USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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 15 CYS SG : rot 173:sc= -0.215 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.573 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.217 K(o=-4.4,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.43! C(o=-4.4!,f=-8.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.299 K(o=-0.3,f=-3.4!) USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0151) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 24 GLN : amide:sc= -0.0272 X(o=-0.027,f=-0.027) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.752! C(o=-2.3!,f=-0.75!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.578 X(o=-0.58,f=-0.13) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0869 K(o=-0.087,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.121 -3.694 -2.417 1.00 0.00 N ATOM 136 CA TYR A 13 -1.798 -3.104 -2.249 1.00 0.00 C ATOM 137 C TYR A 13 -0.751 -4.181 -1.978 1.00 0.00 C ATOM 138 O TYR A 13 -0.812 -4.884 -0.969 1.00 0.00 O ATOM 139 CB TYR A 13 -1.810 -2.091 -1.103 1.00 0.00 C ATOM 140 CG TYR A 13 -2.827 -0.987 -1.283 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.521 0.155 -2.012 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.095 -1.086 -0.723 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.447 1.167 -2.178 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.028 -0.080 -0.885 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.699 1.045 -1.613 1.00 0.00 C ATOM 146 OH TYR A 13 -5.625 2.049 -1.777 1.00 0.00 O ATOM 0 HA TYR A 13 -1.536 -2.593 -3.175 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.015 -2.614 -0.169 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.818 -1.649 -1.010 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.542 0.254 -2.457 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.356 -1.964 -0.151 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.192 2.049 -2.747 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.010 -0.174 -0.444 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.456 1.806 -1.317 1.00 0.00 H new ATOM 156 N LYS A 14 0.209 -4.305 -2.888 1.00 0.00 N ATOM 157 CA LYS A 14 1.272 -5.294 -2.750 1.00 0.00 C ATOM 158 C LYS A 14 2.590 -4.757 -3.298 1.00 0.00 C ATOM 159 O LYS A 14 2.719 -4.506 -4.497 1.00 0.00 O ATOM 160 CB LYS A 14 0.893 -6.585 -3.478 1.00 0.00 C ATOM 161 CG LYS A 14 2.019 -7.602 -3.539 1.00 0.00 C ATOM 162 CD LYS A 14 1.680 -8.754 -4.471 1.00 0.00 C ATOM 163 CE LYS A 14 2.360 -10.043 -4.033 1.00 0.00 C ATOM 164 NZ LYS A 14 2.507 -11.003 -5.162 1.00 0.00 N ATOM 0 H LYS A 14 0.273 -3.733 -3.730 1.00 0.00 H new ATOM 0 HA LYS A 14 1.400 -5.507 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.035 -7.035 -2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.580 -6.341 -4.493 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.933 -7.115 -3.879 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.217 -7.988 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.600 -8.900 -4.493 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.989 -8.505 -5.486 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.343 -9.813 -3.621 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.780 -10.507 -3.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.974 -11.868 -4.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.568 -11.242 -5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.082 -10.570 -5.913 1.00 0.00 H new ATOM 178 N CYS A 15 3.566 -4.583 -2.414 1.00 0.00 N ATOM 179 CA CYS A 15 4.875 -4.077 -2.809 1.00 0.00 C ATOM 180 C CYS A 15 5.453 -4.900 -3.957 1.00 0.00 C ATOM 181 O CYS A 15 5.139 -6.079 -4.108 1.00 0.00 O ATOM 182 CB CYS A 15 5.835 -4.099 -1.617 1.00 0.00 C ATOM 183 SG CYS A 15 7.524 -3.545 -2.013 1.00 0.00 S ATOM 0 H CYS A 15 3.475 -4.785 -1.418 1.00 0.00 H new ATOM 0 HA CYS A 15 4.752 -3.049 -3.149 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.432 -3.465 -0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.880 -5.113 -1.219 1.00 0.00 H new ATOM 0 HG CYS A 15 8.217 -3.450 -0.918 1.00 0.00 H new ATOM 188 N ASN A 16 6.300 -4.268 -4.763 1.00 0.00 N ATOM 189 CA ASN A 16 6.922 -4.941 -5.897 1.00 0.00 C ATOM 190 C ASN A 16 8.376 -5.289 -5.593 1.00 0.00 C ATOM 191 O ASN A 16 8.891 -6.303 -6.061 1.00 0.00 O ATOM 192 CB ASN A 16 6.848 -4.057 -7.144 1.00 0.00 C ATOM 193 CG ASN A 16 5.477 -3.435 -7.332 1.00 0.00 C ATOM 194 OD1 ASN A 16 5.209 -2.338 -6.842 1.00 0.00 O ATOM 195 ND2 ASN A 16 4.602 -4.136 -8.043 1.00 0.00 N ATOM 0 H ASN A 16 6.571 -3.291 -4.652 1.00 0.00 H new ATOM 0 HA ASN A 16 6.377 -5.866 -6.082 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.595 -3.267 -7.071 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.098 -4.652 -8.023 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.664 -3.769 -8.202 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.868 -5.041 -8.430 1.00 0.00 H new ATOM 202 N GLU A 17 9.029 -4.441 -4.805 1.00 0.00 N ATOM 203 CA GLU A 17 10.424 -4.660 -4.439 1.00 0.00 C ATOM 204 C GLU A 17 10.614 -6.044 -3.825 1.00 0.00 C ATOM 205 O GLU A 17 11.399 -6.853 -4.321 1.00 0.00 O ATOM 206 CB GLU A 17 10.890 -3.585 -3.454 1.00 0.00 C ATOM 207 CG GLU A 17 11.085 -2.220 -4.092 1.00 0.00 C ATOM 208 CD GLU A 17 12.151 -2.226 -5.170 1.00 0.00 C ATOM 209 OE1 GLU A 17 13.287 -2.655 -4.880 1.00 0.00 O ATOM 210 OE2 GLU A 17 11.848 -1.800 -6.305 1.00 0.00 O ATOM 0 H GLU A 17 8.616 -3.597 -4.408 1.00 0.00 H new ATOM 0 HA GLU A 17 11.026 -4.598 -5.346 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.160 -3.500 -2.649 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.829 -3.902 -3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.141 -1.886 -4.522 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.357 -1.499 -3.321 1.00 0.00 H new ATOM 217 N CYS A 18 9.891 -6.310 -2.743 1.00 0.00 N ATOM 218 CA CYS A 18 9.979 -7.594 -2.059 1.00 0.00 C ATOM 219 C CYS A 18 8.763 -8.462 -2.372 1.00 0.00 C ATOM 220 O CYS A 18 8.894 -9.650 -2.663 1.00 0.00 O ATOM 221 CB CYS A 18 10.095 -7.385 -0.548 1.00 0.00 C ATOM 222 SG CYS A 18 8.680 -6.508 0.192 1.00 0.00 S ATOM 0 H CYS A 18 9.236 -5.652 -2.320 1.00 0.00 H new ATOM 0 HA CYS A 18 10.872 -8.107 -2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.200 -8.356 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.006 -6.825 -0.338 1.00 0.00 H new ATOM 0 HG CYS A 18 8.342 -5.510 -0.569 1.00 0.00 H new ATOM 227 N GLY A 19 7.581 -7.858 -2.310 1.00 0.00 N ATOM 228 CA GLY A 19 6.359 -8.589 -2.589 1.00 0.00 C ATOM 229 C GLY A 19 5.472 -8.725 -1.367 1.00 0.00 C ATOM 230 O GLY A 19 4.791 -9.736 -1.194 1.00 0.00 O ATOM 0 H GLY A 19 7.448 -6.875 -2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.807 -8.080 -3.379 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.610 -9.581 -2.964 1.00 0.00 H new ATOM 234 N LYS A 20 5.482 -7.706 -0.514 1.00 0.00 N ATOM 235 CA LYS A 20 4.674 -7.715 0.699 1.00 0.00 C ATOM 236 C LYS A 20 3.247 -7.263 0.406 1.00 0.00 C ATOM 237 O LYS A 20 2.945 -6.802 -0.695 1.00 0.00 O ATOM 238 CB LYS A 20 5.299 -6.807 1.760 1.00 0.00 C ATOM 239 CG LYS A 20 6.305 -7.515 2.651 1.00 0.00 C ATOM 240 CD LYS A 20 7.259 -6.531 3.307 1.00 0.00 C ATOM 241 CE LYS A 20 6.614 -5.842 4.500 1.00 0.00 C ATOM 242 NZ LYS A 20 6.560 -6.731 5.693 1.00 0.00 N ATOM 0 H LYS A 20 6.042 -6.863 -0.641 1.00 0.00 H new ATOM 0 HA LYS A 20 4.643 -8.737 1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.791 -5.969 1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.507 -6.390 2.381 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.777 -8.079 3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.872 -8.234 2.061 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.159 -7.055 3.630 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.570 -5.783 2.578 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.175 -4.940 4.745 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.604 -5.528 4.