USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 238 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 26 GLN : amide:sc= 0.336 K(o=0.64,f=-0.28) USER MOD Set 1.2: A 30 GLN : amide:sc= 0.308 K(o=0.64,f=-0.39) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 166:sc= -2.44 (180deg=-3.02) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 32 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.12) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.47) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N HIS A 13 -2.001 10.579 -12.492 1.00 0.38 N ATOM 187 CA HIS A 13 -0.967 11.100 -11.611 1.00 0.37 C ATOM 188 C HIS A 13 -1.233 10.662 -10.171 1.00 0.32 C ATOM 189 O HIS A 13 -0.348 10.144 -9.492 1.00 0.33 O ATOM 190 CB HIS A 13 -0.854 12.623 -11.748 1.00 0.41 C ATOM 191 CG HIS A 13 0.542 13.115 -11.456 1.00 0.81 C ATOM 192 ND1 HIS A 13 1.455 13.538 -12.399 1.00 1.69 N ATOM 193 CD2 HIS A 13 1.154 13.164 -10.232 1.00 1.83 C ATOM 194 CE1 HIS A 13 2.591 13.845 -11.749 1.00 1.76 C ATOM 195 NE2 HIS A 13 2.455 13.634 -10.430 1.00 1.87 N ATOM 0 HA HIS A 13 -0.003 10.686 -11.905 1.00 0.37 H new ATOM 0 HB2 HIS A 13 -1.139 12.918 -12.758 1.00 0.41 H new ATOM 0 HB3 HIS A 13 -1.557 13.101 -11.066 1.00 0.41 H new ATOM 0 HD2 HIS A 13 0.712 12.889 -9.286 1.00 1.83 H new ATOM 0 HE1 HIS A 13 3.490 14.211 -12.223 1.00 1.76 H new ATOM 0 HE2 HIS A 13 3.163 13.787 -9.712 1.00 1.87 H new ATOM 203 N LEU A 14 -2.467 10.848 -9.700 1.00 0.31 N ATOM 204 CA LEU A 14 -2.843 10.575 -8.319 1.00 0.30 C ATOM 205 C LEU A 14 -2.897 9.077 -8.023 1.00 0.30 C ATOM 206 O LEU A 14 -3.035 8.703 -6.865 1.00 0.31 O ATOM 207 CB LEU A 14 -4.126 11.344 -7.936 1.00 0.42 C ATOM 208 CG LEU A 14 -5.461 10.573 -7.987 1.00 1.70 C ATOM 209 CD1 LEU A 14 -5.744 9.749 -6.726 1.00 2.57 C ATOM 210 CD2 LEU A 14 -6.612 11.571 -8.152 1.00 2.58 C ATOM 0 H LEU A 14 -3.236 11.195 -10.273 1.00 0.31 H new ATOM 0 HA LEU A 14 -2.058 10.956 -7.666 1.00 0.30 H new ATOM 0 HB2 LEU A 14 -3.998 11.728 -6.924 1.00 0.42 H new ATOM 0 HB3 LEU A 14 -4.211 12.207 -8.596 1.00 0.42 H new ATOM 0 HG LEU A 14 -5.382 9.884 -8.828 1.00 1.70 H new ATOM 0 HD11 LEU A 14 -6.699 9.235 -6.834 1.00 2.57 H new ATOM 0 HD12 LEU A 14 -4.950 9.015 -6.585 1.00 2.57 H new ATOM 0 HD13 LEU A 14 -5.784 10.410 -5.861 1.00 2.57 H new ATOM 0 HD21 LEU A 14 -7.559 11.032 -8.189 1.00 2.58 H new ATOM 0 HD22 LEU A 14 -6.620 12.260 -7.308 1.00 2.58 H new ATOM 0 HD23 LEU A 14 -6.478 12.132 -9.077 1.00 2.58 H new ATOM 235 N ARG A 16 -0.290 7.375 -8.138 1.00 0.31 N ATOM 236 CA ARG A 16 0.863 7.265 -7.249 1.00 0.32 C ATOM 237 C ARG A 16 0.545 7.682 -5.810 1.00 0.32 C ATOM 238 O ARG A 16 1.439 7.775 -4.981 1.00 0.60 O ATOM 239 CB ARG A 16 2.081 8.010 -7.821 1.00 0.42 C ATOM 240 CG ARG A 16 3.014 7.040 -8.551 1.00 0.64 C ATOM 241 CD ARG A 16 2.310 6.346 -9.719 1.00 0.60 C ATOM 242 NE ARG A 16 3.264 5.556 -10.510 1.00 0.91 N ATOM 243 CZ ARG A 16 3.043 5.095 -11.747 1.00 1.32 C ATOM 244 NH1 ARG A 16 1.859 5.287 -12.332 1.00 2.02 N ATOM 245 NH2 ARG A 16 4.009 4.445 -12.398 1.00 1.62 N ATOM 0 HA ARG A 16 1.124 6.208 -7.197 1.00 0.32 H new ATOM 0 HB2 ARG A 16 1.748 8.788 -8.507 1.00 0.42 H new ATOM 0 HB3 ARG A 16 2.622 8.506 -7.015 1.00 0.42 H new ATOM 0 HG2 ARG A 16 3.884 7.582 -8.921 