USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 378 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 Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.216 K(o=-0.22,f=-1.9!) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0288 USER MOD Single : A 20 THR OG1 : rot -81:sc= 0.655 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.34 K(o=0.34,f=-3.4!) USER MOD Single : A 32 MET CE :methyl 159:sc= -0.152 (180deg=-0.792) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.00639) USER MOD Single : A 35 GLN : amide:sc= -0.159 K(o=-0.16,f=-4.3!) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 150:sc= -0.344 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0242 USER MOD Single : A 52 GLN : amide:sc= -0.063 X(o=-0.063,f=0) USER MOD Single : A 53 ASN : amide:sc= -0.223 K(o=-0.22,f=-1.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 195 N GLU A 12 10.807 -3.651 -8.510 1.00 0.00 N ATOM 196 CA GLU A 12 10.055 -3.626 -9.801 1.00 0.00 C ATOM 197 C GLU A 12 8.960 -4.696 -9.856 1.00 0.00 C ATOM 198 O GLU A 12 8.023 -4.578 -10.619 1.00 0.00 O ATOM 199 CB GLU A 12 11.097 -3.870 -10.895 1.00 0.00 C ATOM 200 CG GLU A 12 10.675 -3.117 -12.163 1.00 0.00 C ATOM 201 CD GLU A 12 11.915 -2.731 -12.971 1.00 0.00 C ATOM 202 OE1 GLU A 12 12.599 -3.631 -13.432 1.00 0.00 O ATOM 203 OE2 GLU A 12 12.159 -1.545 -13.118 1.00 0.00 O ATOM 0 HA GLU A 12 9.543 -2.672 -9.925 1.00 0.00 H new ATOM 0 HB2 GLU A 12 12.078 -3.529 -10.564 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.183 -4.937 -11.102 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.016 -3.742 -12.766 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.111 -2.224 -11.896 1.00 0.00 H new ATOM 210 N LYS A 13 9.065 -5.747 -9.086 1.00 0.00 N ATOM 211 CA LYS A 13 8.015 -6.809 -9.149 1.00 0.00 C ATOM 212 C LYS A 13 6.695 -6.307 -8.541 1.00 0.00 C ATOM 213 O LYS A 13 5.759 -5.981 -9.246 1.00 0.00 O ATOM 214 CB LYS A 13 8.562 -7.991 -8.336 1.00 0.00 C ATOM 215 CG LYS A 13 9.603 -8.757 -9.164 1.00 0.00 C ATOM 216 CD LYS A 13 9.440 -10.268 -8.937 1.00 0.00 C ATOM 217 CE LYS A 13 10.540 -10.774 -7.991 1.00 0.00 C ATOM 218 NZ LYS A 13 10.484 -12.262 -8.091 1.00 0.00 N ATOM 0 H LYS A 13 9.822 -5.916 -8.424 1.00 0.00 H new ATOM 0 HA LYS A 13 7.802 -7.094 -10.179 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.014 -7.630 -7.412 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.747 -8.658 -8.054 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.483 -8.524 -10.222 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.608 -8.444 -8.881 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.458 -10.477 -8.513 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.495 -10.796 -9.889 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.519 -10.396 -8.286 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.365 -10.441 -6.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.208 -12.679 -7.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.543 -12.595 -7.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.662 -12.551 -9.074 1.00 0.00 H new ATOM 232 N GLN A 14 6.613 -6.260 -7.236 1.00 0.00 N ATOM 233 CA GLN A 14 5.351 -5.803 -6.560 1.00 0.00 C ATOM 234 C GLN A 14 5.007 -4.350 -6.908 1.00 0.00 C ATOM 235 O GLN A 14 3.877 -4.038 -7.236 1.00 0.00 O ATOM 236 CB GLN A 14 5.630 -5.943 -5.060 1.00 0.00 C ATOM 237 CG GLN A 14 5.784 -7.426 -4.700 1.00 0.00 C ATOM 238 CD GLN A 14 6.897 -7.585 -3.659 1.00 0.00 C ATOM 239 OE1 GLN A 14 7.291 -6.624 -3.026 1.00 0.00 O ATOM 240 NE2 GLN A 14 7.433 -8.759 -3.454 1.00 0.00 N ATOM 0 H GLN A 14 7.369 -6.519 -6.602 1.00 0.00 H new ATOM 0 HA GLN A 14 4.495 -6.395 -6.884 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.537 -5.399 -4.796 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.815 -5.502 -4.486 1.00 0.00 H new ATOM 0 HG2 GLN A 14 4.845 -7.815 -4.307 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.020 -8.005 -5.592 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.106 -9.568 -3.982 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.178 -8.866 -2.766 1.00 0.00 H new ATOM 249 N LEU A 15 5.959 -3.459 -6.828 1.00 0.00 N ATOM 250 CA LEU A 15 5.672 -2.021 -7.137 1.00 0.00 C ATOM 251 C LEU A 15 4.956 -1.900 -8.492 1.00 0.00 C ATOM 252 O LEU A 15 3.913 -1.281 -8.603 1.00 0.00 O ATOM 253 CB LEU A 15 7.051 -1.350 -7.170 1.00 0.00 C ATOM 254 CG LEU A 15 6.937 0.147 -6.855 1.00 0.00 C ATOM 255 CD1 LEU A 15 6.147 0.847 -7.960 1.00 0.00 C ATOM 256 CD2 LEU A 15 6.234 0.358 -5.504 1.00 0.00 C ATOM 0 H LEU A 15 6.923 -3.661 -6.563 1.00 0.00 H new ATOM 0 HA LEU A 15 5.014 -1.554 -6.404 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.711 -1.829 -6.447 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.503 -1.486 -8.153 1.00 0.00 H new ATOM 0 HG LEU A 15 7.940 0.571 -6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.068 1.910 -7.733 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.660 0.716 -8.913 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.149 0.414 -8.023 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.161 1.425 -5.295 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.234 -0.074 -5.543 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.808 -0.128 -4.715 1.00 0.00 H new ATOM 268 N HIS A 16 5.503 -2.489 -9.518 1.00 0.00 N ATOM 269 CA HIS A 16 4.852 -2.419 -10.865 1.00 0.00 C ATOM 270 C HIS A 16 3.385 -2.887 -10.790 1.00 0.00 C ATOM 271 O HIS A 16 2.505 -2.266 -11.353 1.00 0.00 O ATOM 272 CB HIS A 16 5.690 -3.343 -11.753 1.00 0.00 C ATOM 273 CG HIS A 16 5.231 -3.242 -13.183 1.00 0.00 C ATOM 274 ND1 HIS A 16 4.583 -4.286 -13.823 1.00 0.00 N ATOM 275 CD2 HIS A 16 5.329 -2.234 -14.111 1.00 0.00 C ATOM 276 CE1 HIS