USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=5 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 Set 1.1: A 28 LYS NZ :NH3+ -105:sc= -0.0663 (180deg=-2.14!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.024 X(o=-0.024,f=-0.24) 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= -0.445 X(o=-0.45,f=-0.23) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HE2:sc= 0.691 K(o=0.69,f=-4.6!) 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 -11.324 -11.130 2.311 1.00 0.00 N ATOM 116 CA GLN A 9 -11.086 -9.713 2.527 1.00 0.00 C ATOM 117 C GLN A 9 -9.593 -9.400 2.403 1.00 0.00 C ATOM 118 O GLN A 9 -9.206 -8.238 2.290 1.00 0.00 O ATOM 119 CB GLN A 9 -11.629 -9.266 3.885 1.00 0.00 C ATOM 120 CG GLN A 9 -13.148 -9.440 3.953 1.00 0.00 C ATOM 121 CD GLN A 9 -13.867 -8.210 3.394 1.00 0.00 C ATOM 122 OE1 GLN A 9 -13.611 -7.082 3.780 1.00 0.00 O ATOM 123 NE2 GLN A 9 -14.778 -8.490 2.466 1.00 0.00 N ATOM 0 HA GLN A 9 -11.619 -9.154 1.758 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -11.157 -9.846 4.678 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.371 -8.221 4.058 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.442 -10.325 3.389 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -13.453 -9.605 4.986 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -14.943 -9.458 2.189 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -15.312 -7.737 2.032 1.00 0.00 H new ATOM 132 N VAL A 10 -8.796 -10.458 2.428 1.00 0.00 N ATOM 133 CA VAL A 10 -7.354 -10.311 2.320 1.00 0.00 C ATOM 134 C VAL A 10 -7.013 -9.637 0.990 1.00 0.00 C ATOM 135 O VAL A 10 -5.964 -9.006 0.861 1.00 0.00 O ATOM 136 CB VAL A 10 -6.675 -11.672 2.492 1.00 0.00 C ATOM 137 CG1 VAL A 10 -7.128 -12.350 3.787 1.00 0.00 C ATOM 138 CG2 VAL A 10 -6.937 -12.571 1.282 1.00 0.00 C ATOM 0 H VAL A 10 -9.121 -11.420 2.521 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.975 -9.670 3.116 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.600 -11.505 2.559 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.631 -13.315 3.885 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.869 -11.720 4.638 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.208 -12.499 3.762 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.444 -13.532 1.429 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.010 -12.727 1.170 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.544 -12.095 0.383 1.00 0.00 H new ATOM 148 N ALA A 11 -7.918 -9.791 0.035 1.00 0.00 N ATOM 149 CA ALA A 11 -7.725 -9.204 -1.280 1.00 0.00 C ATOM 150 C ALA A 11 -7.978 -7.698 -1.204 1.00 0.00 C ATOM 151 O ALA A 11 -7.464 -6.936 -2.020 1.00 0.00 O ATOM 152 CB ALA A 11 -8.642 -9.900 -2.289 1.00 0.00 C ATOM 0 H ALA A 11 -8.787 -10.314 0.146 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.699 -9.348 -1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.498 -9.460 -3.276 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.401 -10.962 -2.327 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.681 -9.774 -1.984 1.00 0.00 H new ATOM 158 N LEU A 12 -8.773 -7.313 -0.216 1.00 0.00 N ATOM 159 CA LEU A 12 -9.101 -5.910 -0.021 1.00 0.00 C ATOM 160 C LEU A 12 -7.896 -5.189 0.586 1.00 0.00 C ATOM 161 O LEU A 12 -7.753 -3.977 0.433 1.00 0.00 O ATOM 162 CB LEU A 12 -10.383 -5.769 0.802 1.00 0.00 C ATOM 163 CG LEU A 12 -11.055 -4.395 0.766 1.00 0.00 C ATOM 164 CD1 LEU A 12 -10.328 -3.405 1.678 1.00 0.00 C ATOM 165 CD2 LEU A 12 -11.167 -3.877 -0.669 1.00 0.00 C ATOM 0 H LEU A 12 -9.200 -7.948 0.458 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.310 -5.430 -0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.100 -6.511 0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.154 -6.012 1.839 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.070 -4.501 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.826 -2.436 1.634 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.344 -3.775 2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.295 -3.297 1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.648 -2.899 -0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.171 -3.790 -1.103 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.762 -4.572 -1.261 1.00 0.00 H new ATOM 177 N LEU A 13 -7.061 -5.964 1.262 1.00 0.00 N ATOM 178 CA LEU A 13 -5.874 -5.413 1.893 1.00 0.00 C ATOM 179 C LEU A 13 -4.823 -5.115 0.821 1.00 0.00 C ATOM 180 O LEU A 13 -3.952 -4.271 1.020 1.00 0.00 O ATOM 181 CB LEU A 13 -5.376 -6.344 3.001 1.00 0.00 C ATOM 182 CG LEU A 13 -3.946 -6.100 3.489 1.00 0.00 C ATOM 183 CD1 LEU A 13 -3.872 -6.153 5.016 1.00 0.00 C ATOM 184 CD2 LEU A 13 -2.968 -7.078 2.834 1.00 0.00 C ATOM 0 H LEU A 13 -7.183 -6.969 1.387 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.107 -4.467 2.383 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.050 -6.255 3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.447 -7.372 2.644 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.649 -5.096 3.186 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.845 -5.977 5.337 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.521 -5.386 5.439 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.197 -7.134 