USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 169 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 Set 1.1: A 24 THR OG1 : rot 180:sc= 0.12 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.122 X(o=0.24,f=0.12) USER MOD Set 2.1: A 12 CYS SG : rot -153:sc= -0.298 USER MOD Set 2.2: A 14 THR OG1 : rot 154:sc= 1.33 USER MOD Set 2.3: A 17 CYS SG : rot -170:sc= -2.2! USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.29 K(o=0.25,f=-8.6!) USER MOD Set 2.5: A 36 CYS SG : rot -15:sc= 1.12 USER MOD Single : A 20 SER OG : rot 120:sc= 1.27 USER MOD Single : A 22 HIS : no HE2:sc= -5.1! C(o=-5.1!,f=-5.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0103 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0761 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 2.961 3.365 -1.610 1.00 0.00 N ATOM 151 CA CYS A 12 2.943 3.247 -0.168 1.00 0.00 C ATOM 152 C CYS A 12 4.229 2.613 0.370 1.00 0.00 C ATOM 153 O CYS A 12 5.075 2.161 -0.404 1.00 0.00 O ATOM 154 CB CYS A 12 1.737 2.400 0.193 1.00 0.00 C ATOM 155 SG CYS A 12 1.547 0.940 -0.873 1.00 0.00 S ATOM 0 HA CYS A 12 2.879 4.237 0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.825 2.076 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.837 3.012 0.125 1.00 0.00 H new ATOM 0 HG CYS A 12 0.292 0.604 -0.930 1.00 0.00 H new ATOM 160 N PRO A 13 4.394 2.577 1.707 1.00 0.00 N ATOM 161 CA PRO A 13 5.575 1.987 2.347 1.00 0.00 C ATOM 162 C PRO A 13 5.625 0.461 2.207 1.00 0.00 C ATOM 163 O PRO A 13 6.706 -0.120 2.110 1.00 0.00 O ATOM 164 CB PRO A 13 5.417 2.387 3.819 1.00 0.00 C ATOM 165 CG PRO A 13 3.958 2.589 4.000 1.00 0.00 C ATOM 166 CD PRO A 13 3.469 3.159 2.704 1.00 0.00 C ATOM 0 HA PRO A 13 6.500 2.338 1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.795 1.610 4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.974 3.297 4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.457 1.648 4.229 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.756 3.268 4.828 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.435 2.878 2.506 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.509 4.248 2.703 1.00 0.00 H new ATOM 174 N THR A 14 4.461 -0.180 2.241 1.00 0.00 N ATOM 175 CA THR A 14 4.368 -1.637 2.178 1.00 0.00 C ATOM 176 C THR A 14 5.040 -2.205 0.924 1.00 0.00 C ATOM 177 O THR A 14 4.701 -1.830 -0.193 1.00 0.00 O ATOM 178 CB THR A 14 2.897 -2.085 2.218 1.00 0.00 C ATOM 179 OG1 THR A 14 2.226 -1.445 3.312 1.00 0.00 O ATOM 180 CG2 THR A 14 2.787 -3.592 2.362 1.00 0.00 C ATOM 0 H THR A 14 3.559 0.292 2.313 1.00 0.00 H new ATOM 0 HA THR A 14 4.895 -2.026 3.049 1.00 0.00 H new ATOM 0 HB THR A 14 2.427 -1.796 1.278 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.269 -1.374 3.113 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.736 -3.879 2.387 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.275 -4.075 1.515 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.271 -3.905 3.287 1.00 0.00 H new ATOM 188 N PRO A 15 6.058 -3.063 1.106 1.00 0.00 N ATOM 189 CA PRO A 15 6.845 -3.620 -0.003 1.00 0.00 C ATOM 190 C PRO A 15 6.025 -4.514 -0.935 1.00 0.00 C ATOM 191 O PRO A 15 6.170 -4.444 -2.154 1.00 0.00 O ATOM 192 CB PRO A 15 7.930 -4.443 0.701 1.00 0.00 C ATOM 193 CG PRO A 15 7.995 -3.893 2.080 1.00 0.00 C ATOM 194 CD PRO A 15 6.593 -3.478 2.413 1.00 0.00 C ATOM 0 HA PRO A 15 7.232 -2.830 -0.647 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.677 -5.503 0.710 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.890 -4.348 0.193 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.360 -4.641 2.784 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.678 -3.045 2.132 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.019 -4.299 2.843 