A 16 4.316 -3.885 -15.081 1.00 0.00 C ATOM 277 NE2 HIS A 16 4.750 -2.642 -15.308 1.00 0.00 N ATOM 0 H HIS A 16 6.375 -3.018 -9.486 1.00 0.00 H new ATOM 0 HA HIS A 16 4.820 -1.403 -11.257 1.00 0.00 H new ATOM 0 HB2 HIS A 16 6.743 -3.072 -11.681 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.601 -4.373 -11.406 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.786 -1.271 -13.938 1.00 0.00 H new ATOM 0 HE1 HIS A 16 3.812 -4.494 -15.817 1.00 0.00 H new ATOM 0 HE2 HIS A 16 4.673 -2.107 -16.173 1.00 0.00 H new ATOM 285 N THR A 17 3.110 -3.972 -10.101 1.00 0.00 N ATOM 286 CA THR A 17 1.693 -4.455 -10.005 1.00 0.00 C ATOM 287 C THR A 17 0.798 -3.366 -9.407 1.00 0.00 C ATOM 288 O THR A 17 -0.109 -2.879 -10.046 1.00 0.00 O ATOM 289 CB THR A 17 1.727 -5.676 -9.077 1.00 0.00 C ATOM 290 OG1 THR A 17 2.786 -6.537 -9.467 1.00 0.00 O ATOM 291 CG2 THR A 17 0.396 -6.432 -9.171 1.00 0.00 C ATOM 0 H THR A 17 3.798 -4.539 -9.606 1.00 0.00 H new ATOM 0 HA THR A 17 1.290 -4.705 -10.987 1.00 0.00 H new ATOM 0 HB THR A 17 1.884 -5.345 -8.050 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.809 -7.316 -8.873 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.423 -7.299 -8.511 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.419 -5.773 -8.872 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.237 -6.762 -10.197 1.00 0.00 H new ATOM 299 N LEU A 18 1.046 -2.984 -8.180 1.00 0.00 N ATOM 300 CA LEU A 18 0.204 -1.928 -7.530 1.00 0.00 C ATOM 301 C LEU A 18 0.045 -0.715 -8.452 1.00 0.00 C ATOM 302 O LEU A 18 -1.011 -0.116 -8.525 1.00 0.00 O ATOM 303 CB LEU A 18 0.947 -1.547 -6.246 1.00 0.00 C ATOM 304 CG LEU A 18 0.993 -2.758 -5.310 1.00 0.00 C ATOM 305 CD1 LEU A 18 1.973 -2.486 -4.169 1.00 0.00 C ATOM 306 CD2 LEU A 18 -0.400 -3.005 -4.731 1.00 0.00 C ATOM 0 H LEU A 18 1.796 -3.357 -7.598 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.803 -2.287 -7.319 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.959 -1.217 -6.482 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.445 -0.713 -5.756 1.00 0.00 H new ATOM 0 HG LEU A 18 1.319 -3.635 -5.869 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.005 -3.349 -3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.967 -2.306 -4.578 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.647 -1.609 -3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.369 -3.867 -4.064 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.723 -2.126 -4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.102 -3.198 -5.542 1.00 0.00 H new ATOM 318 N ARG A 19 1.085 -0.346 -9.152 1.00 0.00 N ATOM 319 CA ARG A 19 0.995 0.823 -10.074 1.00 0.00 C ATOM 320 C ARG A 19 -0.234 0.696 -10.994 1.00 0.00 C ATOM 321 O ARG A 19 -0.829 1.683 -11.377 1.00 0.00 O ATOM 322 CB ARG A 19 2.297 0.790 -10.877 1.00 0.00 C ATOM 323 CG ARG A 19 2.563 2.173 -11.482 1.00 0.00 C ATOM 324 CD ARG A 19 3.728 2.848 -10.747 1.00 0.00 C ATOM 325 NE ARG A 19 4.492 3.565 -11.809 1.00 0.00 N ATOM 326 CZ ARG A 19 5.794 3.694 -11.727 1.00 0.00 C ATOM 327 NH1 ARG A 19 6.426 3.420 -10.613 1.00 0.00 N ATOM 328 NH2 ARG A 19 6.466 4.100 -12.769 1.00 0.00 N ATOM 0 H ARG A 19 1.995 -0.805 -9.125 1.00 0.00 H new ATOM 0 HA ARG A 19 0.875 1.765 -9.539 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.126 0.498 -10.233 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.230 0.043 -11.668 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.797 2.077 -12.542 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.668 2.791 -11.408 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.367 3.540 -9.986 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.353 2.113 -10.239 1.00 0.00 H new ATOM 0 HE ARG A 19 3.996 3.959 -12.608 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.905 3.102 -9.796 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.439 3.525 -10.563 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.978 4.314 -13.639 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.479 4.203 -12.714 1.00 0.00 H new ATOM 342 N THR A 20 -0.623 -0.506 -11.348 1.00 0.00 N ATOM 343 CA THR A 20 -1.815 -0.663 -12.237 1.00 0.00 C ATOM 344 C THR A 20 -3.097 -0.257 -11.492 1.00 0.00 C ATOM 345 O THR A 20 -3.991 0.337 -12.065 1.00 0.00 O ATOM 346 CB THR A 20 -1.860 -2.148 -12.628 1.00 0.00 C ATOM 347 OG1 THR A 20 -1.949 -2.949 -11.459 1.00 0.00 O ATOM 348 CG2 THR A 20 -0.594 -2.511 -13.414 1.00 0.00 C ATOM 0 H THR A 20 -0.172 -1.375 -11.063 1.00 0.00 H new ATOM 0 HA THR A 20 -1.744 -0.025 -13.118 1.00 0.00 H new ATOM 0 HB THR A 20 -2.735 -2.331 -13.252 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.057 -3.058 -11.069 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.627 -3.565 -13.691 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.538 -1.901 -14.315 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.284 -2.326 -12.795 1.00 0.00 H new ATOM 356 N CYS A 21 -3.200 -0.575 -10.224 1.00 0.00 N ATOM 357 CA CYS A 21 -4.432 -0.209 -9.452 1.00 0.00 C ATOM 358 C CYS A 21 -4.636 1.315 -9.425 1.00 0.00 C ATOM 359 O CYS A 21 -5.611 1.831 -9.937 1.00 0.00 O ATOM 360 CB CYS A 21 -4.189 -0.728 -8.033 1.00 0.00 C ATOM 361 SG CYS A 21 -4.909 -2.381 -7.858 1.00 0.00 S ATOM 0 H CYS A 21 -2.486 -1.071 -9.690 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.325 -0.639 -9.905 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.119 -0.763 -7.826 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.633 -0.048 -7.306 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.699 -2.820 -6.653 1.00 0.00 H new ATOM 367 N TYR A 22 -3.731 2.034 -8.802 1.00 0.00 N ATOM 368 CA TYR A 22 -3.865 3.529 -8.710 1.00 0.00 C ATOM 369 C TYR A 22 -4.191 4.136 -10.079 1.00 0.00 C ATOM 370 O TYR