1.00 0.64 H new ATOM 0 HG3 ARG A 16 3.380 6.290 -7.850 1.00 0.64 H new ATOM 0 HD2 ARG A 16 1.521 5.697 -9.340 1.00 0.60 H new ATOM 0 HD3 ARG A 16 1.832 7.091 -10.356 1.00 0.60 H new ATOM 0 HE ARG A 16 4.165 5.342 -10.083 1.00 0.91 H new ATOM 0 HH11 ARG A 16 1.120 5.786 -11.836 1.00 2.02 H new ATOM 0 HH12 ARG A 16 1.693 4.935 -13.275 1.00 2.02 H new ATOM 0 HH21 ARG A 16 4.915 4.300 -11.953 1.00 1.62 H new ATOM 0 HH22 ARG A 16 3.841 4.093 -13.341 1.00 1.62 H new ATOM 259 N GLU A 17 -0.729 7.861 -5.486 1.00 0.21 N ATOM 260 CA GLU A 17 -1.261 8.084 -4.161 1.00 0.26 C ATOM 261 C GLU A 17 -2.196 6.913 -3.847 1.00 0.29 C ATOM 262 O GLU A 17 -1.942 6.064 -3.002 1.00 0.32 O ATOM 263 CB GLU A 17 -1.944 9.454 -4.132 1.00 0.37 C ATOM 264 CG GLU A 17 -1.493 10.310 -2.948 1.00 0.48 C ATOM 265 CD GLU A 17 -2.048 11.729 -3.078 1.00 1.49 C ATOM 266 OE1 GLU A 17 -3.292 11.862 -3.038 1.00 2.95 O ATOM 267 OE2 GLU A 17 -1.225 12.656 -3.240 1.00 2.26 O ATOM 0 H GLU A 17 -1.462 7.852 -6.195 1.00 0.21 H new ATOM 0 HA GLU A 17 -0.493 8.111 -3.388 1.00 0.26 H new ATOM 0 HB2 GLU A 17 -1.729 9.983 -5.061 1.00 0.37 H new ATOM 0 HB3 GLU A 17 -3.024 9.317 -4.086 1.00 0.37 H new ATOM 0 HG2 GLU A 17 -1.836 9.862 -2.015 1.00 0.48 H new ATOM 0 HG3 GLU A 17 -0.404 10.340 -2.906 1.00 0.48 H new ATOM 274 N VAL A 18 -3.267 6.777 -4.610 1.00 0.34 N ATOM 275 CA VAL A 18 -4.324 5.840 -4.226 1.00 0.42 C ATOM 276 C VAL A 18 -3.954 4.398 -4.565 1.00 0.42 C ATOM 277 O VAL A 18 -4.634 3.475 -4.130 1.00 0.49 O ATOM 278 CB VAL A 18 -5.676 6.248 -4.853 1.00 0.52 C ATOM 279 CG1 VAL A 18 -6.257 5.298 -5.916 1.00 0.58 C ATOM 280 CG2 VAL A 18 -6.728 6.360 -3.758 1.00 0.61 C ATOM 0 H VAL A 18 -3.432 7.286 -5.478 1.00 0.34 H new ATOM 0 HA VAL A 18 -4.433 5.889 -3.143 1.00 0.42 H new ATOM 0 HB VAL A 18 -5.451 7.187 -5.358 1.00 0.52 H new ATOM 0 HG11 VAL A 18 -7.206 5.694 -6.278 1.00 0.58 H new ATOM 0 HG12 VAL A 18 -5.558 5.212 -6.748 1.00 0.58 H new ATOM 0 HG13 VAL A 18 -6.419 4.314 -5.475 1.00 0.58 H new ATOM 0 HG21 VAL A 18 -7.683 6.648 -4.199 1.00 0.61 H new ATOM 0 HG22 VAL A 18 -6.835 5.398 -3.257 1.00 0.61 H new ATOM 0 HG23 VAL A 18 -6.421 7.114 -3.034 1.00 0.61 H new ATOM 290 N LEU A 19 -2.873 4.189 -5.317 1.00 0.37 N ATOM 291 CA LEU A 19 -2.347 2.880 -5.629 1.00 0.40 C ATOM 292 C LEU A 19 -0.977 2.712 -5.008 1.00 0.34 C ATOM 293 O LEU A 19 -0.719 1.664 -4.439 1.00 0.35 O ATOM 294 CB LEU A 19 -2.353 2.655 -7.142 1.00 0.48 C ATOM 295 CG LEU A 19 -2.255 1.164 -7.496 1.00 0.58 C ATOM 296 CD1 LEU A 19 -3.013 0.899 -8.799 1.00 0.74 C ATOM 297 CD2 LEU A 19 -0.805 0.700 -7.685 1.00 0.67 C ATOM 0 H LEU A 19 -2.334 4.949 -5.731 1.00 0.37 H new ATOM 0 HA LEU A 19 -2.986 2.109 -5.197 1.00 0.40 H new ATOM 0 HB2 LEU A 19 -3.266 3.071 -7.568 1.00 0.48 H new ATOM 0 HB3 LEU A 19 -1.518 3.191 -7.593 1.00 0.48 H new ATOM 0 HG LEU A 19 -2.687 0.609 -6.663 1.00 0.58 H new ATOM 0 HD11 LEU A 19 -2.944 -0.159 -9.051 1.00 0.74 H new ATOM 0 HD12 LEU A 19 -4.060 1.175 -8.673 1.00 0.74 H new ATOM 0 HD13 LEU A 19 -2.575 1.493 -9.602 1.00 0.74 H new ATOM 0 HD21 LEU A 19 -0.792 -0.361 -7.934 1.00 0.67 H new ATOM 0 HD22 LEU A 19 -0.344 1.268 -8.493 1.00 0.67 H new ATOM 0 HD23 LEU A 19 -0.248 0.863 -6.763 1.00 0.67 H new ATOM 309 N GLU A 20 -0.083 3.696 -5.090 