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 12 CYS SG : rot -169:sc= -0.267 USER MOD Set 1.2: A 14 THR OG1 : rot 112:sc= 1.38 USER MOD Set 1.3: A 17 CYS SG : rot 177:sc= 0.239 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.353 K(o=3,f=-6.3!) USER MOD Set 1.5: A 36 CYS SG : rot -10:sc= 1.34 USER MOD Single : A 20 SER OG : rot 99:sc= 1.27 USER MOD Single : A 22 HIS : no HD1:sc= -6.29! C(o=-6.3!,f=-6.6!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 1.12 K(o=1.1,f=0) 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= 0.0893 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.751 3.111 -1.777 1.00 0.00 N ATOM 151 CA CYS A 12 3.344 3.188 -0.390 1.00 0.00 C ATOM 152 C CYS A 12 4.369 2.461 0.499 1.00 0.00 C ATOM 153 O CYS A 12 5.449 2.107 0.021 1.00 0.00 O ATOM 154 CB CYS A 12 1.948 2.576 -0.288 1.00 0.00 C ATOM 155 SG CYS A 12 1.686 1.172 -1.414 1.00 0.00 S ATOM 0 HA CYS A 12 3.307 4.220 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.779 2.246 0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.206 3.346 -0.501 1.00 0.00 H new ATOM 0 HG CYS A 12 0.425 0.858 -1.430 1.00 0.00 H new ATOM 160 N PRO A 13 4.131 2.342 1.820 1.00 0.00 N ATOM 161 CA PRO A 13 5.111 1.744 2.735 1.00 0.00 C ATOM 162 C PRO A 13 5.306 0.242 2.515 1.00 0.00 C ATOM 163 O PRO A 13 6.348 -0.309 2.867 1.00 0.00 O ATOM 164 CB PRO A 13 4.518 1.990 4.127 1.00 0.00 C ATOM 165 CG PRO A 13 3.506 3.065 3.942 1.00 0.00 C ATOM 166 CD PRO A 13 2.986 2.909 2.546 1.00 0.00 C ATOM 0 HA PRO A 13 6.097 2.184 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.060 1.084 4.525 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.289 2.294 4.834 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.701 2.972 4.671 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.952 4.049 4.084 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.120 2.248 2.511 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.675 3.864 2.123 1.00 0.00 H new ATOM 174 N THR A 14 4.268 -0.433 2.053 1.00 0.00 N ATOM 175 CA THR A 14 4.303 -1.883 1.913 1.00 0.00 C ATOM 176 C THR A 14 5.041 -2.323 0.643 1.00 0.00 C ATOM 177 O THR A 14 4.682 -1.930 -0.468 1.00 0.00 O ATOM 178 CB THR A 14 2.881 -2.469 1.913 1.00 0.00 C ATOM 179 OG1 THR A 14 2.134 -1.928 3.013 1.00 0.00 O ATOM 180 CG2 THR A 14 2.924 -3.985 2.018 1.00 0.00 C ATOM 0 H THR A 14 3.389 -0.002 1.768 1.00 0.00 H new ATOM 0 HA THR A 14 4.852 -2.267 2.773 1.00 0.00 H new ATOM 0 HB THR A 14 2.395 -2.200 0.975 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.423 -1.346 2.671 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.908 -4.379 2.016 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.473 -4.393 1.169 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.423 -4.272 2.944 1.00 0.00 H new ATOM 188 N PRO A 15 6.110 -3.128 0.806 1.00 0.00 N ATOM 189 CA PRO A 15 6.933 -3.616 -0.312 1.00 0.00 C ATOM 190 C PRO A 15 6.167 -4.556 -1.239 1.00 0.00 C ATOM 191 O PRO A 15 6.311 -4.493 -2.461 1.00 0.00 O ATOM 192 CB PRO A 15 8.073 -4.374 0.381 1.00 0.00 C ATOM 193 CG PRO A 15 8.074 -3.873 1.780 1.00 0.00 C ATOM 194 CD PRO A 15 6.641 -3.574 2.102 1.00 0.00 C ATOM 0 HA PRO A 15 7.268 -2.797 -0.948 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.908 -5.451 0.348 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.028 -4.182 -0.107 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.482 -4.618 2.463 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.692 -2.980 1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.117 -4.454 2.474 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.549 -2.802 2.866 1.00 0.00 H new ATOM 202 N GLY A 16 5.365 -5.441 -0.652 1.00 0.00 N ATOM 203 CA GLY A 16 4.613 -6.402 -1.436 1.00 0.00 C ATOM 204 C GLY A 16 3.363 -5.802 -2.045 1.00 0.00 C ATOM 205 O GLY A 16 2.679 -6.437 -2.852 1.00 0.00 O ATOM 0 H GLY A 16 5.223 -5.508 0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.248 -6.794 -2.230 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.336 -7.245 -0.803 1.00 0.00 H new ATOM 209 N CYS A 17 3.094 -4.557 -1.693 1.00 0.00 N ATOM 210 CA CYS A 17 1.966 -3.828 -2.232 1.00 0.00 C ATOM 211 C CYS A 17 2.366 -3.134 -3.535 1.00 0.00 C ATOM 212 O CYS A 17 3.380 -3.480 -4.147 1.00 0.00 O ATOM 213 CB CYS A 17 1.490 -2.811 -1.198 1.00 0.00 C ATOM 214 SG CYS A 17 -0.149 -2.087 -1.509 1.00 0.00 S ATOM 0 H CYS A 17 3.653 -4.026 -1.025 1.00 0.00 H new ATOM 0 HA CYS A 17 1.151 -4.517 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.476 -3.293 -0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.220 -2.004 -1.145 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.461 -1.285 -0.534 1.00 0.00 H new ATOM 219 N ASP A 18 1.538 -2.209 -3.982 1.00 0.00 N ATOM 220 CA ASP A 18 1.780 -1.509 -5.233 1.00 0.00 C ATOM 221 C ASP A 18 1.331 -0.050 -5.139 1.00 0.00 C ATOM 222 O ASP A 18 1.973 0.841 -5.700 1.00 0.00 O ATOM 223 CB ASP A 18 1.058 -2.224 -6.377 1.00 0.00 C ATOM 224 CG ASP A 18 -0.338 -1.694 -6.635 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.240 -1.952 -5.808 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.541 -1.010 -7.657 1.00 0.00 O ATOM 0 H ASP A 18 0.688 -1.923 -3.496 1.00 0.00 H new ATOM 0 HA ASP A 18 2.851 -1.515 -5.433 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.649 -2.126 -7.287 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.998 -3.288 -6.149 1.00 0.00 H new ATOM 231 N GLY A 19 0.233 0.186 -4.428 1.00 0.00 N ATOM 232 CA GLY A 19 -0.279 1.536 -4.276 1.00 0.00 C ATOM 233 C GLY A 19 -1.720 1.673 -4.735 1.00 0.00 C ATOM 234 O GLY A 19 -2.368 2.694 -4.480 1.00 0.00 O ATOM 0 H GLY A 19 -0.312 -0.534 -3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.206 1.832 -3.229 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.346 2.223 -4.846 1.00 0.00 H new ATOM 238 N SER A 20 -2.239 0.639 -5.381 1.00 0.00 N ATOM 239 CA SER A 20 -3.613 0.653 -5.855 1.00 0.00 C ATOM 240 C SER A 20 -4.491 -0.270 -5.016 1.00 0.00 C ATOM 241 O SER A 20 -4.015 -1.254 -4.442 1.00 0.00 O ATOM 242 CB SER A 20 -3.664 0.243 -7.327 1.00 0.00 C ATOM 243 OG SER A 20 -2.510 0.695 -8.016 1.00 0.00 O ATOM 0 H SER A 20 -1.729 -0.219 -5.588 1.00 0.00 H new ATOM 0 HA SER A 20 -3.999 1.667 -5.755 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.738 -0.842 -7.405 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.557 0.658 -7.794 1.00 0.00 H new ATOM 0 HG SER A 20 -1.868 -0.041 -8.098 1.00 0.00 H new ATOM 249 N GLY A 21 -5.766 0.077 -4.924 1.00 0.00 N ATOM 250 CA GLY A 21 -6.708 -0.705 -4.150 1.00 0.00 C ATOM 251 C GLY A 21 -6.754 -0.270 -2.704 1.00 0.00 C ATOM 252 O GLY A 21 -6.040 0.643 -2.307 1.00 0.00 O ATOM 0 H GLY A 21 -6.169 0.897 -5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.702 -0.612 -4.588 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.434 -1.759 -4.203 1.00 0.00 H new ATOM 256 N HIS A 22 -7.570 -0.946 -1.916 1.00 0.00 N ATOM 257 CA HIS A 22 -7.680 -0.691 -0.480 1.00 0.00 C ATOM 258 C HIS A 22 -8.145 -1.952 0.228 1.00 0.00 C ATOM 259 O HIS A 22 -8.981 -2.681 -0.299 1.00 0.00 O ATOM 260 CB HIS A 22 -8.684 0.437 -0.176 1.00 0.00 C ATOM 261 CG HIS A 22 -8.093 1.812 -0.041 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.046 2.490 1.158 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.578 2.659 -0.962 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.534 3.689 0.966 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.243 3.819 -0.310 1.00 0.00 N