USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=6 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+ -146:sc= 0.423 (180deg=0.062) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.106 USER MOD Single : A 13 LYS NZ :NH3+ -149:sc= -0.4 (180deg=-1.8!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0258 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= -0.0148 X(o=-0.015,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N CYS A 4 -10.229 2.889 6.984 1.00 0.00 N ATOM 70 CA CYS A 4 -9.108 2.653 6.036 1.00 0.00 C ATOM 71 C CYS A 4 -7.828 3.291 6.581 1.00 0.00 C ATOM 72 O CYS A 4 -7.804 3.818 7.675 1.00 0.00 O ATOM 73 CB CYS A 4 -9.460 3.269 4.692 1.00 0.00 C ATOM 74 SG CYS A 4 -9.985 4.981 4.932 1.00 0.00 S ATOM 0 HA CYS A 4 -8.945 1.582 5.917 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.598 3.232 4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.256 2.697 4.215 1.00 0.00 H new ATOM 79 N ILE A 5 -6.763 3.247 5.828 1.00 0.00 N ATOM 80 CA ILE A 5 -5.486 3.852 6.308 1.00 0.00 C ATOM 81 C ILE A 5 -5.011 4.903 5.305 1.00 0.00 C ATOM 82 O ILE A 5 -4.450 4.585 4.275 1.00 0.00 O ATOM 83 CB ILE A 5 -4.422 2.764 6.448 1.00 0.00 C ATOM 84 CG1 ILE A 5 -4.975 1.615 7.293 1.00 0.00 C ATOM 85 CG2 ILE A 5 -3.183 3.346 7.135 1.00 0.00 C ATOM 86 CD1 ILE A 5 -3.906 0.532 7.443 1.00 0.00 C ATOM 0 H ILE A 5 -6.721 2.819 4.903 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.652 4.322 7.277 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.151 2.393 5.459 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.275 1.983 8.274 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.866 1.199 6.822 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.424 2.570 7.235 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -2.787 4.166 6.536 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.455 3.717 8.123 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.300 -0.287 8.045 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.627 0.157 6.458 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.028 0.953 7.933 1.00 0.00 H new ATOM 98 N ALA A 6 -5.233 6.154 5.597 1.00 0.00 N ATOM 99 CA ALA A 6 -4.803 7.229 4.668 1.00 0.00 C ATOM 100 C ALA A 6 -3.346 7.599 4.941 1.00 0.00 C ATOM 101 O ALA A 6 -2.833 8.568 4.417 1.00 0.00 O ATOM 102 CB ALA A 6 -5.685 8.458 4.878 1.00 0.00 C ATOM 0 H ALA A 6 -5.697 6.477 6.446 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.897 6.877 3.641 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.373 9.250 4.198 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.725 8.198 4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.588 8.804 5.907 1.00 0.00 H new ATOM 108 N LYS A 7 -2.676 6.843 5.763 1.00 0.00 N ATOM 109 CA LYS A 7 -1.257 7.157 6.075 1.00 0.00 C ATOM 110 C LYS A 7 -0.350 6.618 4.967 1.00 0.00 C ATOM 111 O LYS A 7 -0.157 5.426 4.835 1.00 0.00 O ATOM 112 CB LYS A 7 -0.875 6.508 7.406 1.00 0.00 C ATOM 113 CG LYS A 7 0.034 7.452 8.194 1.00 0.00 C ATOM 114 CD LYS A 7 1.426 7.470 7.559 1.00 0.00 C ATOM 115 CE LYS A 7 2.004 6.054 7.555 1.00 0.00 C ATOM 116 NZ LYS A 7 3.476 6.117 7.784 1.00 0.00 N ATOM 0 H LYS A 7 -3.051 6.019 6.233 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.134 8.238 6.145 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.772 6.284 7.984 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.366 5.561 7.228 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.387 8.457 8.201 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.101 7.127 9.232 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.368 7.853 6.540 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.082 8.140 8.114 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.530 5.454 8.332 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.794 5.567 6.