USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 155 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 120:sc= -0.482 USER MOD Set 1.2: A 18 CYS SG : rot -35:sc= -0.902 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.11 K(o=-8.6,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.1! C(o=-8.6!,f=-13!) USER MOD Single : A 14 LYS NZ :NH3+ 154:sc= -0.135 (180deg=-0.561) USER MOD Single : A 16 MET CE :methyl -138:sc= 0 (180deg=-0.0772) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 64:sc= 0.111 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 32 GLN : amide:sc= -1.35 K(o=-1.3,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -0.916 -6.376 -2.415 1.00 0.00 N ATOM 160 CA LYS A 14 0.137 -6.135 -1.436 1.00 0.00 C ATOM 161 C LYS A 14 0.975 -4.922 -1.825 1.00 0.00 C ATOM 162 O LYS A 14 0.863 -4.409 -2.939 1.00 0.00 O ATOM 163 CB LYS A 14 1.034 -7.368 -1.307 1.00 0.00 C ATOM 164 CG LYS A 14 0.570 -8.350 -0.245 1.00 0.00 C ATOM 165 CD LYS A 14 1.184 -8.037 1.110 1.00 0.00 C ATOM 166 CE LYS A 14 1.359 -9.296 1.946 1.00 0.00 C ATOM 167 NZ LYS A 14 2.345 -10.232 1.339 1.00 0.00 N ATOM 0 HA LYS A 14 -0.335 -5.935 -0.474 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.075 -7.879 -2.269 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.049 -7.046 -1.073 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.517 -8.319 -0.169 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.840 -9.363 -0.542 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.151 -7.555 0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.549 -7.330 1.644 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.687 -9.023 2.949 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.398 -9.799 2.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.766 -10.823 2.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.865 -10.839 0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.094 -9.688 0.864 1.00 0.00 H new ATOM 181 N CYS A 15 1.817 -4.469 -0.902 1.00 0.00 N ATOM 182 CA CYS A 15 2.675 -3.316 -1.149 1.00 0.00 C ATOM 183 C CYS A 15 3.969 -3.740 -1.839 1.00 0.00 C ATOM 184 O CYS A 15 4.722 -4.561 -1.317 1.00 0.00 O ATOM 185 CB CYS A 15 2.996 -2.602 0.166 1.00 0.00 C ATOM 186 SG CYS A 15 3.998 -1.094 -0.033 1.00 0.00 S ATOM 0 H CYS A 15 1.923 -4.883 0.024 1.00 0.00 H new ATOM 0 HA CYS A 15 2.140 -2.630 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.062 -2.342 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.525 -3.293 0.823 1.00 0.00 H new ATOM 0 HG CYS A 15 3.340 -0.072 0.428 1.00 0.00 H new ATOM 191 N MET A 16 4.218 -3.172 -3.015 1.00 0.00 N ATOM 192 CA MET A 16 5.421 -3.490 -3.776 1.00 0.00 C ATOM 193 C MET A 16 6.648 -2.834 -3.151 1.00 0.00 C ATOM 194 O MET A 16 7.755 -3.365 -3.232 1.00 0.00 O ATOM 195 CB MET A 16 5.267 -3.032 -5.227 1.00 0.00 C ATOM 196 CG MET A 16 6.508 -3.267 -6.073 1.00 0.00 C ATOM 197 SD MET A 16 7.681 -1.900 -5.979 1.00 0.00 S ATOM 198 CE MET A 16 6.883 -0.695 -7.037 1.00 0.00 C ATOM 0 H MET A 16 3.604 -2.490 -3.461 1.00 0.00 H new ATOM 0 HA MET A 16 5.559 -4.571 -3.756 1.00 0.00 H new ATOM 0 HB2 MET A 16 4.425 -3.557 -5.678 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.024 -1.970 -5.240 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.998 -4.184 -5.746 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.212 -3.416 -7.111 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.630 -0.213 -7.667 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.146 -1.194 -7.666 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.387 0.056 -6.423 1.00 0.00 H new ATOM 208 N GLU A 17 6.444 -1.677 -2.529 1.00 0.00 N ATOM 209 CA GLU A 17 7.535 -0.949 -1.892 1.00 0.00 C ATOM 210 C GLU A 17 8.193 -1.796 -0.806 1.00 0.00 C ATOM 211 O GLU A 17 9.399 -2.041 -0.839 1.00 0.00 O ATOM 212 CB GLU A 17 7.022 0.361 -1.292 1.00 0.00 C ATOM 213 CG GLU A 17 6.519 1.350 -2.330 1.00 0.00 C ATOM 214 CD GLU A 17 6.147 2.691 -1.726 1.00 0.00 C ATOM 215 OE1 GLU A 17 6.931 3.208 -0.903 1.00 0.00 O ATOM 216 OE2 GLU A 17 5.072 3.221 -2.075 1.00 0.00 O ATOM 0 H GLU A 17 5.533 -1.224 -2.453 1.00 0.00 H new ATOM 0 HA GLU A 17 8.281 -0.723 -2.654 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.216 0.139 -0.593 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.823 0.826 -0.718 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.288 1.498 -3.088 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.650 0.930 -2.836 1.00 0.00 H new ATOM 223 N CYS A 18 7.391 -2.240 0.157 1.00 0.00 N ATOM 224 CA CYS A 18 7.893 -3.058 1.254 1.00 0.00 C ATOM 225 C CYS A 18 7.032 -4.304 1.441 1.00 0.00 C ATOM 226 O CYS A 18 7.548 -5.413 1.571 1.00 0.00 O ATOM 227 CB CYS A 18 7.923 -2.246 2.550 1.00 0.00 C ATOM 228 SG CYS A 18 6.279 -1.729 3.142 1.00 0.00 S ATOM 0 H CYS A 18 6.390 -2.047 0.199 1.00 0.00 H new ATOM 0 HA CYS A 18 8.907 -3.372 1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.407 -2.839 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.538 -1.359 2.396 1.00 0.00 H new ATOM 0 HG CYS A 18 5.513 -1.469 2.124 1.00 0.00 H new ATOM 233 N GLY A 19 5.717 -4.112 1.452 1.00 0.00 N ATOM 234 CA GLY A 19 4.806 -5.229 1.623 1.00 0.00 C ATOM 235 C GLY A 19 4.000 -5.129 2.903 1.00 0.00 C ATOM 236 O GLY A 19 4.557 -5.164 4.001 1.00 0.00 O ATOM 0 H GLY A 19 5.266 -3.203 1.346 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.126 -5.273 0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.374 -6.160 1.626 1.00 0.00 H new ATOM 240 N LYS A 20 2.685 -5.002 2.764 1.00 0.00 N ATOM 241 CA LYS A 20 1.799 -4.896 3.918 1.00 0.00 C ATOM 242 C LYS A 20 0.357 -5.201 3.527 1.00 0.00 C ATOM 243 O LYS A 20 -0.171 -4.631 2.572 1.00 0.00 O ATOM 244 CB LYS A 20 1.889 -3.495 4.528 1.00 0.00 C ATOM 245 CG LYS A 20 1.224 -3.381 5.889 1.00 0.00 C ATOM 246 CD LYS A 20 1.835 -2.261 6.715 1.00 0.00 C ATOM 247 CE LYS A 20 1.133 -2.112 8.056 1.00 0.00 C ATOM 248 NZ LYS A 20 1.683 -3.047 9.077 1.00 0.00 N ATOM 0 H LYS A 20 2.208 -4.970 1.863 1.00 0.00 H new ATOM 0 HA LYS A 20 2.118 -5.629 4.659 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.938 -3.215 4.621 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.428 -2.781 3.846 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.157 -3.199 5.760 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.324 -4.325 6.424 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.894 -2.463 6.878 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.771 -1.323 6.163 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.238 -1.086 8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.066 -2.298 7.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.178 -2.915 9.