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= 0.359 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.371 X(o=0.73,f=0.47) USER MOD Set 2.1: A 12 CYS SG : rot -147:sc= -0.149 USER MOD Set 2.2: A 14 THR OG1 : rot 159:sc= -0.483! USER MOD Set 2.3: A 17 CYS SG : rot -170:sc= -1.41! USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.568 K(o=-0.86,f=-9.7!) USER MOD Set 2.5: A 36 CYS SG : rot -16:sc= 0.615 USER MOD Single : A 20 SER OG : rot 122:sc= 1.31 USER MOD Single : A 22 HIS : no HE2:sc= -8.35! C(o=-8.4!,f=-8.7!) 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= -0.0113 USER MOD Single : A 34 SER OG : rot 180:sc= -0.0119 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 2.733 3.361 -1.755 1.00 0.00 N ATOM 151 CA CYS A 12 2.801 3.349 -0.310 1.00 0.00 C ATOM 152 C CYS A 12 4.168 2.838 0.171 1.00 0.00 C ATOM 153 O CYS A 12 5.011 2.453 -0.643 1.00 0.00 O ATOM 154 CB CYS A 12 1.683 2.445 0.177 1.00 0.00 C ATOM 155 SG CYS A 12 1.568 0.897 -0.768 1.00 0.00 S ATOM 0 HA CYS A 12 2.685 4.356 0.090 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.843 2.212 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.735 2.978 0.109 1.00 0.00 H new ATOM 0 HG CYS A 12 0.325 0.522 -0.838 1.00 0.00 H new ATOM 160 N PRO A 13 4.408 2.813 1.496 1.00 0.00 N ATOM 161 CA PRO A 13 5.672 2.323 2.062 1.00 0.00 C ATOM 162 C PRO A 13 5.781 0.794 2.033 1.00 0.00 C ATOM 163 O PRO A 13 6.879 0.241 2.046 1.00 0.00 O ATOM 164 CB PRO A 13 5.617 2.822 3.506 1.00 0.00 C ATOM 165 CG PRO A 13 4.166 2.895 3.824 1.00 0.00 C ATOM 166 CD PRO A 13 3.489 3.296 2.548 1.00 0.00 C ATOM 0 HA PRO A 13 6.535 2.676 1.497 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.137 2.141 4.180 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.094 3.797 3.607 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.794 1.934 4.179 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.975 3.622 4.614 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.503 2.841 2.458 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.348 4.375 2.492 1.00 0.00 H new ATOM 174 N THR A 14 4.636 0.127 2.046 1.00 0.00 N ATOM 175 CA THR A 14 4.570 -1.334 2.082 1.00 0.00 C ATOM 176 C THR A 14 5.211 -1.976 0.848 1.00 0.00 C ATOM 177 O THR A 14 4.772 -1.750 -0.275 1.00 0.00 O ATOM 178 CB THR A 14 3.109 -1.787 2.188 1.00 0.00 C ATOM 179 OG1 THR A 14 2.413 -0.900 3.068 1.00 0.00 O ATOM 180 CG2 THR A 14 3.009 -3.216 2.706 1.00 0.00 C ATOM 0 H THR A 14 3.723 0.581 2.032 1.00 0.00 H new ATOM 0 HA THR A 14 5.132 -1.660 2.957 1.00 0.00 H new ATOM 0 HB THR A 14 2.660 -1.762 1.195 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.451 -0.951 2.890 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.961 -3.507 2.770 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.531 -3.887 2.025 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.463 -3.277 3.695 1.00 0.00 H new ATOM 188 N PRO A 15 6.292 -2.748 1.040 1.00 0.00 N ATOM 189 CA PRO A 15 7.045 -3.361 -0.065 1.00 0.00 C ATOM 190 C PRO A 15 6.230 -4.393 -0.844 1.00 0.00 C ATOM 191 O PRO A 15 6.364 -4.508 -2.064 1.00 0.00 O ATOM 192 CB PRO A 15 8.229 -4.039 0.634 1.00 0.00 C ATOM 193 CG PRO A 15 8.332 -3.362 1.952 1.00 0.00 C ATOM 194 CD PRO A 15 6.927 -3.014 2.339 1.00 0.00 C ATOM 0 HA PRO A 15 7.335 -2.616 -0.806 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.059 -5.109 0.752 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.147 -3.924 0.058 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.792 -4.016 2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.953 -2.469 1.886 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.438 -3.832 2.869 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.891 -2.143 2.994 1.00 0.00 H new ATOM 202 N GLY A 16 5.428 -5.176 -0.132 1.00 0.00 N ATOM 203 CA GLY A 16 4.654 -6.223 -0.772 1.00 0.00 C ATOM 204 C GLY A 16 3.381 -5.704 -1.403 1.00 0.00 C ATOM 205 O GLY A 16 2.738 -6.397 -2.191 1.00 0.00 O ATOM 0 H GLY A 16 5.300 -5.105 0.877 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.264 -6.704 -1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.405 -6.987 -0.036 1.00 0.00 H new ATOM 209 N CYS A 17 3.026 -4.479 -1.064 1.00 0.00 N ATOM 210 CA CYS A 17 1.837 -3.848 -1.596 1.00 0.00 C ATOM 211 C CYS A 17 2.200 -3.005 -2.813 1.00 0.00 C ATOM 212 O CYS A 17 3.344 -2.566 -2.955 1.00 0.00 O ATOM 213 CB CYS A 17 1.196 -3.000 -0.505 1.00 0.00 C ATOM 214 SG CYS A 17 -0.401 -2.241 -0.934 1.00 0.00 S ATOM 0 H CYS A 17 3.553 -3.896 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 17 1.120 -4.604 -1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.056 -3.623 0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.892 -2.208 -0.230 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.735 -1.384 -0.015 1.00 0.00 H new ATOM 219 N ASP A 18 1.250 -2.845 -3.722 1.00 0.00 N ATOM 220 CA ASP A 18 1.509 -2.133 -4.968 1.00 0.00 C ATOM 221 C ASP A 18 0.989 -0.700 -4.898 1.00 0.00 C ATOM 222 O ASP A 18 1.421 0.163 -5.662 1.00 0.00 O ATOM 223 CB ASP A 18 0.879 -2.872 -6.153 1.00 0.00 C ATOM 224 CG ASP A 18 -0.524 -2.398 -6.474 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.408 -2.487 -5.599 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.743 -1.921 -7.610 1.00 0.00 O ATOM 0 H ASP A 18 0.297 -3.196 -3.623 1.00 0.00 H new ATOM 0 HA ASP A 18 2.588 -2.096 -5.115 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.510 -2.741 -7.032 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.854 -3.940 -5.935 1.00 0.00 H new ATOM 231 N GLY A 19 0.125 -0.430 -3.929 1.00 0.00 N ATOM 232 CA GLY A 19 -0.345 0.926 -3.722 1.00 0.00 C ATOM 233 C GLY A 19 -1.687 1.210 -4.367 1.00 0.00 C ATOM 234 O GLY A 19 -2.217 2.317 -4.241 1.00 0.00 O ATOM 0 H GLY A 19 -0.258 -1.122 -3.285 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.419 1.116 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.394 1.622 -4.119 1.00 0.00 H new ATOM 238 N SER A 20 -2.266 0.218 -5.020 1.00 0.00 N ATOM 239 CA SER A 20 -3.574 0.384 -5.635 1.00 0.00 C ATOM 240 C SER A 20 -4.638 -0.346 -4.830 1.00 0.00 C ATOM 241 O SER A 20 -4.338 -1.291 -4.097 1.00 0.00 O ATOM 242 CB SER A 20 -3.552 -0.118 -7.079 1.00 0.00 C ATOM 243 OG SER A 20 -2.301 0.156 -7.692 1.00 0.00 O ATOM 0 H SER A 20 -1.855 -0.708 -5.139 1.00 0.00 H new ATOM 0 HA SER A 20 -3.820 1.446 -5.644 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.744 -1.191 -7.098 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.352 0.359 -7.646 1.00 0.00 H new ATOM 0 HG SER A 20 -1.901 -0.681 -8.007 1.00 0.00 H new ATOM 249 N GLY A 21 -5.865 0.140 -4.916 1.00 0.00 N ATOM 250 CA GLY A 21 -6.955 -0.460 -4.176 1.00 0.00 C ATOM 251 C GLY A 21 -6.894 -0.142 -2.701 1.00 0.00 C ATOM 252 O GLY A 21 -6.056 0.637 -2.261 1.00 0.00 O ATOM 0 H GLY A 21 -6.127 0.943 -5.488 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.903 -0.108 -4.582 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.932 -1.541 -4.313 1.00 0.00 H new ATOM 256 N HIS A 22 -7.777 -0.758 -1.946 1.00 0.00 N ATOM 257 CA HIS A 22 -7.827 -0.603 -0.496 1.00 0.00 C ATOM 258 C HIS A 22 -8.365 -1.872 0.139 1.00 0.00 C ATOM 259 O HIS A 22 -9.134 -2.600 -0.487 1.00 0.00 O ATOM 260 CB HIS A 22 -8.721 0.575 -0.084 1.00 0.00 C ATOM 261 CG HIS A 22 -8.007 1.872 0.160 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.987 2.480 1.394 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.332 2.703 -0.672 