A 22 -5.020 5.017 -10.192 1.00 0.00 O ATOM 371 CB TYR A 22 -2.508 4.022 -8.205 1.00 0.00 C ATOM 372 CG TYR A 22 -2.560 5.514 -7.940 1.00 0.00 C ATOM 373 CD1 TYR A 22 -2.247 6.422 -8.964 1.00 0.00 C ATOM 374 CD2 TYR A 22 -2.906 5.992 -6.667 1.00 0.00 C ATOM 375 CE1 TYR A 22 -2.281 7.802 -8.715 1.00 0.00 C ATOM 376 CE2 TYR A 22 -2.938 7.372 -6.420 1.00 0.00 C ATOM 377 CZ TYR A 22 -2.627 8.276 -7.444 1.00 0.00 C ATOM 378 OH TYR A 22 -2.658 9.635 -7.197 1.00 0.00 O ATOM 0 H TYR A 22 -2.901 1.650 -8.351 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.678 3.823 -8.046 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.237 3.492 -7.292 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.736 3.803 -8.942 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.980 6.057 -9.945 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.148 5.297 -5.877 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.040 8.499 -9.504 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.203 7.738 -5.439 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.918 9.792 -6.265 1.00 0.00 H new ATOM 388 N ALA A 23 -3.558 3.663 -11.123 1.00 0.00 N ATOM 389 CA ALA A 23 -3.850 4.211 -12.486 1.00 0.00 C ATOM 390 C ALA A 23 -5.363 4.197 -12.745 1.00 0.00 C ATOM 391 O ALA A 23 -5.869 4.920 -13.580 1.00 0.00 O ATOM 392 CB ALA A 23 -3.134 3.275 -13.459 1.00 0.00 C ATOM 0 H ALA A 23 -2.855 2.925 -11.093 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.514 5.242 -12.595 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.303 3.614 -14.481 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.065 3.279 -13.247 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.523 2.263 -13.343 1.00 0.00 H new ATOM 398 N ALA A 24 -6.083 3.379 -12.019 1.00 0.00 N ATOM 399 CA ALA A 24 -7.563 3.310 -12.195 1.00 0.00 C ATOM 400 C ALA A 24 -8.254 4.257 -11.207 1.00 0.00 C ATOM 401 O ALA A 24 -9.157 4.989 -11.564 1.00 0.00 O ATOM 402 CB ALA A 24 -7.931 1.850 -11.899 1.00 0.00 C ATOM 0 H ALA A 24 -5.705 2.753 -11.308 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.878 3.611 -13.194 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.007 1.717 -12.007 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.412 1.195 -12.599 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.635 1.600 -10.880 1.00 0.00 H new ATOM 408 N ASN A 25 -7.827 4.252 -9.971 1.00 0.00 N ATOM 409 CA ASN A 25 -8.450 5.162 -8.952 1.00 0.00 C ATOM 410 C ASN A 25 -7.484 5.380 -7.771 1.00 0.00 C ATOM 411 O ASN A 25 -6.855 4.445 -7.318 1.00 0.00 O ATOM 412 CB ASN A 25 -9.710 4.432 -8.488 1.00 0.00 C ATOM 413 CG ASN A 25 -10.621 5.415 -7.749 1.00 0.00 C ATOM 414 OD1 ASN A 25 -10.525 5.562 -6.546 1.00 0.00 O ATOM 415 ND2 ASN A 25 -11.503 6.103 -8.422 1.00 0.00 N ATOM 0 H ASN A 25 -7.075 3.659 -9.619 1.00 0.00 H new ATOM 0 HA ASN A 25 -8.677 6.147 -9.361 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.234 4.006 -9.344 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.443 3.603 -7.833 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.111 6.764 -7.939 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.584 5.980 -9.431 1.00 0.00 H new ATOM 422 N PRO A 26 -7.379 6.613 -7.315 1.00 0.00 N ATOM 423 CA PRO A 26 -6.459 6.930 -6.193 1.00 0.00 C ATOM 424 C PRO A 26 -7.074 6.619 -4.813 1.00 0.00 C ATOM 425 O PRO A 26 -6.493 6.944 -3.796 1.00 0.00 O ATOM 426 CB PRO A 26 -6.235 8.431 -6.335 1.00 0.00 C ATOM 427 CG PRO A 26 -7.452 8.953 -7.036 1.00 0.00 C ATOM 428 CD PRO A 26 -8.080 7.811 -7.798 1.00 0.00 C ATOM 0 HA PRO A 26 -5.548 6.334 -6.241 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.111 8.903 -5.360 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -5.332 8.640 -6.908 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.159 9.364 -6.316 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.182 9.761 -7.716 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.151 7.748 -7.606 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.956 7.936 -8.874 1.00 0.00 H new ATOM 436 N ARG A 27 -8.228 5.997 -4.749 1.00 0.00 N ATOM 437 CA ARG A 27 -8.827 5.689 -3.407 1.00 0.00 C ATOM 438 C ARG A 27 -9.714 4.434 -3.472 1.00 0.00 C ATOM 439 O ARG A 27 -10.850 4.507 -3.890 1.00 0.00 O ATOM 440 CB ARG A 27 -9.683 6.906 -3.040 1.00 0.00 C ATOM 441 CG ARG A 27 -10.058 6.823 -1.556 1.00 0.00 C ATOM 442 CD ARG A 27 -10.729 8.127 -1.115 1.00 0.00 C ATOM 443 NE ARG A 27 -12.192 7.835 -1.120 1.00 0.00 N ATOM 444 CZ ARG A 27 -13.016 8.646 -1.730 1.00 0.00 C ATOM 445 NH1 ARG A 27 -12.798 9.933 -1.714 1.00 0.00 N ATOM 446 NH2 ARG A 27 -14.059 8.172 -2.353 1.00 0.00 N ATOM 0 H ARG A 27 -8.775 5.692 -5.554 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.048 5.495 -2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -9.134 7.826 -3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -10.583 6.933 -3.655 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -10.731 5.982 -1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -9.166 6.642 -0.956 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.391 8.428 -0.123 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.488 8.944 -1.796 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.549 7.004 -0.648 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -11.984 10.306 -1.225 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -13.441 10.565 -2.190 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.233 7.167 -2.365 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -14.701 8.806 -2.828 1.00 0.00 H new ATOM 460 N PRO A 28 -9.169 3.319 -3.038 1.00 0.00 N ATOM 461 CA PRO A 28 -9.925 2.048 -3.038 1.00 0.00 C ATOM 462 C PRO A 28 -10.727 1.893 -1.735 1.00 0.00 C ATOM 463 O PRO A 28 -10.741 2.773 -0.899 1.00 0.00 O ATOM 464 CB PRO A 28 -8.828 0.992 -3.119 1.00 0.00 C ATOM 465 CG PRO A 28 -7.597 1.635 -2.547 1.00 0.00 C ATOM 466 CD PRO A 28 -7.806 3.132 -2.524 1.00 0.00 C ATOM 0 HA PRO A 28 -10.650 1.980 -3.849 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.101 0.100 -2.555 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -8.662 0.679 -4.150 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.408 1.263 -1.540 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.724 1.383 -3.149 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.704 3.532 -1.515 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -7.073 3.645 -3.146 1.00 0.00 H new ATOM 474 N ASP A 29 -11.384 0.769 -1.557 1.00 0.00 N ATOM 475 CA ASP A 29 -12.188 0.538 -0.311 1.00 0.00 C ATOM 476 C ASP A 29 -12.368 -0.966 -0.078 1.00 0.00 C ATOM 477 O ASP A 29 -11.706 -1.781 -0.690 1.00 0.00 O ATOM 478 CB ASP A 29 -13.560 1.166 -0.573 1.00 0.00 C ATOM 479 CG ASP A 29 -13.423 2.667 -0.818 1.00 0.00 C ATOM 480 OD1 ASP A 29 -12.905 3.347 0.051 1.00 0.00 O ATOM 481 OD2 ASP A 29 -13.846 3.114 -1.872 1.00 0.00 O ATOM 0 H ASP A 29 -11.398 -0.002 -2.225 1.00 0.00 H new ATOM 0 HA ASP A 29 -11.697 0.967 0.562 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -14.025 0.691 -1.437 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -14.216 0.989 0.279 1.00 0.00 H new ATOM 486 N ALA A 30 -13.271 -1.330 0.799 1.00 0.00 N ATOM 487 CA ALA A 30 -13.524 -2.778 1.082 1.00 0.00 C ATOM 488 C ALA A 30 -13.716 -3.567 -0.218 1.00 0.00 C ATOM 489 O ALA A 30 -13.487 -4.760 -0.266 1.00 0.00 O ATOM 490 CB ALA A 30 -14.813 -2.808 1.903 1.00 0.00 C ATOM 0 H ALA A 30 -13.848 -0.682 1.335 1.00 0.00 H new ATOM 0 HA ALA A 30 -12.684 -3.233 1.607 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.064 -3.840 2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.672 -2.239 2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.624 -2.366 1.324 1.00 0.00 H new ATOM 496 N LEU A 31 -14.139 -2.915 -1.268 1.00 0.00 N ATOM 497 CA LEU A 31 -14.356 -3.636 -2.560 1.00 0.00 C ATOM 498 C LEU A 31 -13.046 -4.263 -3.042 1.00 0.00 C ATOM 499 O LEU A 31 -12.801 -5.438 -2.850 1.00 0.00 O ATOM 500 CB LEU A 31 -14.836 -2.561 -3.544 1.00 0.00 C ATOM 501 CG LEU A 31 -16.338 -2.720 -3.796 1.00 0.00 C ATOM 502 CD1 LEU A 31 -16.989 -1.338 -3.910 1.00 0.00 C ATOM 503 CD2 LEU A 31 -16.557 -3.491 -5.100 1.00 0.00 C ATOM 0 H LEU A 31 -14.344 -1.916 -1.289 1.00 0.00 H new ATOM 0 HA LEU A 31 -15.078 -4.447 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -14.629 -1.569 -3.142 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -14.290 -2.645 -4.483 1.00 0.00 H new ATOM 0 HG LEU A 31 -16.787 -3.267 -2.967 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.058 -1.453 -4.089 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -16.834 -0.785 -2.983 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -16.539 -0.791 -4.738 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -17.626 -3.605 -5.280 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -16.106 -2.943 -5.927 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.095 -4.475 -5.023 1.00 0.00 H new ATOM 515 N MET A 32 -12.202 -3.488 -3.664 1.00 0.00 N ATOM 516 CA MET A 32 -10.906 -4.034 -4.162 1.00 0.00 C ATOM 517 C MET A 32 -10.044 -4.533 -2.995 1.00 0.00 C ATOM 518 O MET A 32 -9.185 -5.374 -3.172 1.00 0.00 O ATOM 519 CB MET A 32 -10.230 -2.861 -4.879 1.00 0.00 C ATOM 520 CG MET A 32 -10.312 -3.065 -6.398 1.00 0.00 C ATOM 521 SD MET A 32 -12.044 -3.221 -6.906 1.00 0.00 S ATOM 522 CE MET A 32 -12.519 -1.500 -6.624 1.00 0.00 C ATOM 0 H MET A 32 -12.353 -2.497 -3.850 1.00 0.00 H new ATOM 0 HA MET A 32 -11.048 -4.887 -4.825 1.00 0.00 H new ATOM 0 HB2 MET A 32 -10.715 -1.925 -4.602 1.00 0.00 H new ATOM 0 HB3 MET A 32 -9.188 -2.785 -4.569 1.00 0.00 H new ATOM 0 HG2 MET A 32 -9.847 -2.224 -6.912 1.00 0.00 H new ATOM 0 HG3 MET A 32 -9.758 -3.959 -6.684 1.00 0.00 H new ATOM 0 HE1 MET A 32 -13.413 -1.270 -7.204 1.00 0.00 H new ATOM 0 HE2 MET A 32 -12.724 -1.348 -5.564 1.00 0.00 H new ATOM 0 HE3 MET A 32 -11.706 -0.843 -6.934 1.00 0.00 H new ATOM 532 N LYS A 33 -10.265 -4.026 -1.806 1.00 0.00 N ATOM 533 CA LYS A 33 -9.454 -4.487 -0.631 1.00 0.00 C ATOM 534 C LYS A 33 -9.409 -6.019 -0.596 1.00 0.00 C ATOM 535 O LYS A 33 -8.396 -6.614 -0.284 1.00 0.00 O ATOM 536 CB LYS A 33 -10.164 -3.900 0.606 1.00 0.00 C ATOM 537 CG LYS A 33 -10.450 -4.980 1.664 1.00 0.00 C ATOM 538 CD LYS A 33 -9.133 -5.534 2.225 1.00 0.00 C ATOM 539 CE LYS A 33 -9.210 -5.606 3.752 1.00 0.00 C ATOM 540 NZ LYS A 33 -8.970 -4.211 4.214 1.00 0.00 N ATOM 0 H LYS A 33 -10.968 -3.317 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 33 -8.417 -4.155 -0.675 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -9.545 -3.117 1.044 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -11.100 -3.433 0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.049 -4.559 2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.034 -5.787 1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.940 -6.525 1.814 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.302 -4.897 1.923 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.183 -5.969 4.082 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.462 -6.289 4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.755 -4.214 5.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.167 -3.806 3.