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.560 -4.027 8.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.695 -2.853 9.216 1.00 0.00 H new ATOM 262 N ALA A 21 -0.276 -6.101 4.272 1.00 0.00 N ATOM 263 CA ALA A 21 -1.658 -6.479 4.004 1.00 0.00 C ATOM 264 C ALA A 21 -2.630 -5.505 4.662 1.00 0.00 C ATOM 265 O ALA A 21 -2.490 -5.172 5.839 1.00 0.00 O ATOM 266 CB ALA A 21 -1.921 -7.897 4.488 1.00 0.00 C ATOM 0 H ALA A 21 0.146 -6.582 5.066 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.817 -6.439 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.957 -8.166 4.281 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.256 -8.588 3.969 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.738 -7.955 5.561 1.00 0.00 H new ATOM 272 N PHE A 22 -3.615 -5.050 3.895 1.00 0.00 N ATOM 273 CA PHE A 22 -4.609 -4.112 4.403 1.00 0.00 C ATOM 274 C PHE A 22 -6.022 -4.596 4.091 1.00 0.00 C ATOM 275 O PHE A 22 -6.357 -4.867 2.938 1.00 0.00 O ATOM 276 CB PHE A 22 -4.388 -2.724 3.799 1.00 0.00 C ATOM 277 CG PHE A 22 -2.983 -2.218 3.957 1.00 0.00 C ATOM 278 CD1 PHE A 22 -2.609 -1.517 5.092 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.035 -2.445 2.972 1.00 0.00 C ATOM 280 CE1 PHE A 22 -1.317 -1.050 5.240 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.741 -1.981 3.115 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.381 -1.283 4.251 1.00 0.00 C ATOM 0 H PHE A 22 -3.746 -5.316 2.919 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.495 -4.051 5.485 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.638 -2.754 2.738 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.074 -2.019 4.268 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.335 -1.334 5.870 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.311 -2.991 2.082 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.039 -0.503 6.129 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.012 -2.164 2.339 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.630 -0.920 4.366 1.00 0.00 H new ATOM 292 N GLY A 23 -6.848 -4.703 5.127 1.00 0.00 N ATOM 293 CA GLY A 23 -8.215 -5.154 4.944 1.00 0.00 C ATOM 294 C GLY A 23 -9.048 -4.170 4.148 1.00 0.00 C ATOM 295 O GLY A 23 -9.640 -4.529 3.129 1.00 0.00 O ATOM 0 H GLY A 23 -6.595 -4.485 6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.211 -6.118 4.435 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.676 -5.311 5.919 1.00 0.00 H new ATOM 299 N ASP A 24 -9.097 -2.927 4.612 1.00 0.00 N ATOM 300 CA ASP A 24 -9.866 -1.887 3.936 1.00 0.00 C ATOM 301 C ASP A 24 -8.947 -0.956 3.152 1.00 0.00 C ATOM 302 O ASP A 24 -7.755 -0.858 3.438 1.00 0.00 O ATOM 303 CB ASP A 24 -10.680 -1.084 4.951 1.00 0.00 C ATOM 304 CG ASP A 24 -11.945 -0.503 4.349 1.00 0.00 C ATOM 305 OD1 ASP A 24 -12.421 -1.048 3.331 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.458 0.496 4.895 1.00 0.00 O ATOM 0 H ASP A 24 -8.614 -2.614 5.454 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.548 -2.370 3.236 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.943 -1.726 5.791 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.065 -0.276 5.348 1.00 0.00 H new ATOM 311 N ASN A 25 -9.511 -0.275 2.160 1.00 0.00 N ATOM 312 CA ASN A 25 -8.742 0.648 1.332 1.00 0.00 C ATOM 313 C ASN A 25 -8.275 1.850 2.147 1.00 0.00 C ATOM 314 O ASN A 25 -7.125 2.277 2.040 