USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 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 28 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= 0.225 USER MOD Set 2.2: A 18 CYS SG : rot -48:sc= -0.402 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.92 K(o=-1.9,f=-3.9) USER MOD Set 2.4: A 35 HIS : no HD1:sc= 0.197 K(o=-1.9,f=-6.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.03 K(o=-0.03,f=-1.8!) 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 29 THR OG1 : rot 22:sc= -0.0223 USER MOD Single : A 30 GLN : amide:sc= -0.0335 K(o=-0.034,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 159 N LYS A 14 -1.466 -5.601 -2.766 1.00 0.00 N ATOM 160 CA LYS A 14 -0.728 -5.361 -1.532 1.00 0.00 C ATOM 161 C LYS A 14 0.505 -4.502 -1.794 1.00 0.00 C ATOM 162 O LYS A 14 0.996 -4.430 -2.921 1.00 0.00 O ATOM 163 CB LYS A 14 -0.313 -6.689 -0.895 1.00 0.00 C ATOM 164 CG LYS A 14 0.794 -7.405 -1.649 1.00 0.00 C ATOM 165 CD LYS A 14 1.198 -8.695 -0.954 1.00 0.00 C ATOM 166 CE LYS A 14 2.259 -8.448 0.107 1.00 0.00 C ATOM 167 NZ LYS A 14 3.079 -9.663 0.365 1.00 0.00 N ATOM 0 HA LYS A 14 -1.383 -4.825 -0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.016 -6.505 0.128 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.183 -7.342 -0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.461 -7.626 -2.663 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.661 -6.749 -1.734 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.322 -9.152 -0.494 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.577 -9.403 -1.691 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.908 -7.633 -0.212 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.780 -8.130 1.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.790 -9.453 1.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.463 -10.434 0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.557 -9.952 -0.512 1.00 0.00 H new ATOM 181 N CYS A 15 1.002 -3.854 -0.746 1.00 0.00 N ATOM 182 CA CYS A 15 2.179 -3.001 -0.861 1.00 0.00 C ATOM 183 C CYS A 15 3.406 -3.818 -1.255 1.00 0.00 C ATOM 184 O CYS A 15 3.668 -4.877 -0.685 1.00 0.00 O ATOM 185 CB CYS A 15 2.439 -2.274 0.459 1.00 0.00 C ATOM 186 SG CYS A 15 3.860 -1.135 0.413 1.00 0.00 S ATOM 0 H CYS A 15 0.608 -3.903 0.193 1.00 0.00 H new ATOM 0 HA CYS A 15 1.988 -2.265 -1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.546 -1.713 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.605 -3.014 1.242 1.00 0.00 H new ATOM 0 HG CYS A 15 3.457 0.072 0.679 1.00 0.00 H new ATOM 191 N MET A 16 4.155 -3.318 -2.233 1.00 0.00 N ATOM 192 CA MET A 16 5.355 -4.001 -2.702 1.00 0.00 C ATOM 193 C MET A 16 6.602 -3.424 -2.039 1.00 0.00 C ATOM 194 O MET A 16 7.570 -4.141 -1.788 1.00 0.00 O ATOM 195 CB MET A 16 5.472 -3.886 -4.223 1.00 0.00 C ATOM 196 CG MET A 16 5.586 -2.453 -4.717 1.00 0.00 C ATOM 197 SD MET A 16 5.434 -2.322 -6.509 1.00 0.00 S ATOM 198 CE MET A 16 5.611 -0.554 -6.735 1.00 0.00 C ATOM 0 H MET A 16 3.952 -2.443 -2.716 1.00 0.00 H new ATOM 0 HA MET A 16 5.274 -5.053 -2.430 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.346 -4.447 -4.555 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.600 -4.352 -4.683 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.812 -1.848 -4.245 