.050 5.442 1.00 0.00 O ATOM 0 H GLY A 15 -6.389 -7.848 2.801 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.523 -8.702 3.046 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.949 -9.798 4.287 1.00 0.00 H new ATOM 257 N GLY A 16 -7.813 -6.885 5.503 1.00 0.00 N ATOM 258 CA GLY A 16 -8.365 -5.983 6.553 1.00 0.00 C ATOM 259 C GLY A 16 -8.383 -4.543 6.038 1.00 0.00 C ATOM 260 O GLY A 16 -9.055 -4.227 5.078 1.00 0.00 O ATOM 0 H GLY A 16 -6.861 -6.675 5.204 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.374 -6.296 6.821 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.760 -6.049 7.457 1.00 0.00 H new ATOM 264 N THR A 17 -7.650 -3.668 6.672 1.00 0.00 N ATOM 265 CA THR A 17 -7.621 -2.245 6.226 1.00 0.00 C ATOM 266 C THR A 17 -6.760 -2.114 4.964 1.00 0.00 C ATOM 267 O THR A 17 -5.564 -2.319 5.015 1.00 0.00 O ATOM 268 CB THR A 17 -7.014 -1.387 7.332 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.181 -2.037 8.585 1.00 0.00 O ATOM 270 CG2 THR A 17 -7.702 -0.021 7.363 1.00 0.00 C ATOM 0 H THR A 17 -7.068 -3.878 7.483 1.00 0.00 H new ATOM 0 HA THR A 17 -8.637 -1.914 6.009 1.00 0.00 H new ATOM 0 HB THR A 17 -5.951 -1.247 7.137 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.789 -1.486 9.294 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.265 0.588 8.154 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.565 0.477 6.403 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.767 -0.154 7.553 1.00 0.00 H new ATOM 278 N PRO A 18 -7.389 -1.775 3.864 1.00 0.00 N ATOM 279 CA PRO A 18 -6.691 -1.608 2.579 1.00 0.00 C ATOM 280 C PRO A 18 -5.991 -0.244 2.531 1.00 0.00 C ATOM 281 O PRO A 18 -4.897 -0.083 3.033 1.00 0.00 O ATOM 282 CB PRO A 18 -7.819 -1.699 1.546 1.00 0.00 C ATOM 283 CG PRO A 18 -9.124 -1.332 2.292 1.00 0.00 C ATOM 284 CD PRO A 18 -8.845 -1.529 3.795 1.00 0.00 C ATOM 0 HA PRO A 18 -5.911 -2.349 2.406 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.641 -1.016 0.715 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.881 -2.703 1.126 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.412 -0.302 2.084 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.948 -1.966 1.965 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.128 -0.648 4.371 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.410 -2.369 4.198 1.00 0.00 H new ATOM 292 N CYS A 19 -6.621 0.737 1.947 1.00 0.00 N ATOM 293 CA CYS A 19 -6.017 2.091 1.869 1.00 0.00 C ATOM 294 C CYS A 19 -7.145 3.110 1.694 1.00 0.00 C ATOM 295 O CYS A 19 -8.087 2.893 0.957 1.00 0.00 O ATOM 296 CB CYS A 19 -5.060 2.177 0.672 1.00 0.00 C ATOM 297 SG CYS A 19 -3.632 1.095 0.943 1.00 0.00 S ATOM 0 H CYS A 19 -7.541 0.654 1.515 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.454 2.297 2.779 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.579 1.886 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.727 3.206 0.535 1.00 0.00 H new ATOM 302 N CYS A 20 -7.045 4.220 2.357 1.00 0.00 N ATOM 303 CA CYS A 20 -8.086 5.272 2.241 1.00 0.00 C ATOM 304 C CYS A 20 -7.934 5.936 0.894 1.00 0.00 C ATOM 305 O CYS A 20 -8.729 5.766 -0.010 1.00 0.00 O ATOM 306 CB CYS A 20 -7.853 6.353 3.298 1.00 0.00 C ATOM 307 SG CYS A 20 -8.295 5.750 4.946 1.00 0.00 S ATOM 0 H CYS A 20 -6.274 4.448 2.985 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.070 4.820 2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.807 6.659 3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.446 7.236 3.058 1.00 0.00 H new ATOM 312 N ARG A 21 -6.904 6.715 0.783 1.00 0.00 N ATOM 313 CA ARG A 21 -6.638 7.446 -0.468 1.00 0.00 C ATOM 314 C ARG A 21 -6.970 6.572 -1.679 1.00 0.00 C ATOM 315 O ARG A 21 -7.305 7.062 -2.738 1.00 0.00 O ATOM 316 CB ARG A 21 -5.162 7.850 -0.520 1.00 0.00 