1.00 0.29 N ATOM 310 CA GLU A 20 1.219 3.539 -4.463 1.00 0.28 C ATOM 311 C GLU A 20 1.106 3.650 -2.951 1.00 0.22 C ATOM 312 O GLU A 20 1.616 2.792 -2.245 1.00 0.23 O ATOM 313 CB GLU A 20 2.260 4.530 -4.987 1.00 0.33 C ATOM 314 CG GLU A 20 3.664 3.934 -4.826 1.00 0.51 C ATOM 315 CD GLU A 20 4.725 5.019 -4.664 1.00 1.89 C ATOM 316 OE1 GLU A 20 5.109 5.595 -5.707 1.00 2.75 O ATOM 317 OE2 GLU A 20 5.139 5.243 -3.506 1.00 3.11 O ATOM 0 H GLU A 20 -0.233 4.583 -5.570 1.00 0.29 H new ATOM 0 HA GLU A 20 1.568 2.541 -4.729 1.00 0.28 H new ATOM 0 HB2 GLU A 20 2.067 4.755 -6.036 1.00 0.33 H new ATOM 0 HB3 GLU A 20 2.188 5.471 -4.441 1.00 0.33 H new ATOM 0 HG2 GLU A 20 3.682 3.275 -3.958 1.00 0.51 H new ATOM 0 HG3 GLU A 20 3.901 3.321 -5.696 1.00 0.51 H new ATOM 324 N MET A 21 0.439 4.684 -2.435 1.00 0.21 N ATOM 325 CA MET A 21 0.307 4.872 -1.001 1.00 0.24 C ATOM 326 C MET A 21 -0.584 3.778 -0.453 1.00 0.25 C ATOM 327 O MET A 21 -0.251 3.181 0.560 1.00 0.26 O ATOM 328 CB MET A 21 -0.278 6.246 -0.641 1.00 0.34 C ATOM 329 CG MET A 21 0.653 7.025 0.287 1.00 0.55 C ATOM 330 SD MET A 21 2.247 7.457 -0.465 1.00 2.67 S ATOM 331 CE MET A 21 1.691 8.044 -2.091 1.00 3.07 C ATOM 0 H MET A 21 -0.017 5.403 -2.997 1.00 0.21 H new ATOM 0 HA MET A 21 1.302 4.824 -0.558 1.00 0.24 H new ATOM 0 HB2 MET A 21 -0.449 6.820 -1.552 1.00 0.34 H new ATOM 0 HB3 MET A 21 -1.247 6.115 -0.160 1.00 0.34 H new ATOM 0 HG2 MET A 21 0.152 7.940 0.604 1.00 0.55 H new ATOM 0 HG3 MET A 21 0.834 6.433 1.184 1.00 0.55 H new ATOM 0 HE1 MET A 21 2.505 8.575 -2.584 1.00 3.07 H new ATOM 0 HE2 MET A 21 1.390 7.193 -2.702 1.00 3.07 H new ATOM 0 HE3 MET A 21 0.843 8.717 -1.964 1.00 3.07 H new ATOM 341 N ALA A 22 -1.715 3.498 -1.105 1.00 0.29 N ATOM 342 CA ALA A 22 -2.578 2.426 -0.625 1.00 0.36 C ATOM 343 C ALA A 22 -1.829 1.096 -0.633 1.00 0.32 C ATOM 344 O ALA A 22 -1.867 0.346 0.339 1.00 0.33 O ATOM 345 CB ALA A 22 -3.846 2.325 -1.468 1.00 0.45 C ATOM 0 H ALA A 22 -2.044 3.983 -1.940 1.00 0.29 H new ATOM 0 HA ALA A 22 -2.869 2.659 0.399 1.00 0.36 H new ATOM 0 HB1 ALA A 22 -4.472 1.517 -1.088 1.00 0.45 H new ATOM 0 HB2 ALA A 22 -4.395 3.265 -1.414 1.00 0.45 H new ATOM 0 HB3 ALA A 22 -3.578 2.120 -2.505 1.00 0.45 H new ATOM 351 N ARG A 23 -1.160 0.769 -1.742 1.00 0.31 N ATOM 352 CA ARG A 23 -0.527 -0.536 -1.854 1.00 0.33 C ATOM 353 C ARG A 23 0.655 -0.652 -0.907 1.00 0.26 C ATOM 354 O ARG A 23 0.931 -1.743 -0.428 1.00 0.30 O ATOM 355 CB ARG A 23 -0.129 -0.859 -3.297 1.00 0.46 C ATOM 356 CG ARG A 23 0.341 -2.312 -3.372 1.00 1.22 C ATOM 357 CD ARG A 23 0.239 -2.886 -4.786 1.00 1.47 C ATOM 358 NE ARG A 23 0.183 -4.355 -4.732 1.00 2.28 N ATOM 359 CZ ARG A 23 -0.527 -5.138 -5.554 1.00 3.10 C ATOM 360 NH1 ARG A 23 -1.093 -4.626 -6.648 1.00 3.64 N ATOM 361 NH2 ARG A 23 -0.678 -6.434 -5.276 1.00 4.32 N ATOM 0 H ARG A 23 -1.047 1.377 -2.553 1.00 0.31 H new ATOM 0 HA ARG A 23 -1.265 -1.282 -1.558 1.00 0.33 H new ATOM 0 HB2 ARG A 23 -0.976 -0.703 -3.965 1.00 0.46 H new ATOM 0 HB3 ARG A 23 0.665 -0.189 -3.627 1.00 0.46 H new ATOM 0 HG2 ARG A 23 1.374 -2.375 -3.031 1.00 1.22 H new ATOM 0 HG3 ARG A 23 -0.256 -2.920 -2.692 1.00 1.22 H new ATOM 0 HD2 ARG A 23 -0.651 -2.498 -5.281 1.00 1.47 H new ATOM 0 HD3 ARG A 23 1.097 -2.568 -5.379 1.00 1.47 H new