ATOM 0 H HIS A 22 -8.180 -1.692 -2.250 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.695 -0.387 -0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.431 0.458 -0.970 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.208 0.194 0.748 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.454 2.459 -2.016 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.379 4.439 1.728 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.835 4.647 -0.744 1.00 0.00 H new ATOM 274 N ILE A 23 -7.747 -2.109 1.483 1.00 0.00 N ATOM 275 CA ILE A 23 -8.272 -3.190 2.308 1.00 0.00 C ATOM 276 C ILE A 23 -9.737 -2.901 2.633 1.00 0.00 C ATOM 277 O ILE A 23 -10.572 -3.804 2.689 1.00 0.00 O ATOM 278 CB ILE A 23 -7.434 -3.379 3.604 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.968 -4.835 3.730 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.199 -2.952 4.854 1.00 0.00 C ATOM 281 CD1 ILE A 23 -8.085 -5.822 4.009 1.00 0.00 C ATOM 0 H ILE A 23 -7.068 -1.508 1.950 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.203 -4.125 1.753 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.562 -2.730 3.524 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.464 -5.125 2.808 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.231 -4.901 4.530 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.573 -3.103 5.733 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.466 -1.898 4.775 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.106 -3.550 4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.672 -6.828 4.084 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.576 -5.561 4.947 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.812 -5.788 3.197 1.00 0.00 H new ATOM 293 N THR A 24 -10.056 -1.613 2.692 1.00 0.00 N ATOM 294 CA THR A 24 -11.423 -1.158 2.882 1.00 0.00 C ATOM 295 C THR A 24 -12.246 -1.355 1.594 1.00 0.00 C ATOM 296 O THR A 24 -13.474 -1.384 1.629 1.00 0.00 O ATOM 297 CB THR A 24 -11.434 0.325 3.340 1.00 0.00 C ATOM 298 OG1 THR A 24 -12.363 0.515 4.413 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.762 1.276 2.199 1.00 0.00 C ATOM 0 H THR A 24 -9.374 -0.859 2.609 1.00 0.00 H new ATOM 0 HA THR A 24 -11.889 -1.757 3.664 1.00 0.00 H new ATOM 0 HB THR A 24 -10.427 0.557 3.687 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.355 1.455 4.690 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.758 2.302 2.568 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.016 1.171 1.412 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.748 1.038 1.799 1.00 0.00 H new ATOM 307 N GLY A 25 -11.546 -1.614 0.486 1.00 0.00 N ATOM 308 CA GLY A 25 -12.197 -1.971 -0.773 1.00 0.00 C ATOM 309 C GLY A 25 -13.090 -0.884 -1.353 1.00 0.00 C ATOM 310 O GLY A 25 -13.899 -1.152 -2.233 1.00 0.00 O ATOM 0 H GLY A 25 -10.528 -1.583 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.430 -2.222 -1.505 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.795 -2.869 -0.616 1.00 0.00 H new ATOM 314 N ASN A 26 -13.017 0.316 -0.798 1.00 0.00 N ATOM 315 CA ASN A 26 -13.924 1.389 -1.197 1.00 0.00 C ATOM 316 C ASN A 26 -13.216 2.456 -2.021 1.00 0.00 C ATOM 317 O ASN A 26 -13.750 3.546 -2.232 1.00 0.00 O ATOM 318 CB ASN A 26 -14.548 2.026 0.046 1.00 0.00 C ATOM 319 CG ASN A 26 -15.843 1.352 0.451 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.925 1.896 0.253 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.738 0.160 1.016 1.00 0.00 N ATOM 0 H ASN A 26 -12.345 0.574 -0.075 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.702 0.950 -1.822 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.840 1.973 0.873 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.736 3.082 -0.146 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.577 -0.343 1.305 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.818 -0.256 1.162 1.00 0.00 H new ATOM 328 N TYR A 27 -12.014 2.144 -2.491 1.00 0.00 N ATOM 329 CA TYR A 27 -11.247 3.083 -3.300 1.00 0.00 C ATOM 330 C TYR A 27 -10.518 2.345 -4.415 1.00 0.00 C ATOM 331 O TYR A 27 -10.530 1.114 -4.464 1.00 0.00 O ATOM 332 CB TYR A 27 -10.227 3.850 -2.450 1.00 0.00 C ATOM 333 CG TYR A 27 -10.825 4.665 -1.322 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.139 4.075 -0.103 1.00 0.00 C ATOM 335 CD2 TYR A 27 -11.061 6.026 -1.469 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.681 4.813 0.927 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.598 6.774 -0.438 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.905 6.161 0.758 1.00 0.00 C ATOM 339 OH TYR A 27 -12.432 6.900 1.792 1.00 0.00 O ATOM 0 H TYR A 27 -11.551 1.250 -2.326 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.949 3.798 -3.729 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.518 3.138 -2.028 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.661 4.517 -3.101 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.955 3.020 0.039 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.821 6.508 -2.405 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.929 4.336 1.863 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.776 7.831 -0.569 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.527 7.834 1.511 1.00 0.00 H new ATOM 349 N ALA A 28 -9.857 3.101 -5.280 1.00 0.00 N ATOM 350 CA ALA A 28 -9.107 2.527 -6.386 1.00 0.00 C ATOM 351 C ALA A 28 -7.610 2.564 -6.116 1.00 0.00 C ATOM 352 O ALA A 28 -6.851 1.796 -6.703 1.00 0.00 O ATOM 353 CB ALA A 28 -9.421 3.260 -7.679 1.00 0.00 C ATOM 0 H ALA A 28 -9.826 4.120 -5.236 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.409 1.485 -6.486 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.851 2.817 -8.496 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.486 3.178 -7.894 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.151 4.311 -7.576 1.00 0.00 H new ATOM 359 N SER A 29 -7.182 3.471 -5.247 1.00 0.00 N ATOM 360 CA SER A 29 -5.765 3.602 -4.922 1.00 0.00 C ATOM 361 C SER A 29 -5.585 4.269 -3.564 1.00 0.00 C ATOM 362 O SER A 29 -6.533 4.829 -3.015 1.00 0.00 O ATOM 363 CB SER A 29 -5.046 4.407 -6.010 1.00 0.00 C ATOM 364 OG SER A 29 -5.968 5.174 -6.770 1.00 0.00 O ATOM 0 H SER A 29 -7.792 4.125 -4.756 1.00 0.00 H new ATOM 0 HA SER A 29 -5.327 2.605 -4.875 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.309 5.067 -5.552 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.502 3.730 -6.668 1.00 0.00 H new ATOM 0 HG SER A 29 -5.485 5.680 -7.456 1.00 0.00 H new ATOM 370 N HIS A 30 -4.376 4.192 -3.018 1.00 0.00 N ATOM 371 CA HIS A 30 -4.076 4.807 -1.726 1.00 0.00 C ATOM 372 C HIS A 30 -2.738 5.532 -1.763 1.00 0.00 C ATOM 373 O HIS A 30 -2.258 5.910 -2.834 1.00 0.00 O ATOM 374 CB HIS A 30 -4.065 3.772 -0.598 1.00 0.00 C ATOM 375 CG HIS A 30 -3.254 2.548 -0.885 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.681 1.507 -1.689 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.032 2.190 -0.425 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.724 0.570 -1.687 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.721 0.947 -0.938 1.00 0.00 N ATOM 0 H HIS A 30 -3.587 3.710 -3.448 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.868 5.529 -1.527 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.680 4.243 0.306 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.091 3.471 -0.388 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.566 1.461 -2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.407 2.777 0.232 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.774 -0.364 -2.227 1.00 0.00 H new ATOM 387 N ARG A 31 -2.145 5.719 -0.588 1.00 0.00 N ATOM 388 CA ARG A 31 -0.882 6.423 -0.468 1.00 0.00 C ATOM 389 C ARG A 31 -0.044 5.856 0.677 1.00 0.00 C ATOM 390 O ARG A 31 1.182 5.960 0.668 1.00 0.00 O ATOM 391 CB ARG A 31 -1.132 7.914 -0.228 1.00 0.00 C ATOM 392 CG ARG A 31 -1.168 8.743 -1.501 1.00 0.00 C ATOM 393 CD ARG A 31 -0.358 10.021 -1.359 1.00 0.00 C ATOM 394 NE ARG A 31 -1.077 11.043 -0.601 1.00 0.00 N ATOM 395 CZ ARG A 31 -1.659 12.105 -1.151 1.00 0.00 C ATOM 396 NH1 ARG A 31 -1.631 12.276 -2.468 1.00 0.00 N ATOM 397 NH2 ARG A 31 -2.279 12.988 -0.384 1.00 0.00 N ATOM 0 H ARG A 31 -2.526 5.388 0.298 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.333 6.290 -1.400 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.078 8.034 0.299 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.351 8.303 0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.777 8.154 -2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.201 8.991 -1.745 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.586 9.798 -0.862 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.114 10.408 -2.349 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.136 10.935 0.412 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.162 11.592 -3.061 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.079 13.092 -2.886 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.310 12.853 0.627 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.726 13.803 -0.804 1.00 0.00 H new ATOM 411 N SER A 32 -0.708 5.337 1.704 1.00 0.00 N ATOM 412 CA SER A 32 -0.005 4.853 2.885 1.00 0.00 C ATOM 413 C SER A 32 -0.535 3.489 3.328 1.00 0.00 C ATOM 414 O SER A 32 -1.310 2.852 2.613 1.00 0.00 O ATOM 415 CB SER A 32 -0.138 5.872 4.019 1.00 0.00 C ATOM 416 OG SER A 32 -0.524 7.144 3.521 1.00 0.00 O ATOM 0 H SER A 32 -1.723 5.241 1.743 1.00 0.00 H new ATOM 0 HA SER A 32 1.048 4.731 2.632 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.875 5.522 4.742 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.811 5.958 4.548 1.00 0.00 H new ATOM 0 HG SER A 32 -0.604 7.776 4.265 1.00 0.00 H new ATOM 422 N LEU A 33 -0.120 3.054 4.521 1.00 0.00 N ATOM 423 CA LEU A 33 -0.488 1.740 5.043 1.00 0.00 C ATOM 424 C LEU A 33 -1.920 1.736 5.555 1.00 0.00 C ATOM 425 O LEU A 33 -2.475 0.685 5.874 1.00 0.00 O ATOM 426 CB LEU A 33 0.456 1.347 6.181 1.00 0.00 C ATOM 427 CG LEU A 33 1.489 0.278 5.833 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.701 0.394 6.745 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.873 -1.107 5.940 1.00 0.00 C ATOM 0 H LEU A 33 0.475 3.599 5.145 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.406 1.020 4.229 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.982 2.240 6.520 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.142 0.991 7.020 1.00 0.00 H new ATOM 0 HG LEU A 33 1.816 0.433 4.805 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.428 -0.375 6.484 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.154 1.378 6.624 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.390 0.263 7.781 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.622 -1.859 5.689 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.521 -1.271 6.959 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.034 -1.186 5.249 1.00 0.00 H new ATOM 441 N SER A 34 -2.540 2.903 5.551 1.00 0.00 N ATOM 442 CA SER A 34 -3.931 3.029 5.938 1.00 0.00 C ATOM 443 C SER A 34 -4.834 2.603 4.784 1.00 0.00 C ATOM 444 O SER A 34 -6.053 2.485 4.936 1.00 0.00 O ATOM 445 CB SER A 34 -4.216 4.473 6.326 1.00 0.00 C ATOM 446 OG SER A 34 -3.039 5.261 6.214 1.00 0.00 O ATOM 0 H SER A 34 -2.097 3.781 5.282 1.00 0.00 