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 130:sc= -1.19 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.247 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.79! K(o=-4.5!,f=-7.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.258 K(o=-4.5,f=-7.5) USER MOD Single : A 14 LYS NZ :NH3+ -135:sc= -0.107 (180deg=-1.51!) USER MOD Single : A 16 MET CE :methyl -161:sc= -0.0751 (180deg=-0.506) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc=-0.00344 X(o=-0.0034,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -17:sc= 1.14 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.797 K(o=-0.8,f=-1.6!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -1.816 -4.844 -2.739 1.00 0.00 N ATOM 160 CA LYS A 14 -0.884 -4.900 -1.620 1.00 0.00 C ATOM 161 C LYS A 14 0.347 -4.041 -1.893 1.00 0.00 C ATOM 162 O LYS A 14 0.845 -3.992 -3.018 1.00 0.00 O ATOM 163 CB LYS A 14 -0.461 -6.347 -1.355 1.00 0.00 C ATOM 164 CG LYS A 14 0.302 -6.529 -0.054 1.00 0.00 C ATOM 165 CD LYS A 14 0.542 -7.998 0.251 1.00 0.00 C ATOM 166 CE LYS A 14 1.754 -8.532 -0.497 1.00 0.00 C ATOM 167 NZ LYS A 14 1.405 -8.970 -1.877 1.00 0.00 N ATOM 0 HA LYS A 14 -1.390 -4.508 -0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.349 -6.979 -1.337 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.160 -6.693 -2.182 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.258 -6.008 -0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.257 -6.073 0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.688 -8.129 1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.340 -8.576 -0.023 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.521 -7.759 -0.544 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.180 -9.371 0.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.849 -9.890 -2.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.372 -9.059 -1.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.750 -8.267 -2.562 1.00 0.00 H new ATOM 181 N CYS A 15 0.834 -3.367 -0.857 1.00 0.00 N ATOM 182 CA CYS A 15 2.007 -2.511 -0.984 1.00 0.00 C ATOM 183 C CYS A 15 3.236 -3.327 -1.374 1.00 0.00 C ATOM 184 O CYS A 15 3.492 -4.390 -0.810 1.00 0.00 O ATOM 185 CB CYS A 15 2.268 -1.770 0.329 1.00 0.00 C ATOM 186 SG CYS A 15 3.718 -0.668 0.285 1.00 0.00 S ATOM 0 H CYS A 15 0.434 -3.397 0.081 1.00 0.00 H new ATOM 0 HA CYS A 15 1.811 -1.783 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.386 -1.182 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.405 -2.501 1.126 1.00 0.00 H new ATOM 0 HG CYS A 15 3.384 0.506 0.731 1.00 0.00 H new ATOM 191 N MET A 16 3.993 -2.820 -2.341 1.00 0.00 N ATOM 192 CA MET A 16 5.196 -3.501 -2.806 1.00 0.00 C ATOM 193 C MET A 16 6.438 -2.936 -2.124 1.00 0.00 C ATOM 194 O MET A 16 7.404 -3.657 -1.879 1.00 0.00 O ATOM 195 CB MET A 16 5.329 -3.369 -4.324 1.00 0.00 C ATOM 196 CG MET A 16 4.182 -4.005 -5.092 1.00 0.00 C ATOM 197 SD MET A 16 4.363 -3.836 -6.878 1.00 0.00 S ATOM 198 CE MET A 16 4.209 -2.062 -7.067 1.00 0.00 C ATOM 0 H MET A 16 3.795 -1.940 -2.818 1.00 0.00 H new ATOM 0 HA MET A 16 5.109 -4.556 -2.547 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.388 -2.312 -4.585 1.00 0.00 H new ATOM 0 HB3 MET A 16 6.266 -3.828 -4.640 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.121 -5.063 -4.836 