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.943 5.357 7.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.838 7.038 7.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.675 6.000 8.798 1.00 0.00 H new ATOM 130 N ASP A 8 0.218 7.488 4.175 1.00 0.00 N ATOM 131 CA ASP A 8 1.120 7.025 3.089 1.00 0.00 C ATOM 132 C ASP A 8 2.183 6.112 3.696 1.00 0.00 C ATOM 133 O ASP A 8 2.787 6.432 4.700 1.00 0.00 O ATOM 134 CB ASP A 8 1.794 8.232 2.433 1.00 0.00 C ATOM 135 CG ASP A 8 0.728 9.240 1.998 1.00 0.00 C ATOM 136 OD1 ASP A 8 -0.416 8.841 1.862 1.00 0.00 O ATOM 137 OD2 ASP A 8 1.076 10.394 1.809 1.00 0.00 O ATOM 0 H ASP A 8 0.094 8.499 4.236 1.00 0.00 H new ATOM 0 HA ASP A 8 0.549 6.483 2.335 1.00 0.00 H new ATOM 0 HB2 ASP A 8 2.487 8.699 3.133 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.379 7.911 1.571 1.00 0.00 H new ATOM 142 N TYR A 9 2.409 4.976 3.107 1.00 0.00 N ATOM 143 CA TYR A 9 3.422 4.046 3.666 1.00 0.00 C ATOM 144 C TYR A 9 2.993 3.669 5.081 1.00 0.00 C ATOM 145 O TYR A 9 3.762 3.740 6.019 1.00 0.00 O ATOM 146 CB TYR A 9 4.776 4.752 3.713 1.00 0.00 C ATOM 147 CG TYR A 9 5.520 4.516 2.421 1.00 0.00 C ATOM 148 CD1 TYR A 9 4.998 5.000 1.216 1.00 0.00 C ATOM 149 CD2 TYR A 9 6.733 3.816 2.428 1.00 0.00 C ATOM 150 CE1 TYR A 9 5.688 4.785 0.017 1.00 0.00 C ATOM 151 CE2 TYR A 9 7.424 3.602 1.230 1.00 0.00 C ATOM 152 CZ TYR A 9 6.901 4.086 0.024 1.00 0.00 C ATOM 153 OH TYR A 9 7.582 3.875 -1.158 1.00 0.00 O ATOM 0 H TYR A 9 1.937 4.651 2.263 1.00 0.00 H new ATOM 0 HA TYR A 9 3.504 3.152 3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 9 4.634 5.821 3.872 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.362 4.380 4.554 1.00 0.00 H new ATOM 0 HD1 TYR A 9 4.062 5.540 1.211 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.135 3.441 3.358 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.285 5.158 -0.913 1.00 0.00 H new ATOM 0 HE2 TYR A 9 8.360 3.064 1.235 1.00 0.00 H new ATOM 0 HH TYR A 9 8.405 3.375 -0.977 1.00 0.00 H new ATOM 163 N GLY A 10 1.757 3.284 5.242 1.00 0.00 N ATOM 164 CA GLY A 10 1.257 2.921 6.600 1.00 0.00 C ATOM 165 C GLY A 10 1.340 1.407 6.805 1.00 0.00 C ATOM 166 O GLY A 10 2.031 0.707 6.093 1.00 0.00 O ATOM 0 H GLY A 10 1.070 3.205 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.847 3.432 7.361 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.226 3.256 6.718 1.00 0.00 H new ATOM 170 N ARG A 11 0.633 0.901 7.778 1.00 0.00 N ATOM 171 CA ARG A 11 0.652 -0.566 8.041 1.00 0.00 C ATOM 172 C ARG A 11 -0.728 -1.140 7.722 1.00 0.00 C ATOM 173 O ARG A 11 -1.736 -0.627 8.163 1.00 0.00 O ATOM 174 CB ARG A 11 0.978 -0.817 9.514 1.00 0.00 C ATOM 175 CG ARG A 11 2.458 -0.532 9.768 1.00 0.00 C ATOM 176 CD ARG A 11 2.817 -0.949 11.196 1.00 0.00 C ATOM 177 NE ARG A 11 1.781 -0.438 12.137 1.00 0.00 N ATOM 178 CZ ARG A 11 2.138 0.111 13.266 1.00 0.00 C ATOM 179 NH1 ARG A 11 2.604 -0.629 14.232 1.00 0.00 N ATOM 180 NH2 ARG A 11 2.028 1.402 13.428 1.00 0.00 N ATOM 0 H ARG A 11 0.040 1.444 8.406 1.00 0.00 H new ATOM 0 HA ARG A 11 1.408 -1.045 7.419 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.361 -0.180 10.147 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.746 -1.849 9.778 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.073 -1.078 9.052 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.666 0.528 9.624 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.882 -2.035 11.264 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.796 -0.554 11.467 1.00 0.00 H new ATOM 0 HE ARG A 11 0.792 -0.517 11.899 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.690 -1.638 