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.573 -2.662 3.136 1.00 0.00 H new ATOM 202 N GLY A 16 5.205 -5.386 -0.356 1.00 0.00 N ATOM 203 CA GLY A 16 4.439 -6.330 -1.152 1.00 0.00 C ATOM 204 C GLY A 16 3.198 -5.713 -1.767 1.00 0.00 C ATOM 205 O GLY A 16 2.619 -6.260 -2.707 1.00 0.00 O ATOM 0 H GLY A 16 5.057 -5.456 0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.073 -6.727 -1.945 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.147 -7.173 -0.526 1.00 0.00 H new ATOM 209 N CYS A 17 2.819 -4.551 -1.269 1.00 0.00 N ATOM 210 CA CYS A 17 1.676 -3.827 -1.790 1.00 0.00 C ATOM 211 C CYS A 17 2.109 -2.946 -2.959 1.00 0.00 C ATOM 212 O CYS A 17 3.284 -2.594 -3.076 1.00 0.00 O ATOM 213 CB CYS A 17 1.065 -2.996 -0.667 1.00 0.00 C ATOM 214 SG CYS A 17 -0.494 -2.158 -1.079 1.00 0.00 S ATOM 0 H CYS A 17 3.293 -4.085 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 17 0.924 -4.524 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.893 -3.646 0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.791 -2.245 -0.357 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.807 -1.331 -0.126 1.00 0.00 H new ATOM 219 N ASP A 18 1.183 -2.658 -3.860 1.00 0.00 N ATOM 220 CA ASP A 18 1.510 -1.896 -5.061 1.00 0.00 C ATOM 221 C ASP A 18 1.021 -0.454 -4.945 1.00 0.00 C ATOM 222 O ASP A 18 1.470 0.425 -5.680 1.00 0.00 O ATOM 223 CB ASP A 18 0.910 -2.559 -6.303 1.00 0.00 C ATOM 224 CG ASP A 18 -0.464 -2.028 -6.649 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.400 -2.197 -5.841 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.614 -1.432 -7.736 1.00 0.00 O ATOM 0 H ASP A 18 0.205 -2.937 -3.786 1.00 0.00 H new ATOM 0 HA ASP A 18 2.595 -1.883 -5.162 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.578 -2.403 -7.150 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.848 -3.635 -6.140 1.00 0.00 H new ATOM 231 N GLY A 19 0.129 -0.204 -3.998 1.00 0.00 N ATOM 232 CA GLY A 19 -0.345 1.148 -3.778 1.00 0.00 C ATOM 233 C GLY A 19 -1.698 1.418 -4.408 1.00 0.00 C ATOM 234 O GLY A 19 -2.258 2.500 -4.242 1.00 0.00 O ATOM 0 H GLY A 19 -0.274 -0.909 -3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.407 1.334 -2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.383 1.851 -4.182 1.00 0.00 H new ATOM 238 N SER A 20 -2.253 0.429 -5.084 1.00 0.00 N ATOM 239 CA SER A 20 -3.572 0.573 -5.672 1.00 0.00 C ATOM 240 C SER A 20 -4.604 -0.191 -4.850 1.00 0.00 C ATOM 241 O SER A 20 -4.267 -1.142 -4.144 1.00 0.00 O ATOM 242 CB SER A 20 -3.567 0.085 -7.120 1.00 0.00 C ATOM 243 OG SER A 20 -2.359 0.449 -7.770 1.00 0.00 O ATOM 0 H SER A 20 -1.814 -0.478 -5.239 1.00 0.00 H new ATOM 0 HA SER A 20 -3.842 1.629 -5.668 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.686 -0.998 -7.144 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.416 0.511 -7.655 1.00 0.00 H new ATOM 0 HG SER A 20 -1.893 -0.359 -8.070 1.00 0.00 H new ATOM 249 N GLY A 21 -5.839 0.277 -4.887 1.00 0.00 N ATOM 250 CA GLY A 21 -6.894 -0.337 -4.109 1.00 0.00 C ATOM 251 C GLY A 21 -6.856 0.081 -2.653 1.00 0.00 C ATOM 252 O GLY A 21 -6.111 0.981 -2.280 1.00 0.00 O ATOM 0 H GLY A 21 -6.133 1.078 -5.446 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.860 -0.068 -4.536 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.807 -1.421 -4.175 1.00 0.00 H new ATOM 256 N HIS A 22 -7.641 -0.603 -1.835 1.00 0.00 N ATOM 257 CA HIS A 22 -7.684 -0.397 -0.386 1.00 0.00 C ATOM 258 C HIS A 22 -8.122 -1.676 0.303 1.00 0.00 C ATOM 259 O HIS A 22 -8.860 -2.470 -0.271 1.00 0.00 O ATOM 260 CB HIS A 22 -8.644 0.734 0.021 1.00 0.00 C ATOM 261 CG HIS A 22 -8.005 2.072 0.265 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.105 2.726 1.474 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.284 2.893 -0.535 