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.243 -3.547 -4.781 1.00 0.00 H new ATOM 0 HE1 MET A 16 3.962 -1.826 -8.102 1.00 0.00 H new ATOM 0 HE2 MET A 16 3.419 -1.694 -6.413 1.00 0.00 H new ATOM 0 HE3 MET A 16 5.152 -1.585 -6.801 1.00 0.00 H new ATOM 208 N GLU A 17 6.404 -1.642 -1.820 1.00 0.00 N ATOM 209 CA GLU A 17 7.528 -0.982 -1.167 1.00 0.00 C ATOM 210 C GLU A 17 8.094 -1.850 -0.048 1.00 0.00 C ATOM 211 O GLU A 17 9.301 -2.086 0.021 1.00 0.00 O ATOM 212 CB GLU A 17 7.096 0.375 -0.606 1.00 0.00 C ATOM 213 CG GLU A 17 7.201 1.510 -1.610 1.00 0.00 C ATOM 214 CD GLU A 17 8.516 1.501 -2.365 1.00 0.00 C ATOM 215 OE1 GLU A 17 9.503 2.065 -1.848 1.00 0.00 O ATOM 216 OE2 GLU A 17 8.558 0.929 -3.475 1.00 0.00 O ATOM 0 H GLU A 17 5.611 -1.031 -2.015 1.00 0.00 H new ATOM 0 HA GLU A 17 8.308 -0.827 -1.913 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.066 0.303 -0.258 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.710 0.612 0.263 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.378 1.439 -2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.091 2.462 -1.090 1.00 0.00 H new ATOM 223 N CYS A 18 7.214 -2.324 0.828 1.00 0.00 N ATOM 224 CA CYS A 18 7.624 -3.166 1.946 1.00 0.00 C ATOM 225 C CYS A 18 7.028 -4.565 1.820 1.00 0.00 C ATOM 226 O CYS A 18 7.726 -5.565 1.983 1.00 0.00 O ATOM 227 CB CYS A 18 7.194 -2.534 3.271 1.00 0.00 C ATOM 228 SG CYS A 18 5.398 -2.277 3.425 1.00 0.00 S ATOM 0 H CYS A 18 6.212 -2.139 0.785 1.00 0.00 H new ATOM 0 HA CYS A 18 8.711 -3.250 1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.531 -3.169 4.090 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.698 -1.574 3.384 1.00 0.00 H new ATOM 0 HG CYS A 18 4.938 -1.759 2.325 1.00 0.00 H new ATOM 233 N GLY A 19 5.733 -4.627 1.528 1.00 0.00 N ATOM 234 CA GLY A 19 5.065 -5.907 1.385 1.00 0.00 C ATOM 235 C GLY A 19 4.186 -6.239 2.575 1.00 0.00 C ATOM 236 O GLY A 19 4.538 -7.080 3.401 1.00 0.00 O ATOM 0 H GLY A 19 5.134 -3.813 1.388 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.457 -5.897 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.812 -6.691 1.259 1.00 0.00 H new ATOM 240 N LYS A 20 3.039 -5.575 2.664 1.00 0.00 N ATOM 241 CA LYS A 20 2.106 -5.802 3.762 1.00 0.00 C ATOM 242 C LYS A 20 0.664 -5.785 3.263 1.00 0.00 C ATOM 243 O LYS A 20 0.250 -4.860 2.566 1.00 0.00 O ATOM 244 CB LYS A 20 2.294 -4.740 4.847 1.00 0.00 C ATOM 245 CG LYS A 20 1.330 -4.883 6.012 1.00 0.00 C ATOM 246 CD LYS A 20 1.734 -4.001 7.182 1.00 0.00 C ATOM 247 CE LYS A 20 1.052 -4.436 8.469 1.00 0.00 C ATOM 248 NZ LYS A 20 1.871 -4.110 9.669 1.00 0.00 N ATOM 0 H LYS A 20 2.733 -4.875 1.989 1.00 0.00 H new ATOM 0 HA LYS A 20 2.314 -6.785 4.185 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.316 -4.794 5.223 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.170 -3.753 4.402 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.324 -4.619 5.687 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.299 -5.924 6.334 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.816 -4.039 7.311 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.475 -2.965 6.964 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.081 -3.947 8.548 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.867 -5.510 8.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.371 -4.423 10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.788 -4.597 9.