1.00 0.00 O ATOM 315 CB ASN A 25 -9.581 1.119 0.143 1.00 0.00 C ATOM 316 CG ASN A 25 -8.795 2.006 -0.804 1.00 0.00 C ATOM 317 OD1 ASN A 25 -8.828 3.232 -0.694 1.00 0.00 O ATOM 318 ND2 ASN A 25 -8.084 1.389 -1.740 1.00 0.00 N ATOM 0 H ASN A 25 -10.497 -0.345 1.910 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.864 0.119 0.962 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.954 0.251 -0.401 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.451 1.664 0.509 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.535 1.934 -2.405 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.086 0.370 -1.794 1.00 0.00 H new ATOM 325 N SER A 26 -9.174 2.391 2.963 1.00 0.00 N ATOM 326 CA SER A 26 -8.856 3.545 3.795 1.00 0.00 C ATOM 327 C SER A 26 -7.498 3.371 4.469 1.00 0.00 C ATOM 328 O SER A 26 -6.589 4.179 4.277 1.00 0.00 O ATOM 329 CB SER A 26 -9.940 3.753 4.853 1.00 0.00 C ATOM 330 OG SER A 26 -9.673 4.901 5.639 1.00 0.00 O ATOM 0 H SER A 26 -10.129 2.048 3.066 1.00 0.00 H new ATOM 0 HA SER A 26 -8.813 4.424 3.152 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.910 3.858 4.368 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.999 2.874 5.495 1.00 0.00 H new ATOM 0 HG SER A 26 -10.382 5.012 6.307 1.00 0.00 H new ATOM 336 N SER A 27 -7.368 2.310 5.259 1.00 0.00 N ATOM 337 CA SER A 27 -6.123 2.031 5.965 1.00 0.00 C ATOM 338 C SER A 27 -4.967 1.864 4.983 1.00 0.00 C ATOM 339 O SER A 27 -3.900 2.452 5.159 1.00 0.00 O ATOM 340 CB SER A 27 -6.269 0.770 6.819 1.00 0.00 C ATOM 341 OG SER A 27 -7.338 0.897 7.739 1.00 0.00 O ATOM 0 H SER A 27 -8.109 1.630 5.426 1.00 0.00 H new ATOM 0 HA SER A 27 -5.904 2.878 6.615 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.441 -0.092 6.174 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.341 0.584 7.359 1.00 0.00 H new ATOM 0 HG SER A 27 -7.411 0.077 8.271 1.00 0.00 H new ATOM 347 N CYS A 28 -5.189 1.058 3.950 1.00 0.00 N ATOM 348 CA CYS A 28 -4.166 0.812 2.940 1.00 0.00 C ATOM 349 C CYS A 28 -3.510 2.117 2.501 1.00 0.00 C ATOM 350 O CYS A 28 -2.319 2.334 2.728 1.00 0.00 O ATOM 351 CB CYS A 28 -4.775 0.102 1.730 1.00 0.00 C ATOM 352 SG CYS A 28 -3.586 -0.282 0.423 1.00 0.00 S ATOM 0 H CYS A 28 -6.067 0.564 3.790 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.402 0.172 3.381 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.244 -0.824 2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.565 0.728 1.315 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.701 -1.121 0.874 1.00 0.00 H new ATOM 358 N THR A 29 -4.295 2.985 1.868 1.00 0.00 N ATOM 359 CA THR A 29 -3.790 4.267 1.395 1.00 0.00 C ATOM 360 C THR A 29 -2.888 4.921 2.435 1.00 0.00 C ATOM 361 O THR A 29 -1.767 5.328 2.129 1.00 0.00 O ATOM 362 CB THR A 29 -4.941 5.231 1.051 1.00 0.00 C ATOM 363 OG1 THR A 29 -5.814 4.629 0.089 1.00 0.00 O ATOM 364 CG2 THR A 29 -4.402 6.544 0.502 1.00 0.00 C ATOM 0 H THR A 29 -5.283 2.822 1.672 1.00 0.00 H new ATOM 0 HA THR A 29 -3.212 4.066 0.493 1.00 0.00 H new ATOM 0 HB THR A 29 -5.497 5.438 1.966 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.544 5.248 -0.123 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.233 7.208 0.266 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.761 7.015 1.248 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.825 6.351 -0.402 1.00 0.00 H new