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.480 3.883 1.406 1.00 0.00 C ATOM 265 NE2 HIS A 22 -6.972 4.013 0.199 1.00 0.00 N ATOM 0 H HIS A 22 -8.279 -1.330 -2.160 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.678 -0.114 -0.077 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.395 0.847 -0.761 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.170 0.432 0.927 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.590 2.368 2.297 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.005 2.703 -1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.398 4.604 2.206 1.00 0.00 H new ATOM 274 N ILE A 23 -7.750 -1.819 1.566 1.00 0.00 N ATOM 275 CA ILE A 23 -8.181 -2.961 2.362 1.00 0.00 C ATOM 276 C ILE A 23 -9.687 -2.876 2.632 1.00 0.00 C ATOM 277 O ILE A 23 -10.355 -3.884 2.866 1.00 0.00 O ATOM 278 CB ILE A 23 -7.376 -3.052 3.691 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.599 -4.371 3.759 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.269 -2.903 4.918 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.380 -5.578 3.284 1.00 0.00 C ATOM 0 H ILE A 23 -7.151 -1.160 2.063 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.983 -3.872 1.797 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.672 -2.220 3.697 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.695 -4.278 3.158 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.282 -4.540 4.788 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.662 -2.973 5.821 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.767 -1.934 4.890 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.018 -3.695 4.922 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.758 -6.469 3.365 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.271 -5.700 3.900 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.675 -5.435 2.244 1.00 0.00 H new ATOM 293 N THR A 24 -10.220 -1.664 2.540 1.00 0.00 N ATOM 294 CA THR A 24 -11.642 -1.431 2.725 1.00 0.00 C ATOM 295 C THR A 24 -12.425 -1.744 1.444 1.00 0.00 C ATOM 296 O THR A 24 -13.649 -1.858 1.472 1.00 0.00 O ATOM 297 CB THR A 24 -11.916 0.028 3.161 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.261 0.161 3.634 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.683 0.994 2.013 1.00 0.00 C ATOM 0 H THR A 24 -9.681 -0.822 2.336 1.00 0.00 H new ATOM 0 HA THR A 24 -11.980 -2.102 3.515 1.00 0.00 H new ATOM 0 HB THR A 24 -11.223 0.271 3.966 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.421 1.088 3.908 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.883 2.012 2.348 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.648 0.919 1.678 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.350 0.746 1.188 1.00 0.00 H new ATOM 307 N GLY A 25 -11.702 -1.925 0.335 1.00 0.00 N ATOM 308 CA GLY A 25 -12.334 -2.256 -0.935 1.00 0.00 C ATOM 309 C GLY A 25 -13.326 -1.197 -1.385 1.00 0.00 C ATOM 310 O GLY A 25 -14.380 -1.517 -1.935 1.00 0.00 O ATOM 0 H GLY A 25 -10.686 -1.847 0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.566 -2.377 -1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.846 -3.214 -0.843 1.00 0.00 H new ATOM 314 N ASN A 26 -13.017 0.059 -1.085 1.00 0.00 N ATOM 315 CA ASN A 26 -13.930 1.161 -1.371 1.00 0.00 C ATOM 316 C ASN A 26 -13.249 2.267 -2.168 1.00 0.00 C ATOM 317 O ASN A 26 -13.848 3.309 -2.420 1.00 0.00 O ATOM 318 CB ASN A 26 -14.464 1.753 -0.063 1.00 0.00 C ATOM 319 CG ASN A 26 -15.742 1.103 0.407 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.756 1.114 -0.290 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.709 0.541 1.602 1.00 0.00 N ATOM 0 H ASN A 26 -12.141 0.340 -0.644 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.749 0.757 -1.967 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.705 1.648 0.712 