USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 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 9 GLN :FLIP amide:sc= -3.39! C(o=-4.3!,f=-3.4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -2.23! C(o=-2.2!,f=-5.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0564 X(o=-0.056,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 115 N GLN A 9 -11.354 -11.171 1.962 1.00 0.00 N ATOM 116 CA GLN A 9 -11.105 -9.815 2.422 1.00 0.00 C ATOM 117 C GLN A 9 -9.609 -9.501 2.364 1.00 0.00 C ATOM 118 O GLN A 9 -9.211 -8.339 2.444 1.00 0.00 O ATOM 119 CB GLN A 9 -11.655 -9.606 3.835 1.00 0.00 C ATOM 120 CG GLN A 9 -10.662 -10.099 4.888 1.00 0.00 C ATOM 121 CD GLN A 9 -9.585 -9.047 5.161 1.00 0.00 C ATOM 122 OE1 GLN A 9 -8.342 -9.490 4.995 1.00 0.00 O flip ATOM 123 NE2 GLN A 9 -9.864 -7.908 5.499 1.00 0.00 N flip ATOM 0 HA GLN A 9 -11.627 -9.125 1.759 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -11.865 -8.548 3.995 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -12.600 -10.138 3.944 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -11.192 -10.331 5.812 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.195 -11.023 4.548 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -10.840 -7.633 5.608 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.121 -7.231 5.672 1.00 0.00 H new ATOM 132 N VAL A 10 -8.820 -10.556 2.225 1.00 0.00 N ATOM 133 CA VAL A 10 -7.377 -10.406 2.155 1.00 0.00 C ATOM 134 C VAL A 10 -7.006 -9.666 0.869 1.00 0.00 C ATOM 135 O VAL A 10 -5.950 -9.040 0.790 1.00 0.00 O ATOM 136 CB VAL A 10 -6.703 -11.775 2.273 1.00 0.00 C ATOM 137 CG1 VAL A 10 -6.882 -12.587 0.988 1.00 0.00 C ATOM 138 CG2 VAL A 10 -5.222 -11.629 2.627 1.00 0.00 C ATOM 0 H VAL A 10 -9.153 -11.518 2.159 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.015 -9.806 2.990 1.00 0.00 H new ATOM 0 HB VAL A 10 -7.189 -12.318 3.083 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.394 -13.555 1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.945 -12.736 0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.435 -12.049 0.152 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.767 -12.617 2.705 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.717 -11.057 1.849 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -5.125 -11.109 3.580 1.00 0.00 H new ATOM 148 N ALA A 11 -7.896 -9.762 -0.108 1.00 0.00 N ATOM 149 CA ALA A 11 -7.675 -9.109 -1.388 1.00 0.00 C ATOM 150 C ALA A 11 -7.916 -7.606 -1.236 1.00 0.00 C ATOM 151 O ALA A 11 -7.385 -6.808 -2.007 1.00 0.00 O ATOM 152 CB ALA A 11 -8.582 -9.741 -2.445 1.00 0.00 C ATOM 0 H ALA A 11 -8.771 -10.282 -0.039 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.645 -9.246 -1.717 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.417 -9.252 -3.405 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.352 -10.803 -2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.624 -9.619 -2.150 1.00 0.00 H new ATOM 158 N LEU A 12 -8.717 -7.265 -0.238 1.00 0.00 N ATOM 159 CA LEU A 12 -9.035 -5.871 0.025 1.00 0.00 C ATOM 160 C LEU A 12 -7.830 -5.193 0.680 1.00 0.00 C ATOM 161 O LEU A 12 -7.670 -3.977 0.584 1.00 0.00 O ATOM 162 CB LEU A 12 -10.323 -5.760 0.841 1.00 0.00 C ATOM 163 CG LEU A 12 -11.465 -4.976 0.190 1.00 