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 -174:sc= 0.718 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.803 K(o=1.5,f=0.78) USER MOD Set 2.1: A 12 CYS SG : rot 154:sc= -2.34! USER MOD Set 2.2: A 14 THR OG1 : rot 136:sc= 1.24 USER MOD Set 2.3: A 17 CYS SG : rot -157:sc= -0.226 USER MOD Set 2.4: A 30 HIS : no HE2:sc= 0.198 K(o=-1.4,f=-5!) USER MOD Set 2.5: A 36 CYS SG : rot -19:sc= -0.297! USER MOD Single : A 20 SER OG : rot 98:sc= 1.22 USER MOD Single : A 22 HIS : no HE2:sc= -6.1! C(o=-6.1!,f=-6.9!) 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= -0.0129 USER MOD Single : A 34 SER OG : rot 180:sc= -0.58 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 2.763 3.228 -1.916 1.00 0.00 N ATOM 151 CA CYS A 12 2.766 3.367 -0.466 1.00 0.00 C ATOM 152 C CYS A 12 4.093 2.876 0.141 1.00 0.00 C ATOM 153 O CYS A 12 4.991 2.453 -0.587 1.00 0.00 O ATOM 154 CB CYS A 12 1.602 2.543 0.080 1.00 0.00 C ATOM 155 SG CYS A 12 1.881 0.755 -0.040 1.00 0.00 S ATOM 0 HA CYS A 12 2.658 4.418 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.433 2.810 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.694 2.801 -0.466 1.00 0.00 H new ATOM 0 HG CYS A 12 1.193 0.146 0.879 1.00 0.00 H new ATOM 160 N PRO A 13 4.241 2.907 1.484 1.00 0.00 N ATOM 161 CA PRO A 13 5.447 2.410 2.153 1.00 0.00 C ATOM 162 C PRO A 13 5.556 0.885 2.105 1.00 0.00 C ATOM 163 O PRO A 13 6.631 0.323 2.309 1.00 0.00 O ATOM 164 CB PRO A 13 5.264 2.872 3.600 1.00 0.00 C ATOM 165 CG PRO A 13 3.791 2.959 3.775 1.00 0.00 C ATOM 166 CD PRO A 13 3.265 3.444 2.458 1.00 0.00 C ATOM 0 HA PRO A 13 6.354 2.781 1.676 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.707 2.165 4.302 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.743 3.836 3.773 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.368 1.989 4.035 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.530 3.646 4.580 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.258 3.073 2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.216 4.532 2.420 1.00 0.00 H new ATOM 174 N THR A 14 4.427 0.225 1.889 1.00 0.00 N ATOM 175 CA THR A 14 4.372 -1.235 1.880 1.00 0.00 C ATOM 176 C THR A 14 5.026 -1.823 0.625 1.00 0.00 C ATOM 177 O THR A 14 4.622 -1.529 -0.500 1.00 0.00 O ATOM 178 CB THR A 14 2.912 -1.731 1.997 1.00 0.00 C ATOM 179 OG1 THR A 14 2.401 -1.417 3.300 1.00 0.00 O ATOM 180 CG2 THR A 14 2.804 -3.233 1.768 1.00 0.00 C ATOM 0 H THR A 14 3.530 0.679 1.716 1.00 0.00 H new ATOM 0 HA THR A 14 4.936 -1.581 2.746 1.00 0.00 H new ATOM 0 HB THR A 14 2.328 -1.227 1.227 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.492 -1.061 3.218 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.762 -3.541 1.859 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.168 -3.476 0.770 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.404 -3.758 2.511 1.00 0.00 H new ATOM 188 N PRO A 15 6.091 -2.627 0.809 1.00 0.00 N ATOM 189 CA PRO A 15 6.848 -3.230 -0.299 1.00 0.00 C ATOM 190 C PRO A 15 6.040 -4.279 -1.059 1.00 0.00 C ATOM 191 O PRO A 15 6.307 -4.563 -2.228 1.00 0.00 O ATOM 192 CB PRO A 15 8.043 -3.894 0.400 1.00 0.00 C ATOM 193 CG PRO A 15 8.116 -3.245 1.736 1.00 0.00 C ATOM 194 CD PRO A 15 6.697 -2.948 2.111 1.00 0.00 C ATOM 0 HA PRO A 15 7.127 -2.485 -1.045 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.899 -4.971 0.491 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.964 -3.743 -0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.586 -3.902 2.467 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.712 -2.333 1.698 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.214 -3.802 2.585 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.627 -2.114 2.809 1.00 0.00 