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 165:sc= -0.817 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0341 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 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.301 2.876 6.666 1.00 0.00 N ATOM 70 CA CYS A 4 -9.061 2.626 5.888 1.00 0.00 C ATOM 71 C CYS A 4 -7.874 3.342 6.545 1.00 0.00 C ATOM 72 O CYS A 4 -7.971 3.841 7.648 1.00 0.00 O ATOM 73 CB CYS A 4 -9.243 3.130 4.461 1.00 0.00 C ATOM 74 SG CYS A 4 -9.898 4.814 4.484 1.00 0.00 S ATOM 0 HA CYS A 4 -8.861 1.555 5.870 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.289 3.108 3.934 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.923 2.473 3.918 1.00 0.00 H new ATOM 79 N ILE A 5 -6.752 3.385 5.876 1.00 0.00 N ATOM 80 CA ILE A 5 -5.555 4.060 6.465 1.00 0.00 C ATOM 81 C ILE A 5 -5.107 5.211 5.558 1.00 0.00 C ATOM 82 O ILE A 5 -4.639 5.002 4.457 1.00 0.00 O ATOM 83 CB ILE A 5 -4.417 3.047 6.596 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.785 1.998 7.648 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.138 3.768 7.022 1.00 0.00 C ATOM 86 CD1 ILE A 5 -4.085 0.678 7.319 1.00 0.00 C ATOM 0 H ILE A 5 -6.611 2.983 4.949 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.812 4.456 7.447 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.256 2.557 5.636 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.489 2.342 8.639 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.865 1.853 7.670 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.327 3.046 7.115 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.875 4.515 6.273 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.299 4.258 7.982 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.347 -0.069 8.068 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.403 0.333 6.335 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.005 0.829 7.319 1.00 0.00 H new ATOM 98 N ALA A 6 -5.246 6.428 6.013 1.00 0.00 N ATOM 99 CA ALA A 6 -4.835 7.591 5.181 1.00 0.00 C ATOM 100 C ALA A 6 -3.334 7.846 5.334 1.00 0.00 C ATOM 101 O ALA A 6 -2.811 8.832 4.856 1.00 0.00 O ATOM 102 CB ALA A 6 -5.605 8.831 5.634 1.00 0.00 C ATOM 0 H ALA A 6 -5.628 6.665 6.929 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.055 7.376 4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.307 9.686 5.027 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.675 8.658 5.517 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.383 9.035 6.682 1.00 0.00 H new ATOM 108 N LYS A 7 -2.639 6.971 6.002 1.00 0.00 N ATOM 109 CA LYS A 7 -1.176 7.170 6.192 1.00 0.00 C ATOM 110 C LYS A 7 -0.405 6.530 5.034 1.00 0.00 C ATOM 111 O LYS A 7 -0.553 5.358 4.748 1.00 0.00 O ATOM 112 CB LYS A 7 -0.742 6.524 7.510 1.00 0.00 C ATOM 113 CG LYS A 7 0.163 7.489 8.278 1.00 0.00 C ATOM 114 CD LYS A 7 0.107 7.163 9.772 1.00 0.00 C ATOM 115 CE LYS A 7 -1.188 7.717 10.369 1.00 0.00 C ATOM 116 NZ LYS A 7 -0.971 8.042 11.807 1.00 0.00 N ATOM 0 H LYS A 7 -3.021 6.125 6.425 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.961 8.238 6.217 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.617 6.274 8.110 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.213 5.591 7.313 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.188 7.409 7.916 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.156 8.517 8.107 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.156 6.084 9.921 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.968 7.595 10.281 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.499 8.610 9.826 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.990 6.986 10.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.851 8.419 12.