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.546 -2.041 -4.407 1.00 0.00 H new ATOM 0 HE1 MET A 16 5.539 -0.314 -7.796 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.820 -0.037 -6.192 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.581 -0.234 -6.355 1.00 0.00 H new ATOM 208 N GLU A 17 6.571 -2.125 -1.759 1.00 0.00 N ATOM 209 CA GLU A 17 7.701 -1.453 -1.127 1.00 0.00 C ATOM 210 C GLU A 17 8.241 -2.277 0.038 1.00 0.00 C ATOM 211 O GLU A 17 9.344 -2.821 -0.031 1.00 0.00 O ATOM 212 CB GLU A 17 7.286 -0.065 -0.635 1.00 0.00 C ATOM 213 CG GLU A 17 8.420 0.947 -0.644 1.00 0.00 C ATOM 214 CD GLU A 17 9.260 0.870 -1.904 1.00 0.00 C ATOM 215 OE1 GLU A 17 8.681 0.664 -2.991 1.00 0.00 O ATOM 216 OE2 GLU A 17 10.496 1.015 -1.803 1.00 0.00 O ATOM 0 H GLU A 17 5.777 -1.517 -1.959 1.00 0.00 H new ATOM 0 HA GLU A 17 8.491 -1.346 -1.871 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.474 0.306 -1.261 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.894 -0.150 0.378 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.007 1.951 -0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.058 0.780 0.224 1.00 0.00 H new ATOM 223 N CYS A 18 7.457 -2.365 1.107 1.00 0.00 N ATOM 224 CA CYS A 18 7.856 -3.121 2.288 1.00 0.00 C ATOM 225 C CYS A 18 7.348 -4.558 2.211 1.00 0.00 C ATOM 226 O CYS A 18 8.085 -5.504 2.486 1.00 0.00 O ATOM 227 CB CYS A 18 7.322 -2.448 3.554 1.00 0.00 C ATOM 228 SG CYS A 18 5.504 -2.382 3.652 1.00 0.00 S ATOM 0 H CYS A 18 6.541 -1.922 1.180 1.00 0.00 H new ATOM 0 HA CYS A 18 8.945 -3.140 2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.703 -2.982 4.425 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.715 -1.433 3.606 1.00 0.00 H new ATOM 0 HG CYS A 18 5.024 -1.951 2.523 1.00 0.00 H new ATOM 233 N GLY A 19 6.083 -4.714 1.833 1.00 0.00 N ATOM 234 CA GLY A 19 5.498 -6.037 1.726 1.00 0.00 C ATOM 235 C GLY A 19 4.460 -6.302 2.799 1.00 0.00 C ATOM 236 O GLY A 19 4.668 -7.132 3.684 1.00 0.00 O ATOM 0 H GLY A 19 5.453 -3.947 1.599 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.038 -6.149 0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.287 -6.786 1.795 1.00 0.00 H new ATOM 240 N LYS A 20 3.339 -5.593 2.723 1.00 0.00 N ATOM 241 CA LYS A 20 2.264 -5.753 3.695 1.00 0.00 C ATOM 242 C LYS A 20 0.900 -5.640 3.021 1.00 0.00 C ATOM 243 O LYS A 20 0.640 -4.692 2.281 1.00 0.00 O ATOM 244 CB LYS A 20 2.387 -4.703 4.801 1.00 0.00 C ATOM 245 CG LYS A 20 3.401 -5.064 5.873 1.00 0.00 C ATOM 246 CD LYS A 20 3.907 -3.830 6.601 1.00 0.00 C ATOM 247 CE LYS A 20 5.208 -4.111 7.336 1.00 0.00 C ATOM 248 NZ LYS A 20 5.401 -3.192 8.492 1.00 0.00 N ATOM 0 H LYS A 20 3.151 -4.901 1.997 1.00 0.00 H new ATOM 0 HA LYS A 20 2.351 -6.746 4.135 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.667 -3.749 4.355 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.412 -4.563 5.268 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.947 -5.749 6.589 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.241 -5.589 5.418 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.059 -3.021 5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.153 -3.490 7.311 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.211 -5.143 7.688 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.045 -4.007 6.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.299 -3.415 8.