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.340 3.625 1.311 1.00 0.00 C ATOM 265 NE2 HIS A 22 -6.931 3.785 0.071 1.00 0.00 N ATOM 0 H HIS A 22 -8.489 -1.387 -2.317 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.812 -0.406 -0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.467 0.732 -0.863 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.259 0.300 0.823 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.408 2.102 2.243 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.145 2.543 -1.724 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.174 4.316 2.124 1.00 0.00 H new ATOM 274 N ILE A 23 -8.059 -2.072 1.411 1.00 0.00 N ATOM 275 CA ILE A 23 -8.614 -3.189 2.161 1.00 0.00 C ATOM 276 C ILE A 23 -10.107 -2.958 2.408 1.00 0.00 C ATOM 277 O ILE A 23 -10.904 -3.899 2.409 1.00 0.00 O ATOM 278 CB ILE A 23 -7.847 -3.399 3.497 1.00 0.00 C ATOM 279 CG1 ILE A 23 -7.110 -4.741 3.481 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.765 -3.310 4.713 1.00 0.00 C ATOM 281 CD1 ILE A 23 -8.004 -5.933 3.210 1.00 0.00 C ATOM 0 H ILE A 23 -7.429 -1.475 1.947 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.497 -4.100 1.574 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.121 -2.591 3.583 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.329 -4.706 2.721 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.614 -4.883 4.441 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.182 -3.463 5.621 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.233 -2.326 4.744 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.537 -4.077 4.643 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.406 -6.845 3.215 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.770 -5.997 3.983 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.480 -5.817 2.236 1.00 0.00 H new ATOM 293 N THR A 24 -10.484 -1.684 2.534 1.00 0.00 N ATOM 294 CA THR A 24 -11.878 -1.301 2.724 1.00 0.00 C ATOM 295 C THR A 24 -12.704 -1.588 1.466 1.00 0.00 C ATOM 296 O THR A 24 -13.916 -1.803 1.542 1.00 0.00 O ATOM 297 CB THR A 24 -12.005 0.201 3.101 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.370 0.540 3.383 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.490 1.091 1.985 1.00 0.00 C ATOM 0 H THR A 24 -9.835 -0.897 2.507 1.00 0.00 H new ATOM 0 HA THR A 24 -12.267 -1.901 3.547 1.00 0.00 H new ATOM 0 HB THR A 24 -11.400 0.365 3.993 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.429 1.489 3.620 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.591 2.136 2.277 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.440 0.867 1.796 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.068 0.910 1.079 1.00 0.00 H new ATOM 307 N GLY A 25 -12.039 -1.613 0.313 1.00 0.00 N ATOM 308 CA GLY A 25 -12.727 -1.859 -0.938 1.00 0.00 C ATOM 309 C GLY A 25 -13.630 -0.704 -1.311 1.00 0.00 C ATOM 310 O GLY A 25 -14.825 -0.890 -1.542 1.00 0.00 O ATOM 0 H GLY A 25 -11.033 -1.467 0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.996 -2.021 -1.730 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.317 -2.772 -0.856 1.00 0.00 H new ATOM 314 N ASN A 26 -13.084 0.504 -1.255 1.00 0.00 N ATOM 315 CA ASN A 26 -13.875 1.711 -1.475 1.00 0.00 C ATOM 316 C ASN A 26 -13.072 2.790 -2.195 1.00 0.00 C ATOM 317 O ASN A 26 -13.517 3.933 -2.302 1.00 0.00 O ATOM 318 CB ASN A 26 -14.363 2.259 -0.130 1.00 0.00 C ATOM 319 CG ASN A 26 -15.673 1.653 0.305 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.713 1.870 -0.316 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.636 0.889 1.380 1.00 0.00 N ATOM 0 H ASN A 26 -12.098 0.675 -1.059 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.723 1.442 -2.105 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.608 