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.820 -3.637 4.042 1.00 0.00 H new ATOM 554 N GLU A 34 -10.498 -6.659 -0.920 1.00 0.00 N ATOM 555 CA GLU A 34 -10.517 -8.150 -0.908 1.00 0.00 C ATOM 556 C GLU A 34 -9.560 -8.703 -1.968 1.00 0.00 C ATOM 557 O GLU A 34 -8.545 -9.290 -1.654 1.00 0.00 O ATOM 558 CB GLU A 34 -11.962 -8.537 -1.233 1.00 0.00 C ATOM 559 CG GLU A 34 -12.564 -9.301 -0.052 1.00 0.00 C ATOM 560 CD GLU A 34 -14.073 -9.447 -0.251 1.00 0.00 C ATOM 561 OE1 GLU A 34 -14.464 -10.083 -1.216 1.00 0.00 O ATOM 562 OE2 GLU A 34 -14.811 -8.920 0.565 1.00 0.00 O ATOM 0 H GLU A 34 -11.375 -6.215 -1.192 1.00 0.00 H new ATOM 0 HA GLU A 34 -10.195 -8.556 0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.551 -7.644 -1.440 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -11.991 -9.153 -2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.101 -10.284 0.032 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.359 -8.772 0.879 1.00 0.00 H new ATOM 569 N GLN A 35 -9.883 -8.524 -3.220 1.00 0.00 N ATOM 570 CA GLN A 35 -9.001 -9.051 -4.305 1.00 0.00 C ATOM 571 C GLN A 35 -7.577 -8.484 -4.182 1.00 0.00 C ATOM 572 O GLN A 35 -6.618 -9.121 -4.573 1.00 0.00 O ATOM 573 CB GLN A 35 -9.667 -8.599 -5.603 1.00 0.00 C ATOM 574 CG GLN A 35 -10.914 -9.456 -5.862 1.00 0.00 C ATOM 575 CD GLN A 35 -12.182 -8.622 -5.631 1.00 0.00 C ATOM 576 OE1 GLN A 35 -12.120 -7.532 -5.100 1.00 0.00 O ATOM 577 NE2 GLN A 35 -13.339 -9.093 -6.011 1.00 0.00 N ATOM 0 H GLN A 35 -10.719 -8.036 -3.540 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.894 -10.135 -4.258 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.943 -7.547 -5.536 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.969 -8.693 -6.435 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.899 -9.835 -6.884 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.913 -10.323 -5.201 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -13.395 -10.008 -6.458 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -14.187 -8.546 -5.861 1.00 0.00 H new ATOM 586 N LEU A 36 -7.429 -7.299 -3.631 1.00 0.00 N ATOM 587 CA LEU A 36 -6.060 -6.704 -3.466 1.00 0.00 C ATOM 588 C LEU A 36 -5.107 -7.761 -2.894 1.00 0.00 C ATOM 589 O LEU A 36 -3.925 -7.778 -3.178 1.00 0.00 O ATOM 590 CB LEU A 36 -6.248 -5.564 -2.456 1.00 0.00 C ATOM 591 CG LEU A 36 -5.874 -4.213 -3.078 1.00 0.00 C ATOM 592 CD1 LEU A 36 -4.423 -4.243 -3.560 1.00 0.00 C ATOM 593 CD2 LEU A 36 -6.797 -3.905 -4.261 1.00 0.00 C ATOM 0 H LEU A 36 -8.195 -6.719 -3.289 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.638 -6.354 -4.408 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.284 -5.539 -2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.631 -5.747 -1.576 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.988 -3.437 -2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.166 -3.280 -4.000 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.763 -4.444 -2.716 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.304 -5.027 -4.308 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -6.523 -2.944 -4.696 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.696 -4.686 -5.015 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.830 -3.866 -3.916 1.00 0.00 H new ATOM 605 N VAL A 37 -5.629 -8.642 -2.082 1.00 0.00 N ATOM 606 CA VAL A 37 -4.789 -9.715 -1.471 1.00 0.00 C ATOM 607 C VAL A 37 -4.225 -10.653 -2.546 1.00 0.00 C ATOM 608 O VAL A 37 -3.028 -10.790 -2.693 1.00 0.00 O ATOM 609 CB VAL A 37 -5.736 -10.475 -0.541 1.00 0.00 C ATOM 610 CG1 VAL A 37 -5.000 -11.666 0.080 1.00 0.00 C ATOM 611 CG2 VAL A 37 -6.223 -9.540 0.571 1.00 0.00 C ATOM 0 H VAL A 37 -6.613 -8.664 -1.813 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.930 -9.304 -0.941 1.00 0.00 H new ATOM 0 HB VAL A 37 -6.591 -10.835 -1.113 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.676 -12.206 0.742 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -4.656 -12.333 -0.710 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -4.143 -11.307 0.650 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -6.898 -10.083 1.233 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.368 -9.177 1.142 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -6.750 -8.694 0.130 1.00 0.00 H new ATOM 621 N GLU A 38 -5.081 -11.321 -3.277 1.00 0.00 N ATOM 622 CA GLU A 38 -4.599 -12.275 -4.328 1.00 0.00 C ATOM 623 C GLU A 38 -3.626 -11.587 -5.293 1.00 0.00 C ATOM 624 O GLU A 38 -2.752 -12.215 -5.854 1.00 0.00 O ATOM 625 CB GLU A 38 -5.858 -12.714 -5.086 1.00 0.00 C ATOM 626 CG GLU A 38 -6.565 -13.854 -4.338 1.00 0.00 C ATOM 627 CD GLU A 38 -7.896 -13.349 -3.776 1.00 0.00 C ATOM 628 OE1 GLU A 38 -8.561 -12.592 -4.466 1.00 0.00 O ATOM 629 OE2 GLU A 38 -8.233 -13.733 -2.669 1.00 0.00 O ATOM 0 H GLU A 38 -6.095 -11.248 -3.193 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.065 -13.115 -3.884 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.536 -11.868 -5.197 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.590 -13.041 -6.090 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.738 -14.693 -5.012 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.932 -14.220 -3.529 1.00 0.00 H new ATOM 636 N MET A 39 -3.782 -10.310 -5.503 1.00 0.00 N ATOM 637 CA MET A 39 -2.876 -9.595 -6.449 1.00 0.00 C ATOM 638 C MET A 39 -1.417 -9.700 -5.998 1.00 0.00 C ATOM 639 O MET A 39 -0.601 -10.307 -6.663 1.00 0.00 O ATOM 640 CB MET A 39 -3.344 -8.141 -6.408 1.00 0.00 C ATOM 641 CG MET A 39 -4.220 -7.850 -7.630 1.00 0.00 C ATOM 642 SD MET A 39 -5.960 -7.771 -7.138 1.00 0.00 S ATOM 643 CE MET A 39 -6.660 -8.021 -8.788 1.00 0.00 C ATOM 0 H MET A 39 -4.496 -9.730 -5.062 1.00 0.00 H new ATOM 0 HA MET A 39 -2.918 -10.019 -7.452 1.00 0.00 H new ATOM 0 HB2 MET A 39 -3.905 -7.955 -5.493 1.00 0.00 H new ATOM 0 HB3 MET A 39 -2.484 -7.471 -6.396 1.00 0.00 H new ATOM 0 HG2 MET A 39 -3.919 -6.907 -8.087 1.00 0.00 H new ATOM 0 HG3 MET A 39 -4.081 -8.627 -8.381 1.00 0.00 H new ATOM 0 HE1 MET A 39 -7.748 -8.009 -8.727 1.00 0.00 H new ATOM 0 HE2 MET A 39 -6.325 -7.223 -9.450 1.00 0.00 H new ATOM 0 HE3 MET A 39 -6.329 -8.982 -9.182 1.00 0.00 H new ATOM 653 N THR A 40 -1.078 -9.125 -4.878 1.00 0.00 N ATOM 654 CA THR A 40 0.339 -9.207 -4.401 1.00 0.00 C ATOM 655 C THR A 40 0.497 -10.353 -3.391 1.00 0.00 C ATOM 656 O THR A 40 1.583 -10.639 -2.929 1.00 0.00 O ATOM 657 CB THR A 40 0.653 -7.846 -3.762 1.00 0.00 C ATOM 658 OG1 THR A 40 1.931 -7.904 -3.144 1.00 0.00 O ATOM 659 CG2 THR A 40 -0.403 -7.488 -2.716 1.00 0.00 C ATOM 0 H THR A 40 -1.713 -8.604 -4.273 1.00 0.00 H new ATOM 0 HA THR A 40 1.030 -9.417 -5.217 1.00 0.00 H new ATOM 0 HB THR A 40 0.648 -7.081 -4.538 1.00 0.00 H new ATOM 0 HG1 THR A 40 2.345 -7.016 -3.166 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.164 -6.521 -2.274 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.383 -7.438 -3.191 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.416 -8.250 -1.937 1.00 0.00 H new ATOM 667 N GLY A 41 -0.580 -11.022 -3.061 1.00 0.00 N ATOM 668 CA GLY A 41 -0.508 -12.167 -2.097 1.00 0.00 C ATOM 669 C GLY A 41 -0.052 -11.698 -0.705 1.00 0.00 C ATOM 670 O GLY A 41 0.184 -12.507 0.173 1.00 0.00 O ATOM 0 H GLY A 41 -1.514 -10.823 -3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.486 -12.643 -2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.184 -12.920 -2.474 1.00 0.00 H new ATOM 674 N LEU A 42 0.080 -10.415 -0.491 1.00 0.00 N ATOM 675 CA LEU A 42 0.526 -9.917 0.847 1.00 0.00 C ATOM 676 C LEU A 42 -0.677 -9.745 1.794 1.00 0.00 C ATOM 677 O LEU A 42 -1.818 -9.822 1.381 1.00 0.00 O ATOM 678 CB LEU A 42 1.213 -8.575 0.550 1.00 0.00 C ATOM 679 CG LEU A 42 2.744 -8.751 0.524 1.00 0.00 C ATOM 680 CD1 LEU A 42 3.136 -9.964 -0.330 1.00 0.00 C ATOM 681 CD2 LEU A 42 3.381 -7.500 -0.081 1.00 0.00 C ATOM 0 H LEU A 42 -0.101 -9.689 -1.184 1.00 0.00 H new ATOM 0 HA LEU A 42 1.199 -10.611 1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.869 -8.187 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.937 -7.842 1.308 1.00 0.00 H new ATOM 0 HG LEU A 42 3.094 -8.906 1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.221 -10.070 -0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.685 -10.864 0.088 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.781 -9.821 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 42 4.464 -7.617 -0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.011 -7.358 -1.096 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.122 -6.631 0.524 1.00 0.00 H new ATOM 693 N SER A 43 -0.424 -9.518 3.063 1.00 0.00 N ATOM 694 CA SER A 43 -1.539 -9.345 4.051 1.00 0.00 C ATOM 695 C SER A 43 -2.314 -8.053 3.762 1.00 0.00 C ATOM 696 O SER A 43 -1.853 -7.227 3.006 1.00 0.00 O ATOM 697 CB SER A 43 -0.827 -9.226 5.402 1.00 0.00 C ATOM 698 OG SER A 43 0.175 -8.219 5.312 1.00 0.00 O ATOM 0 H SER A 43 0.513 -9.445 3.459 1.00 0.00 H new ATOM 0 HA SER A 43 -2.256 -10.165 4.015 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.544 -8.975 6.184 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.378 -10.181 5.676 1.00 0.00 H new ATOM 0 HG SER A 43 0.634 -8.136 6.174 1.00 0.00 H new ATOM 704 N PRO A 44 -3.458 -7.898 4.393 1.00 0.00 N ATOM 705 CA PRO A 44 -4.260 -6.663 4.198 1.00 0.00 C ATOM 706 C PRO A 44 -3.564 -5.489 4.888 1.00 0.00 C ATOM 707 O PRO A 44 -3.687 -4.348 4.492 1.00 0.00 O ATOM 708 CB PRO A 44 -5.589 -6.979 4.881 1.00 0.00 C ATOM 709 CG PRO A 44 -5.260 -8.028 5.894 1.00 0.00 C ATOM 710 CD PRO A 44 -4.110 -8.829 5.332 1.00 0.00 C ATOM 0 HA PRO A 44 -4.387 -6.388 3.151 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -6.011 -6.092 5.353 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.326 -7.340 4.164 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -4.986 -7.574 6.846 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -6.122 -8.668 6.082 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.425 -9.150 6.117 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -4.459 -9.729 4.825 1.00 0.00 H new ATOM 718 N ARG A 45 -2.838 -5.775 5.931 1.00 0.00 N ATOM 719 CA ARG A 45 -2.123 -4.704 6.682 1.00 0.00 C ATOM 720 C ARG A 45 -1.229 -3.867 5.759 1.00 0.00 C ATOM 721 O ARG A 45 -1.395 -2.669 5.632 1.00 0.00 O ATOM 722 CB ARG A 45 -1.274 -5.459 7.705 1.00 0.00 C ATOM 723 CG ARG A 45 -2.083 -5.662 8.989 1.00 0.00 C ATOM 724 CD ARG A 45 -1.256 -5.214 10.194 1.00 0.00 C ATOM 725 NE ARG A 45 -0.488 -6.422 10.607 1.00 0.00 N ATOM 726 CZ ARG A 45 -0.335 -6.691 11.874 1.00 0.00 C ATOM 727 NH1 ARG A 45 0.257 -5.832 12.655 1.00 0.00 N ATOM 728 NH2 ARG A 45 -0.778 -7.816 12.363 1.00 0.00 N ATOM 0 H ARG A 45 -2.707 -6.717 6.301 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.818 -4.001 7.142 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.968 -6.423 7.299 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.363 -4.900 7.921 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.011 -5.092 8.940 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -2.359 -6.711 9.095 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.589 -4.393 9.931 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.896 -4.858 11.001 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.083 -7.037 9.901 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.600 -4.950 12.275 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.377 -6.042 13.646 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.245 -8.488 11.754 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.657 -8.024 13.354 1.00 0.00 H new ATOM 742 N VAL A 46 -0.269 -4.493 5.141 1.00 0.00 N ATOM 743 CA VAL A 46 0.672 -3.756 4.241 1.00 0.00 C ATOM 744 C VAL A 46 -0.074 -3.096 3.070 1.00 0.00 C ATOM 745 O VAL A 46 0.375 -2.109 2.516 1.00 