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.424 -2.209 8.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.616 -3.309 9.164 1.00 0.00 H new ATOM 262 N ALA A 21 0.033 -6.612 3.284 1.00 0.00 N ATOM 263 CA ALA A 21 -1.305 -6.620 2.706 1.00 0.00 C ATOM 264 C ALA A 21 -2.320 -6.006 3.665 1.00 0.00 C ATOM 265 O ALA A 21 -2.191 -6.127 4.883 1.00 0.00 O ATOM 266 CB ALA A 21 -1.714 -8.038 2.339 1.00 0.00 C ATOM 0 H ALA A 21 0.233 -7.405 3.894 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.286 -6.014 1.800 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.715 -8.028 1.909 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.010 -8.443 1.612 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.710 -8.661 3.233 1.00 0.00 H new ATOM 272 N PHE A 22 -3.329 -5.345 3.107 1.00 0.00 N ATOM 273 CA PHE A 22 -4.366 -4.711 3.912 1.00 0.00 C ATOM 274 C PHE A 22 -5.742 -4.913 3.285 1.00 0.00 C ATOM 275 O PHE A 22 -5.887 -4.903 2.063 1.00 0.00 O ATOM 276 CB PHE A 22 -4.078 -3.216 4.067 1.00 0.00 C ATOM 277 CG PHE A 22 -2.666 -2.918 4.483 1.00 0.00 C ATOM 278 CD1 PHE A 22 -2.318 -2.883 5.824 1.00 0.00 C ATOM 279 CD2 PHE A 22 -1.687 -2.673 3.534 1.00 0.00 C ATOM 280 CE1 PHE A 22 -1.019 -2.607 6.209 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.387 -2.398 3.913 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.052 -2.366 5.253 1.00 0.00 C ATOM 0 H PHE A 22 -3.450 -5.235 2.100 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.363 -5.179 4.896 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.283 -2.715 3.121 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.762 -2.797 4.805 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.069 -3.073 6.576 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.943 -2.697 2.485 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.761 -2.580 7.257 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.366 -2.208 3.163 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.964 -2.153 5.552 1.00 0.00 H new ATOM 292 N GLY A 23 -6.751 -5.097 4.131 1.00 0.00 N ATOM 293 CA GLY A 23 -8.102 -5.299 3.642 1.00 0.00 C ATOM 294 C GLY A 23 -8.990 -4.093 3.875 1.00 0.00 C ATOM 295 O GLY A 23 -10.177 -4.234 4.170 1.00 0.00 O ATOM 0 H GLY A 23 -6.657 -5.110 5.147 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.069 -5.522 2.575 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.538 -6.168 4.136 1.00 0.00 H new ATOM 299 N ASP A 24 -8.414 -2.903 3.743 1.00 0.00 N ATOM 300 CA ASP A 24 -9.161 -1.666 3.941 1.00 0.00 C ATOM 301 C ASP A 24 -8.475 -0.498 3.239 1.00 0.00 C ATOM 302 O ASP A 24 -7.298 -0.226 3.474 1.00 0.00 O ATOM 303 CB ASP A 24 -9.306 -1.366 5.434 1.00 0.00 C ATOM 304 CG ASP A 24 -9.790 -2.568 6.221 1.00 0.00 C ATOM 305 OD1 ASP A 24 -8.964 -3.457 6.514 1.00 0.00 O ATOM 306 OD2 ASP A 24 -10.996 -2.620 6.544 1.00 0.00 O ATOM 0 H ASP A 24 -7.433 -2.769 3.500 1.00 0.00 H new ATOM 0 HA ASP A 24 -10.152 -1.796 3.506 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.345 -1.038 5.831 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -10.005 -0.541 5.570 1.00 0.00 H new ATOM 311 N ASN A 25 -9.218 0.187 2.376 1.00 0.00 N ATOM 312 CA ASN A 25 -8.680 1.324 1.639 1.00 0.00 C ATOM 313 C ASN A 25 -8.234 2.428 2.592 1.00 0.00 C ATOM 314 O ASN A 25 -7.169 3.020 2.417 1.00 