ATOM 0 HE ARG A 23 0.732 -4.816 -4.007 1.00 2.28 H new ATOM 0 HH11 ARG A 23 -0.986 -3.634 -6.861 1.00 3.64 H new ATOM 0 HH12 ARG A 23 -1.633 -5.226 -7.271 1.00 3.64 H new ATOM 0 HH21 ARG A 23 -0.253 -6.829 -4.437 1.00 4.32 H new ATOM 0 HH22 ARG A 23 -1.219 -7.030 -5.902 1.00 4.32 H new ATOM 375 N ALA A 24 1.358 0.445 -0.649 1.00 0.21 N ATOM 376 CA ALA A 24 2.473 0.499 0.267 1.00 0.22 C ATOM 377 C ALA A 24 1.980 0.275 1.683 1.00 0.20 C ATOM 378 O ALA A 24 2.501 -0.590 2.365 1.00 0.22 O ATOM 379 CB ALA A 24 3.188 1.845 0.172 1.00 0.28 C ATOM 0 H ALA A 24 1.156 1.343 -1.088 1.00 0.21 H new ATOM 0 HA ALA A 24 3.181 -0.285 -0.000 1.00 0.22 H new ATOM 0 HB1 ALA A 24 4.024 1.863 0.871 1.00 0.28 H new ATOM 0 HB2 ALA A 24 3.560 1.989 -0.843 1.00 0.28 H new ATOM 0 HB3 ALA A 24 2.491 2.646 0.420 1.00 0.28 H new ATOM 385 N GLU A 25 0.982 1.034 2.127 1.00 0.23 N ATOM 386 CA GLU A 25 0.400 0.942 3.458 1.00 0.31 C ATOM 387 C GLU A 25 -0.175 -0.452 3.686 1.00 0.28 C ATOM 388 O GLU A 25 -0.104 -0.981 4.785 1.00 0.33 O ATOM 389 CB GLU A 25 -0.657 2.035 3.634 1.00 0.44 C ATOM 390 CG GLU A 25 -1.135 2.116 5.088 1.00 0.63 C ATOM 391 CD GLU A 25 -2.042 3.327 5.302 1.00 1.70 C ATOM 392 OE1 GLU A 25 -1.486 4.436 5.452 1.00 2.94 O ATOM 393 OE2 GLU A 25 -3.277 3.128 5.307 1.00 2.41 O ATOM 0 H GLU A 25 0.544 1.752 1.550 1.00 0.23 H new ATOM 0 HA GLU A 25 1.173 1.100 4.210 1.00 0.31 H new ATOM 0 HB2 GLU A 25 -0.243 2.997 3.331 1.00 0.44 H new ATOM 0 HB3 GLU A 25 -1.505 1.832 2.980 1.00 0.44 H new ATOM 0 HG2 GLU A 25 -1.673 1.204 5.349 1.00 0.63 H new ATOM 0 HG3 GLU A 25 -0.274 2.180 5.754 1.00 0.63 H new ATOM 400 N GLN A 26 -0.695 -1.082 2.638 1.00 0.29 N ATOM 401 CA GLN A 26 -1.122 -2.463 2.666 1.00 0.34 C ATOM 402 C GLN A 26 0.076 -3.376 2.830 1.00 0.28 C ATOM 403 O GLN A 26 0.066 -4.254 3.686 1.00 0.33 O ATOM 404 CB GLN A 26 -1.934 -2.795 1.406 1.00 0.45 C ATOM 405 CG GLN A 26 -2.201 -4.294 1.193 1.00 0.60 C ATOM 406 CD GLN A 26 -2.939 -4.945 2.360 1.00 2.03 C ATOM 407 OE1 GLN A 26 -3.771 -4.327 3.011 1.00 3.39 O ATOM 408 NE2 GLN A 26 -2.669 -6.213 2.636 1.00 2.94 N ATOM 0 H GLN A 26 -0.831 -0.633 1.732 1.00 0.29 H new ATOM 0 HA GLN A 26 -1.775 -2.623 3.524 1.00 0.34 H new ATOM 0 HB2 GLN A 26 -2.889 -2.273 1.457 1.00 0.45 H new ATOM 0 HB3 GLN A 26 -1.405 -2.406 0.536 1.00 0.45 H new ATOM 0 HG2 GLN A 26 -2.785 -4.427 0.283 1.00 0.60 H new ATOM 0 HG3 GLN A 26 -1.252 -4.807 1.040 1.00 0.60 H new ATOM 0 HE21 GLN A 26 -1.974 -6.718 2.086 1.00 2.94 H new ATOM 0 HE22 GLN A 26 -3.157 -6.684 3.398 1.00 2.94 H new ATOM 417 N LEU A 27 1.120 -3.194 2.024 1.00 0.24 N ATOM 418 CA LEU A 27 2.289 -4.046 2.128 1.00 0.26 C ATOM 419 C LEU A 27 2.984 -3.802 3.459 1.00 0.22 C ATOM 420 O LEU A 27 3.669 -4.685 3.947 1.00 0.28 O ATOM 421 CB LEU A 27 3.242 -3.794 0.949 1.00 0.33 C ATOM 422 CG LEU A 27 3.188 -4.929 -0.092 1.00 0.52 C ATOM 423 CD1 LEU A 27 2.953 -4.371 -1.494 1.00 0.90 C ATOM 424 CD2 LEU A 27 4.489 -5.733 -0.079 1.00 0.97 C ATOM 0 H LEU A 27 1.176 -2.474 1.304 1.00 0.24 H new ATOM 0 HA LEU A 27 1.979 -5.090 2.087 1.00 0.26 H new ATOM 0 HB2 LEU A 27 2.983 -2.850 0.469 1.00 0.33 H new ATOM 0 HB3 LEU A 27 4.261 -3.693 1.322 1.00 0.33 H new ATOM 0 HG LEU A 27 2.357 -5.583 0.174 1.00 0.52 H new ATOM 0 HD11 LEU A 27 