H new ATOM 0 HA SER A 34 -4.132 2.382 6.792 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.996 4.881 5.683 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.592 4.513 7.348 1.00 0.00 H new ATOM 0 HG SER A 34 -3.240 6.187 6.465 1.00 0.00 H new ATOM 452 N GLY A 35 -4.220 2.377 3.626 1.00 0.00 N ATOM 453 CA GLY A 35 -4.964 1.976 2.457 1.00 0.00 C ATOM 454 C GLY A 35 -4.440 0.699 1.832 1.00 0.00 C ATOM 455 O GLY A 35 -5.114 0.106 0.992 1.00 0.00 O ATOM 0 H GLY A 35 -3.214 2.467 3.482 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.011 1.838 2.729 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.929 2.777 1.718 1.00 0.00 H new ATOM 459 N CYS A 36 -3.233 0.286 2.229 1.00 0.00 N ATOM 460 CA CYS A 36 -2.609 -0.922 1.691 1.00 0.00 C ATOM 461 C CYS A 36 -3.498 -2.146 1.913 1.00 0.00 C ATOM 462 O CYS A 36 -3.697 -2.577 3.050 1.00 0.00 O ATOM 463 CB CYS A 36 -1.250 -1.169 2.364 1.00 0.00 C ATOM 464 SG CYS A 36 0.137 -0.157 1.737 1.00 0.00 S ATOM 0 H CYS A 36 -2.668 0.774 2.924 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.470 -0.770 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.356 -0.986 3.433 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.992 -2.221 2.245 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.235 0.469 0.660 1.00 0.00 H new ATOM 469 N PRO A 37 -4.025 -2.744 0.834 1.00 0.00 N ATOM 470 CA PRO A 37 -4.821 -3.963 0.933 1.00 0.00 C ATOM 471 C PRO A 37 -3.934 -5.170 1.223 1.00 0.00 C ATOM 472 O PRO A 37 -4.367 -6.149 1.827 1.00 0.00 O ATOM 473 CB PRO A 37 -5.474 -4.078 -0.443 1.00 0.00 C ATOM 474 CG PRO A 37 -4.547 -3.370 -1.368 1.00 0.00 C ATOM 475 CD PRO A 37 -3.867 -2.296 -0.561 1.00 0.00 C ATOM 0 HA PRO A 37 -5.549 -3.931 1.744 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.602 -5.121 -0.734 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.464 -3.622 -0.450 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.815 -4.061 -1.787 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.093 -2.937 -2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.816 -2.198 -0.832 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.330 -1.322 -0.722 1.00 0.00 H new ATOM 483 N ARG A 38 -2.654 -5.021 0.910 1.00 0.00 N ATOM 484 CA ARG A 38 -1.655 -6.026 1.236 1.00 0.00 C ATOM 485 C ARG A 38 -0.802 -5.535 2.399 1.00 0.00 C ATOM 486 O ARG A 38 0.415 -5.702 2.389 1.00 0.00 O ATOM 487 CB ARG A 38 -0.758 -6.309 0.030 1.00 0.00 C ATOM 488 CG ARG A 38 -1.488 -6.917 -1.148 1.00 0.00 C ATOM 489 CD ARG A 38 -1.225 -6.135 -2.416 1.00 0.00 C ATOM 490 NE ARG A 38 -2.465 -5.753 -3.085 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.593 -4.680 -3.857 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.597 -3.811 -3.960 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.735 -4.453 -4.491 1.00 0.00 N ATOM 0 H ARG A 38 -2.282 -4.204 0.426 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.166 -6.948 1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.288 -5.378 -0.287 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.043 -6.982 0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.170 -7.951 -1.282 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.559 -6.937 -0.945 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.650 -5.240 -2.178 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.617 -6.735 -3.093 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.284 -6.347 -2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.730 -3.966 -3.446 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.698 -2.988 -4.554 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.515 -5.102 -4.386 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.834 -3.629 -5.084 1.00 0.00 H new