0.00 O ATOM 746 CB VAL A 46 1.635 -4.845 3.755 1.00 0.00 C ATOM 747 CG1 VAL A 46 2.418 -4.372 2.526 1.00 0.00 C ATOM 748 CG2 VAL A 46 2.615 -5.177 4.885 1.00 0.00 C ATOM 0 H VAL A 46 -0.091 -5.494 5.219 1.00 0.00 H new ATOM 0 HA VAL A 46 1.186 -2.938 4.746 1.00 0.00 H new ATOM 0 HB VAL A 46 1.060 -5.728 3.477 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.095 -5.162 2.200 1.00 0.00 H new ATOM 0 HG12 VAL A 46 1.723 -4.134 1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.995 -3.483 2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.306 -5.951 4.552 1.00 0.00 H new ATOM 0 HG22 VAL A 46 3.176 -4.282 5.155 1.00 0.00 H new ATOM 0 HG23 VAL A 46 2.062 -5.534 5.753 1.00 0.00 H new ATOM 758 N ILE A 47 -1.194 -3.629 2.678 1.00 0.00 N ATOM 759 CA ILE A 47 -1.947 -3.031 1.536 1.00 0.00 C ATOM 760 C ILE A 47 -2.355 -1.578 1.848 1.00 0.00 C ATOM 761 O ILE A 47 -1.966 -0.657 1.156 1.00 0.00 O ATOM 762 CB ILE A 47 -3.188 -3.925 1.366 1.00 0.00 C ATOM 763 CG1 ILE A 47 -2.769 -5.325 0.887 1.00 0.00 C ATOM 764 CG2 ILE A 47 -4.144 -3.313 0.341 1.00 0.00 C ATOM 765 CD1 ILE A 47 -1.978 -5.230 -0.419 1.00 0.00 C ATOM 0 H ILE A 47 -1.624 -4.454 3.097 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.346 -2.990 0.628 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.690 -4.003 2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.163 -5.811 1.652 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.653 -5.945 0.739 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -5.018 -3.955 0.230 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -4.459 -2.327 0.681 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.637 -3.221 -0.620 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.690 -6.230 -0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.597 -4.764 -1.186 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.083 -4.628 -0.260 1.00 0.00 H new ATOM 777 N ARG A 48 -3.155 -1.369 2.864 1.00 0.00 N ATOM 778 CA ARG A 48 -3.612 0.021 3.200 1.00 0.00 C ATOM 779 C ARG A 48 -2.443 1.010 3.314 1.00 0.00 C ATOM 780 O ARG A 48 -2.462 2.066 2.709 1.00 0.00 O ATOM 781 CB ARG A 48 -4.332 -0.099 4.547 1.00 0.00 C ATOM 782 CG ARG A 48 -5.486 0.913 4.599 1.00 0.00 C ATOM 783 CD ARG A 48 -6.284 0.734 5.898 1.00 0.00 C ATOM 784 NE ARG A 48 -6.535 2.118 6.398 1.00 0.00 N ATOM 785 CZ ARG A 48 -7.762 2.556 6.533 1.00 0.00 C ATOM 786 NH1 ARG A 48 -8.643 2.329 5.598 1.00 0.00 N ATOM 787 NH2 ARG A 48 -8.102 3.222 7.603 1.00 0.00 N ATOM 0 H ARG A 48 -3.514 -2.100 3.478 1.00 0.00 H new ATOM 0 HA ARG A 48 -4.256 0.410 2.411 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -4.715 -1.111 4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -3.634 0.086 5.363 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.093 1.928 4.541 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -6.141 0.775 3.739 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -7.220 0.206 5.715 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.724 0.148 6.626 1.00 0.00 H new ATOM 0 HE ARG A 48 -5.749 2.724 6.635 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -8.376 1.810 4.761 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -9.598 2.670 5.704 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -7.412 3.401 8.333 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -9.057 3.564 7.709 1.00 0.00 H new ATOM 801 N VAL A 49 -1.447 0.710 4.109 1.00 0.00 N ATOM 802 CA VAL A 49 -0.318 1.679 4.275 1.00 0.00 C ATOM 803 C VAL A 49 0.342 2.031 2.934 1.00 0.00 C ATOM 804 O VAL A 49 0.792 3.146 2.745 1.00 0.00 O ATOM 805 CB VAL A 49 0.683 1.008 5.226 1.00 0.00 C ATOM 806 CG1 VAL A 49 1.367 -0.174 4.536 1.00 0.00 C ATOM 807 CG2 VAL A 49 1.745 2.031 5.642 1.00 0.00 C ATOM 0 H VAL A 49 -1.365 -0.154 4.645 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.680 2.625 4.678 1.00 0.00 H new ATOM 0 HB VAL A 49 0.147 0.643 6.103 1.00 0.00 H new ATOM 0 HG11 VAL A 49 2.073 -0.638 5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 49 0.616 -0.906 4.239 1.00 0.00 H new ATOM 0 HG13 VAL A 49 1.900 0.179 3.653 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.459 1.560 6.318 1.00 0.00 H new ATOM 0 HG22 VAL A 49 2.268 2.393 4.757 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.265 2.869 6.148 1.00 0.00 H new ATOM 817 N TRP A 50 0.414 1.115 2.001 1.00 0.00 N ATOM 818 CA TRP A 50 1.057 1.444 0.692 1.00 0.00 C ATOM 819 C TRP A 50 0.409 2.700 0.083 1.00 0.00 C ATOM 820 O TRP A 50 1.076 3.682 -0.181 1.00 0.00 O ATOM 821 CB TRP A 50 0.816 0.225 -0.204 1.00 0.00 C ATOM 822 CG TRP A 50 1.450 0.452 -1.545 1.00 0.00 C ATOM 823 CD1 TRP A 50 2.734 0.165 -1.864 1.00 0.00 C ATOM 824 CD2 TRP A 50 0.848 1.014 -2.745 1.00 0.00 C ATOM 825 NE1 TRP A 50 2.955 0.514 -3.190 1.00 0.00 N ATOM 826 CE2 TRP A 50 1.818 1.041 -3.774 1.00 0.00 C ATOM 827 CE3 TRP A 50 -0.436 1.497 -3.034 1.00 0.00 C ATOM 828 CZ2 TRP A 50 1.513 1.532 -5.049 1.00 0.00 C ATOM 829 CZ3 TRP A 50 -0.743 1.992 -4.314 1.00 0.00 C ATOM 830 CH2 TRP A 50 0.229 2.008 -5.318 1.00 0.00 C ATOM 0 H TRP A 50 0.059 0.163 2.087 1.00 0.00 H new ATOM 0 HA TRP A 50 2.121 1.655 0.803 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.234 -0.668 0.260 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.254 0.053 -0.321 1.00 0.00 H new ATOM 0 HD1 TRP A 50 3.466 -0.265 -1.197 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.846 0.396 -3.673 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.196 1.489 -2.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 2.268 1.542 -5.