0.00 O ATOM 315 CB ASN A 25 -9.727 1.868 0.665 1.00 0.00 C ATOM 316 CG ASN A 25 -10.029 0.898 -0.461 1.00 0.00 C ATOM 317 OD1 ASN A 25 -10.409 -0.248 -0.223 1.00 0.00 O ATOM 318 ND2 ASN A 25 -9.859 1.355 -1.696 1.00 0.00 N ATOM 0 H ASN A 25 -10.194 -0.026 2.170 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.812 0.982 1.076 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.646 2.087 1.209 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.374 2.810 0.245 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.045 0.748 -2.494 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.542 2.313 -1.846 1.00 0.00 H new ATOM 325 N SER A 26 -9.055 2.700 3.601 1.00 0.00 N ATOM 326 CA SER A 26 -8.747 3.735 4.581 1.00 0.00 C ATOM 327 C SER A 26 -7.376 3.499 5.208 1.00 0.00 C ATOM 328 O SER A 26 -6.624 4.441 5.454 1.00 0.00 O ATOM 329 CB SER A 26 -9.820 3.771 5.671 1.00 0.00 C ATOM 330 OG SER A 26 -9.668 4.911 6.499 1.00 0.00 O ATOM 0 H SER A 26 -9.939 2.218 3.761 1.00 0.00 H new ATOM 0 HA SER A 26 -8.731 4.695 4.066 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.809 3.780 5.212 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.758 2.867 6.277 1.00 0.00 H new ATOM 0 HG SER A 26 -10.367 4.912 7.186 1.00 0.00 H new ATOM 336 N SER A 27 -7.060 2.233 5.463 1.00 0.00 N ATOM 337 CA SER A 27 -5.781 1.872 6.065 1.00 0.00 C ATOM 338 C SER A 27 -4.654 1.964 5.041 1.00 0.00 C ATOM 339 O SER A 27 -3.628 2.599 5.287 1.00 0.00 O ATOM 340 CB SER A 27 -5.847 0.457 6.641 1.00 0.00 C ATOM 341 OG SER A 27 -4.658 0.136 7.342 1.00 0.00 O ATOM 0 H SER A 27 -7.671 1.441 5.263 1.00 0.00 H new ATOM 0 HA SER A 27 -5.575 2.576 6.871 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.702 0.373 7.312 1.00 0.00 H new ATOM 0 HB3 SER A 27 -6.003 -0.260 5.835 1.00 0.00 H new ATOM 0 HG SER A 27 -4.726 -0.773 7.702 1.00 0.00 H new ATOM 347 N CYS A 28 -4.852 1.326 3.893 1.00 0.00 N ATOM 348 CA CYS A 28 -3.852 1.334 2.831 1.00 0.00 C ATOM 349 C CYS A 28 -3.443 2.761 2.481 1.00 0.00 C ATOM 350 O CYS A 28 -2.264 3.047 2.271 1.00 0.00 O ATOM 351 CB CYS A 28 -4.393 0.626 1.588 1.00 0.00 C ATOM 352 SG CYS A 28 -3.131 0.241 0.351 1.00 0.00 S ATOM 0 H CYS A 28 -5.696 0.797 3.674 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.972 0.801 3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.881 -0.299 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.157 1.253 1.129 1.00 0.00 H new ATOM 0 HG CYS A 28 -3.684 -0.358 -0.661 1.00 0.00 H new ATOM 358 N THR A 29 -4.426 3.655 2.417 1.00 0.00 N ATOM 359 CA THR A 29 -4.169 5.051 2.089 1.00 0.00 C ATOM 360 C THR A 29 -3.159 5.665 3.052 1.00 0.00 C ATOM 361 O THR A 29 -2.302 6.451 2.648 1.00 0.00 O ATOM 362 CB THR A 29 -5.465 5.884 2.123 1.00 0.00 C ATOM 363 OG1 THR A 29 -6.254 5.515 3.258 1.00 0.00 O ATOM 364 CG2 THR A 29 -6.272 5.680 0.849 1.00 0.00 C ATOM 0 H THR A 29 -5.407 3.436 2.588 1.00 0.00 H new ATOM 0 HA THR A 29 -3.761 5.068 1.078 1.00 0.00 H new ATOM 0 HB THR A 29 -5.193 6.937 2.197 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.679 5.101 3.935 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.182 6.278 0.895 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.678 5.989 -0.011 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.534 4.627 0.749 1.00 0.00 H new ATOM 372 N GLN A 30 -3.265 