USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=11 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= 0.477 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.517 K(o=0.99,f=0.4) USER MOD Set 2.1: A 12 CYS SG : rot -164:sc= -0.0118 USER MOD Set 2.2: A 14 THR OG1 : rot 113:sc= 1.07 USER MOD Set 2.3: A 17 CYS SG : rot 179:sc= 0.244 USER MOD Set 2.4: A 30 HIS : no HE2:sc= 1.18 K(o=3.2,f=-6.7!) USER MOD Set 2.5: A 36 CYS SG : rot -13:sc= 0.712 USER MOD Single : A 20 SER OG : rot 108:sc= 1.19 USER MOD Single : A 22 HIS : no HD1:sc= -5.89! C(o=-5.9!,f=-6.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.293 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.492 3.352 -1.723 1.00 0.00 N ATOM 151 CA CYS A 12 3.133 3.306 -0.323 1.00 0.00 C ATOM 152 C CYS A 12 4.235 2.610 0.491 1.00 0.00 C ATOM 153 O CYS A 12 5.212 2.110 -0.081 1.00 0.00 O ATOM 154 CB CYS A 12 1.811 2.564 -0.191 1.00 0.00 C ATOM 155 SG CYS A 12 1.627 1.181 -1.354 1.00 0.00 S ATOM 0 HA CYS A 12 3.025 4.318 0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.718 2.185 0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.993 3.268 -0.346 1.00 0.00 H new ATOM 0 HG CYS A 12 0.378 0.826 -1.412 1.00 0.00 H new ATOM 160 N PRO A 13 4.123 2.618 1.832 1.00 0.00 N ATOM 161 CA PRO A 13 5.139 2.038 2.725 1.00 0.00 C ATOM 162 C PRO A 13 5.383 0.548 2.483 1.00 0.00 C ATOM 163 O PRO A 13 6.510 0.073 2.625 1.00 0.00 O ATOM 164 CB PRO A 13 4.551 2.251 4.123 1.00 0.00 C ATOM 165 CG PRO A 13 3.612 3.391 3.975 1.00 0.00 C ATOM 166 CD PRO A 13 3.047 3.279 2.593 1.00 0.00 C ATOM 0 HA PRO A 13 6.110 2.507 2.568 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.035 1.358 4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.332 2.475 4.850 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.822 3.347 4.725 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.127 4.342 4.111 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.129 2.692 2.582 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.805 4.257 2.178 1.00 0.00 H new ATOM 174 N THR A 14 4.317 -0.195 2.211 1.00 0.00 N ATOM 175 CA THR A 14 4.404 -1.643 2.053 1.00 0.00 C ATOM 176 C THR A 14 5.158 -2.036 0.782 1.00 0.00 C ATOM 177 O THR A 14 4.728 -1.729 -0.332 1.00 0.00 O ATOM 178 CB THR A 14 3.002 -2.278 2.033 1.00 0.00 C ATOM 179 OG1 THR A 14 2.209 -1.725 3.088 1.00 0.00 O ATOM 180 CG2 THR A 14 3.080 -3.789 2.190 1.00 0.00 C ATOM 0 H THR A 14 3.377 0.183 2.095 1.00 0.00 H new ATOM 0 HA THR A 14 4.961 -2.019 2.911 1.00 0.00 H new ATOM 0 HB THR A 14 2.542 -2.059 1.070 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.480 -1.194 2.705 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.074 -4.209 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.664 -4.210 1.372 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.558 -4.032 3.139 1.00 0.00 H new ATOM 188 N PRO A 15 6.312 -2.706 0.939 1.00 0.00 N ATOM 189 CA PRO A 15 7.153 -3.130 -0.185 1.00 0.00 C ATOM 190 C PRO A 15 6.482 -4.199 -1.044 1.00 0.00 C ATOM 191 O PRO A 15 6.740 -4.292 -2.244 1.00 0.00 O ATOM 192 CB PRO A 15 8.403 -3.706 0.491 1.00 0.00 C ATOM 193 CG PRO A 15 8.378 -3.155 1.870 1.00 0.00 C ATOM 194 CD PRO A 15 6.927 -3.045 2.229 1.00 0.00 C ATOM 0 HA PRO A 15 7.361 -2.302 -0.863 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.381 -4.796 0.500 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.310 -3.410 -0.037 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.906 -3.809 2.564 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.868 -2.182 1.913 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.536 -3.979 2.633 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.751 -2.274 2.979 1.00 0.00 H new ATOM 202 