H new ATOM 202 N GLY A 16 5.119 -4.923 -0.355 1.00 0.00 N ATOM 203 CA GLY A 16 4.341 -5.991 -0.948 1.00 0.00 C ATOM 204 C GLY A 16 3.141 -5.480 -1.714 1.00 0.00 C ATOM 205 O GLY A 16 2.484 -6.236 -2.433 1.00 0.00 O ATOM 0 H GLY A 16 4.897 -4.723 0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.976 -6.569 -1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.005 -6.669 -0.164 1.00 0.00 H new ATOM 209 N CYS A 17 2.874 -4.191 -1.585 1.00 0.00 N ATOM 210 CA CYS A 17 1.774 -3.559 -2.288 1.00 0.00 C ATOM 211 C CYS A 17 2.172 -3.214 -3.717 1.00 0.00 C ATOM 212 O CYS A 17 3.360 -3.164 -4.050 1.00 0.00 O ATOM 213 CB CYS A 17 1.385 -2.265 -1.583 1.00 0.00 C ATOM 214 SG CYS A 17 -0.028 -2.360 -0.439 1.00 0.00 S ATOM 0 H CYS A 17 3.411 -3.558 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 17 0.938 -4.259 -2.298 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.251 -1.905 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.160 -1.516 -2.343 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.543 -1.176 -0.286 1.00 0.00 H new ATOM 219 N ASP A 18 1.187 -2.774 -4.478 1.00 0.00 N ATOM 220 CA ASP A 18 1.426 -2.207 -5.797 1.00 0.00 C ATOM 221 C ASP A 18 1.043 -0.732 -5.797 1.00 0.00 C ATOM 222 O ASP A 18 1.349 0.007 -6.732 1.00 0.00 O ATOM 223 CB ASP A 18 0.634 -2.961 -6.870 1.00 0.00 C ATOM 224 CG ASP A 18 -0.752 -2.390 -7.096 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.612 -2.534 -6.205 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.992 -1.801 -8.167 1.00 0.00 O ATOM 0 H ASP A 18 0.205 -2.798 -4.204 1.00 0.00 H new ATOM 0 HA ASP A 18 2.486 -2.305 -6.031 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.189 -2.935 -7.808 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.546 -4.008 -6.580 1.00 0.00 H new ATOM 231 N GLY A 19 0.397 -0.304 -4.718 1.00 0.00 N ATOM 232 CA GLY A 19 0.002 1.082 -4.584 1.00 0.00 C ATOM 233 C GLY A 19 -1.480 1.289 -4.819 1.00 0.00 C ATOM 234 O GLY A 19 -2.059 2.268 -4.355 1.00 0.00 O ATOM 0 H GLY A 19 0.139 -0.898 -3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.261 1.435 -3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.567 1.687 -5.293 1.00 0.00 H new ATOM 238 N SER A 20 -2.101 0.375 -5.540 1.00 0.00 N ATOM 239 CA SER A 20 -3.509 0.502 -5.860 1.00 0.00 C ATOM 240 C SER A 20 -4.365 -0.407 -4.979 1.00 0.00 C ATOM 241 O SER A 20 -3.924 -1.477 -4.555 1.00 0.00 O ATOM 242 CB SER A 20 -3.732 0.171 -7.336 1.00 0.00 C ATOM 243 OG SER A 20 -2.534 0.345 -8.081 1.00 0.00 O ATOM 0 H SER A 20 -1.653 -0.462 -5.914 1.00 0.00 H new ATOM 0 HA SER A 20 -3.813 1.531 -5.668 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.080 -0.857 -7.434 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.514 0.812 -7.743 1.00 0.00 H new ATOM 0 HG SER A 20 -2.095 -0.523 -8.202 1.00 0.00 H new ATOM 249 N GLY A 21 -5.597 0.022 -4.737 1.00 0.00 N ATOM 250 CA GLY A 21 -6.535 -0.785 -3.982 1.00 0.00 C ATOM 251 C GLY A 21 -6.534 -0.470 -2.500 1.00 0.00 C ATOM 252 O GLY A 21 -5.644 0.210 -2.000 1.00 0.00 O ATOM 0 H GLY A 21 -5.965 0.920 -5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.538 -0.631 -4.379 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.294 -1.839 -4.123 1.00 0.00 H new ATOM 256 N HIS A 22 -7.542 -0.975 -1.808 1.00 0.00 N ATOM 257 CA HIS A 22 -7.681 -0.822 -0.365 1.00 0.00 C ATOM 258 C HIS A 22 -8.285 -2.079 0.237 1.00 0.00 C ATOM 259 O HIS A 22 -9.026 -2.796 -0.434 1.00 0.00 O ATOM 260 CB HIS A 22 -8.585 0.366 -0.014 1.00 0.00 C ATOM 261 CG HIS A 22 -7.872 1.652 0.275 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.999 2.309 1.478 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.057 2.419 -0.482 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.299 