0.00 C ATOM 164 CD1 LEU A 12 -11.074 -3.511 -0.018 1.00 0.00 C ATOM 165 CD2 LEU A 12 -11.914 -5.640 -1.112 1.00 0.00 C ATOM 0 H LEU A 12 -9.156 -7.930 0.399 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.231 -5.342 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.679 -6.767 1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.085 -5.291 1.796 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.319 -4.989 0.868 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.902 -2.976 -0.482 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.842 -3.056 0.945 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.199 -3.456 -0.665 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.726 -5.063 -1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.076 -5.679 -1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.260 -6.652 -0.904 1.00 0.00 H new ATOM 177 N LEU A 13 -7.014 -6.009 1.332 1.00 0.00 N ATOM 178 CA LEU A 13 -5.830 -5.503 2.004 1.00 0.00 C ATOM 179 C LEU A 13 -4.798 -5.076 0.957 1.00 0.00 C ATOM 180 O LEU A 13 -4.039 -4.134 1.177 1.00 0.00 O ATOM 181 CB LEU A 13 -5.300 -6.532 3.003 1.00 0.00 C ATOM 182 CG LEU A 13 -5.043 -6.018 4.422 1.00 0.00 C ATOM 183 CD1 LEU A 13 -4.010 -4.889 4.417 1.00 0.00 C ATOM 184 CD2 LEU A 13 -6.349 -5.598 5.098 1.00 0.00 C ATOM 0 H LEU A 13 -7.150 -7.017 1.409 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.075 -4.618 2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.012 -7.355 3.059 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.369 -6.943 2.612 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.625 -6.834 5.011 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.846 -4.542 5.437 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.071 -5.257 4.003 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.377 -4.063 3.807 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.138 -5.237 6.105 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.819 -4.804 4.519 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.022 -6.454 5.153 1.00 0.00 H new ATOM 196 N LYS A 14 -4.806 -5.788 -0.160 1.00 0.00 N ATOM 197 CA LYS A 14 -3.882 -5.495 -1.242 1.00 0.00 C ATOM 198 C LYS A 14 -4.353 -4.244 -1.985 1.00 0.00 C ATOM 199 O LYS A 14 -3.608 -3.670 -2.777 1.00 0.00 O ATOM 200 CB LYS A 14 -3.708 -6.717 -2.145 1.00 0.00 C ATOM 201 CG LYS A 14 -2.285 -7.273 -2.048 1.00 0.00 C ATOM 202 CD LYS A 14 -2.205 -8.681 -2.641 1.00 0.00 C ATOM 203 CE LYS A 14 -0.750 -9.111 -2.837 1.00 0.00 C ATOM 204 NZ LYS A 14 -0.685 -10.424 -3.517 1.00 0.00 N ATOM 0 H LYS A 14 -5.438 -6.568 -0.339 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.890 -5.277 -0.846 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.424 -7.488 -1.861 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.926 -6.445 -3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.596 -6.613 -2.575 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.970 -7.295 -1.005 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.711 -9.386 -1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.728 -8.707 -3.597 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.220 -8.363 -3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.249 -9.170 -1.