2.919 -5.191 -2.211 1.00 0.90 H new ATOM 0 HD12 LEU A 27 2.007 -3.830 -1.516 1.00 0.90 H new ATOM 0 HD13 LEU A 27 3.765 -3.693 -1.757 1.00 0.90 H new ATOM 0 HD21 LEU A 27 4.432 -6.530 -0.821 1.00 0.97 H new ATOM 0 HD22 LEU A 27 5.325 -5.076 -0.317 1.00 0.97 H new ATOM 0 HD23 LEU A 27 4.638 -6.167 0.909 1.00 0.97 H new ATOM 436 N ALA A 28 2.819 -2.625 4.056 1.00 0.19 N ATOM 437 CA ALA A 28 3.582 -2.198 5.211 1.00 0.24 C ATOM 438 C ALA A 28 2.909 -2.772 6.437 1.00 0.24 C ATOM 439 O ALA A 28 3.533 -3.476 7.224 1.00 0.27 O ATOM 440 CB ALA A 28 3.647 -0.670 5.277 1.00 0.32 C ATOM 0 H ALA A 28 2.138 -1.934 3.741 1.00 0.19 H new ATOM 0 HA ALA A 28 4.610 -2.556 5.148 1.00 0.24 H new ATOM 0 HB1 ALA A 28 4.224 -0.368 6.151 1.00 0.32 H new ATOM 0 HB2 ALA A 28 4.126 -0.287 4.376 1.00 0.32 H new ATOM 0 HB3 ALA A 28 2.637 -0.266 5.351 1.00 0.32 H new ATOM 446 N GLN A 29 1.608 -2.524 6.573 1.00 0.30 N ATOM 447 CA GLN A 29 0.827 -3.119 7.632 1.00 0.37 C ATOM 448 C GLN A 29 0.916 -4.634 7.531 1.00 0.31 C ATOM 449 O GLN A 29 1.035 -5.299 8.550 1.00 0.32 O ATOM 450 CB GLN A 29 -0.621 -2.619 7.612 1.00 0.55 C ATOM 451 CG GLN A 29 -1.428 -3.299 8.730 1.00 0.66 C ATOM 452 CD GLN A 29 -2.626 -2.467 9.180 1.00 1.60 C ATOM 453 OE1 GLN A 29 -2.467 -1.363 9.682 1.00 2.83 O ATOM 454 NE2 GLN A 29 -3.841 -2.988 9.058 1.00 2.08 N ATOM 0 H GLN A 29 1.079 -1.910 5.954 1.00 0.30 H new ATOM 0 HA GLN A 29 1.237 -2.814 8.595 1.00 0.37 H new ATOM 0 HB2 GLN A 29 -0.643 -1.537 7.743 1.00 0.55 H new ATOM 0 HB3 GLN A 29 -1.074 -2.832 6.644 1.00 0.55 H new ATOM 0 HG2 GLN A 29 -1.776 -4.271 8.382 1.00 0.66 H new ATOM 0 HG3 GLN A 29 -0.776 -3.481 9.584 1.00 0.66 H new ATOM 0 HE21 GLN A 29 -3.961 -3.910 8.638 1.00 2.08 H new ATOM 0 HE22 GLN A 29 -4.655 -2.467 9.385 1.00 2.08 H new ATOM 463 N GLN A 30 0.885 -5.200 6.325 1.00 0.30 N ATOM 464 CA GLN A 30 0.877 -6.642 6.158 1.00 0.36 C ATOM 465 C GLN A 30 2.270 -7.222 6.347 1.00 0.42 C ATOM 466 O GLN A 30 2.407 -8.371 6.731 1.00 0.82 O ATOM 467 CB GLN A 30 0.254 -7.010 4.809 1.00 0.41 C ATOM 468 CG GLN A 30 -0.076 -8.503 4.693 1.00 0.51 C ATOM 469 CD GLN A 30 -0.975 -8.760 3.485 1.00 1.69 C ATOM 470 OE1 GLN A 30 -0.704 -8.301 2.379 1.00 2.98 O ATOM 471 NE2 GLN A 30 -2.099 -9.441 3.671 1.00 2.27 N ATOM 0 H GLN A 30 0.865 -4.675 5.451 1.00 0.30 H new ATOM 0 HA GLN A 30 0.256 -7.091 6.933 1.00 0.36 H new ATOM 0 HB2 GLN A 30 -0.657 -6.429 4.664 1.00 0.41 H new ATOM 0 HB3 GLN A 30 0.940 -6.731 4.009 1.00 0.41 H new ATOM 0 HG2 GLN A 30 0.845 -9.079 4.598 1.00 0.51 H new ATOM 0 HG3 GLN A 30 -0.572 -8.844 5.602 1.00 0.51 H new ATOM 0 HE21 GLN A 30 -2.319 -9.820 4.592 1.00 2.27 H new ATOM 0 HE22 GLN A 30 -2.743 -9.585 2.893 1.00 2.27 H new ATOM 480 N ALA A 31 3.308 -6.428 6.135 1.00 0.24 N ATOM 481 CA ALA A 31 4.693 -6.825 6.291 1.00 0.33 C ATOM 482 C ALA A 31 5.030 -6.895 7.764 1.00 0.27 C ATOM 483 O ALA A 31 5.576 -7.884 8.223 1.00 0.30 O ATOM 484 CB ALA A 31 5.630 -5.821 5.618 1.00 0.43 C ATOM 0 H ALA A 31 3.203 -5.457 5.840 1.00 0.24 H new ATOM 0 HA ALA A 31 4.826 -7.800 5.821 1.00 0.33 H new ATOM 0 HB1 ALA A 31 6.663 -6.143 5.750 1.00 0.43 H new ATOM 0 HB2 ALA A 31 5.400 -5.766 4.554 1.00 0.43 H new ATOM 0 HB3 ALA A 31 5.495 -4.838 6.070 1.00 0.43 H new ATOM 490 N HIS A 32 4.744 -5.832 8.510 1.00 0.27 N ATOM 491 CA HIS A 32 5.115 -5.717 9.896 1.00 0.35 C ATOM 492 C HIS A 32 4.167 -6.572 10.700 1.00 0.31 C ATOM 493 O HIS A 32 4.617 -7.260 11.598 1.00 0.36 O ATOM 494 CB HIS A 32 5.086 -4.260 10.377 1.00 0.45 C ATOM 495 CG HIS A 32 6.321 -3.887 11.165 1.00 0.62 C ATOM 496 ND1 HIS A 32 6.889 -2.634 11.236 1.00 1.00 N ATOM 497 CD2 HIS A 32 7.098 -4.734 11.912 1.00 0.93 C ATOM 498 CE1 HIS A 32 7.993 -2.736 11.998 1.00 0.99 C ATOM 499 NE2 HIS A 32 8.167 -3.997 12.423 1.00 0.93 N ATOM 0 H HIS A 32 4.240 -5.020 8.153 1.00 0.27 H new ATOM 0 HA HIS A 32 6.141 -6.060 10.028 1.00 0.35 H new ATOM 0 HB2 HIS A 32 4.994 -3.598 9.516 1.00 0.45 H new ATOM 0 HB3 HIS A 32 4.203 -4.102 10.996 1.00 0.45 H new ATOM 0 HD2 HIS A 32 6.915 -5.786 12.076 1.00 0.93 H new ATOM 0 HE1 HIS A 32 8.651 -1.913 12.236 1.00 0.99 H new ATOM 0 HE2 HIS A 32 8.929 -4.347 13.004 1.00 0.93 H new ATOM 507 N SER A 33 2.876 -6.563 10.358 1.00 0.30 N ATOM 508 CA SER A 33 1.919 -7.492 10.942 1.00 0.35 C ATOM 509 C SER A 33 2.411 -8.907 10.710 1.00 0.30 C ATOM 510 O SER A 33 2.668 -9.641 11.661 1.00 0.36 O ATOM 511 CB SER A 33 0.508 -7.306 10.368 1.00 0.48 C ATOM 512 OG SER A 33 -0.391 -8.241 10.928 1.00 0.78 O ATOM 0 H SER A 33 2.474 -5.919 9.677 1.00 0.30 H new ATOM 0 HA SER A 33 1.847 -7.291 12.011 1.00 0.35 H new ATOM 0 HB2 SER A 33 0.159 -6.293 10.571 1.00 0.48 H new ATOM 0 HB3 SER A 33 0.533 -7.424 9.285 1.00 0.48 H new ATOM 0 HG SER A 33 -1.284 -8.103 10.549 1.00 0.78 H new ATOM 518 N ASN A 34 2.565 -9.302 9.447 1.00 0.27 N ATOM 519 CA ASN A 34 2.888 -10.701 9.171 1.00 0.29 C ATOM 520 C ASN A 34 4.248 -11.052 9.754 1.00 0.27 C ATOM 521 O ASN A 34 4.447 -12.179 10.174 1.00 0.36 O ATOM 522 CB ASN A 34 2.826 -11.076 7.682 1.00 0.53 C ATOM 523 CG ASN A 34 1.420 -11.063 7.080 1.00 2.15 C ATOM 524 OD1 ASN A 34 1.214 -11.540 5.971 1.00 2.74 O ATOM 525 ND2 ASN A 34 0.411 -10.555 7.782 1.00 4.31 N ATOM 0 H ASN A 34 2.476 -8.701 8.628 1.00 0.27 H new ATOM 0 HA ASN A 34 2.112 -11.292 9.657 1.00 0.29 H new ATOM 0 HB2 ASN A 34 3.454 -10.384 7.120 1.00 0.53 H new ATOM 0 HB3 ASN A 34 3.253 -12.071 7.553 1.00 0.53 H new ATOM 0 HD21 ASN A 34 -0.533 -10.563 7.397 1.00 4.31 H new ATOM 0 HD22 ASN A 34 0.582 -10.158 8.706 1.00 4.31 H new ATOM 532 N ARG A 35 5.183 -10.110 9.833 1.00 0.24 N ATOM 533 CA ARG A 35 6.492 -10.302 10.410 1.00 0.34 C ATOM 534 C ARG A 35 6.376 -10.446 11.904 1.00 0.35 C ATOM 535 O ARG A 35 7.191 -11.149 12.464 1.00 0.43 O ATOM 536 CB ARG A 35 7.444 -9.154 10.033 1.00 0.45 C ATOM 537 CG ARG A 35 8.834 -9.267 10.677 1.00 1.44 C ATOM 538 CD ARG A 35 8.925 -8.531 12.024 1.00 2.70 C ATOM 539 NE ARG A 35 10.181 -8.845 12.720 1.00 3.43 N ATOM 540 CZ ARG A 35 11.355 -8.226 12.544 1.00 3.63 C ATOM 541 NH1 ARG A 35 11.455 -7.195 11.704 1.00 3.31 N ATOM 542 NH2 ARG A 35 12.431 -8.645 13.210 1.00 4.72 N ATOM 0 H ARG A 35 5.037 -9.163 9.483 1.00 0.24 H new ATOM 0 HA ARG A 35 6.919 -11.219 10.003 1.00 0.34 H new ATOM 0 HB2 ARG A 35 7.557 -9.128 8.949 1.00 0.45 H new ATOM 0 HB3 ARG A 35 6.992 -8.207 10.329 1.00 0.45 H new ATOM 0 HG2 ARG A 35 9.077 -10.319 10.825 1.00 1.44 H new ATOM 0 HG3 ARG A 35 9.580 -8.861 9.994 1.00 1.44 H new ATOM 0 HD2 ARG A 35 8.857 -7.456 11.859 1.00 2.70 H new ATOM 0 HD3 ARG A 35 