C ATOM 317 CG ARG A 21 -5.032 9.249 -1.123 1.00 0.00 C ATOM 318 CD ARG A 21 -4.588 9.140 -2.584 1.00 0.00 C ATOM 319 NE ARG A 21 -4.143 10.477 -3.072 1.00 0.00 N ATOM 320 CZ ARG A 21 -4.769 11.557 -2.686 1.00 0.00 C ATOM 321 NH1 ARG A 21 -6.073 11.596 -2.701 1.00 0.00 N ATOM 322 NH2 ARG A 21 -4.089 12.597 -2.284 1.00 0.00 N ATOM 0 H ARG A 21 -6.223 6.877 1.525 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.266 8.337 -0.494 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.735 7.835 0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.599 7.132 -1.117 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.986 9.773 -1.061 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.309 9.835 -0.555 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.775 8.419 -2.675 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.410 8.772 -3.198 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.349 10.549 -3.708 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.604 10.783 -3.014 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.562 12.439 -2.400 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.070 12.566 -2.271 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.577 13.440 -1.983 1.00 0.00 H new ATOM 336 N GLY A 22 -6.861 5.280 -1.536 1.00 0.00 N ATOM 337 CA GLY A 22 -7.151 4.373 -2.682 1.00 0.00 C ATOM 338 C GLY A 22 -5.840 3.731 -3.123 1.00 0.00 C ATOM 339 O GLY A 22 -5.673 3.334 -4.259 1.00 0.00 O ATOM 0 H GLY A 22 -6.583 4.812 -0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.870 3.608 -2.389 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.597 4.931 -3.505 1.00 0.00 H new ATOM 343 N ARG A 23 -4.903 3.642 -2.221 1.00 0.00 N ATOM 344 CA ARG A 23 -3.585 3.043 -2.553 1.00 0.00 C ATOM 345 C ARG A 23 -3.685 1.517 -2.522 1.00 0.00 C ATOM 346 O ARG A 23 -4.716 0.949 -2.821 1.00 0.00 O ATOM 347 CB ARG A 23 -2.563 3.512 -1.519 1.00 0.00 C ATOM 348 CG ARG A 23 -2.677 5.027 -1.345 1.00 0.00 C ATOM 349 CD ARG A 23 -1.670 5.499 -0.295 1.00 0.00 C ATOM 350 NE ARG A 23 -2.087 6.827 0.231 1.00 0.00 N ATOM 351 CZ ARG A 23 -2.745 6.906 1.357 1.00 0.00 C ATOM 352 NH1 ARG A 23 -3.808 6.172 1.544 1.00 0.00 N ATOM 353 NH2 ARG A 23 -2.339 7.719 2.294 1.00 0.00 N ATOM 0 H ARG A 23 -4.998 3.963 -1.257 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.277 3.355 -3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.736 3.011 -0.567 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.556 3.246 -1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.489 5.528 -2.295 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.689 5.293 -1.039 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.611 4.776 0.519 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.675 5.566 -0.735 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.859 7.675 -0.287 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.125 5.537 0.811 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.322 6.233 2.423 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.508 8.292 2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.852 7.781 3.173 1.00 0.00 H new ATOM 367 N GLY A 24 -2.621 0.844 -2.166 1.00 0.00 N ATOM 368 CA GLY A 24 -2.668 -0.644 -2.123 1.00 0.00 C ATOM 369 C GLY A 24 -1.703 -1.160 -1.057 1.00 0.00 C ATOM 370 O GLY A 24 -0.627 -0.629 -0.865 1.00 0.00 O ATOM 0 H GLY A 24 -1.727 1.260 -1.905 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.681 -0.979 -1.902 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.402 -1.054 -3.097 1.00 0.00 H new ATOM 374 N CYS A 25 -2.082 -2.197 -0.363 1.00 0.00 N ATOM 375 CA CYS A 25 -1.191 -2.758 0.692 1.00 0.00 C ATOM 376 C CYS A 25 -0.215 -3.747 0.058 1.00 0.00 C ATOM 377 O CYS A 25 -0.520 -4.908 -0.125 1.00 0.00 O ATOM 378 CB CYS A 25 -2.038 -3.476 1.737 1.00 0.00 C ATOM 379 SG CYS A 25 -1.024 -3.852 3.185 1.00 0.00 S ATOM 0 H CYS A 25 -2.972 -2.681 -0.481 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.632 -1.952 1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.884 -2.852 2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.448 -4.395 1.319 1.00 0.00 H new ATOM 384 N ILE A 26 0.957 -3.293 -0.279 1.00 0.00 N ATOM 385 CA ILE A 26 1.960 -4.190 -0.904 1.00 0.00 C ATOM 386 C ILE A 26 2.836 -4.803 0.196 1.00 0.00 C ATOM 387 O ILE A 26 3.321 -4.115 1.072 1.00 0.00 O ATOM 388 CB ILE A 26 2.802 -3.358 -1.888 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.232 -3.516 -3.299 1.00 0.00 C ATOM 390 CG2 ILE A 26 4.259 -3.817 -1.881 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.742 -3.174 -3.285 1.00 0.00 C ATOM 0 H ILE A 26 1.264 -2.330 -0.146 1.00 0.00 H new ATOM 0 HA ILE A 26 1.478 -5.002 -1.448 1.00 0.00 H new ATOM 0 HB ILE A 26 2.764 -2.313 -1.580 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.760 -2.861 -3.992 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.379 -4.537 -3.650 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.834 -3.214 -2.584 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.673 -3.699 -0.879 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.312 -4.865 -2.174 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.334 -3.286 -4.289 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.221 -3.847 -2.604 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.608 -2.145 -2.951 1.00 0.00 H new ATOM 403 N CYS A 27 3.039 -6.092 0.156 1.00 0.00 N ATOM 404 CA CYS A 27 3.882 -6.744 1.197 1.00 0.00 C ATOM 405 C CYS A 27 5.139 -7.324 0.547 1.00 0.00 C ATOM 406 O CYS A 27 5.430 -7.068 -0.605 1.00 0.00 O ATOM 407 CB CYS A 27 3.093 -7.877 1.859 1.00 0.00 C ATOM 408 SG CYS A 27 1.485 -7.257 2.406 1.00 0.00 S ATOM 0 H CYS A 27 2.658 -6.720 -0.551 1.00 0.00 H new ATOM 0 HA CYS A 27 4.163 -6.005 1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.957 -8.699 1.156 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.649 -8.273 2.708 1.00 0.00 H new ATOM 413 N SER A 28 5.881 -8.108 1.278 1.00 0.00 N ATOM 414 CA SER A 28 7.118 -8.716 0.709 1.00 0.00 C ATOM 415 C SER A 28 6.784 -10.088 0.128 1.00 0.00 C ATOM 416 O SER A 28 7.567 -11.012 0.196 1.00 0.00 O ATOM 417 CB SER A 28 8.149 -8.883 1.815 1.00 0.00 C ATOM 418 OG SER A 28 8.872 -7.669 1.973 1.00 0.00 O ATOM 0 H SER A 28 5.684 -8.355 2.248 1.00 0.00 H new ATOM 0 HA SER A 28 7.516 -8.070 -0.074 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.656 -9.150 2.750 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.832 -9.697 1.571 1.00 0.00 H new ATOM 0 HG SER A 28 9.536 -7.774 2.686 1.00 0.00 H new ATOM 424 N ILE A 29 5.621 -10.219 -0.438 1.00 0.00 N ATOM 425 CA ILE A 29 5.202 -11.515 -1.030 1.00 0.00 C ATOM 426 C ILE A 29 5.361 -12.638 0.000 1.00 0.00 C ATOM 427 O ILE A 29 5.518 -13.793 -0.343 1.00 0.00 O ATOM 428 CB ILE A 29 6.027 -11.784 -2.293 1.00 0.00 C ATOM 429 CG1 ILE A 29 5.101 -12.374 -3.356 1.00 0.00 C ATOM 430 CG2 ILE A 29 7.188 -12.752 -2.019 1.00 0.00 C ATOM 431 CD1 ILE A 29 5.929 -12.961 -4.502 1.00 0.00 C ATOM 0 H ILE A 29 4.932 -9.471 -0.517 1.00 0.00 H new ATOM 0 HA ILE A 29 4.150 -11.474 -1.311 1.00 0.00 H new ATOM 0 HB ILE A 29 6.461 -10.845 -2.636 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.474 -13.149 -2.915 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.433 -11.602 -3.737 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.749 -12.917 -2.939 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.848 -12.325 -1.264 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.793 -13.702 -1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.262 -13.380 -5.256 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.537 -12.176 -4.951 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.579 -13.746 -4.116 1.00 0.00 H new ATOM 443 N MET A 30 5.316 -12.305 1.260 1.00 0.00 N ATOM 444 CA MET A 30 5.459 -13.347 2.316 1.00 0.00 C ATOM 445 C MET A 30 4.479 -13.051 3.452 1.00 0.00 C ATOM 446 O MET A 30 4.569 -13.612 4.526 1.00 0.00 O ATOM 447 CB MET A 30 6.890 -13.332 2.859 1.00 0.00 C ATOM 448 CG MET A 30 7.189 -14.666 3.547 1.00 0.00 C ATOM 449 SD MET A 30 7.908 -14.356 5.179 1.00 0.00 S ATOM 450 CE MET A 30 7.101 -15.723 6.047 1.00 0.00 C ATOM 0 H MET A 30 5.186 -11.354 1.605 1.00 0.00 H new ATOM 0 HA MET A 30 5.244 -14.328 1.893 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.597 -13.163 2.047 1.00 0.00 H new ATOM 0 HB3 MET A 30 7.014 -12.511 3.565 1.00 0.00 H new ATOM 0 HG2 MET A 30 6.274 -15.249 3.646 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.878 -15.254 2.940 1.00 0.00 H new ATOM 0 HE1 MET A 30 7.408 -15.722 7.093 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.019 -15.604 5.987 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.389 -16.668 5.585 1.00 0.00 H new ATOM 460 N GLY A 31 3.541 -12.173 3.222 1.00 0.00 N ATOM 461 CA GLY A 31 2.552 -11.838 4.286 1.00 0.00 C ATOM 462 C GLY A 31 3.265 -11.144 5.449 1.00 0.00 C ATOM 463 O GLY A 31 2.829 -11.208 6.581 1.00 0.00 O ATOM 0 H GLY A 31 3.417 -11.673 2.342 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.775 -11.189 3.883 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.059 -12.745 4.637 1.00 0.00 H new ATOM 467 N THR A 32 4.358 -10.482 5.182 1.00 0.00 N ATOM 468 CA THR A 32 5.094 -9.791 6.277 1.00 0.00 C ATOM 469 C THR A 32 5.511 -8.392 5.817 1.00 0.00 C ATOM 470 O THR A 32 5.533 -8.095 4.640 1.00 0.00 O ATOM 471 CB THR A 32 6.342 -10.598 6.637 1.00 0.00 C ATOM 472 OG1 THR A 32 6.571 -11.580 5.637 1.00 0.00 O ATOM 473 CG2 THR A 32 6.138 -11.281 7.991 1.00 0.00 C ATOM 0 H THR A 32 4.772 -10.390 4.254 1.00 0.00 H new ATOM 0 HA THR A 32 4.446 -9.706 7.149 1.00 0.00 H new ATOM 0 HB THR A 32 7.203 -9.932 6.697 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.079 -12.325 6.021 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.028 -11.856 8.246 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.962 -10.526 8.757 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.278 -11.949 7.936 1.00 0.00 H new ATOM 481 N ASN A 33 5.848 -7.531 6.741 1.00 0.00 N ATOM 482 CA ASN A 33 6.269 -6.152 6.362 1.00 0.00 C ATOM 483 C ASN A 33 5.271 -5.567 5.360 1.00 0.00 C ATOM 484 O ASN A 33 5.647 -4.996 4.356 1.00 0.00 O ATOM 485 CB ASN A 33 7.659 -6.203 5.727 1.00 0.00 C ATOM 486 CG ASN A 33 8.376 -4.871 5.958 1.00 0.00 C ATOM 487 OD1 ASN A 33 9.108 -4.720 6.914 1.00 0.00 O ATOM 488 ND2 ASN A 33 8.194 -3.891 5.114 1.00 0.00 N ATOM 0 H ASN A 33 5.850 -7.724 7.742 1.00 0.00 H new ATOM 0 HA ASN A 33 6.297 -5.523 7.252 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.238 -7.019 6.159 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.575 -6.402 4.659 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.667 -2.999 5.259 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.579 -4.018 4.310 1.00 0.00 H new ATOM 495 N CYS A 34 4.001 -5.705 5.626 1.00 0.00 N ATOM 496 CA CYS A 34 2.979 -5.157 4.692 1.00 0.00 C ATOM 497 C CYS A 34 2.913 -3.637 4.842 1.00 0.00 C ATOM 498 O CYS A 34 3.068 -3.104 5.923 1.00 0.00 O ATOM 499 CB CYS A 34 1.612 -5.758 5.026 1.00 0.00 C ATOM 500 SG CYS A 34 1.536 -7.459 4.415 1.00 0.00 S ATOM 0 H CYS A 34 3.627 -6.174 6.451 1.00 0.00 H new ATOM 0 HA CYS A 34 3.251 -5.410 3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.448 -5.740 6.103 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.820 -5.162 4.573 1.00 0.00 H new ATOM 505 N GLU A 35 2.677 -2.931 3.770 1.00 0.00 N ATOM 506 CA GLU A 35 2.596 -1.455 3.862 1.00 0.00 C ATOM 507 C GLU A 35 1.662 -0.908 2.782 1.00 0.00 C ATOM 508 O GLU A 35 1.653 -1.367 1.657 1.00 0.00 O ATOM 509 CB GLU A 35 3.984 -0.839 3.682 1.00 0.00 C ATOM 510 CG GLU A 35 5.020 -1.674 4.434 1.00 0.00 C ATOM 511 CD GLU A 35 6.359 -0.933 4.451 1.00 0.00 C ATOM 512 OE1 GLU A 35 6.498 0.016 3.696 1.00 0.00 O ATOM 513 OE2 GLU A 35 7.221 -1.327 5.218 1.00 0.00 O ATOM 0 H GLU A 35 2.537 -3.317 2.836 1.00 0.00 H new ATOM 0 HA GLU A 35 2.206 -1.193 4.846 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.238 -0.794 2.623 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.989 0.185 4.054 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.682 -1.860 5.454 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.136 -2.646 3.955 1.00 0.00 H new ATOM 520 N CYS A 36 0.887 0.082 3.120 1.00 0.00 N ATOM 521 CA CYS A 36 -0.044 0.689 2.131 1.00 0.00 C ATOM 522 C CYS A 36 0.678 1.842 1.436 1.00 0.00 C ATOM 523 O CYS A 36 0.975 2.855 2.047 1.00 0.00 O ATOM 524 CB CYS A 36 -1.289 1.214 2.857 1.00 0.00 C ATOM 525 SG CYS A 36 -2.233 2.302 1.759 1.00 0.00 S ATOM 0 H CYS A 36 0.859 0.501 4.049 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.353 -0.053 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.912 0.379 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.995 1.757 3.755 1.00 0.00 H new ATOM 530 N LYS A 37 0.978 1.687 0.172 1.00 0.00 N ATOM 531 CA LYS A 37 1.694 2.747 -0.573 1.00 0.00 C ATOM 532 C LYS A 37 0.850 3.186 -1.775 1.00 0.00 C ATOM 533 O LYS A 37 0.207 2.369 -2.405 1.00 0.00 O ATOM 534 CB LYS A 37 3.013 2.172 -1.074 1.00 0.00 C ATOM 535 CG LYS A 37 3.664 1.337 0.032 1.00 0.00 C ATOM 536 CD LYS A 37 3.746 -0.125 -0.414 1.00 0.00 C ATOM 537 CE LYS A 37 4.792 -0.266 -1.521 1.00 0.00 C ATOM 538 NZ LYS A 37 6.056 -0.806 -0.946 1.00 0.00 N ATOM 0 H LYS A 37 0.751 0.857 -0.376 1.00 0.00 H new ATOM 0 HA LYS A 37 1.873 3.605 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.840 1.555 -1.956 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.681 2.978 -1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.661 1.718 0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.084 1.416 0.951 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.010 -0.760 0.432 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.774 -0.461 -0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.423 -0.930 -2.302 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.977 0.702 -1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.767 -0.902 -1.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.411 -0.156 -0.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.874 -1.738 -0.521 1.00 0.00 H new ATOM 552 N PRO A 38 0.885 4.463 -2.063 1.00 0.00 N ATOM 553 CA PRO A 38 0.135 5.042 -3.187 1.00 0.00 C ATOM 554 C PRO A 38 0.843 4.751 -4.513 1.00 0.00 C ATOM 555 O PRO A 38 1.764 3.962 -4.577 1.00 0.00 O ATOM 556 CB PRO A 38 0.132 6.543 -2.887 1.00 0.00 C ATOM 557 CG PRO A 38 1.331 6.798 -1.946 1.00 0.00 C ATOM 558 CD PRO A 38 1.673 5.445 -1.296 1.00 0.00 C ATOM 0 HA PRO A 38 -0.870 4.631 -3.285 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.227 7.123 -3.805 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.804 6.844 -2.415 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.184 7.188 -2.502 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.078 7.540 -1.188 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.740 5.233 -1.357 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.405 5.432 -0.240 1.00 0.00 H new