2.066 0.632 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.474 3.341 -0.202 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.491 0.453 1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.752 0.735 1.866 1.00 0.00 H new ATOM 328 N TYR A 27 -11.856 2.456 -2.617 1.00 0.00 N ATOM 329 CA TYR A 27 -10.980 3.426 -3.248 1.00 0.00 C ATOM 330 C TYR A 27 -10.260 2.814 -4.443 1.00 0.00 C ATOM 331 O TYR A 27 -10.159 1.592 -4.555 1.00 0.00 O ATOM 332 CB TYR A 27 -9.953 3.926 -2.240 1.00 0.00 C ATOM 333 CG TYR A 27 -10.543 4.683 -1.069 1.00 0.00 C ATOM 334 CD1 TYR A 27 -10.739 6.055 -1.134 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.910 4.025 0.098 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.279 6.749 -0.071 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.452 4.713 1.165 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.636 6.074 1.075 1.00 0.00 C ATOM 339 OH TYR A 27 -12.178 6.764 2.136 1.00 0.00 O ATOM 0 H TYR A 27 -11.459 1.520 -2.532 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.590 4.259 -3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.390 3.073 -1.859 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.242 4.573 -2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.464 6.589 -2.032 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.769 2.957 0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.421 7.818 -0.137 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.730 4.186 2.066 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.375 6.140 2.866 1.00 0.00 H new ATOM 349 N ALA A 28 -9.721 3.661 -5.308 1.00 0.00 N ATOM 350 CA ALA A 28 -8.994 3.191 -6.482 1.00 0.00 C ATOM 351 C ALA A 28 -7.536 2.899 -6.151 1.00 0.00 C ATOM 352 O ALA A 28 -6.957 1.933 -6.652 1.00 0.00 O ATOM 353 CB ALA A 28 -9.091 4.210 -7.607 1.00 0.00 C ATOM 0 H ALA A 28 -9.772 4.676 -5.221 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.454 2.259 -6.811 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.544 3.845 -8.476 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.137 4.359 -7.873 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.662 5.156 -7.279 1.00 0.00 H new ATOM 359 N SER A 29 -6.942 3.743 -5.316 1.00 0.00 N ATOM 360 CA SER A 29 -5.543 3.589 -4.939 1.00 0.00 C ATOM 361 C SER A 29 -5.246 4.323 -3.634 1.00 0.00 C ATOM 362 O SER A 29 -6.106 5.021 -3.095 1.00 0.00 O ATOM 363 CB SER A 29 -4.636 4.121 -6.052 1.00 0.00 C ATOM 364 OG SER A 29 -5.367 4.907 -6.983 1.00 0.00 O ATOM 0 H SER A 29 -7.408 4.542 -4.887 1.00 0.00 H new ATOM 0 HA SER A 29 -5.346 2.527 -4.790 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.836 4.720 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.164 3.286 -6.570 1.00 0.00 H new ATOM 0 HG SER A 29 -4.762 5.234 -7.681 1.00 0.00 H new ATOM 370 N HIS A 30 -4.023 4.166 -3.141 1.00 0.00 N ATOM 371 CA HIS A 30 -3.582 4.843 -1.931 1.00 0.00 C ATOM 372 C HIS A 30 -2.104 5.213 -2.034 1.00 0.00 C ATOM 373 O HIS A 30 -1.523 5.160 -3.121 1.00 0.00 O ATOM 374 CB HIS A 30 -3.829 3.969 -0.700 1.00 0.00 C ATOM 375 CG HIS A 30 -3.186 2.623 -0.758 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.730 1.526 -1.405 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.014 2.202 -0.231 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.883 0.500 -1.249 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.844 0.873 -0.551 1.00 0.00 N ATOM 0 H HIS A 30 -3.314 3.569 -3.567 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.162 5.759 -1.822 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.464 4.495 0.182 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.904 3.839 -0.572 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.616 1.503 -1.910 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.327 2.806 0.344 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.037 -0.493 -1.644 1.00 0.00 H new ATOM 387 N ARG A 31 -1.514 5.638 -0.919 1.00 0.00 N ATOM 388 CA ARG A 31 -0.129 6.098 -0.920 1.00 0.00 C ATOM 389 C ARG A 31 0.524 5.932 0.452 1.00 0.00 C ATOM 390 O ARG A 31 1.643 6.395 0.674 1.00 0.00 O ATOM 391 CB ARG A 31 -0.073 7.568 -1.335 1.00 0.00 C ATOM 392 CG ARG A 31 0.898 7.843 -2.465 1.00 0.00 C ATOM 393 CD ARG A 31 0.255 8.677 -3.562 1.00 0.00 C ATOM 394 NE ARG A 31 -0.513 7.857 -4.493 1.00 0.00 N ATOM 395 CZ ARG A 31 -1.697 8.202 -4.993 1.00 0.00 C ATOM 396 NH1 ARG A 31 -2.251 9.367 -4.667 1.00 0.00 N ATOM 397 NH2 ARG A 31 -2.331 7.382 -5.821 1.00 0.00 N ATOM 0 H ARG A 31 -1.971 5.673 -0.008 1.00 0.00 H new ATOM 0 HA ARG A 31 0.423 5.486 -1.633 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.070 7.890 -1.637 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.208 8.170 -0.471 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.773 8.364 -2.076 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.249 6.899 -2.882 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.399 9.425 -3.113 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.029 9.217 -4.108 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.117 6.962 -4.779 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.768 10.001 -4.031 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.159 9.626 -5.053 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.911 6.488 -6.074 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.239 7.646 -6.205 1.00 0.00 H new ATOM 411 N SER A 32 -0.169 5.274 1.372 1.00 0.00 N ATOM 412 CA SER A 32 0.365 5.062 2.715 1.00 0.00 C ATOM 413 C SER A 32 -0.131 3.742 3.297 1.00 0.00 C ATOM 414 O SER A 32 -1.009 3.100 2.721 1.00 0.00 O ATOM 415 CB SER A 32 -0.023 6.223 3.634 1.00 0.00 C ATOM 416 OG SER A 32 -0.631 7.281 2.908 1.00 0.00 O ATOM 0 H SER A 32 -1.097 4.879 1.217 1.00 0.00 H new ATOM 0 HA SER A 32 1.452 5.018 2.643 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.709 5.866 4.402 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.864 6.595 4.146 1.00 0.00 H new ATOM 0 HG SER A 32 -0.868 8.006 3.523 1.00 0.00 H new ATOM 422 N LEU A 33 0.437 3.351 4.439 1.00 0.00 N ATOM 423 CA LEU A 33 0.098 2.092 5.099 1.00 0.00 C ATOM 424 C LEU A 33 -1.229 2.185 5.848 1.00 0.00 C ATOM 425 O LEU A 33 -1.371 1.653 6.954 1.00 0.00 O ATOM 426 CB LEU A 33 1.198 1.724 6.092 1.00 0.00 C ATOM 427 CG LEU A 33 2.055 0.529 5.699 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.397 0.587 6.404 1.00 0.00 C ATOM 429 CD2 LEU A 33 1.334 -0.770 6.022 1.00 0.00 C ATOM 0 H LEU A 33 1.144 3.898 4.931 1.00 0.00 H new ATOM 0 HA LEU A 33 0.005 1.329 4.327 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.848 2.588 6.226 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.738 1.518 7.059 1.00 0.00 H new ATOM 0 HG LEU A 33 2.230 0.565 4.624 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.998 -0.274 6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.916 1.504 6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.242 0.573 7.483 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.960 -1.615 5.735 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.130 -0.817 7.092 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.394 -0.811 5.471 1.00 0.00 H new ATOM 441 N SER A 34 -2.206 2.827 5.236 1.00 0.00 N ATOM 442 CA SER A 34 -3.519 2.962 5.836 1.00 0.00 C ATOM 443 C SER A 34 -4.527 2.075 5.116 1.00 0.00 C ATOM 444 O SER A 34 -5.314 1.371 5.749 1.00 0.00 O ATOM 445 CB SER A 34 -3.961 4.424 5.793 1.00 0.00 C ATOM 446 OG SER A 34 -2.840 5.287 5.648 1.00 