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.636 2.821 -0.199 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.545 0.094 1.979 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.848 0.554 2.148 1.00 0.00 H new ATOM 328 N TYR A 27 -11.975 2.087 -2.482 1.00 0.00 N ATOM 329 CA TYR A 27 -11.210 3.126 -3.153 1.00 0.00 C ATOM 330 C TYR A 27 -10.557 2.597 -4.426 1.00 0.00 C ATOM 331 O TYR A 27 -10.757 1.440 -4.810 1.00 0.00 O ATOM 332 CB TYR A 27 -10.138 3.671 -2.212 1.00 0.00 C ATOM 333 CG TYR A 27 -10.678 4.551 -1.104 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.239 3.998 0.044 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.625 5.936 -1.203 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.730 4.799 1.054 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.116 6.743 -0.196 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.667 6.169 0.929 1.00 0.00 C ATOM 339 OH TYR A 27 -12.153 6.970 1.937 1.00 0.00 O ATOM 0 H TYR A 27 -11.451 1.235 -2.284 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.896 3.926 -3.429 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.600 2.834 -1.767 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.414 4.241 -2.794 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.291 2.924 0.145 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.192 6.389 -2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.162 4.354 1.938 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.068 7.818 -0.290 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.032 7.912 1.694 1.00 0.00 H new ATOM 349 N ALA A 28 -9.766 3.443 -5.067 1.00 0.00 N ATOM 350 CA ALA A 28 -9.082 3.070 -6.296 1.00 0.00 C ATOM 351 C ALA A 28 -7.588 2.890 -6.057 1.00 0.00 C ATOM 352 O ALA A 28 -6.961 2.016 -6.653 1.00 0.00 O ATOM 353 CB ALA A 28 -9.323 4.117 -7.372 1.00 0.00 C ATOM 0 H ALA A 28 -9.581 4.396 -4.755 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.488 2.117 -6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.806 3.825 -8.286 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.392 4.196 -7.570 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.944 5.081 -7.033 1.00 0.00 H new ATOM 359 N SER A 29 -7.021 3.716 -5.182 1.00 0.00 N ATOM 360 CA SER A 29 -5.592 3.650 -4.884 1.00 0.00 C ATOM 361 C SER A 29 -5.262 4.407 -3.599 1.00 0.00 C ATOM 362 O SER A 29 -6.124 5.059 -3.009 1.00 0.00 O ATOM 363 CB SER A 29 -4.777 4.220 -6.051 1.00 0.00 C ATOM 364 OG SER A 29 -5.599 4.937 -6.961 1.00 0.00 O ATOM 0 H SER A 29 -7.527 4.437 -4.668 1.00 0.00 H new ATOM 0 HA SER A 29 -5.327 2.602 -4.742 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.999 4.879 -5.665 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.275 3.408 -6.576 1.00 0.00 H new ATOM 0 HG SER A 29 -5.049 5.288 -7.692 1.00 0.00 H new ATOM 370 N HIS A 30 -4.011 4.301 -3.167 1.00 0.00 N ATOM 371 CA HIS A 30 -3.532 4.987 -1.976 1.00 0.00 C ATOM 372 C HIS A 30 -2.044 5.312 -2.129 1.00 0.00 C ATOM 373 O HIS A 30 -1.492 5.179 -3.221 1.00 0.00 O ATOM 374 CB HIS A 30 -3.772 4.134 -0.727 1.00 0.00 C ATOM 375 CG HIS A 30 -3.164 2.770 -0.787 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.748 1.686 -1.415 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.986 2.321 -0.290 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.923 0.639 -1.283 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.858 0.986 -0.612 1.00 0.00 N ATOM 0 H HIS A 30 -3.301 3.737 -3.634 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.087 5.918 -1.859 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.372 4.660 0.140 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.846 4.034 -0.571 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.648 1.684 -1.894 