5.301 4.325 1.00 0.00 N ATOM 373 CA GLN A 30 -2.360 5.817 5.345 1.00 0.00 C ATOM 374 C GLN A 30 -1.016 5.099 5.293 1.00 0.00 C ATOM 375 O GLN A 30 0.040 5.727 5.383 1.00 0.00 O ATOM 376 CB GLN A 30 -2.981 5.663 6.734 1.00 0.00 C ATOM 377 CG GLN A 30 -1.955 5.563 7.852 1.00 0.00 C ATOM 378 CD GLN A 30 -2.494 6.050 9.183 1.00 0.00 C ATOM 379 OE1 GLN A 30 -3.695 6.273 9.336 1.00 0.00 O ATOM 380 NE2 GLN A 30 -1.605 6.217 10.155 1.00 0.00 N ATOM 0 H GLN A 30 -3.968 4.651 4.675 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.194 6.876 5.145 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.634 6.514 6.927 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.607 4.771 6.746 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.632 4.527 7.952 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.074 6.147 7.585 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.619 6.020 9.984 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.908 6.542 11.073 1.00 0.00 H new ATOM 389 N HIS A 31 -1.061 3.778 5.148 1.00 0.00 N ATOM 390 CA HIS A 31 0.154 2.974 5.085 1.00 0.00 C ATOM 391 C HIS A 31 1.127 3.540 4.055 1.00 0.00 C ATOM 392 O HIS A 31 2.339 3.358 4.167 1.00 0.00 O ATOM 393 CB HIS A 31 -0.186 1.524 4.739 1.00 0.00 C ATOM 394 CG HIS A 31 1.018 0.653 4.555 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.730 0.120 5.609 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.635 0.222 3.430 1.00 0.00 C ATOM 397 CE1 HIS A 31 2.734 -0.600 5.140 1.00 0.00 C ATOM 398 NE2 HIS A 31 2.698 -0.555 3.820 1.00 0.00 N ATOM 0 H HIS A 31 -1.926 3.242 5.072 1.00 0.00 H new ATOM 0 HA HIS A 31 0.631 3.004 6.065 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.808 1.107 5.531 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.779 1.507 3.825 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.345 0.447 2.414 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.460 -1.134 5.734 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.353 -1.022 3.193 1.00 0.00 H new ATOM 406 N GLN A 32 0.587 4.226 3.052 1.00 0.00 N ATOM 407 CA GLN A 32 1.408 4.816 2.002 1.00 0.00 C ATOM 408 C GLN A 32 1.840 6.230 2.379 1.00 0.00 C ATOM 409 O GLN A 32 2.974 6.633 2.120 1.00 0.00 O ATOM 410 CB GLN A 32 0.642 4.840 0.679 1.00 0.00 C ATOM 411 CG GLN A 32 0.821 3.579 -0.151 1.00 0.00 C ATOM 412 CD GLN A 32 -0.064 3.559 -1.381 1.00 0.00 C ATOM 413 OE1 GLN A 32 -1.076 2.858 -1.421 1.00 0.00 O ATOM 414 NE2 GLN A 32 0.312 4.330 -2.395 1.00 0.00 N ATOM 0 H GLN A 32 -0.415 4.386 2.945 1.00 0.00 H new ATOM 0 HA GLN A 32 2.301 4.202 1.885 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.419 4.981 0.886 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.970 5.699 0.094 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.864 3.495 -0.457 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.599 2.708 0.466 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.158 4.895 -2.320 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.245 4.357 -3.249 1.00 0.00 H new ATOM 423 N ARG A 33 0.928 6.978 2.990 1.00 0.00 N ATOM 424 CA ARG A 33 1.213 8.348 3.401 1.00 0.00 C ATOM 425 C ARG A 33 2.603 8.450 4.023 1.00 0.00 C ATOM 426 O ARG A 33 3.268 9.482 3.918 1.00 0.00 O ATOM 427 CB ARG A 33 0.160 8.834 4.398 1.00 0.00 C ATOM 428 CG ARG A 33 -0.089 10.332 4.338 1.00 0.00 