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.027 -3.083 9.714 1.00 0.00 H new ATOM 262 N ALA A 21 -0.095 -6.813 3.627 1.00 0.00 N ATOM 263 CA ALA A 21 -1.491 -6.914 3.219 1.00 0.00 C ATOM 264 C ALA A 21 -2.399 -6.155 4.180 1.00 0.00 C ATOM 265 O ALA A 21 -2.214 -6.205 5.396 1.00 0.00 O ATOM 266 CB ALA A 21 -1.912 -8.373 3.134 1.00 0.00 C ATOM 0 H ALA A 21 0.233 -7.588 4.204 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.589 -6.461 2.232 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.957 -8.433 2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.290 -8.889 2.403 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.792 -8.844 4.110 1.00 0.00 H new ATOM 272 N PHE A 22 -3.382 -5.451 3.627 1.00 0.00 N ATOM 273 CA PHE A 22 -4.318 -4.679 4.436 1.00 0.00 C ATOM 274 C PHE A 22 -5.740 -5.210 4.276 1.00 0.00 C ATOM 275 O PHE A 22 -6.019 -6.010 3.385 1.00 0.00 O ATOM 276 CB PHE A 22 -4.266 -3.201 4.043 1.00 0.00 C ATOM 277 CG PHE A 22 -2.936 -2.556 4.309 1.00 0.00 C ATOM 278 CD1 PHE A 22 -1.827 -2.885 3.546 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.794 -1.622 5.322 1.00 0.00 C ATOM 280 CE1 PHE A 22 -0.602 -2.294 3.788 1.00 0.00 C ATOM 281 CE2 PHE A 22 -1.571 -1.027 5.568 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.473 -1.364 4.801 1.00 0.00 C ATOM 0 H PHE A 22 -3.551 -5.399 2.622 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.026 -4.780 5.481 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.501 -3.107 2.983 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.039 -2.661 4.590 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.921 -3.612 2.753 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.649 -1.356 5.926 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.254 -2.559 3.185 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.474 -0.299 6.360 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.484 -0.902 4.993 1.00 0.00 H new ATOM 292 N GLY A 23 -6.636 -4.757 5.148 1.00 0.00 N ATOM 293 CA GLY A 23 -8.017 -5.197 5.089 1.00 0.00 C ATOM 294 C GLY A 23 -8.902 -4.226 4.332 1.00 0.00 C ATOM 295 O GLY A 23 -9.695 -4.632 3.482 1.00 0.00 O ATOM 0 H GLY A 23 -6.429 -4.093 5.894 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.063 -6.175 4.611 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.400 -5.319 6.102 1.00 0.00 H new ATOM 299 N ASP A 24 -8.769 -2.942 4.642 1.00 0.00 N ATOM 300 CA ASP A 24 -9.564 -1.910 3.986 1.00 0.00 C ATOM 301 C ASP A 24 -8.665 -0.853 3.351 1.00 0.00 C ATOM 302 O ASP A 24 -7.679 -0.423 3.949 1.00 0.00 O ATOM 303 CB ASP A 24 -10.515 -1.254 4.988 1.00 0.00 C ATOM 304 CG ASP A 24 -11.696 -0.585 4.313 1.00 0.00 C ATOM 305 OD1 ASP A 24 -11.548 -0.150 3.151 1.00 0.00 O ATOM 306 OD2 ASP A 24 -12.769 -0.497 4.946 1.00 0.00 O ATOM 0 H ASP A 24 -8.118 -2.590 5.344 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.150 -2.384 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.879 -2.008 5.686 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.968 -0.515 5.573 1.00 0.00 H new ATOM 311 N ASN A 25 -9.012 -0.440 2.137 1.00 0.00 N ATOM 312 CA ASN A 25 -8.236 0.566 1.420 1.00 0.00 C ATOM 313 C ASN A 25 -7.913 1.750 2.326 1.00 0.00 C ATOM 314 O ASN A 25 -6.768 2.198 2.394 1.00 0.00 O ATOM 315 