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.224 -6.189 6.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.908 -7.520 5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.510 -7.105 5.890 1.00 0.00 H new ATOM 256 N VAL A 21 2.372 -7.398 1.398 1.00 0.00 N ATOM 257 CA VAL A 21 0.977 -7.001 1.247 1.00 0.00 C ATOM 258 C VAL A 21 0.512 -6.166 2.434 1.00 0.00 C ATOM 259 O VAL A 21 0.792 -6.496 3.587 1.00 0.00 O ATOM 260 CB VAL A 21 0.057 -8.228 1.103 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.399 -7.796 1.020 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.449 -9.047 -0.117 1.00 0.00 C ATOM 0 H VAL A 21 2.605 -7.779 2.315 1.00 0.00 H new ATOM 0 HA VAL A 21 0.915 -6.401 0.339 1.00 0.00 H new ATOM 0 HB VAL A 21 0.175 -8.855 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.034 -8.676 0.919 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.670 -7.255 1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.537 -7.147 0.155 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.211 -9.910 -0.203 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.361 -8.431 -1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.479 -9.387 -0.011 1.00 0.00 H new ATOM 272 N PHE A 22 -0.202 -5.083 2.146 1.00 0.00 N ATOM 273 CA PHE A 22 -0.707 -4.200 3.190 1.00 0.00 C ATOM 274 C PHE A 22 -2.176 -3.862 2.954 1.00 0.00 C ATOM 275 O PHE A 22 -2.639 -3.812 1.813 1.00 0.00 O ATOM 276 CB PHE A 22 0.121 -2.914 3.245 1.00 0.00 C ATOM 277 CG PHE A 22 1.603 -3.155 3.228 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.263 -3.416 2.038 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.338 -3.120 4.402 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.627 -3.638 2.018 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.702 -3.341 4.389 1.00 0.00 C ATOM 282 CZ PHE A 22 4.347 -3.601 3.196 1.00 0.00 C ATOM 0 H PHE A 22 -0.444 -4.796 1.198 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.621 -4.721 4.144 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.146 -2.283 2.398 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.139 -2.362 4.148 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.704 -3.446 1.114 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.839 -2.918 5.338 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.129 -3.840 1.083 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.263 -3.310 5.311 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.413 -3.775 3.184 1.00 0.00 H new ATOM 292 N THR A 23 -2.907 -3.631 4.040 1.00 0.00 N ATOM 293 CA THR A 23 -4.323 -3.300 3.953 1.00 0.00 C ATOM 294 C THR A 23 -4.524 -1.856 3.507 1.00 0.00 C ATOM 295 O THR A 23 -5.287 -1.584 2.581 1.00 0.00 O ATOM 296 CB THR A 23 -5.034 -3.512 5.302 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.453 -2.666 6.301 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.937 -4.965 5.743 1.00 0.00 C ATOM 0 H THR A 23 -2.541 -3.667 4.991 1.00 0.00 H new ATOM 0 HA THR A 23 -4.759 -3.970 3.212 1.00 0.00 H new ATOM 0 HB THR A 23 -6.086 -3.256 5.176 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.912 -2.806 7.155 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.447 -5.090 6.698 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.406 -5.604 4.995 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.889 -5.243 5.852 1.00 0.00 H new ATOM 306 N GLN A 24 -3.834 -0.935 4.172 1.00 0.00 N ATOM 307 CA GLN A 24 -3.937 0.481 3.842 1.00 0.00 C ATOM 308 C GLN A 24 -2.731 0.941 3.031 1.00 0.00 C ATOM 309 O GLN A 24 -1.616 0.463 3.233 1.00 0.00 O ATOM 310 CB GLN A 24 -4.056 1.316 5.119 1.00 0.00 C ATOM 311 CG GLN A 24 -5.469 1.375 5.678 1.00 0.00 C ATOM 312 CD GLN A 24 -6.376 2.286 4.876 1.00 0.00 C ATOM 313 OE1 GLN A 24 -7.171 1.825 4.056 1.00 0.00 O ATOM 314 NE2 GLN A 24 -6.263 3.589 5.108 1.00 0.00 N ATOM 0 H GLN A 24 -3.198 -1.144 4.942 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.833 0.623 3.238 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.391 0.902 5.877 