3.420 1.445 1.00 0.00 C ATOM 265 NE2 HIS A 22 -6.717 3.515 0.269 1.00 0.00 N ATOM 0 H HIS A 22 -8.298 -1.510 -2.236 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.685 -0.646 0.042 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.277 0.531 -0.840 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.185 0.100 0.856 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.551 1.984 2.272 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.734 2.208 -1.491 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.215 4.136 2.249 1.00 0.00 H new ATOM 274 N ILE A 23 -8.101 -2.255 1.538 1.00 0.00 N ATOM 275 CA ILE A 23 -8.760 -3.332 2.259 1.00 0.00 C ATOM 276 C ILE A 23 -10.263 -3.060 2.311 1.00 0.00 C ATOM 277 O ILE A 23 -11.081 -3.967 2.161 1.00 0.00 O ATOM 278 CB ILE A 23 -8.177 -3.478 3.691 1.00 0.00 C ATOM 279 CG1 ILE A 23 -7.118 -4.582 3.727 1.00 0.00 C ATOM 280 CG2 ILE A 23 -9.268 -3.753 4.718 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.569 -5.881 3.095 1.00 0.00 C ATOM 0 H ILE A 23 -7.501 -1.665 2.115 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.584 -4.271 1.735 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.708 -2.530 3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.223 -4.231 3.214 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.838 -4.771 4.763 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.821 -3.849 5.707 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.981 -2.929 4.721 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.784 -4.678 4.462 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.765 -6.615 3.159 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.446 -6.257 3.622 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.821 -5.708 2.049 1.00 0.00 H new ATOM 293 N THR A 24 -10.611 -1.785 2.447 1.00 0.00 N ATOM 294 CA THR A 24 -12.004 -1.363 2.475 1.00 0.00 C ATOM 295 C THR A 24 -12.675 -1.546 1.108 1.00 0.00 C ATOM 296 O THR A 24 -13.900 -1.603 1.015 1.00 0.00 O ATOM 297 CB THR A 24 -12.126 0.112 2.930 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.494 0.440 3.193 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.567 1.062 1.883 1.00 0.00 C ATOM 0 H THR A 24 -9.941 -1.022 2.540 1.00 0.00 H new ATOM 0 HA THR A 24 -12.519 -1.998 3.196 1.00 0.00 H new ATOM 0 HB THR A 24 -11.543 0.225 3.844 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.569 1.397 3.388 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.668 2.089 2.233 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.514 0.838 1.714 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.118 0.941 0.950 1.00 0.00 H new ATOM 307 N GLY A 25 -11.867 -1.674 0.058 1.00 0.00 N ATOM 308 CA GLY A 25 -12.403 -1.857 -1.282 1.00 0.00 C ATOM 309 C GLY A 25 -13.260 -0.681 -1.707 1.00 0.00 C ATOM 310 O GLY A 25 -14.302 -0.852 -2.340 1.00 0.00 O ATOM 0 H GLY A 25 -10.849 -1.654 0.111 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.582 -1.984 -1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.996 -2.771 -1.315 1.00 0.00 H new ATOM 314 N ASN A 26 -12.895 0.497 -1.222 1.00 0.00 N ATOM 315 CA ASN A 26 -13.701 1.693 -1.422 1.00 0.00 C ATOM 316 C ASN A 26 -12.875 2.810 -2.038 1.00 0.00 C ATOM 317 O ASN A 26 -13.306 3.958 -2.088 1.00 0.00 O ATOM 318 CB ASN A 26 -14.275 2.157 -0.082 1.00 0.00 C ATOM 319 CG ASN A 26 -15.600 1.504 0.244 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.509 1.459 -0.585 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.716 0.980 1.452 1.00 0.00 N ATOM 0 H ASN A 26 -12.042 0.651 -0.685 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.514 1.449 -2.106 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.561 1.935 0.711 