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.693 7.181 12.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.217 8.754 11.892 1.00 0.00 H new ATOM 130 N ASP A 8 0.427 7.290 4.370 1.00 0.00 N ATOM 131 CA ASP A 8 1.216 6.728 3.242 1.00 0.00 C ATOM 132 C ASP A 8 2.157 5.660 3.788 1.00 0.00 C ATOM 133 O ASP A 8 2.742 5.814 4.841 1.00 0.00 O ATOM 134 CB ASP A 8 2.032 7.841 2.581 1.00 0.00 C ATOM 135 CG ASP A 8 1.090 8.943 2.092 1.00 0.00 C ATOM 136 OD1 ASP A 8 0.311 9.428 2.896 1.00 0.00 O ATOM 137 OD2 ASP A 8 1.163 9.281 0.922 1.00 0.00 O ATOM 0 H ASP A 8 0.592 8.278 4.564 1.00 0.00 H new ATOM 0 HA ASP A 8 0.546 6.290 2.502 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.750 8.251 3.291 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.604 7.439 1.745 1.00 0.00 H new ATOM 142 N TYR A 9 2.296 4.569 3.095 1.00 0.00 N ATOM 143 CA TYR A 9 3.184 3.490 3.599 1.00 0.00 C ATOM 144 C TYR A 9 2.701 3.122 4.994 1.00 0.00 C ATOM 145 O TYR A 9 3.459 3.085 5.941 1.00 0.00 O ATOM 146 CB TYR A 9 4.620 4.006 3.680 1.00 0.00 C ATOM 147 CG TYR A 9 5.418 3.507 2.500 1.00 0.00 C ATOM 148 CD1 TYR A 9 5.269 4.112 1.247 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.317 2.446 2.663 1.00 0.00 C ATOM 150 CE1 TYR A 9 6.016 3.655 0.155 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.063 1.986 1.570 1.00 0.00 C ATOM 152 CZ TYR A 9 6.914 2.591 0.317 1.00 0.00 C ATOM 153 OH TYR A 9 7.650 2.141 -0.760 1.00 0.00 O ATOM 0 H TYR A 9 1.836 4.378 2.205 1.00 0.00 H new ATOM 0 HA TYR A 9 3.158 2.625 2.936 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.623 5.096 3.696 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.083 3.673 4.609 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.577 4.932 1.122 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.435 1.982 3.631 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.901 4.122 -0.812 1.00 0.00 H new ATOM 0 HE2 TYR A 9 7.753 1.165 1.694 1.00 0.00 H new ATOM 0 HH TYR A 9 8.384 1.576 -0.441 1.00 0.00 H new ATOM 163 N GLY A 10 1.432 2.874 5.124 1.00 0.00 N ATOM 164 CA GLY A 10 0.878 2.532 6.470 1.00 0.00 C ATOM 165 C GLY A 10 0.800 1.017 6.628 1.00 0.00 C ATOM 166 O GLY A 10 0.919 0.289 5.679 1.00 0.00 O ATOM 0 H GLY A 10 0.752 2.892 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.509 2.956 7.251 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.113 2.970 6.587 1.00 0.00 H new ATOM 170 N ARG A 11 0.592 0.531 7.818 1.00 0.00 N ATOM 171 CA ARG A 11 0.500 -0.945 7.999 1.00 0.00 C ATOM 172 C ARG A 11 -0.939 -1.380 7.727 1.00 0.00 C ATOM 173 O ARG A 11 -1.872 -0.868 8.313 1.00 0.00 O ATOM 174 CB ARG A 11 0.900 -1.315 9.428 1.00 0.00 C ATOM 175 CG ARG A 11 2.317 -0.810 9.703 1.00 0.00 C ATOM 176 CD ARG A 11 2.305 0.119 10.919 1.00 0.00 C ATOM 177 NE ARG A 11 3.629 0.058 11.599 1.00 0.00 N ATOM 178 CZ ARG A 11 4.050 -1.071 12.101 1.00 0.00 C ATOM 179 NH1 ARG A 11 3.209 -2.048 12.298 1.00 0.00 N ATOM 180 NH2 ARG A 11 5.311 -1.223 12.403 1.00 0.00 N ATOM 0 H ARG A 11 0.482 1.085 8.667 1.00 0.00 H new ATOM 0 HA ARG A 11 1.174 -1.451 7.307 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.201 -0.875 10.139 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.854 -2.396 9.562 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.985 -1.652 9.883 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.700 -0.279 8.831 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.090 1.141 10.608 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.515 -0.177 11.609 1.00 0.00 H new ATOM 0 HE ARG A 11 4.205 0.896 11.672 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.224 -1.929 12.060 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.536 -2.931 12.690 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.969 -0.459 12.247 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.639 -2.106 12.795 1.00 0.00 H new ATOM 194 N CYS A 12 -1.132 -2.305 6.828 1.00 0.00 N ATOM 195 CA CYS A 12 -2.517 -2.745 6.507 1.00 0.00 C ATOM 196 C CYS A 12 -2.583 -4.271 6.414 1.00 0.00 C ATOM 197 O CYS A 12 -1.635 -4.968 6.715 1.00 0.00 O ATOM 198 CB CYS A 12 -2.931 -2.146 5.163 1.00 0.00 C ATOM 199 SG CYS A 12 -1.522 -2.198 4.025 1.00 0.00 S ATOM 0 H CYS A 12 -0.393 -2.773 6.304 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.189 -2.408 7.296 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.770 -2.703 4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.266 -1.118 5.298 1.00 0.00 H new ATOM 204 N LYS A 13 -3.704 -4.785 5.989 1.00 0.00 N ATOM 205 CA LYS A 13 -3.858 -6.260 5.857 1.00 0.00 C ATOM 206 C LYS A 13 -4.849 -6.556 4.729 1.00 0.00 C ATOM 207 O LYS A 13 -5.771 -5.801 4.489 1.00 0.00 O ATOM 208 CB LYS A 13 -4.389 -6.844 7.169 1.00 0.00 C ATOM 209 CG LYS A 13 -4.270 -8.370 7.134 1.00 0.00 C ATOM 210 CD LYS A 13 -4.019 -8.898 8.548 1.00 0.00 C ATOM 211 CE LYS A 13 -2.517 -8.882 8.838 1.00 0.00 C ATOM 212 NZ LYS A 13 -2.030 -10.281 9.007 1.00 0.00 N ATOM 0 H LYS A 13 -4.526 -4.241 5.726 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.892 -6.711 5.631 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.825 -6.444 8.012 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.429 -6.553 7.314 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.183 -8.807 6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.454 -8.666 6.474 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.548 -8.283 9.277 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.408 -9.912 8.644 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.983 -8.396 8.022 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.316 -8.304 9.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.009 -10.272 9.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.532 -10.730 9.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.209 -10.819 8.135 1.00 0.00 H new ATOM 226 N TRP A 14 -4.667 -7.643 4.034 1.00 0.00 N ATOM 227 CA TRP A 14 -5.602 -7.979 2.922 1.00 0.00 C ATOM 228 C TRP A 14 -6.985 -8.276 3.487 1.00 0.00 C ATOM 229 O TRP A 14 -7.960 -8.377 2.769 1.00 0.00 O ATOM 230 CB TRP A 14 -5.077 -9.201 2.177 1.00 0.00 C ATOM 231 CG TRP A 14 -3.636 -8.992 1.855 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.959 -7.831 2.019 1.00 0.00 C ATOM 233 CD2 TRP A 14 -2.678 -9.944 1.324 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.662 -8.015 1.615 1.00 0.00 N ATOM 235 CE2 TRP A 14 -1.437 -9.292 1.182 1.00 0.00 C ATOM 236 CE3 TRP A 14 -2.765 -11.291 0.954 1.00 0.00 C ATOM 237 CZ2 TRP A 14 -0.320 -9.937 0.693 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -1.632 -11.963 0.455 1.00 0.00 C ATOM 239 CH2 TRP A 14 -0.408 -11.283 0.325 1.00 0.00 C ATOM 0 H TRP A 14 -3.913 -8.313 4.186 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.671 -7.135 2.235 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.200 -10.096 2.787 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.648 -9.358 1.262 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.373 -6.911 2.405 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.949 -7.286 1.635 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.703 -11.817 1.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.615 -9.406 0.