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.713 2.330 4.914 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.892 0.370 5.694 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.433 1.722 6.711 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.591 3.928 5.796 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.848 4.250 4.598 1.00 0.00 H new ATOM 323 N ASN A 25 -2.963 1.873 2.111 1.00 0.00 N ATOM 324 CA ASN A 25 -1.894 2.397 1.268 1.00 0.00 C ATOM 325 C ASN A 25 -0.774 2.991 2.116 1.00 0.00 C ATOM 326 O ASN A 25 0.405 2.731 1.875 1.00 0.00 O ATOM 327 CB ASN A 25 -2.445 3.458 0.313 1.00 0.00 C ATOM 328 CG ASN A 25 -2.504 4.833 0.950 1.00 0.00 C ATOM 329 OD1 ASN A 25 -3.375 4.989 1.940 1.00 0.00 O flip ATOM 330 ND2 ASN A 25 -1.775 5.744 0.556 1.00 0.00 N flip ATOM 0 H ASN A 25 -3.881 2.280 1.931 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.485 1.571 0.686 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.820 3.500 -0.579 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.444 3.167 -0.011 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.120 5.579 -0.208 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.826 6.664 0.994 1.00 0.00 H new ATOM 337 N SER A 26 -1.151 3.789 3.109 1.00 0.00 N ATOM 338 CA SER A 26 -0.178 4.423 3.991 1.00 0.00 C ATOM 339 C SER A 26 0.851 3.409 4.484 1.00 0.00 C ATOM 340 O SER A 26 2.043 3.707 4.566 1.00 0.00 O ATOM 341 CB SER A 26 -0.885 5.069 5.184 1.00 0.00 C ATOM 342 OG SER A 26 -1.565 6.250 4.795 1.00 0.00 O ATOM 0 H SER A 26 -2.123 4.012 3.323 1.00 0.00 H new ATOM 0 HA SER A 26 0.341 5.195 3.423 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.594 4.363 5.617 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.156 5.304 5.959 1.00 0.00 H new ATOM 0 HG SER A 26 -2.010 6.643 5.575 1.00 0.00 H new ATOM 348 N HIS A 27 0.381 2.209 4.810 1.00 0.00 N ATOM 349 CA HIS A 27 1.258 1.149 5.293 1.00 0.00 C ATOM 350 C HIS A 27 2.254 0.734 4.215 1.00 0.00 C ATOM 351 O HIS A 27 3.389 0.360 4.514 1.00 0.00 O ATOM 352 CB HIS A 27 0.436 -0.060 5.738 1.00 0.00 C ATOM 353 CG HIS A 27 -0.511 0.238 6.859 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.085 -0.742 7.641 1.00 0.00 N ATOM 355 CD2 HIS A 27 -0.982 1.416 7.330 1.00 0.00 C ATOM 356 CE1 HIS A 27 -1.869 -0.180 8.542 1.00 0.00 C ATOM 357 NE2 HIS A 27 -1.825 1.129 8.376 1.00 0.00 N ATOM 0 H HIS A 27 -0.603 1.947 4.748 1.00 0.00 H new ATOM 0 HA HIS A 27 1.815 1.534 6.148 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.130 -0.437 4.886 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.114 -0.855 6.048 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.740 2.399 6.954 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.448 -0.703 9.289 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.334 1.815 8.933 1.00 0.00 H new ATOM 365 N LEU A 28 1.822 0.801 2.960 1.00 0.00 N ATOM 366 CA LEU A 28 2.676 0.432 1.836 1.00 0.00 C ATOM 367 C LEU A 28 3.585 1.590 1.439 1.00 0.00 C ATOM 368 O LEU A 28 4.807 1.510 1.572 1.00 0.00 O ATOM 369 CB LEU A 28 1.822 0.005 0.641 1.00 0.00 C ATOM 370 CG LEU A 28 2.540 -0.061 -0.707 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.339 -1.349 -0.825 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.541 0.056 -1.850 1.00 0.00 C ATOM 0 H LEU A 28 0.886 1.107 2.695 1.00 0.00 H new ATOM 0 HA LEU A 28 3.301 -0.405 2.146 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.400 -0.977 0.854 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.986 0.698 0.551 1.00 0.00 H new ATOM 0 HG LEU A 28 3.233 0.778 -0.769 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.843 -1.377 -1.791 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.081 -1.391 -0.028 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.667 -2.203 -0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.070 0.007 -2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.823 -0.762 -1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.014 1.007 -1.776 1.00 