8.079 -8.811 12.652 1.00 2.70 H new ATOM 0 HE ARG A 35 10.156 -9.605 13.400 1.00 3.43 H new ATOM 0 HH11 ARG A 35 10.634 -6.874 11.191 1.00 3.31 H new ATOM 0 HH12 ARG A 35 12.352 -6.728 11.575 1.00 3.31 H new ATOM 0 HH21 ARG A 35 12.358 -9.435 13.851 1.00 4.72 H new ATOM 0 HH22 ARG A 35 13.327 -8.176 13.078 1.00 4.72 H new ATOM 556 N LYS A 36 5.449 -9.769 12.577 1.00 0.34 N ATOM 557 CA LYS A 36 5.340 -9.862 14.029 1.00 0.41 C ATOM 558 C LYS A 36 4.681 -11.182 14.423 1.00 0.28 C ATOM 559 O LYS A 36 5.069 -11.828 15.390 1.00 0.34 O ATOM 560 CB LYS A 36 4.619 -8.643 14.603 1.00 0.58 C ATOM 561 CG LYS A 36 5.318 -8.052 15.836 1.00 0.83 C ATOM 562 CD LYS A 36 5.330 -8.980 17.050 1.00 2.29 C ATOM 563 CE LYS A 36 3.918 -9.196 17.592 1.00 2.94 C ATOM 564 NZ LYS A 36 3.932 -10.176 18.697 1.00 4.49 N ATOM 0 H LYS A 36 4.764 -9.152 12.141 1.00 0.34 H new ATOM 0 HA LYS A 36 6.339 -9.858 14.465 1.00 0.41 H new ATOM 0 HB2 LYS A 36 4.546 -7.876 13.832 1.00 0.58 H new ATOM 0 HB3 LYS A 36 3.600 -8.924 14.871 1.00 0.58 H new ATOM 0 HG2 LYS A 36 6.346 -7.802 15.573 1.00 0.83 H new ATOM 0 HG3 LYS A 36 4.823 -7.120 16.109 1.00 0.83 H new ATOM 0 HD2 LYS A 36 5.767 -9.939 16.774 1.00 2.29 H new ATOM 0 HD3 LYS A 36 5.961 -8.555 17.830 1.00 2.29 H new ATOM 0 HE2 LYS A 36 3.508 -8.249 17.943 1.00 2.94 H new ATOM 0 HE3 LYS A 36 3.266 -9.549 16.793 1.00 2.94 H new ATOM 0 HZ1 LYS A 36 2.964 -10.311 19.054 1.00 4.49 H new ATOM 0 HZ2 LYS A 36 4.303 -11.084 18.351 1.00 4.49 H new ATOM 0 HZ3 LYS A 36 4.538 -9.824 19.465 1.00 4.49 H new ATOM 578 N LEU A 37 3.652 -11.588 13.682 1.00 0.23 N ATOM 579 CA LEU A 37 2.982 -12.859 13.929 1.00 0.27 C ATOM 580 C LEU A 37 3.908 -14.018 13.558 1.00 0.22 C ATOM 581 O LEU A 37 4.041 -14.986 14.301 1.00 0.29 O ATOM 582 CB LEU A 37 1.649 -12.920 13.163 1.00 0.43 C ATOM 583 CG LEU A 37 0.517 -12.173 13.902 1.00 1.61 C ATOM 584 CD1 LEU A 37 -0.004 -10.971 13.111 1.00 2.70 C ATOM 585 CD2 LEU A 37 -0.658 -13.116 14.166 1.00 2.06 C ATOM 0 H LEU A 37 3.265 -11.053 12.905 1.00 0.23 H new ATOM 0 HA LEU A 37 2.750 -12.946 14.991 1.00 0.27 H new ATOM 0 HB2 LEU A 37 1.781 -12.487 12.172 1.00 0.43 H new ATOM 0 HB3 LEU A 37 1.362 -13.962 13.020 1.00 0.43 H new ATOM 0 HG LEU A 37 0.945 -11.815 14.838 1.00 1.61 H new ATOM 0 HD11 LEU A 37 -0.798 -10.481 13.674 1.00 2.70 H new ATOM 0 HD12 LEU A 37 0.810 -10.266 12.943 1.00 2.70 H new ATOM 0 HD13 LEU A 37 -0.395 -11.309 12.151 1.00 2.70 H new ATOM 0 HD21 LEU A 37 -1.448 -12.576 14.687 1.00 2.06 H new ATOM 0 HD22 LEU A 37 -1.041 -13.494 13.218 1.00 2.06 H new ATOM 0 HD23 LEU A 37 -0.323 -13.951 14.781 1.00 2.06 H new ATOM 597 N MET A 38 4.569 -13.914 12.411 1.00 0.21 N ATOM 598 CA MET A 38 5.478 -14.935 11.910 1.00 0.33 C ATOM 599 C MET A 38 6.706 -15.005 12.798 1.00 0.37 C ATOM 600 O MET A 38 7.204 -16.088 13.083 1.00 0.46 O ATOM 601 CB MET A 38 5.889 -14.634 10.475 1.00 0.42 C ATOM 602 CG MET A 38 6.699 -15.769 9.839 1.00 0.67 C ATOM 603 SD MET A 38 5.774 -16.775 8.651 1.00 2.99 S ATOM 604 CE MET A 38 7.084 -17.938 8.195 1.00 3.10 C ATOM 0 H MET A 38 4.486 -13.106 11.795 1.00 0.21 H new ATOM 0 HA MET A 38 4.965 -15.897 11.925 1.00 0.33 H new ATOM 0 HB2 MET A 38 4.996 -14.451 9.877 1.00 0.42 H new ATOM 0 HB3 MET A 38 6.479 -13.718 10.455 1.00 0.42 