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.704 -13.003 0.172 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.461 -11.798 -0.058 1.00 0.00 H new ATOM 250 N GLY A 15 -7.071 -8.412 4.773 1.00 0.00 N ATOM 251 CA GLY A 15 -8.386 -8.701 5.414 1.00 0.00 C ATOM 252 C GLY A 15 -8.615 -7.735 6.579 1.00 0.00 C ATOM 253 O GLY A 15 -9.562 -7.866 7.329 1.00 0.00 O ATOM 0 H GLY A 15 -6.284 -8.336 5.418 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.188 -8.601 4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.408 -9.730 5.772 1.00 0.00 H new ATOM 257 N GLY A 16 -7.757 -6.763 6.738 1.00 0.00 N ATOM 258 CA GLY A 16 -7.931 -5.792 7.856 1.00 0.00 C ATOM 259 C GLY A 16 -8.162 -4.388 7.290 1.00 0.00 C ATOM 260 O GLY A 16 -9.094 -4.152 6.548 1.00 0.00 O ATOM 0 H GLY A 16 -6.945 -6.600 6.143 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.776 -6.087 8.478 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.048 -5.796 8.495 1.00 0.00 H new ATOM 264 N THR A 17 -7.321 -3.453 7.641 1.00 0.00 N ATOM 265 CA THR A 17 -7.492 -2.064 7.130 1.00 0.00 C ATOM 266 C THR A 17 -6.786 -1.922 5.774 1.00 0.00 C ATOM 267 O THR A 17 -5.591 -2.124 5.682 1.00 0.00 O ATOM 268 CB THR A 17 -6.870 -1.086 8.122 1.00 0.00 C ATOM 269 OG1 THR A 17 -6.689 -1.731 9.374 1.00 0.00 O ATOM 270 CG2 THR A 17 -7.787 0.125 8.294 1.00 0.00 C ATOM 0 H THR A 17 -6.522 -3.592 8.260 1.00 0.00 H new ATOM 0 HA THR A 17 -8.554 -1.849 7.011 1.00 0.00 H new ATOM 0 HB THR A 17 -5.903 -0.753 7.744 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.288 -1.103 10.011 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.340 0.822 9.003 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.919 0.621 7.332 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.756 -0.203 8.669 1.00 0.00 H new ATOM 278 N PRO A 18 -7.540 -1.572 4.761 1.00 0.00 N ATOM 279 CA PRO A 18 -6.998 -1.392 3.402 1.00 0.00 C ATOM 280 C PRO A 18 -6.263 -0.039 3.318 1.00 0.00 C ATOM 281 O PRO A 18 -5.331 0.200 4.058 1.00 0.00 O ATOM 282 CB PRO A 18 -8.251 -1.451 2.513 1.00 0.00 C ATOM 283 CG PRO A 18 -9.447 -1.081 3.419 1.00 0.00 C ATOM 284 CD PRO A 18 -8.994 -1.329 4.870 1.00 0.00 C ATOM 0 HA PRO A 18 -6.263 -2.138 3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.167 -0.756 1.677 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.379 -2.447 2.088 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.734 -0.039 3.275 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.319 -1.688 3.176 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.207 -0.470 5.506 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.509 -2.185 5.307 1.00 0.00 H new ATOM 292 N CYS A 19 -6.666 0.852 2.449 1.00 0.00 N ATOM 293 CA CYS A 19 -5.987 2.161 2.353 1.00 0.00 C ATOM 294 C CYS A 19 -7.049 3.211 2.030 1.00 0.00 C ATOM 295 O CYS A 19 -8.035 2.935 1.377 1.00 0.00 O ATOM 296 CB CYS A 19 -4.925 2.134 1.244 1.00 0.00 C ATOM 297 SG CYS A 19 -4.284 0.450 1.016 1.00 0.00 S ATOM 0 H CYS A 19 -7.443 0.720 1.801 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.486 2.395 3.292 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.357 2.494 0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.108 2.809 1.499 1.00 0.00 H new ATOM 302 N CYS A 20 -6.856 4.404 2.491 1.00 0.00 N ATOM 303 CA CYS A 20 -7.842 5.485 2.237 1.00 0.00 C ATOM 304 C CYS A 20 -7.525 6.133 0.905 1.00 0.00 C ATOM 305 O CYS A 20 -8.205 5.940 -0.084 1.00 0.00 O ATOM 306 CB CYS A 20 -7.711 6.564 3.311 1.00 0.00 C ATOM 307 SG CYS A 20 -8.282 5.946 4.915 1.00 0.00 S ATOM 0 H CYS A 20 -6.045 4.685 3.042 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.846 5.060 2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.672 6.883 3.388 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.293 7.440 3.026 1.00 0.00 H new ATOM 312 N ARG A 21 -6.497 6.926 0.904 1.00 0.00 N ATOM 313 CA ARG A 21 -6.089 7.646 -0.321 1.00 0.00 C ATOM 314 C ARG A 21 -6.313 6.773 -1.557 1.00 0.00 C ATOM 315 O ARG A 21 -6.578 7.265 -2.636 1.00 0.00 O ATOM 316 CB ARG A 21 -4.610 8.025 -0.224 1.00 0.00 C ATOM 317 CG ARG A 21 -4.484 9.523 0.055 1.00 0.00 C ATOM 318 CD ARG A 21 -5.134 10.313 -1.082 1.00 0.00 C ATOM 319 NE ARG A 21 -5.843 11.497 -0.521 1.00 0.00 N ATOM 320 CZ ARG A 21 -6.617 12.217 -1.283 1.00 0.00 C ATOM 321 NH1 ARG A 21 -6.118 13.208 -1.969 1.00 0.00 N ATOM 322 NH2 ARG A 21 -7.891 11.946 -1.362 1.00 0.00 N ATOM 0 H ARG A 21 -5.912 7.108 1.719 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.695 8.547 -0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.129 7.455 0.571 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.097 7.773 -1.152 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.964 9.768 1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.434 9.799 0.149 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.376 10.634 -1.796 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.835 9.679 -1.625 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.722 11.745 0.461 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.122 13.419 -1.909 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.724 13.772 -2.565 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.282 11.170 -0.827 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.496 12.510 -1.959 1.00 0.00 H new ATOM 336 N GLY A 22 -6.207 5.482 -1.410 1.00 0.00 N ATOM 337 CA GLY A 22 -6.410 4.582 -2.578 1.00 0.00 C ATOM 338 C GLY A 22 -5.124 3.801 -2.844 1.00 0.00 C ATOM 339 O GLY A 22 -4.867 3.363 -3.947 1.00 0.00 O ATOM 0 H GLY A 22 -5.989 5.012 -0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.233 3.894 -2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.683 5.165 -3.458 1.00 0.00 H new ATOM 343 N ARG A 23 -4.313 3.621 -1.838 1.00 0.00 N ATOM 344 CA ARG A 23 -3.044 2.866 -2.029 1.00 0.00 C ATOM 345 C ARG A 23 -3.345 1.367 -2.017 1.00 0.00 C ATOM 346 O ARG A 23 -4.433 0.945 -1.679 1.00 0.00 O ATOM 347 CB ARG A 23 -2.077 3.196 -0.891 1.00 0.00 C ATOM 348 CG ARG A 23 -1.659 4.665 -0.984 1.00 0.00 C ATOM 349 CD ARG A 23 -0.453 4.910 -0.077 1.00 0.00 C ATOM 350 NE ARG A 23 -0.925 5.229 1.299 1.00 0.00 N ATOM 351 CZ ARG A 23 -1.810 6.171 1.484 1.00 0.00 C ATOM 352 NH1 ARG A 23 -1.690 7.310 0.856 1.00 0.00 N ATOM 353 NH2 ARG A 23 -2.813 5.974 2.294 1.00 0.00 N ATOM 0 H ARG A 23 -4.475 3.965 -0.891 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.593 3.145 -2.981 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.552 3.002 0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.199 2.553 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.410 4.919 -2.014 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.487 5.309 -0.688 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.187 4.028 -0.058 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.148 5.732 -0.467 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.557 4.711 2.097 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.906 7.463 0.222 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.381 8.047 1.000 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.906 5.084 2.783 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.504 6.710 2.438 1.00 0.00 H new ATOM 367 N GLY A 24 -2.388 0.560 -2.377 1.00 0.00 N ATOM 368 CA GLY A 24 -2.616 -0.911 -2.378 1.00 0.00 C ATOM 369 C GLY A 24 -1.735 -1.553 -1.314 1.00 0.00 C ATOM 370 O GLY A 24 -0.529 -1.409 -1.319 1.00 0.00 O ATOM 0 H GLY A 24 -1.457 0.855 -2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.665 -1.129 -2.179 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.385 -1.327 -3.359 1.00 0.00 H new ATOM 374 N CYS A 25 -2.330 -2.260 -0.400 1.00 0.00 N ATOM 375 CA CYS A 25 -1.531 -2.913 0.673 1.00 0.00 C ATOM 376 C CYS A 25 -0.496 -3.838 0.040 1.00 0.00 C ATOM 377 O CYS