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.310 -10.701 -3.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.173 -11.138 -2.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.145 -10.356 -4.447 1.00 0.00 H new ATOM 217 N ALA A 15 -5.588 -3.857 -1.702 1.00 0.00 N ATOM 218 CA ALA A 15 -6.168 -2.683 -2.333 1.00 0.00 C ATOM 219 C ALA A 15 -5.569 -1.423 -1.707 1.00 0.00 C ATOM 220 O ALA A 15 -5.423 -0.402 -2.377 1.00 0.00 O ATOM 221 CB ALA A 15 -7.692 -2.733 -2.201 1.00 0.00 C ATOM 0 H ALA A 15 -6.203 -4.335 -1.044 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.933 -2.664 -3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.127 -1.853 -2.674 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.070 -3.631 -2.689 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.965 -2.750 -1.146 1.00 0.00 H new ATOM 227 N LEU A 16 -5.238 -1.537 -0.429 1.00 0.00 N ATOM 228 CA LEU A 16 -4.658 -0.419 0.296 1.00 0.00 C ATOM 229 C LEU A 16 -3.196 -0.248 -0.123 1.00 0.00 C ATOM 230 O LEU A 16 -2.649 0.851 -0.049 1.00 0.00 O ATOM 231 CB LEU A 16 -4.848 -0.600 1.803 1.00 0.00 C ATOM 232 CG LEU A 16 -3.581 -0.511 2.655 1.00 0.00 C ATOM 233 CD1 LEU A 16 -2.611 -1.644 2.316 1.00 0.00 C ATOM 234 CD2 LEU A 16 -2.924 0.865 2.518 1.00 0.00 C ATOM 0 H LEU A 16 -5.360 -2.386 0.123 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.174 0.507 0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.551 0.155 2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.311 -1.571 1.976 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.864 -0.631 3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.719 -1.557 2.936 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.092 -2.604 2.505 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.330 -1.580 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.025 0.902 3.134 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.657 1.039 1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.621 1.635 2.847 1.00 0.00 H new ATOM 246 N TYR A 17 -2.605 -1.353 -0.555 1.00 0.00 N ATOM 247 CA TYR A 17 -1.218 -1.339 -0.986 1.00 0.00 C ATOM 248 C TYR A 17 -1.078 -0.688 -2.364 1.00 0.00 C ATOM 249 O TYR A 17 0.018 -0.291 -2.758 1.00 0.00 O ATOM 250 CB TYR A 17 -0.792 -2.806 -1.083 1.00 0.00 C ATOM 251 CG TYR A 17 0.537 -3.115 -0.393 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.645 -2.332 -0.646 1.00 0.00 C ATOM 253 CD2 TYR A 17 0.629 -4.177 0.484 1.00 0.00 C ATOM 254 CE1 TYR A 17 2.897 -2.622 0.004 1.00 0.00 C ATOM 255 CE2 TYR A 17 1.882 -4.468 1.134 1.00 0.00 C ATOM 256 CZ TYR A 17 2.953 -3.677 0.862 1.00 0.00 C ATOM 257 OH TYR A 17 4.135 -3.951 1.476 1.00 0.00 O ATOM 0 H TYR A 17 -3.062 -2.263 -0.616 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.605 -0.770 -0.287 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.571 -3.430 -0.644 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.717 -3.083 -2.135 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.573 -1.501 -1.332 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.238 -4.790 0.683 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.771 -2.016 -0.185 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.968 -5.296 1.822 1.00 0.00 H new ATOM 0 HH TYR A 17 4.027 -4.730 2.061 1.00 0.00 H new ATOM 