H new ATOM 0 HG2 MET A 38 7.567 -15.342 9.337 1.00 0.67 H new ATOM 0 HG3 MET A 38 7.076 -16.418 10.630 1.00 0.67 H new ATOM 0 HE1 MET A 38 6.701 -18.647 7.461 1.00 3.10 H new ATOM 0 HE2 MET A 38 7.924 -17.391 7.767 1.00 3.10 H new ATOM 0 HE3 MET A 38 7.417 -18.477 9.082 1.00 3.10 H new ATOM 614 N GLU A 39 7.182 -13.843 13.250 1.00 0.36 N ATOM 615 CA GLU A 39 8.268 -13.788 14.230 1.00 0.46 C ATOM 616 C GLU A 39 7.908 -14.648 15.438 1.00 0.47 C ATOM 617 O GLU A 39 8.776 -15.314 16.000 1.00 0.62 O ATOM 618 CB GLU A 39 8.569 -12.328 14.599 1.00 0.60 C ATOM 619 CG GLU A 39 9.406 -12.075 15.860 1.00 1.02 C ATOM 620 CD GLU A 39 8.526 -11.533 16.994 1.00 2.60 C ATOM 621 OE1 GLU A 39 8.202 -10.324 16.923 1.00 3.04 O ATOM 622 OE2 GLU A 39 8.168 -12.316 17.900 1.00 4.13 O ATOM 0 H GLU A 39 6.834 -12.931 12.954 1.00 0.36 H new ATOM 0 HA GLU A 39 9.184 -14.198 13.805 1.00 0.46 H new ATOM 0 HB2 GLU A 39 9.083 -11.867 13.756 1.00 0.60 H new ATOM 0 HB3 GLU A 39 7.618 -11.808 14.716 1.00 0.60 H new ATOM 0 HG2 GLU A 39 9.886 -13.001 16.176 1.00 1.02 H new ATOM 0 HG3 GLU A 39 10.201 -11.363 15.638 1.00 1.02 H new ATOM 629 N ILE A 40 6.625 -14.683 15.805 1.00 0.38 N ATOM 630 CA ILE A 40 6.227 -15.454 16.972 1.00 0.42 C ATOM 631 C ILE A 40 6.370 -16.946 16.699 1.00 0.41 C ATOM 632 O ILE A 40 6.893 -17.683 17.533 1.00 0.49 O ATOM 633 CB ILE A 40 4.824 -15.044 17.463 1.00 0.47 C ATOM 634 CG1 ILE A 40 4.965 -14.497 18.893 1.00 0.60 C ATOM 635 CG2 ILE A 40 3.748 -16.143 17.420 1.00 0.50 C ATOM 636 CD1 ILE A 40 5.394 -15.569 19.906 1.00 0.67 C ATOM 0 H ILE A 40 5.867 -14.199 15.323 1.00 0.38 H new ATOM 0 HA ILE A 40 6.902 -15.226 17.797 1.00 0.42 H new ATOM 0 HB ILE A 40 4.461 -14.293 16.761 1.00 0.47 H new ATOM 0 HG12 ILE A 40 5.696 -13.689 18.896 1.00 0.60 H new ATOM 0 HG13 ILE A 40 4.014 -14.068 19.207 1.00 0.60 H new ATOM 0 HG21 ILE A 40 2.803 -15.742 17.788 1.00 0.50 H new ATOM 0 HG22 ILE A 40 3.621 -16.488 16.394 1.00 0.50 H new ATOM 0 HG23 ILE A 40 4.056 -16.979 18.048 1.00 0.50 H new ATOM 0 HD11 ILE A 40 5.476 -15.121 20.896 1.00 0.67 H new ATOM 0 HD12 ILE A 40 4.651 -16.366 19.929 1.00 0.67 H new ATOM 0 HD13 ILE A 40 6.360 -15.981 19.613 1.00 0.67 H new ATOM 648 N ILE A 41 5.918 -17.413 15.535 1.00 0.40 N ATOM 649 CA ILE A 41 6.036 -18.821 15.175 1.00 0.51 C ATOM 650 C ILE A 41 7.424 -19.094 14.568 1.00 0.60 C ATOM 651 O ILE A 41 7.573 -19.857 13.616 1.00 0.91 O ATOM 652 CB ILE A 41 4.824 -19.216 14.301 1.00 0.59 C ATOM 653 CG1 ILE A 41 4.596 -20.733 14.283 1.00 1.61 C ATOM 654 CG2 ILE A 41 4.903 -18.694 12.865 1.00 1.21 C ATOM 655 CD1 ILE A 41 3.885 -21.218 15.550 1.00 2.38 C ATOM 0 H ILE A 41 5.467 -16.834 14.827 1.00 0.40 H new ATOM 0 HA ILE A 41 5.991 -19.473 16.047 1.00 0.51 H new ATOM 0 HB ILE A 41 3.973 -18.730 14.778 1.00 0.59 H new ATOM 0 HG12 ILE A 41 4.003 -21.001 13.409 1.00 1.61 H new ATOM 0 HG13 ILE A 41 5.554 -21.243 14.186 1.00 1.61 H new ATOM 0 HG21 ILE A 41 4.018 -19.011 12.313 1.00 1.21 H new ATOM 0 HG22 ILE A 41 4.953 -17.605 12.876 1.00 1.21 H new ATOM 0 HG23 ILE A 41 5.794 -19.093 12.381 1.00 1.21 H new ATOM 0 HD11 ILE A 41 3.743 -22.297 15.497 1.00 2.38 H new ATOM 0 HD12 ILE A 41 4.490 -20.974 16.423 1.00 2.38 H new ATOM 0 HD13 ILE A 41 2.915 -20.728 15.633 1.00 2.38 H new