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -1.736 2.362 -4.522 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.013 2.388 -6.300 1.00 0.00 H new ATOM 841 N PHE A 51 -0.882 2.672 -0.142 1.00 0.00 N ATOM 842 CA PHE A 51 -1.573 3.861 -0.740 1.00 0.00 C ATOM 843 C PHE A 51 -1.226 5.142 0.028 1.00 0.00 C ATOM 844 O PHE A 51 -0.984 6.179 -0.559 1.00 0.00 O ATOM 845 CB PHE A 51 -3.069 3.548 -0.647 1.00 0.00 C ATOM 846 CG PHE A 51 -3.451 2.735 -1.855 1.00 0.00 C ATOM 847 CD1 PHE A 51 -3.853 3.375 -3.030 1.00 0.00 C ATOM 848 CD2 PHE A 51 -3.356 1.341 -1.813 1.00 0.00 C ATOM 849 CE1 PHE A 51 -4.157 2.622 -4.165 1.00 0.00 C ATOM 850 CE2 PHE A 51 -3.667 0.586 -2.945 1.00 0.00 C ATOM 851 CZ PHE A 51 -4.062 1.226 -4.124 1.00 0.00 C ATOM 0 H PHE A 51 -1.489 1.878 0.062 1.00 0.00 H new ATOM 0 HA PHE A 51 -1.262 4.035 -1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.287 2.997 0.268 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -3.649 4.470 -0.609 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -3.928 4.452 -3.060 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.042 0.848 -0.905 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -4.465 3.116 -5.075 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.603 -0.492 -2.910 1.00 0.00 H new ATOM 0 HZ PHE A 51 -4.294 0.643 -5.003 1.00 0.00 H new ATOM 861 N GLN A 52 -1.208 5.082 1.333 1.00 0.00 N ATOM 862 CA GLN A 52 -0.875 6.299 2.137 1.00 0.00 C ATOM 863 C GLN A 52 0.439 6.917 1.652 1.00 0.00 C ATOM 864 O GLN A 52 0.465 7.995 1.094 1.00 0.00 O ATOM 865 CB GLN A 52 -0.737 5.802 3.579 1.00 0.00 C ATOM 866 CG GLN A 52 -1.590 6.674 4.504 1.00 0.00 C ATOM 867 CD GLN A 52 -1.737 5.983 5.859 1.00 0.00 C ATOM 868 OE1 GLN A 52 -2.821 5.907 6.402 1.00 0.00 O ATOM 869 NE2 GLN A 52 -0.681 5.482 6.436 1.00 0.00 N ATOM 0 H GLN A 52 -1.409 4.244 1.879 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.639 7.071 2.045 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -1.054 4.761 3.648 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.307 5.838 3.889 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -1.126 7.652 4.631 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -2.571 6.842 4.061 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.229 5.546 5.979 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.764 5.026 7.344 1.00 0.00 H new ATOM 878 N ASN A 53 1.530 6.236 1.870 1.00 0.00 N ATOM 879 CA ASN A 53 2.860 6.762 1.432 1.00 0.00 C ATOM 880 C ASN A 53 2.813 7.187 -0.044 1.00 0.00 C ATOM 881 O ASN A 53 3.481 8.114 -0.461 1.00 0.00 O ATOM 882 CB ASN A 53 3.818 5.579 1.615 1.00 0.00 C ATOM 883 CG ASN A 53 4.824 5.891 2.727 1.00 0.00 C ATOM 884 OD1 ASN A 53 5.156 7.037 2.957 1.00 0.00 O ATOM 885 ND2 ASN A 53 5.324 4.913 3.436 1.00 0.00 N ATOM 0 H ASN A 53 1.560 5.330 2.337 1.00 0.00 H new ATOM 0 HA ASN A 53 3.166 7.640 2.001 1.00 0.00 H new ATOM 0 HB2 ASN A 53 3.255 4.679 1.863 1.00 0.00 H new ATOM 0 HB3 ASN A 53 4.345 5.378 0.682 1.00 0.00 H new ATOM 0 HD21 ASN A 53 5.992 5.113 4.181 1.00 0.00 H new ATOM 0 HD22 ASN A 53 5.046 3.950 3.244 1.00 0.00 H new ATOM 892 N LYS A 54 2.037 6.493 -0.834 1.00 0.00 N ATOM 893 CA LYS A 54 1.935 6.817 -2.292 1.00 0.00 C ATOM 894 C LYS A 54 1.639 8.306 -2.516 1.00 0.00 C ATOM 895 O LYS A 54 2.206 8.932 -3.389 1.00 0.00 O ATOM 896 CB LYS A 54 0.771 5.964 -2.805 1.00 0.00 C ATOM 897 CG LYS A 54 1.123 5.348 -4.163 1.00 0.00 C ATOM 898 CD LYS A 54 1.519 6.446 -5.150 1.00 0.00 C ATOM 899 CE LYS A 54 1.673 5.840 -6.548 1.00 0.00 C ATOM 900 NZ LYS A 54 3.098 5.403 -6.650 1.00 0.00 N ATOM 0 H LYS A 54 1.463 5.707 -0.530 1.00 0.00 H new ATOM 0 HA LYS A 54 2.870 6.609 -2.813 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.545 5.175 -2.088 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.125 6.577 -2.897 1.00 0.00 H new ATOM 0 HG2 LYS A 54 1.942 4.639 -4.048 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.270 4.790 -4.550 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.762 7.230 -5.163 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.454 6.911 -4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.995 4.997 -6.685 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.433 6.571 -7.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.265 4.980 -7.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.723 6.225 -6.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.299 4.700 -5.911 1.00 0.00 H new ATOM 914 N ARG A 55 0.736 8.866 -1.752 1.00 0.00 N ATOM 915 CA ARG A 55 0.379 10.310 -1.931 1.00 0.00 C ATOM 916 C ARG A 55 1.639 11.174 -2.059 1.00 0.00 C ATOM 917 O ARG A 55 1.836 11.858 -3.045 1.00 0.00 O ATOM 918 CB ARG A 55 -0.398 10.681 -0.665 1.00 0.00 C ATOM 919 CG ARG A 55 -1.770 9.999 -0.691 1.00 0.00 C ATOM 920 CD ARG A 55 -2.789 10.877 0.040 1.00 0.00 C ATOM 921 NE ARG A 55 -4.107 10.228 -0.202 1.00 0.00 N ATOM 922 CZ ARG A 55 -5.176 10.692 0.384 1.00 0.00 C ATOM 923 NH1 ARG A 55 -5.372 10.466 1.655 1.00 0.00 N ATOM 924 NH2 ARG A 55 -6.049 11.384 -0.298 1.00 0.00 N ATOM 0 H ARG A 55 0.228 8.386 -1.009 1.00 0.00 H new ATOM 0 HA ARG A 55 -0.202 10.476 -2.838 1.00 0.00 H new ATOM 0 HB2 ARG A 55 0.158 10.371 0.220 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -0.518 11.763 -0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -2.087 9.835 -1.721 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -1.710 9.020 -0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -2.568 10.934 1.106 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -2.776 11.897 -0.343 1.00 0.00 H new ATOM 0 HE ARG A 55 -4.174 9.423 -0.824 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -4.690 9.927 2.188 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -6.207 10.828 2.115 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -5.895 11.562 -1.290 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -6.884 11.746 0.162 1.00 0.00 H new