A 25 -0.745 -5.003 -0.195 1.00 0.00 O ATOM 378 CB CYS A 25 -2.454 -3.715 1.580 1.00 0.00 C ATOM 379 SG CYS A 25 -1.634 -4.022 3.165 1.00 0.00 S ATOM 0 H CYS A 25 -3.337 -2.415 -0.348 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.022 -2.152 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.385 -3.171 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.715 -4.661 1.105 1.00 0.00 H new ATOM 384 N ILE A 26 0.663 -3.320 -0.242 1.00 0.00 N ATOM 385 CA ILE A 26 1.723 -4.154 -0.866 1.00 0.00 C ATOM 386 C ILE A 26 2.579 -4.786 0.238 1.00 0.00 C ATOM 387 O ILE A 26 2.998 -4.127 1.168 1.00 0.00 O ATOM 388 CB ILE A 26 2.574 -3.263 -1.800 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.262 -3.625 -3.254 1.00 0.00 C ATOM 390 CG2 ILE A 26 4.074 -3.459 -1.547 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.746 -3.686 -3.453 1.00 0.00 C ATOM 0 H ILE A 26 0.923 -2.350 -0.066 1.00 0.00 H new ATOM 0 HA ILE A 26 1.285 -4.957 -1.459 1.00 0.00 H new ATOM 0 HB ILE A 26 2.326 -2.221 -1.599 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.698 -2.885 -3.925 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.711 -4.586 -3.505 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.643 -2.818 -2.220 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.306 -3.198 -0.514 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.340 -4.501 -1.726 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.525 -3.944 -4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.322 -4.443 -2.792 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.309 -2.715 -3.220 1.00 0.00 H new ATOM 403 N CYS A 27 2.844 -6.058 0.136 1.00 0.00 N ATOM 404 CA CYS A 27 3.673 -6.732 1.171 1.00 0.00 C ATOM 405 C CYS A 27 5.036 -7.084 0.577 1.00 0.00 C ATOM 406 O CYS A 27 5.374 -6.675 -0.516 1.00 0.00 O ATOM 407 CB CYS A 27 2.973 -8.015 1.628 1.00 0.00 C ATOM 408 SG CYS A 27 1.389 -7.600 2.396 1.00 0.00 S ATOM 0 H CYS A 27 2.521 -6.660 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 27 3.806 -6.065 2.023 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.814 -8.677 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.603 -8.552 2.337 1.00 0.00 H new ATOM 413 N SER A 28 5.819 -7.844 1.288 1.00 0.00 N ATOM 414 CA SER A 28 7.159 -8.235 0.770 1.00 0.00 C ATOM 415 C SER A 28 7.058 -9.616 0.132 1.00 0.00 C ATOM 416 O SER A 28 7.936 -10.443 0.263 1.00 0.00 O ATOM 417 CB SER A 28 8.145 -8.294 1.927 1.00 0.00 C ATOM 418 OG SER A 28 9.371 -7.689 1.537 1.00 0.00 O ATOM 0 H SER A 28 5.588 -8.213 2.210 1.00 0.00 H new ATOM 0 HA SER A 28 7.499 -7.507 0.033 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.734 -7.780 2.796 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.316 -9.330 2.221 1.00 0.00 H new ATOM 0 HG SER A 28 10.006 -7.726 2.283 1.00 0.00 H new ATOM 424 N ILE A 29 5.979 -9.864 -0.549 1.00 0.00 N ATOM 425 CA ILE A 29 5.770 -11.173 -1.205 1.00 0.00 C ATOM 426 C ILE A 29 6.240 -12.295 -0.278 1.00 0.00 C ATOM 427 O ILE A 29 6.645 -13.354 -0.715 1.00 0.00 O ATOM 428 CB ILE A 29 6.515 -11.194 -2.541 1.00 0.00 C ATOM 429 CG1 ILE A 29 7.968 -11.655 -2.362 1.00 0.00 C ATOM 430 CG2 ILE A 29 6.508 -9.790 -3.149 1.00 0.00 C ATOM 431 CD1 ILE A 29 8.162 -13.007 -3.052 1.00 0.00 C ATOM 0 H ILE A 29 5.218 -9.197 -0.679 1.00 0.00 H new ATOM 0 HA ILE A 29 4.710 -11.329 -1.405 1.00 0.00 H new ATOM 0 HB ILE A 29 6.008 -11.897 -3.201 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.650 -10.917 -2.785 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.207 -11.738 -1.302 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.039 -9.803 -4.101 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.479 -9.469 -3.311 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.001 -9.096 -2.468 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.194 -13.335 -2.926 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.490 -13.742 -2.608 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.940 -12.908 -4.115 1.00 0.00 H new ATOM 443 N MET A 30 6.173 -12.066 1.004 1.00 0.00 N ATOM 444 CA MET A 30 6.597 -13.106 1.978 1.00 0.00 C ATOM 445 C MET A 30 5.723 -13.003 3.231 1.00 0.00 C ATOM 446 O MET A 30 6.022 -13.577 4.259 1.00 0.00 O ATOM 447 CB MET A 30 8.065 -12.891 2.351 1.00 0.00 C ATOM 448 CG MET A 30 8.891 -14.086 1.871 1.00 0.00 C ATOM 449 SD MET A 30 8.960 -15.333 3.180 1.00 0.00 S ATOM 450 CE MET A 30 9.428 -16.734 2.135 1.00 0.00 C ATOM 0 H MET A 30 5.840 -11.196 1.420 1.00 0.00 H new ATOM 0 HA MET A 30 6.484 -14.095 1.534 1.00 0.00 H new ATOM 0 HB2 MET A 30 8.436 -11.972 1.897 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.164 -12.776 3.430 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.447 -14.511 0.971 1.00 0.00 H new ATOM 0 HG3 MET A 30 9.898 -13.764 1.607 1.00 0.00 H new ATOM 0 HE1 MET A 30 9.528 -17.629 2.749 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.660 -16.897 1.379 1.00 0.00 H new ATOM 0 HE3 MET A 30 10.379 -16.522 1.646 1.00 0.00 H new ATOM 460 N GLY A 31 4.639 -12.275 3.151 1.00 0.00 N ATOM 461 CA GLY A 31 3.740 -12.137 4.333 1.00 0.00 C ATOM 462 C GLY A 31 4.426 -11.292 5.408 1.00 0.00 C ATOM 463 O GLY A 31 4.276 -11.534 6.588 1.00 0.00 O ATOM 0 H GLY A 31 4.338 -11.770 2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.801 -11.671 4.035 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.495 -13.121 4.732 1.00 0.00 H new ATOM 467 N THR A 32 5.178 -10.303 5.008 1.00 0.00 N ATOM 468 CA THR A 32 5.872 -9.448 6.010 1.00 0.00 C ATOM 469 C THR A 32 5.958 -8.010 5.492 1.00 0.00 C ATOM 470 O THR A 32 5.872 -7.758 4.307 1.00 0.00 O ATOM 471 CB THR A 32 7.283 -9.989 6.241 1.00 0.00 C ATOM 472 OG1 THR A 32 7.557 -11.013 5.294 1.00 0.00 O ATOM 473 CG2 THR A 32 7.390 -10.560 7.655 1.00 0.00 C ATOM 0 H THR A 32 5.341 -10.051 4.033 1.00 0.00 H new ATOM 0 HA THR A 32 5.314 -9.460 6.946 1.00 0.00 H new ATOM 0 HB THR A 32 8.004 -9.180 6.123 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.462 -11.360 5.440 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.397 -10.945 7.817 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.181 -9.775 8.381 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.669 -11.368 7.777 1.00 0.00 H new ATOM 481 N ASN A 33 6.136 -7.065 6.376 1.00 0.00 N ATOM 482 CA ASN A 33 6.240 -5.641 5.945 1.00 0.00 C ATOM 483 C ASN A 33 5.034 -5.265 5.079 1.00 0.00 C ATOM 484 O ASN A 33 5.170 -4.601 4.070 1.00 0.00 O ATOM 485 CB ASN A 33 7.525 -5.447 5.138 1.00 0.00 C ATOM 486 CG ASN A 33 8.602 -4.835 6.035 1.00 0.00 C ATOM 487 OD1 ASN A 33 9.017 -5.438 7.005 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.076 -3.653 5.751 1.00 0.00 N ATOM 0 H ASN A 33 6.214 -7.219 7.381 1.00 0.00 H new ATOM 0 HA ASN A 33 6.259 -5.002 6.828 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.867 -6.403 4.742 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.336 -4.797 4.283 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.794 -3.236 6.343 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.728 -3.146 4.937 1.00 0.00 H new ATOM 495 N CYS A 34 3.856 -5.672 5.465 1.00 0.00 N ATOM 496 CA CYS A 34 2.648 -5.321 4.663 1.00 0.00 C ATOM 497 C CYS A 34 2.289 -3.861 4.925 1.00 0.00 C ATOM 498 O CYS A 34 2.152 -3.443 6.057 1.00 0.00 O ATOM 499 CB CYS A 34 1.477 -6.214 5.076 1.00 0.00 C ATOM 500 SG CYS A 34 1.705 -7.865 4.373 1.00 0.00 S ATOM 0 H CYS A 34 3.677 -6.231 6.299 1.00 0.00 H new ATOM 0 HA CYS A 34 2.855 -5.470 