0.00 O ATOM 0 H SER A 34 -2.114 3.265 4.319 1.00 0.00 H new ATOM 0 HA SER A 34 -3.467 2.642 6.877 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.652 4.575 4.964 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.501 4.672 6.707 1.00 0.00 H new ATOM 0 HG SER A 34 -3.145 6.218 5.621 1.00 0.00 H new ATOM 452 N GLY A 35 -4.488 2.103 3.790 1.00 0.00 N ATOM 453 CA GLY A 35 -5.414 1.318 3.008 1.00 0.00 C ATOM 454 C GLY A 35 -4.735 0.229 2.207 1.00 0.00 C ATOM 455 O GLY A 35 -5.226 -0.156 1.145 1.00 0.00 O ATOM 0 H GLY A 35 -3.829 2.658 3.244 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.151 0.867 3.672 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.957 1.976 2.329 1.00 0.00 H new ATOM 459 N CYS A 36 -3.614 -0.267 2.720 1.00 0.00 N ATOM 460 CA CYS A 36 -2.863 -1.330 2.064 1.00 0.00 C ATOM 461 C CYS A 36 -3.625 -2.656 2.094 1.00 0.00 C ATOM 462 O CYS A 36 -3.739 -3.293 3.143 1.00 0.00 O ATOM 463 CB CYS A 36 -1.513 -1.515 2.754 1.00 0.00 C ATOM 464 SG CYS A 36 -0.258 -0.289 2.276 1.00 0.00 S ATOM 0 H CYS A 36 -3.203 0.054 3.596 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.717 -1.038 1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.659 -1.467 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.135 -2.512 2.528 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.634 0.315 1.188 1.00 0.00 H new ATOM 469 N PRO A 37 -4.098 -3.126 0.930 1.00 0.00 N ATOM 470 CA PRO A 37 -4.744 -4.426 0.825 1.00 0.00 C ATOM 471 C PRO A 37 -3.716 -5.552 0.862 1.00 0.00 C ATOM 472 O PRO A 37 -4.018 -6.676 1.263 1.00 0.00 O ATOM 473 CB PRO A 37 -5.440 -4.364 -0.531 1.00 0.00 C ATOM 474 CG PRO A 37 -4.616 -3.427 -1.346 1.00 0.00 C ATOM 475 CD PRO A 37 -3.981 -2.458 -0.379 1.00 0.00 C ATOM 0 HA PRO A 37 -5.430 -4.629 1.647 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.491 -5.350 -0.994 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.464 -4.005 -0.433 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.855 -3.969 -1.908 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.234 -2.900 -2.073 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.940 -2.264 -0.636 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.495 -1.497 -0.383 1.00 0.00 H new ATOM 483 N ARG A 38 -2.475 -5.208 0.533 1.00 0.00 N ATOM 484 CA ARG A 38 -1.370 -6.148 0.596 1.00 0.00 C ATOM 485 C ARG A 38 -0.451 -5.789 1.754 1.00 0.00 C ATOM 486 O ARG A 38 0.772 -5.813 1.620 1.00 0.00 O ATOM 487 CB ARG A 38 -0.581 -6.136 -0.711 1.00 0.00 C ATOM 488 CG ARG A 38 -1.119 -7.092 -1.761 1.00 0.00 C ATOM 489 CD ARG A 38 -0.685 -6.679 -3.155 1.00 0.00 C ATOM 490 NE ARG A 38 -1.788 -6.741 -4.114 1.00 0.00 N ATOM 491 CZ ARG A 38 -1.661 -6.486 -5.418 1.00 0.00 C ATOM 492 NH1 ARG A 38 -0.470 -6.220 -5.939 1.00 0.00 N ATOM 493 NH2 ARG A 38 -2.727 -6.517 -6.207 1.00 0.00 N ATOM 0 H ARG A 38 -2.212 -4.275 0.217 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.774 -7.148 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.585 -5.125 -1.118 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.458 -6.390 -0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.766 -8.102 -1.552 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.207 -7.118 -1.709 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.287 -5.665 -3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.124 -7.329 -3.490 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.712 -6.995 -3.764 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.357 -6.209 -5.342 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.381 -6.026 -6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.644 -6.736 -5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.630 -6.322 -7.203 1.00 0.00 H new