N GLY A 16 5.645 -5.017 -0.415 1.00 0.00 N ATOM 203 CA GLY A 16 4.967 -6.083 -1.126 1.00 0.00 C ATOM 204 C GLY A 16 3.668 -5.618 -1.757 1.00 0.00 C ATOM 205 O GLY A 16 2.919 -6.414 -2.330 1.00 0.00 O ATOM 0 H GLY A 16 5.424 -4.959 0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.625 -6.476 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.761 -6.903 -0.437 1.00 0.00 H new ATOM 209 N CYS A 17 3.405 -4.327 -1.650 1.00 0.00 N ATOM 210 CA CYS A 17 2.202 -3.732 -2.196 1.00 0.00 C ATOM 211 C CYS A 17 2.516 -3.013 -3.508 1.00 0.00 C ATOM 212 O CYS A 17 3.669 -2.978 -3.942 1.00 0.00 O ATOM 213 CB CYS A 17 1.624 -2.769 -1.165 1.00 0.00 C ATOM 214 SG CYS A 17 -0.044 -2.139 -1.517 1.00 0.00 S ATOM 0 H CYS A 17 4.021 -3.663 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 17 1.467 -4.506 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.605 -3.271 -0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.300 -1.919 -1.070 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.421 -1.349 -0.556 1.00 0.00 H new ATOM 219 N ASP A 18 1.492 -2.460 -4.143 1.00 0.00 N ATOM 220 CA ASP A 18 1.669 -1.780 -5.424 1.00 0.00 C ATOM 221 C ASP A 18 1.054 -0.381 -5.402 1.00 0.00 C ATOM 222 O ASP A 18 1.419 0.476 -6.207 1.00 0.00 O ATOM 223 CB ASP A 18 1.068 -2.613 -6.564 1.00 0.00 C ATOM 224 CG ASP A 18 -0.380 -2.274 -6.867 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.209 -2.255 -5.933 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.704 -2.050 -8.052 1.00 0.00 O ATOM 0 H ASP A 18 0.533 -2.467 -3.796 1.00 0.00 H new ATOM 0 HA ASP A 18 2.740 -1.671 -5.597 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.663 -2.464 -7.465 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.139 -3.670 -6.307 1.00 0.00 H new ATOM 231 N GLY A 19 0.187 -0.127 -4.429 1.00 0.00 N ATOM 232 CA GLY A 19 -0.387 1.201 -4.277 1.00 0.00 C ATOM 233 C GLY A 19 -1.809 1.306 -4.801 1.00 0.00 C ATOM 234 O GLY A 19 -2.453 2.346 -4.660 1.00 0.00 O ATOM 0 H GLY A 19 -0.129 -0.813 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.375 1.476 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.240 1.922 -4.801 1.00 0.00 H new ATOM 238 N SER A 20 -2.316 0.233 -5.385 1.00 0.00 N ATOM 239 CA SER A 20 -3.672 0.231 -5.913 1.00 0.00 C ATOM 240 C SER A 20 -4.596 -0.597 -5.029 1.00 0.00 C ATOM 241 O SER A 20 -4.163 -1.553 -4.381 1.00 0.00 O ATOM 242 CB SER A 20 -3.681 -0.306 -7.342 1.00 0.00 C ATOM 243 OG SER A 20 -2.469 0.013 -8.008 1.00 0.00 O ATOM 0 H SER A 20 -1.812 -0.645 -5.506 1.00 0.00 H new ATOM 0 HA SER A 20 -4.039 1.257 -5.921 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.820 -1.387 -7.328 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.524 0.117 -7.889 1.00 0.00 H new ATOM 0 HG SER A 20 -1.933 -0.800 -8.119 1.00 0.00 H new ATOM 249 N GLY A 21 -5.859 -0.196 -4.968 1.00 0.00 N ATOM 250 CA GLY A 21 -6.819 -0.890 -4.134 1.00 0.00 C ATOM 251 C GLY A 21 -6.809 -0.374 -2.711 1.00 0.00 C ATOM 252 O GLY A 21 -6.134 0.608 -2.413 1.00 0.00 O ATOM 0 H GLY A 21 -6.236 0.600 -5.483 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.817 -0.773 -4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.596 -1.957 -4.135 1.00 0.00 H new ATOM 256 N HIS A 22 -7.550 -1.035 -1.838 1.00 0.00 N ATOM 257 CA HIS A 22 -7.611 -0.685 -0.421 1.00 0.00 C ATOM 258 C HIS A 22 -8.022 -1.895 0.396 1.00 0.00 C ATOM 259 O HIS A 22 -8.605 -2.839 -0.133 1.00 0.00 O ATOM 260 CB HIS A 22 -8.615 0.444 -0.148 1.00 0.00 C ATOM 261 CG HIS A 22 -8.039 1.827 -0.085 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.874 2.501 1.106 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.653 2.687 -1.056 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.416 3.712 0.864 