0.00 H new ATOM 384 N THR A 29 2.981 2.670 0.951 1.00 0.00 N ATOM 385 CA THR A 29 3.735 3.845 0.535 1.00 0.00 C ATOM 386 C THR A 29 4.881 4.132 1.499 1.00 0.00 C ATOM 387 O THR A 29 5.880 4.745 1.124 1.00 0.00 O ATOM 388 CB THR A 29 2.831 5.089 0.445 1.00 0.00 C ATOM 389 OG1 THR A 29 3.628 6.258 0.222 1.00 0.00 O ATOM 390 CG2 THR A 29 2.017 5.260 1.718 1.00 0.00 C ATOM 0 H THR A 29 1.971 2.754 0.835 1.00 0.00 H new ATOM 0 HA THR A 29 4.141 3.627 -0.453 1.00 0.00 H new ATOM 0 HB THR A 29 2.144 4.952 -0.390 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.046 7.044 0.164 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.387 6.145 1.631 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.390 4.381 1.870 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.690 5.377 2.567 1.00 0.00 H new ATOM 398 N ASN A 30 4.729 3.686 2.741 1.00 0.00 N ATOM 399 CA ASN A 30 5.753 3.895 3.759 1.00 0.00 C ATOM 400 C ASN A 30 6.801 2.788 3.713 1.00 0.00 C ATOM 401 O ASN A 30 8.003 3.054 3.735 1.00 0.00 O ATOM 402 CB ASN A 30 5.115 3.952 5.149 1.00 0.00 C ATOM 403 CG ASN A 30 6.007 4.637 6.166 1.00 0.00 C ATOM 404 OD1 ASN A 30 7.221 4.432 6.183 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.407 5.457 7.022 1.00 0.00 N ATOM 0 H ASN A 30 3.907 3.178 3.067 1.00 0.00 H new ATOM 0 HA ASN A 30 6.246 4.845 3.553 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.164 4.482 5.088 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.895 2.939 5.487 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.955 5.946 7.729 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.398 5.597 6.972 1.00 0.00 H new ATOM 412 N HIS A 31 6.337 1.544 3.647 1.00 0.00 N ATOM 413 CA HIS A 31 7.234 0.395 3.596 1.00 0.00 C ATOM 414 C HIS A 31 8.364 0.631 2.598 1.00 0.00 C ATOM 415 O HIS A 31 9.541 0.569 2.953 1.00 0.00 O ATOM 416 CB HIS A 31 6.459 -0.868 3.217 1.00 0.00 C ATOM 417 CG HIS A 31 7.305 -1.916 2.562 1.00 0.00 C ATOM 418 ND1 HIS A 31 8.256 -2.648 3.242 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.339 -2.355 1.282 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.838 -3.491 2.408 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.300 -3.333 1.212 1.00 0.00 N ATOM 0 H HIS A 31 5.345 1.306 3.628 1.00 0.00 H new ATOM 0 HA HIS A 31 7.669 0.262 4.586 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.004 -1.288 4.114 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.645 -0.597 2.544 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.475 -2.553 4.234 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.724 -2.002 0.467 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.621 -4.191 2.661 1.00 0.00 H new ATOM 429 N TRP A 32 7.997 0.902 1.351 1.00 0.00 N ATOM 430 CA TRP A 32 8.980 1.147 0.302 1.00 0.00 C ATOM 431 C TRP A 32 10.185 1.903 0.851 1.00 0.00 C ATOM 432 O TRP A 32 11.317 1.683 0.419 1.00 0.00 O ATOM 433 CB TRP A 32 8.347 1.936 -0.845 1.00 0.00 C ATOM 434 CG TRP A 32 7.667 1.067 -1.860 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.525 0.341 -1.683 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.089 0.833 -3.208 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.211 -0.331 -2.840 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.155 -0.045 -3.790 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.164 1.281 -3.980 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.266 -0.483 -5.107 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.273 0.846 -5.287 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.328 -0.029 -5.840 1.00 0.00 C ATOM 0 H TRP A 32 7.027 0.958 1.042 1.00 0.00 H new ATOM 0 HA TRP A 32 9.320 0.182 -0.075 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.622 2.640 -0.436 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.119 2.525 -1.340 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.952 0.301 -0.768 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.406 -0.943 -2.970 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.897 1.955 -3.