14.106 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.883 -0.200 15.114 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.663 1.982 12.672 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.307 1.831 14.310 1.00 0.00 H new ATOM 194 N CYS A 12 -0.789 -2.192 6.955 1.00 0.00 N ATOM 195 CA CYS A 12 -2.119 -2.773 6.614 1.00 0.00 C ATOM 196 C CYS A 12 -1.952 -4.222 6.156 1.00 0.00 C ATOM 197 O CYS A 12 -0.874 -4.781 6.203 1.00 0.00 O ATOM 198 CB CYS A 12 -2.740 -1.958 5.482 1.00 0.00 C ATOM 199 SG CYS A 12 -1.458 -1.556 4.270 1.00 0.00 S ATOM 0 H CYS A 12 0.016 -2.672 6.552 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.763 -2.747 7.493 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.542 -2.524 5.008 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.184 -1.044 5.876 1.00 0.00 H new ATOM 204 N LYS A 13 -3.017 -4.832 5.717 1.00 0.00 N ATOM 205 CA LYS A 13 -2.936 -6.241 5.255 1.00 0.00 C ATOM 206 C LYS A 13 -3.990 -6.483 4.173 1.00 0.00 C ATOM 207 O LYS A 13 -4.844 -5.653 3.929 1.00 0.00 O ATOM 208 CB LYS A 13 -3.197 -7.176 6.436 1.00 0.00 C ATOM 209 CG LYS A 13 -4.154 -6.502 7.422 1.00 0.00 C ATOM 210 CD LYS A 13 -4.321 -7.387 8.659 1.00 0.00 C ATOM 211 CE LYS A 13 -4.696 -6.519 9.863 1.00 0.00 C ATOM 212 NZ LYS A 13 -3.651 -5.475 10.069 1.00 0.00 N ATOM 0 H LYS A 13 -3.944 -4.411 5.659 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.944 -6.435 4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.624 -8.114 6.083 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.259 -7.421 6.934 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.767 -5.525 7.711 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.121 -6.334 6.949 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.094 -8.135 8.482 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.396 -7.926 8.861 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.666 -6.050 9.698 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.788 -7.137 10.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.582 -5.248 11.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.734 -5.830 9.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.908 -4.618 9.539 1.00 0.00 H new ATOM 226 N TRP A 14 -3.941 -7.614 3.525 1.00 0.00 N ATOM 227 CA TRP A 14 -4.943 -7.913 2.463 1.00 0.00 C ATOM 228 C TRP A 14 -6.206 -8.477 3.101 1.00 0.00 C ATOM 229 O TRP A 14 -7.217 -8.668 2.455 1.00 0.00 O ATOM 230 CB TRP A 14 -4.363 -8.940 1.500 1.00 0.00 C ATOM 231 CG TRP A 14 -2.989 -8.516 1.105 1.00 0.00 C ATOM 232 CD1 TRP A 14 -2.444 -7.302 1.351 1.00 0.00 C ATOM 233 CD2 TRP A 14 -1.973 -9.278 0.405 1.00 0.00 C ATOM 234 NE1 TRP A 14 -1.172 -7.275 0.837 1.00 0.00 N ATOM 235 CE2 TRP A 14 -0.835 -8.463 0.248 1.00 0.00 C ATOM 236 CE3 TRP A 14 -1.930 -10.581 -0.105 1.00 0.00 C ATOM 237 CZ2 TRP A 14 0.306 -8.909 -0.388 1.00 0.00 C ATOM 238 CZ3 TRP A 14 -0.773 -11.049 -0.755 1.00 0.00 C ATOM 239 CH2 TRP A 14 0.346 -10.212 -0.896 1.00 0.00 C ATOM 0 H TRP A 14 -3.249 -8.346 3.685 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.186 -6.998 1.922 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.333 -9.922 1.971 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.997 -9.029 0.618 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.931 -6.488 1.867 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -0.552 -6.466 0.888 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.787 -11.229 0.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.161 -8.257 -0.