267 N GLY A 18 -2.202 -0.599 -3.058 1.00 0.00 N ATOM 268 CA GLY A 18 -2.219 -0.003 -4.382 1.00 0.00 C ATOM 269 C GLY A 18 -1.907 1.493 -4.314 1.00 0.00 C ATOM 270 O GLY A 18 -1.632 2.121 -5.336 1.00 0.00 O ATOM 0 H GLY A 18 -3.109 -0.930 -2.728 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.488 -0.502 -5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.197 -0.154 -4.840 1.00 0.00 H new ATOM 345 N HIS A 24 5.843 6.720 -7.046 1.00 0.00 N ATOM 346 CA HIS A 24 6.571 7.144 -8.229 1.00 0.00 C ATOM 347 C HIS A 24 6.561 8.671 -8.319 1.00 0.00 C ATOM 348 O HIS A 24 7.484 9.271 -8.866 1.00 0.00 O ATOM 349 CB HIS A 24 6.008 6.473 -9.483 1.00 0.00 C ATOM 350 CG HIS A 24 4.530 6.700 -9.691 1.00 0.00 C ATOM 351 ND1 HIS A 24 3.927 7.931 -9.498 1.00 0.00 N ATOM 352 CD2 HIS A 24 3.541 5.843 -10.075 1.00 0.00 C ATOM 353 CE1 HIS A 24 2.632 7.808 -9.757 1.00 0.00 C ATOM 354 NE2 HIS A 24 2.396 6.513 -10.114 1.00 0.00 N ATOM 0 HA HIS A 24 7.611 6.826 -8.153 1.00 0.00 H new ATOM 0 HB2 HIS A 24 6.548 6.844 -10.354 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.196 5.401 -9.424 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.668 4.796 -10.308 1.00 0.00 H new ATOM 0 HE1 HIS A 24 1.894 8.595 -9.696 1.00 0.00 H new ATOM 0 HE2 HIS A 24 1.489 6.123 -10.369 1.00 0.00 H new ATOM 362 N LYS A 25 5.504 9.257 -7.774 1.00 0.00 N ATOM 363 CA LYS A 25 5.362 10.703 -7.786 1.00 0.00 C ATOM 364 C LYS A 25 6.442 11.326 -6.899 1.00 0.00 C ATOM 365 O LYS A 25 6.757 12.507 -7.035 1.00 0.00 O ATOM 366 CB LYS A 25 3.938 11.103 -7.392 1.00 0.00 C ATOM 367 CG LYS A 25 3.807 11.243 -5.874 1.00 0.00 C ATOM 368 CD LYS A 25 3.746 12.716 -5.462 1.00 0.00 C ATOM 369 CE LYS A 25 2.298 13.173 -5.274 1.00 0.00 C ATOM 370 NZ LYS A 25 2.139 14.581 -5.702 1.00 0.00 N ATOM 0 H LYS A 25 4.739 8.757 -7.322 1.00 0.00 H new ATOM 0 HA LYS A 25 5.513 11.092 -8.793 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.676 12.046 -7.872 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.233 10.354 -7.754 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.908 10.729 -5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.654 10.760 -5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.300 12.861 -4.535 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.229 13.330 -6.222 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.631 12.534 -5.852 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.011 13.070 -4.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.151 14.875 -5.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.762 15.189 -5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.393 14.669 -6.707 1.00 0.00 H new ATOM 383 N ARG A 26 6.982 10.503 -6.012 1.00 0.00 N ATOM 384 CA ARG A 26 8.021 10.958 -5.104 1.00 0.00 C ATOM 385 C ARG A 26 9.364 11.036 -5.832 1.00 0.00 C ATOM 386 O ARG A 26 10.284 11.713 -5.374 1.00 0.00 O ATOM 387 CB ARG A 26 8.154 10.019 -3.904 1.00 0.00 C ATOM 388 CG ARG A 26 7.861 10.756 -2.595 1.00 0.00 C ATOM 389 CD ARG A 26 7.694 9.772 -1.436 1.00 0.00 C ATOM 390 NE ARG A 26 8.327 10.317 -0.215 1.00 0.00 N ATOM 391 CZ ARG A 26 8.025 9.915 1.038 1.00 0.00 C ATOM 392 NH1 ARG A 26 7.094 8.959 1.246 1.00 0.00 N ATOM 393 NH2 ARG A 26 8.653 10.471 2.058 1.00 0.00 N ATOM 0 H ARG