3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.417 -6.274 6.163 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.537 -5.785 4.728 1.00 0.00 H new ATOM 505 N GLU A 35 2.139 -3.073 3.894 1.00 0.00 N ATOM 506 CA GLU A 35 1.796 -1.646 4.109 1.00 0.00 C ATOM 507 C GLU A 35 1.131 -1.062 2.857 1.00 0.00 C ATOM 508 O GLU A 35 1.436 -1.443 1.744 1.00 0.00 O ATOM 509 CB GLU A 35 3.074 -0.852 4.411 1.00 0.00 C ATOM 510 CG GLU A 35 4.080 -1.742 5.143 1.00 0.00 C ATOM 511 CD GLU A 35 5.396 -0.985 5.325 1.00 0.00 C ATOM 512 OE1 GLU A 35 5.851 -0.389 4.362 1.00 0.00 O ATOM 513 OE2 GLU A 35 5.925 -1.013 6.423 1.00 0.00 O ATOM 0 H GLU A 35 2.239 -3.357 2.920 1.00 0.00 H new ATOM 0 HA GLU A 35 1.104 -1.576 4.948 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.510 -0.482 3.483 1.00 0.00 H new ATOM 0 HB3 GLU A 35 2.835 0.019 5.021 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.681 -2.037 6.114 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.251 -2.658 4.577 1.00 0.00 H new ATOM 520 N CYS A 36 0.239 -0.120 3.034 1.00 0.00 N ATOM 521 CA CYS A 36 -0.427 0.511 1.864 1.00 0.00 C ATOM 522 C CYS A 36 0.557 1.478 1.217 1.00 0.00 C ATOM 523 O CYS A 36 1.024 2.415 1.848 1.00 0.00 O ATOM 524 CB CYS A 36 -1.666 1.286 2.322 1.00 0.00 C ATOM 525 SG CYS A 36 -3.045 0.144 2.585 1.00 0.00 S ATOM 0 H CYS A 36 -0.055 0.237 3.943 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.733 -0.258 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.448 1.825 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.937 2.031 1.574 1.00 0.00 H new ATOM 530 N LYS A 37 0.879 1.245 -0.030 1.00 0.00 N ATOM 531 CA LYS A 37 1.836 2.123 -0.748 1.00 0.00 C ATOM 532 C LYS A 37 1.121 2.791 -1.928 1.00 0.00 C ATOM 533 O LYS A 37 0.208 2.224 -2.497 1.00 0.00 O ATOM 534 CB LYS A 37 2.982 1.265 -1.280 1.00 0.00 C ATOM 535 CG LYS A 37 3.970 0.968 -0.152 1.00 0.00 C ATOM 536 CD LYS A 37 4.621 -0.395 -0.393 1.00 0.00 C ATOM 537 CE LYS A 37 6.009 -0.421 0.250 1.00 0.00 C ATOM 538 NZ LYS A 37 6.522 -1.820 0.272 1.00 0.00 N ATOM 0 H LYS A 37 0.511 0.471 -0.584 1.00 0.00 H new ATOM 0 HA LYS A 37 2.220 2.887 -0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.592 0.333 -1.689 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.489 1.783 -2.094 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.733 1.745 -0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.455 0.973 0.808 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.999 -1.186 0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.701 -0.587 -1.463 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.692 0.219 -0.309 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.959 -0.025 1.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.465 -1.837 0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.874 -2.419 0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.585 -2.182 -0.701 1.00 0.00 H new ATOM 552 N PRO A 38 1.559 3.977 -2.259 1.00 0.00 N ATOM 553 CA PRO A 38 0.986 4.754 -3.367 1.00 0.00 C ATOM 554 C PRO A 38 1.497 4.240 -4.719 1.00 0.00 C ATOM 555 O PRO A 38 2.653 4.400 -5.058 1.00 0.00 O ATOM 556 CB PRO A 38 1.484 6.178 -3.103 1.00 0.00 C ATOM 557 CG PRO A 38 2.743 6.040 -2.217 1.00 0.00 C ATOM 558 CD PRO A 38 2.663 4.652 -1.555 1.00 0.00 C ATOM 0 HA PRO A 38 -0.101 4.686 -3.414 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.720 6.687 -4.038 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.719 6.771 -2.602 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.650 6.133 -2.815 1.00 0.00 H new ATOM 0 HG3 PRO A 38 2.775 6.827 -1.464 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.599 4.104 -1.665 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.464 4.732 -0.486 1.00 0.00 H new