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.403 3.239 -0.102 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.583 0.517 1.726 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.939 1.038 2.110 1.00 0.00 H new ATOM 328 N TYR A 27 -11.672 2.467 -2.475 1.00 0.00 N ATOM 329 CA TYR A 27 -10.768 3.431 -3.070 1.00 0.00 C ATOM 330 C TYR A 27 -10.157 2.851 -4.332 1.00 0.00 C ATOM 331 O TYR A 27 -10.269 1.651 -4.581 1.00 0.00 O ATOM 332 CB TYR A 27 -9.654 3.788 -2.089 1.00 0.00 C ATOM 333 CG TYR A 27 -10.091 4.686 -0.950 1.00 0.00 C ATOM 334 CD1 TYR A 27 -10.791 4.176 0.138 1.00 0.00 C ATOM 335 CD2 TYR A 27 -9.791 6.041 -0.959 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.186 4.995 1.179 1.00 0.00 C ATOM 337 CE2 TYR A 27 -10.179 6.864 0.079 1.00 0.00 C ATOM 338 CZ TYR A 27 -10.876 6.337 1.145 1.00 0.00 C ATOM 339 OH TYR A 27 -11.261 7.157 2.184 1.00 0.00 O ATOM 0 H TYR A 27 -11.300 1.518 -2.426 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.331 4.332 -3.315 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.243 2.868 -1.674 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.849 4.279 -2.635 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.030 3.123 0.170 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.245 6.458 -1.792 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.735 4.585 2.014 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.937 7.916 0.056 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.963 8.073 2.005 1.00 0.00 H new ATOM 349 N ALA A 28 -9.450 3.680 -5.080 1.00 0.00 N ATOM 350 CA ALA A 28 -8.774 3.225 -6.283 1.00 0.00 C ATOM 351 C ALA A 28 -7.307 2.933 -5.999 1.00 0.00 C ATOM 352 O ALA A 28 -6.730 1.995 -6.548 1.00 0.00 O ATOM 353 CB ALA A 28 -8.907 4.262 -7.388 1.00 0.00 C ATOM 0 H ALA A 28 -9.329 4.672 -4.876 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.247 2.301 -6.615 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.396 3.908 -8.283 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.962 4.422 -7.612 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.459 5.201 -7.062 1.00 0.00 H new ATOM 359 N SER A 29 -6.705 3.733 -5.130 1.00 0.00 N ATOM 360 CA SER A 29 -5.298 3.569 -4.794 1.00 0.00 C ATOM 361 C SER A 29 -4.977 4.240 -3.463 1.00 0.00 C ATOM 362 O SER A 29 -5.862 4.802 -2.812 1.00 0.00 O ATOM 363 CB SER A 29 -4.414 4.152 -5.904 1.00 0.00 C ATOM 364 OG SER A 29 -5.152 4.999 -6.774 1.00 0.00 O ATOM 0 H SER A 29 -7.169 4.501 -4.645 1.00 0.00 H new ATOM 0 HA SER A 29 -5.093 2.503 -4.701 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.594 4.714 -5.458 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.968 3.340 -6.478 1.00 0.00 H new ATOM 0 HG SER A 29 -4.557 5.354 -7.467 1.00 0.00 H new ATOM 370 N HIS A 30 -3.725 4.122 -3.043 1.00 0.00 N ATOM 371 CA HIS A 30 -3.267 4.702 -1.792 1.00 0.00 C ATOM 372 C HIS A 30 -1.754 4.914 -1.829 1.00 0.00 C ATOM 373 O HIS A 30 -1.060 4.321 -2.655 1.00 0.00 O ATOM 374 CB HIS A 30 -3.640 3.790 -0.620 1.00 0.00 C ATOM 375 CG HIS A 30 -2.935 2.468 -0.622 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.277 1.406 -1.442 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.866 2.051 0.102 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.419 0.405 -1.196 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.559 0.758 -0.273 1.00 0.00 N ATOM 0 H HIS A 30 -3.001 3.622 -3.560 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.754 5.668 -1.657 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.417 4.307 0.313 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.716 3.615 -0.638 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.045 1.388 -2.113 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.343 