C ATOM 429 CD ARG A 33 -1.075 10.690 3.238 1.00 0.00 C ATOM 430 NE ARG A 33 -0.975 12.093 2.847 1.00 0.00 N ATOM 431 CZ ARG A 33 -1.539 12.594 1.754 1.00 0.00 C ATOM 432 NH1 ARG A 33 -2.240 11.810 0.947 1.00 0.00 N ATOM 433 NH2 ARG A 33 -1.403 13.883 1.466 1.00 0.00 N ATOM 0 H ARG A 33 -0.015 6.659 3.212 1.00 0.00 H new ATOM 0 HA ARG A 33 1.182 8.981 2.514 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.777 8.310 4.208 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.476 8.567 5.406 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.473 10.677 5.298 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.854 10.852 4.166 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.893 10.058 2.369 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.089 10.480 3.578 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.442 12.723 3.446 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.347 10.819 1.165 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.672 12.197 0.108 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.865 14.490 2.085 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.837 14.266 0.626 1.00 0.00 H new ATOM 447 N LEU A 34 3.037 7.374 4.670 1.00 0.00 N ATOM 448 CA LEU A 34 4.348 7.342 5.309 1.00 0.00 C ATOM 449 C LEU A 34 5.426 6.914 4.318 1.00 0.00 C ATOM 450 O LEU A 34 6.559 7.394 4.373 1.00 0.00 O ATOM 451 CB LEU A 34 4.331 6.388 6.505 1.00 0.00 C ATOM 452 CG LEU A 34 4.587 4.914 6.191 1.00 0.00 C ATOM 453 CD1 LEU A 34 6.077 4.612 6.227 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.836 4.022 7.169 1.00 0.00 C ATOM 0 H LEU A 34 2.500 6.512 4.766 1.00 0.00 H new ATOM 0 HA LEU A 34 4.580 8.348 5.658 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.082 6.722 7.221 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.362 6.471 6.997 1.00 0.00 H new ATOM 0 HG LEU A 34 4.219 4.707 5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.240 3.558 6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.591 5.226 5.487 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.470 4.835 7.219 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.030 2.976 6.930 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.173 4.231 8.184 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.767 4.219 7.094 1.00 0.00 H new ATOM 466 N HIS A 35 5.066 6.011 3.412 1.00 0.00 N ATOM 467 CA HIS A 35 6.002 5.521 2.407 1.00 0.00 C ATOM 468 C HIS A 35 6.422 6.643 1.462 1.00 0.00 C ATOM 469 O HIS A 35 7.541 6.652 0.949 1.00 0.00 O ATOM 470 CB HIS A 35 5.375 4.376 1.611 1.00 0.00 C ATOM 471 CG HIS A 35 5.629 3.025 2.204 1.00 0.00 C ATOM 472 ND1 HIS A 35 6.749 2.730 2.953 1.00 0.00 N ATOM 473 CD2 HIS A 35 4.899 1.886 2.157 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.697 1.468 3.340 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.585 0.933 2.870 1.00 0.00 N ATOM 0 H HIS A 35 4.133 5.604 3.353 1.00 0.00 H new ATOM 0 HA HIS A 35 6.889 5.153 2.922 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.299 4.538 1.544 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.765 4.396 0.593 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.953 1.752 1.653 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.438 0.960 3.939 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.284 -0.031 3.013 1.00 0.00 H new