A 26 6.719 9.523 -5.903 1.00 0.00 H new ATOM 0 HA ARG A 26 7.739 11.948 -4.746 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.466 9.181 -4.015 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.161 9.603 -3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.673 11.449 -2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.955 11.352 -2.704 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.635 9.587 -1.255 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.146 8.814 -1.693 1.00 0.00 H new ATOM 0 HE ARG A 26 9.036 11.042 -0.327 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.613 8.535 0.453 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.872 8.661 2.196 1.00 0.00 H new ATOM 0 HH21 ARG A 26 9.355 11.193 1.893 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.437 10.179 3.011 1.00 0.00 H new ATOM 406 N HIS A 27 9.434 10.337 -6.956 1.00 0.00 N ATOM 407 CA HIS A 27 10.650 10.319 -7.751 1.00 0.00 C ATOM 408 C HIS A 27 10.795 11.648 -8.496 1.00 0.00 C ATOM 409 O HIS A 27 11.862 11.953 -9.026 1.00 0.00 O ATOM 410 CB HIS A 27 10.670 9.109 -8.687 1.00 0.00 C ATOM 411 CG HIS A 27 11.273 7.869 -8.073 1.00 0.00 C ATOM 412 ND1 HIS A 27 10.601 6.661 -8.009 1.00 0.00 N ATOM 413 CD2 HIS A 27 12.493 7.661 -7.499 1.00 0.00 C ATOM 414 CE1 HIS A 27 11.390 5.773 -7.419 1.00 0.00 C ATOM 415 NE2 HIS A 27 12.562 6.396 -7.104 1.00 0.00 N ATOM 0 H HIS A 27 8.668 9.779 -7.335 1.00 0.00 H new ATOM 0 HA HIS A 27 11.515 10.212 -7.097 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.650 8.888 -9.000 1.00 0.00 H new ATOM 0 HB3 HIS A 27 11.231 9.367 -9.586 1.00 0.00 H new ATOM 0 HD2 HIS A 27 13.271 8.401 -7.385 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.147 4.739 -7.223 1.00 0.00 H new ATOM 0 HE2 HIS A 27 13.360 5.961 -6.641 1.00 0.00 H new ATOM 423 N LYS A 28 9.705 12.401 -8.514 1.00 0.00 N ATOM 424 CA LYS A 28 9.697 13.689 -9.186 1.00 0.00 C ATOM 425 C LYS A 28 10.543 14.682 -8.387 1.00 0.00 C ATOM 426 O LYS A 28 11.054 15.654 -8.940 1.00 0.00 O ATOM 427 CB LYS A 28 8.261 14.159 -9.428 1.00 0.00 C ATOM 428 CG LYS A 28 8.236 15.433 -10.273 1.00 0.00 C ATOM 429 CD LYS A 28 7.922 16.658 -9.411 1.00 0.00 C ATOM 430 CE LYS A 28 6.639 17.345 -9.881 1.00 0.00 C ATOM 431 NZ LYS A 28 5.507 16.996 -8.992 1.00 0.00 N ATOM 0 H LYS A 28 8.821 12.144 -8.074 1.00 0.00 H new ATOM 0 HA LYS A 28 10.151 13.606 -10.174 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.698 13.373 -9.931 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.769 14.342 -8.473 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.200 15.567 -10.764 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.488 15.337 -11.060 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.816 16.356 -8.369 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.753 17.362 -9.456 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.781 18.426 -9.891 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.412 17.044 -10.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.644 17.471 -9.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.362 15.966 -9.