2.633 0.847 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.435 -0.556 -1.689 1.00 0.00 H new ATOM 387 N ARG A 31 -1.237 5.692 -0.892 1.00 0.00 N ATOM 388 CA ARG A 31 0.202 5.891 -0.788 1.00 0.00 C ATOM 389 C ARG A 31 0.646 5.856 0.669 1.00 0.00 C ATOM 390 O ARG A 31 1.763 6.259 1.001 1.00 0.00 O ATOM 391 CB ARG A 31 0.627 7.210 -1.446 1.00 0.00 C ATOM 392 CG ARG A 31 -0.219 8.411 -1.065 1.00 0.00 C ATOM 393 CD ARG A 31 0.392 9.176 0.093 1.00 0.00 C ATOM 394 NE ARG A 31 1.837 9.368 -0.055 1.00 0.00 N ATOM 395 CZ ARG A 31 2.458 10.532 0.137 1.00 0.00 C ATOM 396 NH1 ARG A 31 1.755 11.638 0.364 1.00 0.00 N ATOM 397 NH2 ARG A 31 3.785 10.592 0.073 1.00 0.00 N ATOM 0 H ARG A 31 -1.787 6.194 -0.195 1.00 0.00 H new ATOM 0 HA ARG A 31 0.691 5.075 -1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.664 7.415 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.593 7.088 -2.529 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.322 9.072 -1.925 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.222 8.080 -0.795 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.093 10.149 0.176 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.194 8.640 1.022 1.00 0.00 H new ATOM 0 HE ARG A 31 2.402 8.562 -0.321 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.736 11.598 0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.235 12.526 0.510 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.325 9.749 -0.123 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.263 11.481 0.219 1.00 0.00 H new ATOM 411 N SER A 32 -0.212 5.338 1.529 1.00 0.00 N ATOM 412 CA SER A 32 0.106 5.224 2.944 1.00 0.00 C ATOM 413 C SER A 32 -0.442 3.917 3.507 1.00 0.00 C ATOM 414 O SER A 32 -1.327 3.303 2.910 1.00 0.00 O ATOM 415 CB SER A 32 -0.464 6.416 3.716 1.00 0.00 C ATOM 416 OG SER A 32 -1.034 7.377 2.839 1.00 0.00 O ATOM 0 H SER A 32 -1.136 4.989 1.274 1.00 0.00 H new ATOM 0 HA SER A 32 1.190 5.224 3.057 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.221 6.068 4.418 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.326 6.882 4.304 1.00 0.00 H new ATOM 0 HG SER A 32 -1.391 8.125 3.361 1.00 0.00 H new ATOM 422 N LEU A 33 0.101 3.484 4.640 1.00 0.00 N ATOM 423 CA LEU A 33 -0.286 2.217 5.252 1.00 0.00 C ATOM 424 C LEU A 33 -1.613 2.319 6.002 1.00 0.00 C ATOM 425 O LEU A 33 -1.821 1.642 7.009 1.00 0.00 O ATOM 426 CB LEU A 33 0.801 1.763 6.220 1.00 0.00 C ATOM 427 CG LEU A 33 1.599 0.554 5.763 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.968 0.538 6.420 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.839 -0.726 6.072 1.00 0.00 C ATOM 0 H LEU A 33 0.816 3.996 5.157 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.411 1.492 4.448 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.489 2.592 6.387 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.339 1.534 7.180 1.00 0.00 H new ATOM 0 HG LEU A 33 1.741 0.619 4.684 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.525 -0.335 6.080 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.512 1.443 6.149 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.851 0.495 7.503 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.422 -1.585 5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.668 -0.797 7.146 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.119 -0.715 5.552 1.00 0.00 H new ATOM 441 N SER A 34 -2.512 3.149 5.504 1.00 0.00 N ATOM 442 CA SER A 34 -3.816 3.319 6.116 1.00 0.00 C ATOM 443 C SER A 34 -4.840 2.412 5.444 1.00 0.00 C ATOM 444 O SER A 34 -5.890 2.109 6.012 1.00 0.00 O ATOM 445 CB SER A 34 -4.251 4.780 6.002 1.00 0.00 C ATOM 446 OG SER A 34 -3.296 5.535 5.265 1.00 0.00 O ATOM 0 H SER A 34 -2.360 3.719 4.672 