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.269 2.909 0.264 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.112 -0.350 -1.675 1.00 0.00 H new ATOM 387 N ARG A 31 -1.388 5.702 -1.040 1.00 0.00 N ATOM 388 CA ARG A 31 0.034 6.030 -1.094 1.00 0.00 C ATOM 389 C ARG A 31 0.689 5.881 0.275 1.00 0.00 C ATOM 390 O ARG A 31 1.835 6.278 0.474 1.00 0.00 O ATOM 391 CB ARG A 31 0.236 7.456 -1.619 1.00 0.00 C ATOM 392 CG ARG A 31 -0.492 8.520 -0.816 1.00 0.00 C ATOM 393 CD ARG A 31 -1.202 9.513 -1.721 1.00 0.00 C ATOM 394 NE ARG A 31 -0.279 10.483 -2.313 1.00 0.00 N ATOM 395 CZ ARG A 31 -0.459 11.802 -2.273 1.00 0.00 C ATOM 396 NH1 ARG A 31 -1.490 12.319 -1.614 1.00 0.00 N ATOM 397 NH2 ARG A 31 0.403 12.605 -2.878 1.00 0.00 N ATOM 0 H ARG A 31 -1.813 5.798 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 31 0.510 5.328 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.302 7.683 -1.621 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.102 7.502 -2.654 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.217 8.046 -0.155 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.219 9.049 -0.182 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.717 8.973 -2.516 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.964 10.042 -1.149 1.00 0.00 H new ATOM 0 HE ARG A 31 0.552 10.127 -2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.149 11.705 -1.135 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.623 13.330 -1.587 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.204 12.213 -3.374 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.266 13.615 -2.848 1.00 0.00 H new ATOM 411 N SER A 32 -0.040 5.293 1.211 1.00 0.00 N ATOM 412 CA SER A 32 0.474 5.075 2.554 1.00 0.00 C ATOM 413 C SER A 32 -0.182 3.837 3.161 1.00 0.00 C ATOM 414 O SER A 32 -1.086 3.258 2.556 1.00 0.00 O ATOM 415 CB SER A 32 0.218 6.311 3.422 1.00 0.00 C ATOM 416 OG SER A 32 -0.531 7.291 2.715 1.00 0.00 O ATOM 0 H SER A 32 -0.992 4.957 1.064 1.00 0.00 H new ATOM 0 HA SER A 32 1.550 4.910 2.508 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.320 6.020 4.324 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.169 6.737 3.742 1.00 0.00 H new ATOM 0 HG SER A 32 -0.681 8.068 3.293 1.00 0.00 H new ATOM 422 N LEU A 33 0.249 3.449 4.359 1.00 0.00 N ATOM 423 CA LEU A 33 -0.283 2.264 5.025 1.00 0.00 C ATOM 424 C LEU A 33 -1.648 2.537 5.650 1.00 0.00 C ATOM 425 O LEU A 33 -1.999 1.967 6.683 1.00 0.00 O ATOM 426 CB LEU A 33 0.686 1.803 6.111 1.00 0.00 C ATOM 427 CG LEU A 33 1.450 0.527 5.790 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.711 0.437 6.635 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.565 -0.690 6.014 1.00 0.00 C ATOM 0 H LEU A 33 0.968 3.941 4.890 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.401 1.484 4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.404 2.601 6.299 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.128 1.652 7.035 1.00 0.00 H new ATOM 0 HG LEU A 33 1.742 0.551 4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.246 -0.481 6.393 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.350 1.295 6.427 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.442 0.433 7.691 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.125 -1.595 5.780 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.245 -0.720 7.055 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.310 -0.628 5.367 1.00 0.00 H new ATOM 441 N SER A 34 -2.422 3.385 5.002 1.00 0.00 N ATOM 442 CA SER A 34 -3.752 3.724 5.468 1.00 0.00 C ATOM 443 C SER A 34 -4.779 2.748 4.913 1.00 0.00 C ATOM 444 O SER A 34 -5.826 2.510 5.519 1.00 0.00 O ATOM 445 CB SER A 34 -4.087 5.139 5.019 1.00 0.00 C ATOM 446 OG SER A 34 -2.970 5.732 4.370 1.00 0.00 O ATOM 0 H SER A 34 -2.148 3.857 4.140 1.00 0.00 H new ATOM 0 HA SER A 34 -3.777 3.664 6.556 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.941 5.120 4.342 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.377 5.741 5.880 1.00 0.00 H new ATOM 0 HG SER A 34 -3.201 6.641 4.086 1.00 0.00 H new ATOM 452 N GLY A 35 -4.483 2.201 3.742 1.00 0.00 N ATOM 453 CA GLY A 35 -5.407 1.297 3.101 1.00 0.00 C ATOM 454 C GLY A 35 -4.718 0.269 2.235 1.00 0.00 C ATOM 455 O GLY A 35 -5.220 -0.073 1.170 1.00 0.00 O ATOM 0 H GLY A 35 -3.619 2.369 3.227 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.996 0.787 3.863 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.104 1.871 2.490 1.00 0.00 H new ATOM 459 N CYS A 36 -3.591 -0.243 2.709 1.00 0.00 N ATOM 460 CA CYS A 36 -2.851 -1.274 1.992 1.00 0.00 C ATOM 461 C CYS A 36 -3.627 -2.594 1.977 1.00 0.00 C ATOM 462 O CYS A 36 -3.771 -3.246 3.010 1.00 0.00 O ATOM 463 CB CYS A 36 -1.489 -1.491 2.652 1.00 0.00 C ATOM 464 SG CYS A 36 -0.222 -0.281 2.166 1.00 0.00 S ATOM 0 H CYS A 36 -3.166 0.040 3.592 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.712 -0.940 0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.613 -1.455 3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.134 -2.491 2.405 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.614 0.353 1.101 1.00 0.00 H new ATOM 469 N PRO A 37 -4.107 -3.027 0.799 1.00 0.00 N ATOM 470 CA PRO A 37 -4.825 -4.294 0.662 1.00 0.00 C ATOM 471 C PRO A 37 -3.872 -5.484 0.710 1.00 0.00 C ATOM 472 O PRO A 37 -4.283 -6.625 0.923 1.00 0.00 O ATOM 473 CB PRO A 37 -5.485 -4.177 -0.710 1.00 0.00 C ATOM 474 CG PRO A 37 -4.587 -3.280 -1.489 1.00 0.00 C ATOM 475 CD PRO A 37 -3.970 -2.331 -0.494 1.00 0.00 C ATOM 0 HA PRO A 37 -5.538 -4.464 1.469 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.581 -5.152 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.489 -3.760 -0.632 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.819 -3.854 -2.007 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.146 -2.736 -2.250 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.925 -2.130 -0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.485 -1.371 -0.486 1.00 0.00 H new ATOM 483 N ARG A 38 -2.585 -5.193 0.575 1.00 0.00 N ATOM 484 CA ARG A 38 -1.549 -6.212 0.645 1.00 0.00 C ATOM 485 C ARG A 38 -0.580 -5.897 1.780 1.00 0.00 C ATOM 486 O ARG A 38 0.621 -6.148 1.674 1.00 0.00 O ATOM 487 CB ARG A 38 -0.790 -6.292 -0.682 1.00 0.00 C ATOM 488 CG ARG A 38 -1.566 -6.986 -1.785 1.00 0.00 C ATOM 489 CD ARG A 38 -1.326 -6.320 -3.129 1.00 0.00 C ATOM 490 NE ARG A 38 -2.525 -6.331 -3.968 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.529 -6.060 -5.275 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.395 -5.767 -5.907 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.674 -6.101 -5.949 1.00 0.00 N ATOM 0 H ARG A 38 -2.232 -4.249 0.415 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.021 -7.175 0.838 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.536 -5.283 -1.007 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.150 -6.821 -0.522 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.270 -8.034 -1.837 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.631 -6.967 -1.552 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.003 -5.291 -2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.516 -6.832 -3.648 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.415 -6.561 -3.526 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.514 -5.748 -5.392 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.406 -5.561 -6.906 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.541 -6.338 -5.467 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.685 -5.895 -6.948 1.00 0.00 H new