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.271 3.853 -0.438 1.00 0.00 N ATOM 0 H HIS A 22 -8.131 -1.835 -2.089 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.616 -0.345 -0.135 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.377 0.423 -0.927 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.118 0.237 0.796 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.646 2.493 -2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.196 4.463 1.608 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.931 4.691 -0.910 1.00 0.00 H new ATOM 274 N ILE A 23 -7.855 -1.794 1.703 1.00 0.00 N ATOM 275 CA ILE A 23 -8.346 -2.814 2.614 1.00 0.00 C ATOM 276 C ILE A 23 -9.858 -2.647 2.786 1.00 0.00 C ATOM 277 O ILE A 23 -10.590 -3.611 3.010 1.00 0.00 O ATOM 278 CB ILE A 23 -7.608 -2.735 3.982 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.869 -4.047 4.264 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.552 -2.392 5.132 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.769 -5.178 4.713 1.00 0.00 C ATOM 0 H ILE A 23 -7.382 -1.014 2.159 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.145 -3.801 2.197 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.883 -1.924 3.913 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.339 -4.354 3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.116 -3.870 5.032 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.989 -2.349 6.064 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.018 -1.425 4.944 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.324 -3.157 5.210 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.170 -6.071 4.892 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.280 -4.893 5.633 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.507 -5.386 3.938 1.00 0.00 H new ATOM 293 N THR A 24 -10.313 -1.408 2.639 1.00 0.00 N ATOM 294 CA THR A 24 -11.724 -1.080 2.767 1.00 0.00 C ATOM 295 C THR A 24 -12.499 -1.416 1.490 1.00 0.00 C ATOM 296 O THR A 24 -13.695 -1.709 1.542 1.00 0.00 O ATOM 297 CB THR A 24 -11.910 0.416 3.116 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.274 0.676 3.472 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.500 1.311 1.956 1.00 0.00 C ATOM 0 H THR A 24 -9.716 -0.608 2.429 1.00 0.00 H new ATOM 0 HA THR A 24 -12.125 -1.688 3.578 1.00 0.00 H new ATOM 0 HB THR A 24 -11.265 0.642 3.965 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.379 1.625 3.692 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.643 2.355 2.234 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.450 1.139 1.717 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.113 1.080 1.084 1.00 0.00 H new ATOM 307 N GLY A 25 -11.814 -1.394 0.350 1.00 0.00 N ATOM 308 CA GLY A 25 -12.465 -1.691 -0.916 1.00 0.00 C ATOM 309 C GLY A 25 -13.480 -0.630 -1.301 1.00 0.00 C ATOM 310 O GLY A 25 -14.538 -0.937 -1.846 1.00 0.00 O ATOM 0 H GLY A 25 -10.820 -1.176 0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.712 -1.772 -1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.961 -2.659 -0.849 1.00 0.00 H new ATOM 314 N ASN A 26 -13.184 0.614 -0.949 1.00 0.00 N ATOM 315 CA ASN A 26 -14.105 1.725 -1.182 1.00 0.00 C ATOM 316 C ASN A 26 -13.464 2.821 -2.023 1.00 0.00 C ATOM 317 O ASN A 26 -14.107 3.814 -2.356 1.00 0.00 O ATOM 318 CB ASN A 26 -14.564 2.315 0.155 1.00 0.00 C ATOM 319 CG ASN A 26 -15.837 1.681 0.669 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.876 1.721 0.010 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.772 1.105 1.853 1.00 0.00 N ATOM 0 H ASN A 26 -12.309 0.883 -0.499 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.962 1.332 -1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.774 2.185 0.895 