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.745 -12.055 -1.147 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.234 -10.573 -1.394 1.00 0.00 H new ATOM 250 N GLY A 15 -6.146 -8.747 4.367 1.00 0.00 N ATOM 251 CA GLY A 15 -7.333 -9.306 5.072 1.00 0.00 C ATOM 252 C GLY A 15 -7.783 -8.341 6.170 1.00 0.00 C ATOM 253 O GLY A 15 -8.567 -8.691 7.031 1.00 0.00 O ATOM 0 H GLY A 15 -5.323 -8.605 4.952 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.145 -9.470 4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.087 -10.276 5.505 1.00 0.00 H new ATOM 257 N GLY A 16 -7.298 -7.128 6.151 1.00 0.00 N ATOM 258 CA GLY A 16 -7.705 -6.152 7.198 1.00 0.00 C ATOM 259 C GLY A 16 -8.058 -4.813 6.546 1.00 0.00 C ATOM 260 O GLY A 16 -8.901 -4.736 5.675 1.00 0.00 O ATOM 0 H GLY A 16 -6.640 -6.774 5.457 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.562 -6.535 7.752 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.896 -6.016 7.916 1.00 0.00 H new ATOM 264 N THR A 17 -7.421 -3.756 6.969 1.00 0.00 N ATOM 265 CA THR A 17 -7.716 -2.417 6.385 1.00 0.00 C ATOM 266 C THR A 17 -6.790 -2.155 5.189 1.00 0.00 C ATOM 267 O THR A 17 -5.589 -2.297 5.301 1.00 0.00 O ATOM 268 CB THR A 17 -7.485 -1.349 7.448 1.00 0.00 C ATOM 269 OG1 THR A 17 -7.405 -1.964 8.726 1.00 0.00 O ATOM 270 CG2 THR A 17 -8.637 -0.344 7.431 1.00 0.00 C ATOM 0 H THR A 17 -6.706 -3.762 7.697 1.00 0.00 H new ATOM 0 HA THR A 17 -8.752 -2.387 6.048 1.00 0.00 H new ATOM 0 HB THR A 17 -6.552 -0.826 7.238 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.255 -1.279 9.410 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.467 0.417 8.193 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.692 0.129 6.451 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.574 -0.861 7.638 1.00 0.00 H new ATOM 278 N PRO A 18 -7.373 -1.777 4.076 1.00 0.00 N ATOM 279 CA PRO A 18 -6.616 -1.485 2.846 1.00 0.00 C ATOM 280 C PRO A 18 -5.971 -0.093 2.924 1.00 0.00 C ATOM 281 O PRO A 18 -4.922 0.077 3.511 1.00 0.00 O ATOM 282 CB PRO A 18 -7.681 -1.558 1.745 1.00 0.00 C ATOM 283 CG PRO A 18 -9.043 -1.314 2.439 1.00 0.00 C ATOM 284 CD PRO A 18 -8.834 -1.610 3.937 1.00 0.00 C ATOM 0 HA PRO A 18 -5.791 -2.176 2.671 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.497 -0.808 0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.665 -2.530 1.252 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.375 -0.287 2.290 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.813 -1.962 2.020 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -9.202 -0.794 4.559 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.368 -2.510 4.243 1.00 0.00 H new ATOM 292 N CYS A 19 -6.591 0.898 2.345 1.00 0.00 N ATOM 293 CA CYS A 19 -6.032 2.268 2.380 1.00 0.00 C ATOM 294 C CYS A 19 -7.182 3.260 2.200 1.00 0.00 C ATOM 295 O CYS A 19 -8.226 2.932 1.669 1.00 0.00 O ATOM 296 CB CYS A 19 -5.022 2.450 1.239 1.00 0.00 C ATOM 297 SG CYS A 19 -3.638 1.300 1.451 1.00 0.00 S ATOM 0 H CYS A 19 -7.474 0.809 1.843 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.526 2.438 3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.509 2.274 0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.655 3.476 1.227 1.00 0.00 H new ATOM 302 N CYS A 20 -6.992 4.464 2.632 1.00 0.00 N ATOM 303 CA CYS A 20 -8.050 5.499 2.495 1.00 0.00 C ATOM 304 C CYS A 20 -7.916 6.156 1.136 1.00 0.00 C ATOM 305 O CYS A 20 -8.693 5.935 0.229 1.00 0.00 O ATOM 306 CB CYS A 20 -7.844 6.593 3.541 1.00 0.00 C ATOM 307 SG CYS A 20 -8.250 5.975 5.192 1.00 0.00 S ATOM 0 H CYS A 20 -6.135 4.785 3.083 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.024 5.027 2.620 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.809 6.936 3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.470 7.453 3.304 1.00 0.00 H new ATOM 312 N ARG A 21 -6.929 6.992 1.019 1.00 0.00 N ATOM 313 CA ARG A 21 -6.698 7.727 -0.242 1.00 0.00 C ATOM 314 C ARG A 21 -6.994 