1.00 0.00 H new ATOM 0 HA SER A 34 -3.751 3.046 7.169 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.223 4.838 5.512 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.370 5.208 6.998 1.00 0.00 H new ATOM 0 HG SER A 34 -3.594 6.467 5.202 1.00 0.00 H new ATOM 452 N GLY A 35 -4.552 2.020 4.208 1.00 0.00 N ATOM 453 CA GLY A 35 -5.488 1.213 3.456 1.00 0.00 C ATOM 454 C GLY A 35 -4.816 0.136 2.639 1.00 0.00 C ATOM 455 O GLY A 35 -5.347 -0.276 1.607 1.00 0.00 O ATOM 0 H GLY A 35 -3.688 2.247 3.716 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.195 0.751 4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.064 1.858 2.793 1.00 0.00 H new ATOM 459 N CYS A 36 -3.659 -0.324 3.101 1.00 0.00 N ATOM 460 CA CYS A 36 -2.917 -1.371 2.413 1.00 0.00 C ATOM 461 C CYS A 36 -3.718 -2.671 2.358 1.00 0.00 C ATOM 462 O CYS A 36 -3.975 -3.299 3.388 1.00 0.00 O ATOM 463 CB CYS A 36 -1.585 -1.627 3.122 1.00 0.00 C ATOM 464 SG CYS A 36 -0.299 -0.392 2.766 1.00 0.00 S ATOM 0 H CYS A 36 -3.214 0.015 3.954 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.732 -1.032 1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.759 -1.654 4.198 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.217 -2.612 2.834 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.605 0.252 1.679 1.00 0.00 H new ATOM 469 N PRO A 37 -4.075 -3.121 1.144 1.00 0.00 N ATOM 470 CA PRO A 37 -4.769 -4.386 0.953 1.00 0.00 C ATOM 471 C PRO A 37 -3.807 -5.564 1.039 1.00 0.00 C ATOM 472 O PRO A 37 -4.221 -6.722 1.090 1.00 0.00 O ATOM 473 CB PRO A 37 -5.351 -4.256 -0.451 1.00 0.00 C ATOM 474 CG PRO A 37 -4.410 -3.354 -1.173 1.00 0.00 C ATOM 475 CD PRO A 37 -3.799 -2.445 -0.137 1.00 0.00 C ATOM 0 HA PRO A 37 -5.525 -4.574 1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.422 -5.227 -0.941 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.357 -3.838 -0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.639 -3.929 -1.686 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.935 -2.776 -1.934 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.728 -2.320 -0.299 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.245 -1.451 -0.167 1.00 0.00 H new ATOM 483 N ARG A 38 -2.520 -5.250 1.092 1.00 0.00 N ATOM 484 CA ARG A 38 -1.485 -6.260 1.242 1.00 0.00 C ATOM 485 C ARG A 38 -0.573 -5.895 2.402 1.00 0.00 C ATOM 486 O ARG A 38 0.650 -6.040 2.317 1.00 0.00 O ATOM 487 CB ARG A 38 -0.662 -6.393 -0.037 1.00 0.00 C ATOM 488 CG ARG A 38 -1.352 -7.174 -1.135 1.00 0.00 C ATOM 489 CD ARG A 38 -1.272 -6.424 -2.450 1.00 0.00 C ATOM 490 NE ARG A 38 -2.594 -6.051 -2.953 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.795 -5.139 -3.905 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.759 -4.578 -4.517 1.00 0.00 N ATOM 493 NH2 ARG A 38 -4.028 -4.815 -4.270 1.00 0.00 N ATOM 0 H ARG A 38 -2.167 -4.295 1.033 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.967 -7.217 1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.424 -5.396 -0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.284 -6.879 0.201 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.887 -8.154 -1.240 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.395 -7.343 -0.869 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.668 -5.526 -2.318 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.765 -7.043 -3.190 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.409 -6.515 -2.552 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.809 -4.845 -4.259 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.913 -3.881 -5.245 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.827 -5.264 -3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.177 -4.117 -4.999 1.00 0.00 H new