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.539 -1.158 -5.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.100 1.186 -5.893 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.440 -0.351 -6.865 1.00 0.00 H new ATOM 453 N ARG A 33 9.935 2.795 1.804 1.00 0.00 N ATOM 454 CA ARG A 33 11.000 3.584 2.411 1.00 0.00 C ATOM 455 C ARG A 33 12.202 2.707 2.749 1.00 0.00 C ATOM 456 O ARG A 33 13.341 3.047 2.429 1.00 0.00 O ATOM 457 CB ARG A 33 10.491 4.280 3.674 1.00 0.00 C ATOM 458 CG ARG A 33 9.397 5.301 3.409 1.00 0.00 C ATOM 459 CD ARG A 33 9.974 6.685 3.160 1.00 0.00 C ATOM 460 NE ARG A 33 10.251 6.917 1.745 1.00 0.00 N ATOM 461 CZ ARG A 33 10.601 8.098 1.249 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.717 9.149 2.048 1.00 0.00 N ATOM 463 NH2 ARG A 33 10.837 8.230 -0.051 1.00 0.00 N ATOM 0 H ARG A 33 9.004 2.989 2.172 1.00 0.00 H new ATOM 0 HA ARG A 33 11.315 4.339 1.690 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.114 3.527 4.366 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.327 4.776 4.167 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.809 4.990 2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.718 5.337 4.261 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.275 7.439 3.521 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.894 6.803 3.733 1.00 0.00 H new ATOM 0 HE ARG A 33 10.171 6.129 1.103 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.537 9.052 3.047 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.986 10.055 1.664 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.749 7.424 -0.670 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.106 9.138 -0.431 1.00 0.00 H new ATOM 477 N ILE A 34 11.939 1.577 3.398 1.00 0.00 N ATOM 478 CA ILE A 34 12.998 0.652 3.779 1.00 0.00 C ATOM 479 C ILE A 34 13.788 0.189 2.559 1.00 0.00 C ATOM 480 O ILE A 34 14.995 -0.042 2.639 1.00 0.00 O ATOM 481 CB ILE A 34 12.433 -0.581 4.509 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.652 -1.464 3.534 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.548 -0.150 5.668 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.501 -2.518 2.859 1.00 0.00 C ATOM 0 H ILE A 34 11.002 1.281 3.670 1.00 0.00 H new ATOM 0 HA ILE A 34 13.661 1.192 4.455 1.00 0.00 H new ATOM 0 HB ILE A 34 13.264 -1.162 4.909 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.839 -1.953 4.071 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.196 -0.833 2.771 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.156 -1.032 6.174 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.133 0.442 6.372 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.720 0.449 5.290 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.881 -3.106 2.182 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.299 -2.036 2.294 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.936 -3.173 3.614 1.00 0.00 H new ATOM 496 N HIS A 35 13.100 0.056 1.430 1.00 0.00 N ATOM 497 CA HIS A 35 13.738 -0.377 0.192 1.00 0.00 C ATOM 498 C HIS A 35 14.630 0.724 -0.373 1.00 0.00 C ATOM 499 O HIS A 35 15.682 0.450 -0.952 1.00 0.00 O ATOM 500 CB HIS A 35 12.681 -0.773 -0.840 1.00 0.00 C ATOM 501 CG HIS A 35 12.094 -2.131 -0.605 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.861 -3.251 -0.361 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.806 -2.546 -0.575 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.070 -4.296 -0.194 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.818 -3.895 -0.318 1.00 0.00 N ATOM 0 H HIS A 35 12.101 0.242 1.347 1.00 0.00 H new ATOM 0 HA HIS A 35 14.359 -1.244 0.416 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.880 -0.033 -0.830 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.127 -0.746 -1.834 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.931 -1.931 -0.725 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.393 -5.306 0.009 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.994 -4.490 -0.236 1.00 0.00 H new