6.837 -1.454 1.00 0.00 C ATOM 315 O ARG A 21 -7.356 7.316 -2.511 1.00 0.00 O ATOM 316 CB ARG A 21 -5.246 8.205 -0.302 1.00 0.00 C ATOM 317 CG ARG A 21 -5.205 9.622 -0.879 1.00 0.00 C ATOM 318 CD ARG A 21 -3.813 9.908 -1.445 1.00 0.00 C ATOM 319 NE ARG A 21 -3.773 11.299 -1.978 1.00 0.00 N ATOM 320 CZ ARG A 21 -2.819 11.660 -2.793 1.00 0.00 C ATOM 321 NH1 ARG A 21 -2.701 11.080 -3.957 1.00 0.00 N ATOM 322 NH2 ARG A 21 -1.986 12.602 -2.446 1.00 0.00 N ATOM 0 H ARG A 21 -6.261 7.199 1.761 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.370 8.585 -0.268 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.805 8.193 0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.654 7.530 -0.921 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.955 9.728 -1.662 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.449 10.348 -0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.059 9.783 -0.668 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.577 9.196 -2.236 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.492 11.970 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.354 10.345 -4.229 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.956 11.362 -4.594 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.080 13.057 -1.538 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.241 12.884 -3.083 1.00 0.00 H new ATOM 336 N GLY A 22 -6.834 5.552 -1.317 1.00 0.00 N ATOM 337 CA GLY A 22 -7.095 4.641 -2.467 1.00 0.00 C ATOM 338 C GLY A 22 -5.790 3.947 -2.852 1.00 0.00 C ATOM 339 O GLY A 22 -5.603 3.518 -3.974 1.00 0.00 O ATOM 0 H GLY A 22 -6.533 5.091 -0.458 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.850 3.902 -2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.487 5.205 -3.314 1.00 0.00 H new ATOM 343 N ARG A 23 -4.884 3.841 -1.920 1.00 0.00 N ATOM 344 CA ARG A 23 -3.580 3.186 -2.202 1.00 0.00 C ATOM 345 C ARG A 23 -3.758 1.662 -2.155 1.00 0.00 C ATOM 346 O ARG A 23 -4.854 1.156 -2.301 1.00 0.00 O ATOM 347 CB ARG A 23 -2.576 3.637 -1.141 1.00 0.00 C ATOM 348 CG ARG A 23 -2.258 5.122 -1.344 1.00 0.00 C ATOM 349 CD ARG A 23 -0.933 5.463 -0.658 1.00 0.00 C ATOM 350 NE ARG A 23 -1.184 5.799 0.771 1.00 0.00 N ATOM 351 CZ ARG A 23 -2.083 6.692 1.086 1.00 0.00 C ATOM 352 NH1 ARG A 23 -2.289 7.716 0.304 1.00 0.00 N ATOM 353 NH2 ARG A 23 -2.779 6.560 2.182 1.00 0.00 N ATOM 0 H ARG A 23 -4.994 4.184 -0.966 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.216 3.464 -3.191 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.985 3.474 -0.144 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.664 3.045 -1.212 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.197 5.349 -2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.060 5.735 -0.933 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.247 4.619 -0.729 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.457 6.304 -1.162 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.653 5.331 1.505 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.748 7.819 -0.554 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.992 8.413 0.551 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.621 5.759 2.793 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.481 7.258 2.427 1.00 0.00 H new ATOM 367 N GLY A 24 -2.699 0.924 -1.954 1.00 0.00 N ATOM 368 CA GLY A 24 -2.823 -0.560 -1.903 1.00 0.00 C ATOM 369 C GLY A 24 -1.763 -1.121 -0.960 1.00 0.00 C ATOM 370 O GLY A 24 -0.609 -0.742 -1.009 1.00 0.00 O ATOM 0 H GLY A 24 -1.754 1.285 -1.823 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.818 -0.842 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.699 -0.982 -2.901 1.00 0.00 H new ATOM 374 N CYS A 25 -2.146 -2.014 -0.098 1.00 0.00 N