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.719 3.388 0.040 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.603 0.671 2.255 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.891 1.094 2.367 1.00 0.00 H new ATOM 328 N TYR A 27 -12.192 2.648 -2.345 1.00 0.00 N ATOM 329 CA TYR A 27 -11.455 3.636 -3.113 1.00 0.00 C ATOM 330 C TYR A 27 -10.936 3.018 -4.405 1.00 0.00 C ATOM 331 O TYR A 27 -11.249 1.869 -4.718 1.00 0.00 O ATOM 332 CB TYR A 27 -10.277 4.161 -2.294 1.00 0.00 C ATOM 333 CG TYR A 27 -10.657 4.942 -1.053 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.161 4.297 0.070 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.494 6.320 -0.995 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.490 5.000 1.213 1.00 0.00 C ATOM 337 CE2 TYR A 27 -10.814 7.031 0.147 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.316 6.367 1.247 1.00 0.00 C ATOM 339 OH TYR A 27 -11.627 7.069 2.390 1.00 0.00 O ATOM 0 H TYR A 27 -11.646 1.827 -2.084 1.00 0.00 H new ATOM 0 HA TYR A 27 -12.126 4.460 -3.354 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.655 3.316 -1.997 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.665 4.798 -2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.298 3.226 0.049 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.111 6.846 -1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.882 4.481 2.075 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.672 8.101 0.178 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.446 8.022 2.248 1.00 0.00 H new ATOM 349 N ALA A 28 -10.056 3.734 -5.085 1.00 0.00 N ATOM 350 CA ALA A 28 -9.424 3.219 -6.286 1.00 0.00 C ATOM 351 C ALA A 28 -7.966 2.866 -6.014 1.00 0.00 C ATOM 352 O ALA A 28 -7.516 1.759 -6.315 1.00 0.00 O ATOM 353 CB ALA A 28 -9.530 4.232 -7.417 1.00 0.00 C ATOM 0 H ALA A 28 -9.763 4.676 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.944 2.310 -6.589 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.051 3.831 -8.311 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.580 4.434 -7.627 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.034 5.158 -7.124 1.00 0.00 H new ATOM 359 N SER A 29 -7.246 3.785 -5.388 1.00 0.00 N ATOM 360 CA SER A 29 -5.847 3.557 -5.054 1.00 0.00 C ATOM 361 C SER A 29 -5.492 4.252 -3.744 1.00 0.00 C ATOM 362 O SER A 29 -6.325 4.939 -3.155 1.00 0.00 O ATOM 363 CB SER A 29 -4.946 4.062 -6.183 1.00 0.00 C ATOM 364 OG SER A 29 -5.681 4.841 -7.115 1.00 0.00 O ATOM 0 H SER A 29 -7.606 4.695 -5.101 1.00 0.00 H new ATOM 0 HA SER A 29 -5.689 2.486 -4.931 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.135 4.659 -5.766 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.488 3.215 -6.694 1.00 0.00 H new ATOM 0 HG SER A 29 -5.082 5.153 -7.825 1.00 0.00 H new ATOM 370 N HIS A 30 -4.272 4.045 -3.272 1.00 0.00 N ATOM 371 CA HIS A 30 -3.823 4.633 -2.017 1.00 0.00 C ATOM 372 C HIS A 30 -2.339 4.985 -2.088 1.00 0.00 C ATOM 373 O HIS A 30 -1.706 4.810 -3.131 1.00 0.00 O ATOM 374 CB HIS A 30 -4.074 3.652 -0.869 1.00 0.00 C ATOM 375 CG HIS A 30 -3.297 2.382 -0.990 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.736 1.268 -1.682 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.065 2.071 -0.528 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.771 0.343 -1.623 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.754 0.794 -0.939 1.00 0.00 N ATOM 0 H HIS A 30 -3.571 3.471 -3.741 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.386 5.549 -1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.820 4.136 0.074 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.137 3.416 -0.829 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.635 1.169 -2.153 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.432 