ATOM 372 N GLN A 30 -3.384 5.019 3.664 1.00 0.00 N ATOM 373 CA GLN A 30 -2.621 5.624 4.749 1.00 0.00 C ATOM 374 C GLN A 30 -1.170 5.156 4.722 1.00 0.00 C ATOM 375 O GLN A 30 -0.244 5.963 4.808 1.00 0.00 O ATOM 376 CB GLN A 30 -3.254 5.281 6.099 1.00 0.00 C ATOM 377 CG GLN A 30 -2.978 6.314 7.180 1.00 0.00 C ATOM 378 CD GLN A 30 -3.405 5.846 8.557 1.00 0.00 C ATOM 379 OE1 GLN A 30 -4.257 4.967 8.690 1.00 0.00 O ATOM 380 NE2 GLN A 30 -2.812 6.431 9.591 1.00 0.00 N ATOM 0 H GLN A 30 -4.310 4.687 3.933 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.638 6.705 4.611 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.332 5.181 5.971 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.881 4.312 6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.913 6.545 7.193 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.502 7.238 6.936 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.111 7.155 9.434 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.057 6.156 10.542 1.00 0.00 H new ATOM 389 N HIS A 31 -0.978 3.846 4.601 1.00 0.00 N ATOM 390 CA HIS A 31 0.362 3.270 4.562 1.00 0.00 C ATOM 391 C HIS A 31 1.311 4.156 3.760 1.00 0.00 C ATOM 392 O HIS A 31 2.453 4.377 4.161 1.00 0.00 O ATOM 393 CB HIS A 31 0.319 1.867 3.954 1.00 0.00 C ATOM 394 CG HIS A 31 1.662 1.211 3.867 1.00 0.00 C ATOM 395 ND1 HIS A 31 2.385 0.827 4.977 1.00 0.00 N ATOM 396 CD2 HIS A 31 2.414 0.869 2.794 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.524 0.279 4.591 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.565 0.292 3.270 1.00 0.00 N ATOM 0 H HIS A 31 -1.733 3.164 4.528 1.00 0.00 H new ATOM 0 HA HIS A 31 0.733 3.204 5.585 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.344 1.241 4.551 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.113 1.926 2.955 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.156 1.022 1.756 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.290 -0.113 5.244 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.328 -0.068 2.697 1.00 0.00 H new ATOM 406 N GLN A 32 0.830 4.658 2.628 1.00 0.00 N ATOM 407 CA GLN A 32 1.637 5.518 1.770 1.00 0.00 C ATOM 408 C GLN A 32 2.320 6.611 2.585 1.00 0.00 C ATOM 409 O GLN A 32 3.521 6.845 2.445 1.00 0.00 O ATOM 410 CB GLN A 32 0.768 6.146 0.680 1.00 0.00 C ATOM 411 CG GLN A 32 0.363 5.170 -0.413 1.00 0.00 C ATOM 412 CD GLN A 32 -0.439 5.830 -1.518 1.00 0.00 C ATOM 413 OE1 GLN A 32 0.120 6.467 -2.411 1.00 0.00 O ATOM 414 NE2 GLN A 32 -1.758 5.681 -1.462 1.00 0.00 N ATOM 0 H GLN A 32 -0.114 4.484 2.283 1.00 0.00 H new ATOM 0 HA GLN A 32 2.406 4.904 1.302 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.131 6.560 1.137 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.309 6.978 0.230 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.258 4.717 -0.840 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.225 4.363 0.025 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.179 5.144 -0.703 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.350 6.103 -2.178 1.00 0.00 H new ATOM 423 N ARG A 33 1.548 7.279 3.436 1.00 0.00 N ATOM 424 CA ARG A 33 2.079 8.349 4.272 1.00 0.00 C ATOM 425 C ARG A 33 3.339 7.894 5.002 1.00 0.00 C ATOM 426 O ARG A 33 4.337 8.614 5.048 1.00 0.00 O ATOM 427 CB ARG A 33 1.026 8.804 5.285 1.00 0.00 C ATOM 428 CG ARG A 33 1.072 8.037 6.596 1.00 