ATOM 375 CA CYS A 25 -1.165 -2.596 0.858 1.00 0.00 C ATOM 376 C CYS A 25 -0.197 -3.518 0.120 1.00 0.00 C ATOM 377 O CYS A 25 -0.514 -4.647 -0.198 1.00 0.00 O ATOM 378 CB CYS A 25 -1.908 -3.386 1.921 1.00 0.00 C ATOM 379 SG CYS A 25 -0.969 -3.342 3.464 1.00 0.00 S ATOM 0 H CYS A 25 -3.098 -2.369 -0.012 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.599 -1.790 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.902 -2.965 2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.045 -4.417 1.595 1.00 0.00 H new ATOM 384 N ILE A 26 0.985 -3.045 -0.146 1.00 0.00 N ATOM 385 CA ILE A 26 1.988 -3.881 -0.855 1.00 0.00 C ATOM 386 C ILE A 26 2.875 -4.573 0.190 1.00 0.00 C ATOM 387 O ILE A 26 3.426 -3.938 1.068 1.00 0.00 O ATOM 388 CB ILE A 26 2.820 -2.969 -1.781 1.00 0.00 C ATOM 389 CG1 ILE A 26 2.357 -3.162 -3.227 1.00 0.00 C ATOM 390 CG2 ILE A 26 4.314 -3.299 -1.685 1.00 0.00 C ATOM 391 CD1 ILE A 26 0.841 -2.970 -3.309 1.00 0.00 C ATOM 0 H ILE A 26 1.302 -2.107 0.099 1.00 0.00 H new ATOM 0 HA ILE A 26 1.507 -4.647 -1.463 1.00 0.00 H new ATOM 0 HB ILE A 26 2.673 -1.935 -1.468 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.860 -2.448 -3.879 1.00 0.00 H new ATOM 0 HG13 ILE A 26 2.627 -4.158 -3.576 1.00 0.00 H new ATOM 0 HG21 ILE A 26 4.875 -2.641 -2.348 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.653 -3.156 -0.659 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.477 -4.336 -1.979 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.512 -3.108 -4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.347 -3.701 -2.669 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.583 -1.964 -2.977 1.00 0.00 H new ATOM 403 N CYS A 27 3.014 -5.867 0.103 1.00 0.00 N ATOM 404 CA CYS A 27 3.862 -6.591 1.092 1.00 0.00 C ATOM 405 C CYS A 27 5.084 -7.179 0.387 1.00 0.00 C ATOM 406 O CYS A 27 5.361 -6.880 -0.758 1.00 0.00 O ATOM 407 CB CYS A 27 3.055 -7.727 1.722 1.00 0.00 C ATOM 408 SG CYS A 27 1.442 -7.104 2.252 1.00 0.00 S ATOM 0 H CYS A 27 2.578 -6.454 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 27 4.185 -5.894 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.925 -8.536 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.594 -8.141 2.574 1.00 0.00 H new ATOM 413 N SER A 28 5.812 -8.023 1.062 1.00 0.00 N ATOM 414 CA SER A 28 7.012 -8.648 0.440 1.00 0.00 C ATOM 415 C SER A 28 6.612 -9.990 -0.173 1.00 0.00 C ATOM 416 O SER A 28 7.431 -10.863 -0.376 1.00 0.00 O ATOM 417 CB SER A 28 8.075 -8.876 1.513 1.00 0.00 C ATOM 418 OG SER A 28 8.695 -7.639 1.833 1.00 0.00 O ATOM 0 H SER A 28 5.626 -8.309 2.023 1.00 0.00 H new ATOM 0 HA SER A 28 7.412 -7.994 -0.335 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.621 -9.309 2.404 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.820 -9.588 1.157 1.00 0.00 H new ATOM 0 HG SER A 28 9.376 -7.783 2.523 1.00 0.00 H new ATOM 424 N ILE A 29 5.350 -10.154 -0.465 1.00 0.00 N ATOM 425 CA ILE A 29 4.863 -11.421 -1.058 1.00 0.00 C ATOM 426 C ILE A 29 4.945 -12.543 -0.017 1.00 0.00 C ATOM 427 O ILE A 29 4.838 -13.711 -0.338 1.00 0.00 O ATOM 428 CB ILE A 29 5.688 -11.741 -2.304 1.00 0.00 C ATOM 429 CG1 ILE A 29 4.733 -12.172 -3.415 1.00 0.00 C ATOM 430 CG2 ILE A 29 6.708 -12.853 -2.033 1.00 0.00 C ATOM 431 CD1 ILE A 29 5.524 -12.782 -4.576 1.00 0.00 C ATOM 0 H ILE A 29 4.629 -9.449 -0.313 1.00 0.00 H new ATOM 0 HA ILE A 29 3.819 -11.324 -1.357 1.00 0.00 H new ATOM 0 HB ILE A 29 6.245 -10.852 -2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.018 -12.899 -3.030 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.159 -11.314 -3.766 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.277 -13.054 -2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.388 -12.538 -1.241 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.186 -13.758 -1.724 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.836 -13.087 -5.364 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.222 -12.043 -4.969 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.078 -13.651 -4.222 1.00 0.00 H new ATOM 443 N MET A 30 5.135 -12.195 1.225 1.00 0.00 N ATOM 444 CA MET A 30 5.225 -13.236 2.287 1.00 0.00 C ATOM 445 C MET A 30 4.458 -12.768 3.526 1.00 0.00 C ATOM 446 O MET A 30 4.516 -13.383 4.572 1.00 0.00 O ATOM 447 CB MET A 30 6.693 -13.463 2.654 1.00 0.00 C ATOM 448 CG MET A 30 7.218 -14.699 1.922 1.00 0.00 C ATOM 449 SD MET A 30 8.971 -14.927 2.306 1.00 0.00 S ATOM 450 CE MET A 30 9.141 -16.588 1.607 1.00 0.00 C ATOM 0 H MET A 30 5.232 -11.233 1.551 1.00 0.00 H new ATOM 0 HA MET A 30 4.792 -14.167 1.921 1.00 0.00 H new ATOM 0 HB2 MET A 30 7.285 -12.589 2.384 1.00 0.00 H new ATOM 0 HB3 MET A 30 6.793 -13.596 3.731 1.00 0.00 H new ATOM 0 HG2 MET A 30 6.651 -15.581 2.222 1.00 0.00 H new ATOM 0 HG3 MET A 30 7.082 -14.583 0.847 1.00 0.00 H new ATOM 0 HE1 MET A 30 10.167 -16.934 1.736 1.00 0.00 H new ATOM 0 HE2 MET A 30 8.461 -17.269 2.118 1.00 0.00 H new ATOM 0 HE3 MET A 30 8.898 -16.562 0.545 1.00 0.00 H new ATOM 460 N GLY A 31 3.738 -11.685 3.416 1.00 0.00 N ATOM 461 CA GLY A 31 2.969 -11.178 4.587 1.00 0.00 C ATOM 462 C GLY A 31 3.932 -10.861 5.732 1.00 0.00 C ATOM 463 O GLY A 31 3.611 -11.032 6.892 1.00 0.00 O ATOM 0 H GLY A 31 3.649 -11.129 2.565 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.411 -10.284 4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.240 -11.923 4.907 1.00 0.00 H new ATOM 467 N THR A 32 5.112 -10.400 5.417 1.00 0.00 N ATOM 468 CA THR A 32 6.093 -10.072 6.489 1.00 0.00 C ATOM 469 C THR A 32 6.002 -8.584 6.824 1.00 0.00 C ATOM 470 O THR A 32 5.720 -8.205 7.943 1.00 0.00 O ATOM 471 CB THR A 32 7.507 -10.403 6.005 1.00 0.00 C ATOM 472 OG1 THR A 32 7.472 -11.588 5.222 1.00 0.00 O ATOM 473 CG2 THR A 32 8.424 -10.611 7.210 1.00 0.00 C ATOM 0 H THR A 32 5.438 -10.237 4.465 1.00 0.00 H new ATOM 0 HA THR A 32 5.869 -10.658 7.380 1.00 0.00 H new ATOM 0 HB THR A 32 7.888 -9.580 5.401 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.376 -11.801 4.910 1.00 0.00 H new ATOM 0 HG21 THR A 32 9.431 -10.847 6.865 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.450 -9.701 7.809 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.047 -11.434 7.817 1.00 0.00 H new ATOM 481 N ASN A 33 6.237 -7.739 5.861 1.00 0.00 N ATOM 482 CA ASN A 33 6.165 -6.283 6.114 1.00 0.00 C ATOM 483 C ASN A 33 5.065 -5.664 5.247 1.00 0.00 C ATOM 484 O ASN A 33 5.332 -4.923 4.323 1.00 0.00 O ATOM 485 CB ASN A 33 7.511 -5.636 5.779 1.00 0.00 C ATOM 486 CG ASN A 33 8.635 -6.408 6.474 1.00 0.00 C ATOM 487 OD1 ASN A 33 8.924 -6.172 7.630 1.00 0.00 O ATOM 488 ND2 ASN A 33 9.286 -7.327 5.813 1.00 0.00 N ATOM 0 H ASN A 33 6.477 -8.001 4.905 1.00 0.00 H new ATOM 0 HA ASN A 33 5.934 -6.110 7.165 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.668 -5.636 4.700 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.517 -4.595 6.102 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.037 -7.847 6.267 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.043 -7.525 4.842 1.00 0.00 H new ATOM 495 N CYS A 34 3.829 -5.964 5.544 1.00 0.00 N ATOM 496 CA CYS A 34 2.707 -5.396 4.744 1.00 0.00 C ATOM 497 C CYS A 34 2.556 -3.907 5.056 1.00 0.00 C ATOM 498 O CYS A 34 2.491 -3.508 6.201 1.00 0.00 O ATOM 499 CB CYS A 34 1.409 -6.120 5.106 1.00 0.00 C ATOM 500 SG CYS A 34 1.307 -7.673 4.184 1.00 0.00 S ATOM 0 H CYS A 34 3.548 -6.579 6.308 1.00 0.00 H new ATOM 0 HA CYS A 34 2.918 -5.526 3.683 