CB ASN A 25 -9.001 1.047 0.186 1.00 0.00 C ATOM 316 CG ASN A 25 -8.128 1.849 -0.760 1.00 0.00 C ATOM 317 OD1 ASN A 25 -8.329 3.050 -0.940 1.00 0.00 O ATOM 318 ND2 ASN A 25 -7.151 1.186 -1.369 1.00 0.00 N ATOM 0 H ASN A 25 -9.826 -0.786 1.628 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.299 0.108 1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.410 0.186 -0.343 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.847 1.658 0.502 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.531 1.673 -2.016 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.021 0.190 -1.190 1.00 0.00 H new ATOM 325 N SER A 26 -8.929 2.252 3.020 1.00 0.00 N ATOM 326 CA SER A 26 -8.754 3.387 3.919 1.00 0.00 C ATOM 327 C SER A 26 -7.385 3.343 4.589 1.00 0.00 C ATOM 328 O SER A 26 -6.641 4.323 4.571 1.00 0.00 O ATOM 329 CB SER A 26 -9.855 3.396 4.982 1.00 0.00 C ATOM 330 OG SER A 26 -11.114 3.704 4.410 1.00 0.00 O ATOM 0 H SER A 26 -9.882 1.891 2.977 1.00 0.00 H new ATOM 0 HA SER A 26 -8.821 4.301 3.329 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.902 2.422 5.469 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.614 4.127 5.753 1.00 0.00 H new ATOM 0 HG SER A 26 -11.800 3.702 5.109 1.00 0.00 H new ATOM 336 N SER A 27 -7.059 2.198 5.181 1.00 0.00 N ATOM 337 CA SER A 27 -5.780 2.026 5.861 1.00 0.00 C ATOM 338 C SER A 27 -4.648 1.853 4.853 1.00 0.00 C ATOM 339 O SER A 27 -3.518 2.282 5.092 1.00 0.00 O ATOM 340 CB SER A 27 -5.835 0.816 6.796 1.00 0.00 C ATOM 341 OG SER A 27 -6.110 -0.373 6.076 1.00 0.00 O ATOM 0 H SER A 27 -7.663 1.376 5.203 1.00 0.00 H new ATOM 0 HA SER A 27 -5.585 2.923 6.449 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.885 0.715 7.322 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.603 0.972 7.553 1.00 0.00 H new ATOM 0 HG SER A 27 -6.474 -0.145 5.195 1.00 0.00 H new ATOM 347 N CYS A 28 -4.958 1.222 3.726 1.00 0.00 N ATOM 348 CA CYS A 28 -3.968 0.991 2.681 1.00 0.00 C ATOM 349 C CYS A 28 -3.400 2.311 2.168 1.00 0.00 C ATOM 350 O CYS A 28 -2.190 2.537 2.209 1.00 0.00 O ATOM 351 CB CYS A 28 -4.589 0.205 1.525 1.00 0.00 C ATOM 352 SG CYS A 28 -3.386 -0.429 0.333 1.00 0.00 S ATOM 0 H CYS A 28 -5.888 0.861 3.513 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.153 0.408 3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.157 -0.632 1.932 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.298 0.847 1.003 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.007 -1.081 -0.605 1.00 0.00 H new ATOM 358 N THR A 29 -4.282 3.180 1.684 1.00 0.00 N ATOM 359 CA THR A 29 -3.870 4.476 1.160 1.00 0.00 C ATOM 360 C THR A 29 -3.043 5.244 2.184 1.00 0.00 C ATOM 361 O THR A 29 -2.034 5.860 1.843 1.00 0.00 O ATOM 362 CB THR A 29 -5.086 5.330 0.753 1.00 0.00 C ATOM 363 OG1 THR A 29 -4.698 6.298 -0.228 1.00 0.00 O ATOM 364 CG2 THR A 29 -5.680 6.036 1.963 1.00 0.00 C ATOM 0 H THR A 29 -5.287 3.009 1.644 1.00 0.00 H new ATOM 0 HA THR A 29 -3.261 4.282 0.277 1.00 0.00 H new ATOM 0 HB THR A 29 -5.842 4.669 0.330 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.477 6.836 -0.483 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.537 6.633 1.651 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.001 5.295 2.695 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.928 6.686 2.410 1.00 0.00 H new ATOM 372 N