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.719 17.305 -8.022 1.00 0.00 H new ATOM 444 N THR A 29 10.663 14.403 -7.097 1.00 0.00 N ATOM 445 CA THR A 29 11.438 15.260 -6.215 1.00 0.00 C ATOM 446 C THR A 29 12.935 15.047 -6.445 1.00 0.00 C ATOM 447 O THR A 29 13.740 15.940 -6.186 1.00 0.00 O ATOM 448 CB THR A 29 10.998 14.979 -4.777 1.00 0.00 C ATOM 449 OG1 THR A 29 11.240 16.206 -4.094 1.00 0.00 O ATOM 450 CG2 THR A 29 11.911 13.974 -4.071 1.00 0.00 C ATOM 0 H THR A 29 10.237 13.596 -6.642 1.00 0.00 H new ATOM 0 HA THR A 29 11.256 16.314 -6.426 1.00 0.00 H new ATOM 0 HB THR A 29 9.975 14.602 -4.778 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.981 16.113 -3.153 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.554 13.810 -3.054 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.902 13.030 -4.615 1.00 0.00 H new ATOM 0 HG23 THR A 29 12.928 14.365 -4.040 1.00 0.00 H new ATOM 458 N ASP A 30 13.264 13.859 -6.930 1.00 0.00 N ATOM 459 CA ASP A 30 14.650 13.517 -7.198 1.00 0.00 C ATOM 460 C ASP A 30 15.110 14.229 -8.472 1.00 0.00 C ATOM 461 O ASP A 30 16.307 14.415 -8.686 1.00 0.00 O ATOM 462 CB ASP A 30 14.815 12.011 -7.413 1.00 0.00 C ATOM 463 CG ASP A 30 16.009 11.381 -6.693 1.00 0.00 C ATOM 464 OD1 ASP A 30 16.508 11.920 -5.694 1.00 0.00 O ATOM 465 OD2 ASP A 30 16.435 10.277 -7.205 1.00 0.00 O ATOM 0 H ASP A 30 12.594 13.121 -7.144 1.00 0.00 H new ATOM 0 HA ASP A 30 15.245 13.826 -6.338 1.00 0.00 H new ATOM 0 HB2 ASP A 30 13.905 11.510 -7.082 1.00 0.00 H new ATOM 0 HB3 ASP A 30 14.913 11.821 -8.482 1.00 0.00 H new ATOM 471 N SER A 31 14.135 14.609 -9.284 1.00 0.00 N ATOM 472 CA SER A 31 14.424 15.296 -10.530 1.00 0.00 C ATOM 473 C SER A 31 15.228 16.568 -10.252 1.00 0.00 C ATOM 474 O SER A 31 15.848 17.125 -11.157 1.00 0.00 O ATOM 475 CB SER A 31 13.136 15.638 -11.283 1.00 0.00 C ATOM 476 OG SER A 31 13.295 15.516 -12.695 1.00 0.00 O ATOM 0 H SER A 31 13.143 14.454 -9.103 1.00 0.00 H new ATOM 0 HA SER A 31 15.015 14.629 -11.158 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.335 14.978 -10.950 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.833 16.656 -11.039 1.00 0.00 H new ATOM 0 HG SER A 31 12.451 15.741 -13.140 1.00 0.00 H new ATOM 482 N PHE A 32 15.191 16.991 -8.997 1.00 0.00 N ATOM 483 CA PHE A 32 15.909 18.187 -8.589 1.00 0.00 C ATOM 484 C PHE A 32 17.411 17.916 -8.487 1.00 0.00 C ATOM 485 O PHE A 32 18.188 18.818 -8.177 1.00 0.00 O ATOM 486 CB PHE A 32 15.378 18.576 -7.207 1.00 0.00 C ATOM 487 CG PHE A 32 16.432 19.196 -6.288 1.00 0.00 C ATOM 488 CD1 PHE A 32 17.216 18.395 -5.516 1.00 0.00 C ATOM 489 CD2 PHE A 32 16.585 20.546 -6.241 1.00 0.00 C ATOM 490 CE1 PHE A 32 18.194 18.969 -4.663 1.00 0.00 C ATOM 491 CE2 PHE A 32 17.563 21.120 -5.387 1.00 0.00 C ATOM 492 CZ PHE A 32 18.348 20.320 -4.616 1.00 0.00 C ATOM 0 H PHE A 32 14.675 16.527 -8.249 1.00 0.00 H new ATOM 0 HA PHE A 32 15.759 18.980 -9.321 1.00 0.00 H new ATOM 0 HB2 PHE A 32 14.557 19.282 -7.330 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.966 17.690 -6.725 1.00 0.00 H new ATOM 0 HD1 PHE A 32 17.094 17.323 -5.553 1.00 0.00 H new ATOM 0 HD2 PHE A 32 15.963 21.182 -6.853 1.00 0.00 H new ATOM 0 HE1 PHE A 32 18.816 18.333 -4.051 1.00 0.00 H new ATOM 0 HE2 PHE A 32 17.684 22.193 -5.349 1.00 0.00 H new ATOM 0 HZ PHE A 32 19.093 20.757 -3.967 1.00 0.00 H new ATOM 502 N VAL A 33 17.775 16.670 -8.753 1.00 0.00 N ATOM 503 