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.377 -6.318 6.177 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.551 -5.489 4.873 1.00 0.00 H new ATOM 505 N GLU A 35 2.489 -3.080 4.048 1.00 0.00 N ATOM 506 CA GLU A 35 2.334 -1.627 4.296 1.00 0.00 C ATOM 507 C GLU A 35 1.502 -0.996 3.179 1.00 0.00 C ATOM 508 O GLU A 35 1.473 -1.475 2.066 1.00 0.00 O ATOM 509 CB GLU A 35 3.707 -0.957 4.351 1.00 0.00 C ATOM 510 CG GLU A 35 4.299 -1.111 5.754 1.00 0.00 C ATOM 511 CD GLU A 35 5.717 -1.677 5.652 1.00 0.00 C ATOM 512 OE1 GLU A 35 5.851 -2.890 5.664 1.00 0.00 O ATOM 513 OE2 GLU A 35 6.644 -0.889 5.564 1.00 0.00 O ATOM 0 H GLU A 35 2.535 -3.352 3.066 1.00 0.00 H new ATOM 0 HA GLU A 35 1.826 -1.484 5.250 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.372 -1.407 3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.618 0.099 4.097 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.317 -0.146 6.260 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.674 -1.773 6.353 1.00 0.00 H new ATOM 520 N CYS A 36 0.826 0.077 3.476 1.00 0.00 N ATOM 521 CA CYS A 36 -0.011 0.754 2.444 1.00 0.00 C ATOM 522 C CYS A 36 0.859 1.718 1.635 1.00 0.00 C ATOM 523 O CYS A 36 1.391 2.680 2.161 1.00 0.00 O ATOM 524 CB CYS A 36 -1.132 1.532 3.138 1.00 0.00 C ATOM 525 SG CYS A 36 -2.065 2.482 1.912 1.00 0.00 S ATOM 0 H CYS A 36 0.816 0.518 4.395 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.443 0.011 1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.796 0.843 3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.712 2.202 3.889 1.00 0.00 H new ATOM 530 N LYS A 37 1.009 1.465 0.359 1.00 0.00 N ATOM 531 CA LYS A 37 1.839 2.350 -0.501 1.00 0.00 C ATOM 532 C LYS A 37 0.986 2.841 -1.675 1.00 0.00 C ATOM 533 O LYS A 37 0.016 2.210 -2.029 1.00 0.00 O ATOM 534 CB LYS A 37 3.028 1.553 -1.033 1.00 0.00 C ATOM 535 CG LYS A 37 4.199 1.658 -0.053 1.00 0.00 C ATOM 536 CD LYS A 37 5.519 1.541 -0.819 1.00 0.00 C ATOM 537 CE LYS A 37 5.500 0.278 -1.682 1.00 0.00 C ATOM 538 NZ LYS A 37 6.876 0.000 -2.186 1.00 0.00 N ATOM 0 H LYS A 37 0.585 0.673 -0.125 1.00 0.00 H new ATOM 0 HA LYS A 37 2.199 3.203 0.074 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.747 0.509 -1.168 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.324 1.933 -2.011 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.158 2.609 0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.131 0.870 0.697 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.667 2.420 -1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.355 1.504 -0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.137 -0.568 -1.099 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.814 0.407 -2.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.864 -0.859 -2.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.206 0.805 -2.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.519 -0.140 -1.381 1.00 0.00 H new ATOM 552 N PRO A 38 1.371 3.952 -2.245 1.00 0.00 N ATOM 553 CA PRO A 38 0.643 4.552 -3.376 1.00 0.00 C ATOM 554 C PRO A 38 0.855 3.745 -4.661 1.00 0.00 C ATOM 555 O PRO A 38 1.728 2.903 -4.742 1.00 0.00 O ATOM 556 CB PRO A 38 1.238 5.958 -3.486 1.00 0.00 C ATOM 557 CG PRO A 38 2.621 5.897 -2.798 1.00 0.00 C ATOM 558 CD PRO A 38 2.569 4.701 -1.828 1.00 0.00 C ATOM 0 HA PRO A 38 -0.436 4.568 -3.225 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.335 6.259 -4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.594 6.692 -3.001 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.415 5.767 -3.533 1.00 0.00 H new ATOM 0 HG3 PRO A 38 2.830 6.823 -2.263 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.468 4.089 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.492 5.031 -0.792 1.00 0.00 H new