GLN A 30 -3.477 5.203 3.440 1.00 0.00 N ATOM 373 CA GLN A 30 -2.775 5.897 4.513 1.00 0.00 C ATOM 374 C GLN A 30 -1.347 5.379 4.654 1.00 0.00 C ATOM 375 O GLN A 30 -0.402 6.159 4.773 1.00 0.00 O ATOM 376 CB GLN A 30 -3.525 5.726 5.835 1.00 0.00 C ATOM 377 CG GLN A 30 -4.780 6.578 5.937 1.00 0.00 C ATOM 378 CD GLN A 30 -4.582 7.977 5.388 1.00 0.00 C ATOM 379 OE1 GLN A 30 -3.537 8.594 5.592 1.00 0.00 O ATOM 380 NE2 GLN A 30 -5.588 8.485 4.686 1.00 0.00 N ATOM 0 H GLN A 30 -4.311 4.697 3.739 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.734 6.957 4.261 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.797 4.677 5.956 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.856 5.979 6.658 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.590 6.091 5.395 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.087 6.642 6.981 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.437 7.938 4.541 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.512 9.422 4.291 1.00 0.00 H new ATOM 389 N HIS A 31 -1.198 4.058 4.640 1.00 0.00 N ATOM 390 CA HIS A 31 0.115 3.436 4.766 1.00 0.00 C ATOM 391 C HIS A 31 1.148 4.171 3.918 1.00 0.00 C ATOM 392 O HIS A 31 2.221 4.529 4.403 1.00 0.00 O ATOM 393 CB HIS A 31 0.048 1.966 4.349 1.00 0.00 C ATOM 394 CG HIS A 31 1.388 1.299 4.289 1.00 0.00 C ATOM 395 ND1 HIS A 31 2.120 0.979 5.413 1.00 0.00 N ATOM 396 CD2 HIS A 31 2.127 0.891 3.231 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.252 0.403 5.049 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.281 0.337 3.730 1.00 0.00 N ATOM 0 H HIS A 31 -1.970 3.398 4.543 1.00 0.00 H new ATOM 0 HA HIS A 31 0.420 3.496 5.811 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.586 1.426 5.052 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.428 1.896 3.371 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.859 0.984 2.189 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.023 0.047 5.716 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.037 -0.061 3.173 1.00 0.00 H new ATOM 406 N GLN A 32 0.817 4.391 2.650 1.00 0.00 N ATOM 407 CA GLN A 32 1.718 5.083 1.734 1.00 0.00 C ATOM 408 C GLN A 32 2.308 6.328 2.388 1.00 0.00 C ATOM 409 O GLN A 32 3.473 6.661 2.171 1.00 0.00 O ATOM 410 CB GLN A 32 0.979 5.467 0.452 1.00 0.00 C ATOM 411 CG GLN A 32 0.676 4.285 -0.454 1.00 0.00 C ATOM 412 CD GLN A 32 -0.177 4.667 -1.647 1.00 0.00 C ATOM 413 OE1 GLN A 32 -0.541 5.831 -1.817 1.00 0.00 O ATOM 414 NE2 GLN A 32 -0.501 3.687 -2.482 1.00 0.00 N ATOM 0 H GLN A 32 -0.067 4.101 2.233 1.00 0.00 H new ATOM 0 HA GLN A 32 2.534 4.405 1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.044 5.961 0.716 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.578 6.192 -0.099 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.613 3.852 -0.806 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.165 3.513 0.121 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.178 2.736 -2.303 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.073 3.885 -3.303 1.00 0.00 H new ATOM 423 N ARG A 33 1.497 7.010 3.189 1.00 0.00 N ATOM 424 CA ARG A 33 1.938 8.220 3.873 1.00 0.00 C ATOM 425 C ARG A 33 3.307 8.012 4.515 1.00 0.00 C ATOM 426 O ARG A 33 4.271 8.704 4.184 1.00 0.00 O ATOM 427 CB ARG A 33 0.920 8.629 4.939 1.00 0.00 C ATOM 428 CG ARG A 33 1.272 9.925 5.652 1.00 