CA VAL A 33 19.171 16.270 -8.695 1.00 0.00 C ATOM 504 C VAL A 33 19.951 16.996 -9.792 1.00 0.00 C ATOM 505 O VAL A 33 21.178 17.061 -9.747 1.00 0.00 O ATOM 506 CB VAL A 33 19.282 14.747 -8.791 1.00 0.00 C ATOM 507 CG1 VAL A 33 18.906 14.257 -10.190 1.00 0.00 C ATOM 508 CG2 VAL A 33 20.685 14.275 -8.402 1.00 0.00 C ATOM 0 H VAL A 33 17.128 15.924 -9.009 1.00 0.00 H new ATOM 0 HA VAL A 33 19.611 16.556 -7.740 1.00 0.00 H new ATOM 0 HB VAL A 33 18.575 14.314 -8.084 1.00 0.00 H new ATOM 0 HG11 VAL A 33 18.993 13.171 -10.231 1.00 0.00 H new ATOM 0 HG12 VAL A 33 17.879 14.547 -10.413 1.00 0.00 H new ATOM 0 HG13 VAL A 33 19.577 14.703 -10.924 1.00 0.00 H new ATOM 0 HG21 VAL A 33 20.738 13.189 -8.479 1.00 0.00 H new ATOM 0 HG22 VAL A 33 21.418 14.722 -9.073 1.00 0.00 H new ATOM 0 HG23 VAL A 33 20.899 14.577 -7.377 1.00 0.00 H new ATOM 518 N GLY A 34 19.206 17.526 -10.752 1.00 0.00 N ATOM 519 CA GLY A 34 19.813 18.245 -11.859 1.00 0.00 C ATOM 520 C GLY A 34 20.066 19.708 -11.489 1.00 0.00 C ATOM 521 O GLY A 34 20.764 20.423 -12.207 1.00 0.00 O ATOM 0 H GLY A 34 18.188 17.472 -10.786 1.00 0.00 H new ATOM 0 HA2 GLY A 34 20.753 17.768 -12.135 1.00 0.00 H new ATOM 0 HA3 GLY A 34 19.162 18.194 -12.731 1.00 0.00 H new ATOM 525 N LEU A 35 19.484 20.111 -10.370 1.00 0.00 N ATOM 526 CA LEU A 35 19.636 21.476 -9.896 1.00 0.00 C ATOM 527 C LEU A 35 20.861 21.560 -8.983 1.00 0.00 C ATOM 528 O LEU A 35 21.023 22.529 -8.242 1.00 0.00 O ATOM 529 CB LEU A 35 18.344 21.962 -9.237 1.00 0.00 C ATOM 530 CG LEU A 35 17.495 22.934 -10.060 1.00 0.00 C ATOM 531 CD1 LEU A 35 16.005 22.623 -9.909 1.00 0.00 C ATOM 532 CD2 LEU A 35 17.818 24.385 -9.700 1.00 0.00 C ATOM 0 H LEU A 35 18.906 19.516 -9.777 1.00 0.00 H new ATOM 0 HA LEU A 35 19.813 22.152 -10.732 1.00 0.00 H new ATOM 0 HB2 LEU A 35 17.733 21.092 -8.996 1.00 0.00 H new ATOM 0 HB3 LEU A 35 18.600 22.444 -8.293 1.00 0.00 H new ATOM 0 HG LEU A 35 17.746 22.801 -11.112 1.00 0.00 H new ATOM 0 HD11 LEU A 35 15.424 23.328 -10.504 1.00 0.00 H new ATOM 0 HD12 LEU A 35 15.808 21.608 -10.255 1.00 0.00 H new ATOM 0 HD13 LEU A 35 15.719 22.711 -8.861 1.00 0.00 H new ATOM 0 HD21 LEU A 35 17.201 25.055 -10.299 1.00 0.00 H new ATOM 0 HD22 LEU A 35 17.613 24.552 -8.642 1.00 0.00 H new ATOM 0 HD23 LEU A 35 18.871 24.584 -9.901 1.00 0.00 H new ATOM 544 N MET A 36 21.694 20.533 -9.066 1.00 0.00 N ATOM 545 CA MET A 36 22.899 20.478 -8.257 1.00 0.00 C ATOM 546 C MET A 36 23.977 21.408 -8.817 1.00 0.00 C ATOM 547 O MET A 36 25.166 21.105 -8.736 1.00 0.00 O ATOM 548 CB MET A 36 23.428 19.044 -8.225 1.00 0.00 C ATOM 549 CG MET A 36 24.450 18.861 -7.101 1.00 0.00 C ATOM 550 SD MET A 36 24.675 17.124 -6.757 1.00 0.00 S ATOM 551 CE MET A 36 25.814 16.695 -8.063 1.00 0.00 C ATOM 0 H MET A 36 21.558 19.732 -9.682 1.00 0.00 H new ATOM 0 HA MET A 36 22.652 20.805 -7.247 1.00 0.00 H new ATOM 0 HB2 MET A 36 22.599 18.350 -8.084 1.00 0.00 H new ATOM 0 HB3 MET A 36 23.888 18.801 -9.183 1.00 0.00 H new ATOM 0 HG2 MET A 36 25.401 19.310 -7.387 1.00 0.00 H new ATOM 0 HG3 MET A 36 24.111 19.377 -6.203 1.00 0.00 H new ATOM 0 HE1 MET A 36 26.062 15.636 -7.996 1.00 0.00 H new ATOM 0 HE2 MET A 36 25.353 16.899 -9.029 1.00 0.00 H new ATOM 0 HE3 MET A 36 26.723 17.288 -7.962 1.00 0.00 H new