2.715 0.064 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.825 -0.636 -2.076 1.00 0.00 H new ATOM 387 N ARG A 31 -1.776 5.428 -0.966 1.00 0.00 N ATOM 388 CA ARG A 31 -0.353 5.748 -0.898 1.00 0.00 C ATOM 389 C ARG A 31 0.179 5.594 0.527 1.00 0.00 C ATOM 390 O ARG A 31 1.310 5.982 0.826 1.00 0.00 O ATOM 391 CB ARG A 31 -0.102 7.171 -1.402 1.00 0.00 C ATOM 392 CG ARG A 31 1.229 7.336 -2.116 1.00 0.00 C ATOM 393 CD ARG A 31 1.084 7.132 -3.614 1.00 0.00 C ATOM 394 NE ARG A 31 0.864 8.392 -4.321 1.00 0.00 N ATOM 395 CZ ARG A 31 0.067 8.527 -5.375 1.00 0.00 C ATOM 396 NH1 ARG A 31 -0.528 7.466 -5.902 1.00 0.00 N ATOM 397 NH2 ARG A 31 -0.114 9.726 -5.914 1.00 0.00 N ATOM 0 H ARG A 31 -2.283 5.573 -0.093 1.00 0.00 H new ATOM 0 HA ARG A 31 0.180 5.045 -1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.907 7.455 -2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.140 7.859 -0.557 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.628 8.331 -1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.948 6.620 -1.718 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.981 6.651 -4.003 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.251 6.457 -3.809 1.00 0.00 H new ATOM 0 HE ARG A 31 1.354 9.221 -3.984 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.374 6.542 -5.498 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.139 7.574 -6.711 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.358 10.539 -5.519 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.725 9.834 -6.723 1.00 0.00 H new ATOM 411 N SER A 32 -0.629 5.010 1.399 1.00 0.00 N ATOM 412 CA SER A 32 -0.232 4.794 2.780 1.00 0.00 C ATOM 413 C SER A 32 -0.652 3.398 3.231 1.00 0.00 C ATOM 414 O SER A 32 -1.410 2.719 2.534 1.00 0.00 O ATOM 415 CB SER A 32 -0.858 5.867 3.677 1.00 0.00 C ATOM 416 OG SER A 32 -1.570 6.828 2.907 1.00 0.00 O ATOM 0 H SER A 32 -1.566 4.677 1.173 1.00 0.00 H new ATOM 0 HA SER A 32 0.853 4.869 2.859 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.533 5.398 4.393 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.078 6.364 4.253 1.00 0.00 H new ATOM 0 HG SER A 32 -1.961 7.500 3.503 1.00 0.00 H new ATOM 422 N LEU A 33 -0.187 2.982 4.404 1.00 0.00 N ATOM 423 CA LEU A 33 -0.478 1.654 4.917 1.00 0.00 C ATOM 424 C LEU A 33 -1.899 1.568 5.448 1.00 0.00 C ATOM 425 O LEU A 33 -2.381 0.489 5.796 1.00 0.00 O ATOM 426 CB LEU A 33 0.496 1.305 6.036 1.00 0.00 C ATOM 427 CG LEU A 33 1.492 0.211 5.694 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.747 0.357 6.532 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.865 -1.159 5.900 1.00 0.00 C ATOM 0 H LEU A 33 0.396 3.551 5.018 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.370 0.947 4.095 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.046 2.204 6.314 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.074 0.997 6.912 1.00 0.00 H new ATOM 0 HG LEU A 33 1.768 0.308 4.644 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.451 -0.435 6.275 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.205 1.327 6.336 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.489 0.284 7.589 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.591 -1.933 5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.562 -1.268 6.941 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.008 -1.260 5.256 1.00 0.00 H new ATOM 441 N SER A 34 -2.597 2.690 5.421 1.00 0.00 N ATOM 442 CA SER A 34 -3.996 2.730 5.795 1.00 0.00 C ATOM 443 C SER A 34 -4.847 2.217 4.641 1.00 0.00 C ATOM 444 O SER A 34 -6.040 1.939 4.795 1.00 0.00 O ATOM 445 CB SER A 34 -4.385 4.164 6.135 1.00 0.00 C ATOM 446 OG SER A 34 -3.280 5.037 5.949 1.00 0.00 O ATOM 0 H SER A 34 -2.212 