0.00 C ATOM 429 CD ARG A 33 0.353 10.176 6.837 1.00 0.00 C ATOM 430 NE ARG A 33 0.410 11.563 7.290 1.00 0.00 N ATOM 431 CZ ARG A 33 0.050 11.954 8.507 1.00 0.00 C ATOM 432 NH1 ARG A 33 -0.389 11.068 9.389 1.00 0.00 N ATOM 433 NH2 ARG A 33 0.130 13.235 8.844 1.00 0.00 N ATOM 0 H ARG A 33 0.531 6.746 3.381 1.00 0.00 H new ATOM 0 HA ARG A 33 2.019 9.017 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.059 8.735 4.472 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.837 7.830 5.676 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.306 9.884 5.994 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.201 10.758 4.952 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.671 9.927 6.560 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.631 9.515 7.658 1.00 0.00 H new ATOM 0 HE ARG A 33 0.745 12.270 6.636 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.451 10.082 9.134 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.665 11.372 10.323 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.468 13.920 8.168 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.147 13.535 9.779 1.00 0.00 H new ATOM 447 N LEU A 34 3.385 7.056 5.434 1.00 0.00 N ATOM 448 CA LEU A 34 4.636 6.757 6.122 1.00 0.00 C ATOM 449 C LEU A 34 5.771 6.551 5.125 1.00 0.00 C ATOM 450 O LEU A 34 6.899 6.990 5.352 1.00 0.00 O ATOM 451 CB LEU A 34 4.476 5.511 6.995 1.00 0.00 C ATOM 452 CG LEU A 34 4.666 4.168 6.288 1.00 0.00 C ATOM 453 CD1 LEU A 34 6.142 3.814 6.204 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.893 3.073 7.009 1.00 0.00 C ATOM 0 H LEU A 34 2.597 6.475 5.720 1.00 0.00 H new ATOM 0 HA LEU A 34 4.885 7.608 6.756 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.192 5.572 7.815 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.481 5.528 7.439 1.00 0.00 H new ATOM 0 HG LEU A 34 4.276 4.254 5.274 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.258 2.856 5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.670 4.586 5.644 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.558 3.746 7.209 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.039 2.124 6.493 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.254 2.988 8.034 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.832 3.322 7.017 1.00 0.00 H new ATOM 466 N HIS A 35 5.465 5.881 4.018 1.00 0.00 N ATOM 467 CA HIS A 35 6.459 5.619 2.983 1.00 0.00 C ATOM 468 C HIS A 35 6.969 6.923 2.377 1.00 0.00 C ATOM 469 O HIS A 35 8.166 7.080 2.131 1.00 0.00 O ATOM 470 CB HIS A 35 5.866 4.732 1.889 1.00 0.00 C ATOM 471 CG HIS A 35 6.048 3.267 2.141 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.107 2.752 2.858 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.296 2.204 1.769 1.00 0.00 C ATOM 474 CE1 HIS A 35 7.001 1.437 2.914 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.910 1.079 2.261 1.00 0.00 N ATOM 0 H HIS A 35 4.537 5.510 3.815 1.00 0.00 H new ATOM 0 HA HIS A 35 7.299 5.100 3.444 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.801 4.947 1.796 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.327 4.988 0.935 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.383 2.235 1.193 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.689 0.768 3.409 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.578 0.122 2.142 1.00 0.00 H new