0.00 C ATOM 429 CD ARG A 33 0.035 8.556 7.581 1.00 0.00 C ATOM 430 NE ARG A 33 0.300 9.935 7.979 1.00 0.00 N ATOM 431 CZ ARG A 33 -0.107 10.992 7.284 1.00 0.00 C ATOM 432 NH1 ARG A 33 -0.794 10.827 6.162 1.00 0.00 N ATOM 433 NH2 ARG A 33 0.174 12.217 7.711 1.00 0.00 N ATOM 0 H ARG A 33 0.552 7.098 3.565 1.00 0.00 H new ATOM 0 HA ARG A 33 2.337 9.187 3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.166 9.865 5.490 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.036 8.692 4.843 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.897 6.978 6.406 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.066 8.122 7.034 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.956 8.493 7.131 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.025 7.919 8.466 1.00 0.00 H new ATOM 0 HE ARG A 33 0.826 10.096 8.838 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.011 9.887 5.831 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.105 11.640 5.630 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.703 12.348 8.573 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.139 13.028 7.177 1.00 0.00 H new ATOM 447 N LEU A 34 3.287 6.695 5.571 1.00 0.00 N ATOM 448 CA LEU A 34 4.424 6.143 6.300 1.00 0.00 C ATOM 449 C LEU A 34 5.662 6.081 5.411 1.00 0.00 C ATOM 450 O LEU A 34 6.761 6.441 5.833 1.00 0.00 O ATOM 451 CB LEU A 34 4.089 4.746 6.825 1.00 0.00 C ATOM 452 CG LEU A 34 3.026 4.679 7.923 1.00 0.00 C ATOM 453 CD1 LEU A 34 2.556 3.247 8.123 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.567 5.252 9.225 1.00 0.00 C ATOM 0 H LEU A 34 2.469 6.086 5.542 1.00 0.00 H new ATOM 0 HA LEU A 34 4.637 6.800 7.143 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.756 4.135 5.986 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.005 4.293 7.205 1.00 0.00 H new ATOM 0 HG LEU A 34 2.171 5.280 7.613 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.800 3.218 8.908 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.128 2.871 7.193 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.402 2.623 8.411 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.797 5.196 9.995 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.438 4.678 9.541 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.854 6.293 9.073 1.00 0.00 H new ATOM 466 N HIS A 35 5.476 5.623 4.177 1.00 0.00 N ATOM 467 CA HIS A 35 6.577 5.516 3.226 1.00 0.00 C ATOM 468 C HIS A 35 7.246 6.871 3.016 1.00 0.00 C ATOM 469 O HIS A 35 8.473 6.969 2.964 1.00 0.00 O ATOM 470 CB HIS A 35 6.075 4.969 1.890 1.00 0.00 C ATOM 471 CG HIS A 35 6.125 3.475 1.797 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.060 2.711 2.464 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.349 2.604 1.112 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.857 1.435 2.191 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.824 1.343 1.373 1.00 0.00 N ATOM 0 H HIS A 35 4.573 5.320 3.812 1.00 0.00 H new ATOM 0 HA HIS A 35 7.314 4.826 3.637 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.048 5.300 1.734 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.673 5.395 1.085 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.511 2.854 0.478 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.437 0.607 2.572 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.441 0.476 0.996 1.00 0.00 H new