3.592 5.141 1.00 0.00 H new ATOM 0 HA SER A 34 -4.163 2.097 6.666 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.216 4.481 5.505 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.729 4.218 7.168 1.00 0.00 H new ATOM 0 HG SER A 34 -3.547 5.954 6.170 1.00 0.00 H new ATOM 452 N GLY A 35 -4.222 2.115 3.473 1.00 0.00 N ATOM 453 CA GLY A 35 -4.924 1.675 2.295 1.00 0.00 C ATOM 454 C GLY A 35 -4.402 0.362 1.753 1.00 0.00 C ATOM 455 O GLY A 35 -5.071 -0.266 0.939 1.00 0.00 O ATOM 0 H GLY A 35 -3.236 2.332 3.327 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.984 1.570 2.528 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.841 2.439 1.522 1.00 0.00 H new ATOM 459 N CYS A 36 -3.188 -0.014 2.157 1.00 0.00 N ATOM 460 CA CYS A 36 -2.545 -1.233 1.670 1.00 0.00 C ATOM 461 C CYS A 36 -3.395 -2.473 1.947 1.00 0.00 C ATOM 462 O CYS A 36 -3.481 -2.934 3.088 1.00 0.00 O ATOM 463 CB CYS A 36 -1.175 -1.412 2.333 1.00 0.00 C ATOM 464 SG CYS A 36 0.109 -0.258 1.753 1.00 0.00 S ATOM 0 H CYS A 36 -2.627 0.514 2.826 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.429 -1.126 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.290 -1.294 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.833 -2.432 2.159 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.303 0.344 0.677 1.00 0.00 H new ATOM 469 N PRO A 37 -3.970 -3.077 0.895 1.00 0.00 N ATOM 470 CA PRO A 37 -4.706 -4.333 1.020 1.00 0.00 C ATOM 471 C PRO A 37 -3.755 -5.510 1.215 1.00 0.00 C ATOM 472 O PRO A 37 -4.173 -6.629 1.518 1.00 0.00 O ATOM 473 CB PRO A 37 -5.439 -4.445 -0.316 1.00 0.00 C ATOM 474 CG PRO A 37 -4.569 -3.717 -1.283 1.00 0.00 C ATOM 475 CD PRO A 37 -3.906 -2.612 -0.504 1.00 0.00 C ATOM 0 HA PRO A 37 -5.375 -4.348 1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.573 -5.486 -0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.432 -3.999 -0.262 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.826 -4.386 -1.718 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.157 -3.313 -2.108 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.877 -2.457 -0.827 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.427 -1.663 -0.634 1.00 0.00 H new ATOM 483 N ARG A 38 -2.462 -5.224 1.091 1.00 0.00 N ATOM 484 CA ARG A 38 -1.418 -6.213 1.306 1.00 0.00 C ATOM 485 C ARG A 38 -0.593 -5.831 2.522 1.00 0.00 C ATOM 486 O ARG A 38 0.621 -6.036 2.545 1.00 0.00 O ATOM 487 CB ARG A 38 -0.507 -6.304 0.087 1.00 0.00 C ATOM 488 CG ARG A 38 -1.147 -6.995 -1.094 1.00 0.00 C ATOM 489 CD ARG A 38 -0.921 -6.212 -2.368 1.00 0.00 C ATOM 490 NE ARG A 38 -2.146 -6.085 -3.148 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.397 -5.072 -3.970 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.550 -4.056 -4.042 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.508 -5.062 -4.694 1.00 0.00 N ATOM 0 H ARG A 38 -2.112 -4.300 0.839 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.888 -7.183 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.208 -5.298 -0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.402 -6.839 0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.733 -7.998 -1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.217 -7.109 -0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.541 -5.220 -2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.157 -6.706 -2.968 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.851 -6.816 -3.057 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.707 -4.053 -3.467 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.740 -3.277 -4.672 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.172 -5.833 -4.620 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.699 -4.283 -5.325 1.00 0.00 H new