5.362 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.959 -6.883 3.198 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.253 -8.100 3.085 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.994 -6.949 1.752 1.00 0.00 H new ATOM 196 N LYS A 14 -4.942 -5.824 -0.291 1.00 0.00 N ATOM 197 CA LYS A 14 -4.013 -5.647 -1.395 1.00 0.00 C ATOM 198 C LYS A 14 -4.338 -4.341 -2.123 1.00 0.00 C ATOM 199 O LYS A 14 -3.474 -3.759 -2.778 1.00 0.00 O ATOM 200 CB LYS A 14 -4.021 -6.876 -2.305 1.00 0.00 C ATOM 201 CG LYS A 14 -3.122 -6.661 -3.524 1.00 0.00 C ATOM 202 CD LYS A 14 -3.936 -6.185 -4.729 1.00 0.00 C ATOM 203 CE LYS A 14 -3.025 -5.889 -5.923 1.00 0.00 C ATOM 204 NZ LYS A 14 -3.831 -5.630 -7.137 1.00 0.00 N ATOM 0 H LYS A 14 -5.668 -6.523 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.992 -5.561 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.681 -7.748 -1.747 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.040 -7.084 -2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.352 -5.926 -3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.610 -7.591 -3.771 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.666 -6.947 -5.004 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.496 -5.288 -4.463 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.398 -5.025 -5.704 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.356 -6.732 -6.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.198 -5.431 -7.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.411 -6.466 -7.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.451 -4.811 -6.974 1.00 0.00 H new ATOM 217 N ALA A 15 -5.586 -3.917 -1.983 1.00 0.00 N ATOM 218 CA ALA A 15 -6.035 -2.690 -2.620 1.00 0.00 C ATOM 219 C ALA A 15 -5.478 -1.489 -1.852 1.00 0.00 C ATOM 220 O ALA A 15 -5.335 -0.403 -2.411 1.00 0.00 O ATOM 221 CB ALA A 15 -7.563 -2.680 -2.688 1.00 0.00 C ATOM 0 H ALA A 15 -6.300 -4.401 -1.438 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.663 -2.630 -3.643 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.900 -1.760 -3.166 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.907 -3.537 -3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.972 -2.736 -1.679 1.00 0.00 H new ATOM 227 N LEU A 16 -5.179 -1.726 -0.583 1.00 0.00 N ATOM 228 CA LEU A 16 -4.642 -0.677 0.266 1.00 0.00 C ATOM 229 C LEU A 16 -3.174 -0.435 -0.095 1.00 0.00 C ATOM 230 O LEU A 16 -2.649 0.656 0.121 1.00 0.00 O ATOM 231 CB LEU A 16 -4.864 -1.016 1.742 1.00 0.00 C ATOM 232 CG LEU A 16 -6.318 -1.033 2.215 1.00 0.00 C ATOM 233 CD1 LEU A 16 -6.558 -2.171 3.209 1.00 0.00 C ATOM 234 CD2 LEU A 16 -6.725 0.325 2.790 1.00 0.00 C ATOM 0 H LEU A 16 -5.298 -2.628 -0.123 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.172 0.260 0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.427 -1.995 1.939 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.315 -0.294 2.347 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.955 -1.220 1.351 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.600 -2.160 3.530 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.335 -3.125 2.731 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.910 -2.040 4.076 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.764 0.285 3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.085 0.567 3.638 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.617 1.092 2.023 1.00 0.00 H new ATOM 246 N TYR A 17 -2.555 -1.472 -0.640 1.00 0.00 N ATOM 247 CA TYR A 17 -1.159 -1.386 -1.033 1.00 0.00 C ATOM 248 C TYR A 17 -1.001 -0.576 -2.322 1.00 0.00 C ATOM 249 O TYR A 17 0.077 -0.054 -2.604 1.00 0.00 O ATOM 250 CB TYR A 17 -0.704 -2.825 -1.290 1.00 0.00 C ATOM 251 CG TYR A 17 0.347 -2.956 -2.395 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.683 -2.768 -2.102 1.00 0.00 C ATOM 253 CD2 TYR A 17 -0.041 -3.265 -3.682 1.00 0.00 C ATOM 254 CE1 TYR A 17 2.671 -2.893 -3.142 1.00 0.00 C ATOM 255 CE2 TYR A 17 0.948 -3.391 -4.721 1.00 0.00 C ATOM 256 CZ TYR A 17 2.256 -3.198 -4.400 1.00 0.00 C ATOM 257 OH TYR A 17 3.190 -3.316 -5.381 1.00 0.00 O ATOM 0 H TYR A 17 -2.994 -2.375 -0.818 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.572 -0.894 -0.258 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.299 -3.238 -0.366 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -1.572 -3.428 -1.555 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.987 -2.527 -1.094 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.086 -3.412 -3.910 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.719 -2.748 -2.927 1.00 0.00 H new ATOM 0 HE2 TYR A 17 0.658 -3.633 -5.733 1.00 0.00 H new ATOM 0 HH TYR A 17 2.749 -3.538 -6.228 1.00 0.00 H new ATOM 267 N GLY A 18 -2.092 -0.497 -3.070 1.00 0.00 N ATOM 268 CA GLY A 18 -2.088 0.241 -4.323 1.00 0.00 C ATOM 269 C GLY A 18 -2.107 1.750 -4.070 1.00 0.00 C ATOM 270 O GLY A 18 -1.796 2.536 -4.963 1.00 0.00 O ATOM 0 H GLY A 18 -2.984 -0.931 -2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.203 -0.023 -4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.955 -0.042 -4.919 1.00 0.00 H new ATOM 345 N HIS A 24 2.412 9.687 -5.549 1.00 0.00 N ATOM 346 CA HIS A 24 2.963 10.642 -6.494 1.00 0.00 C ATOM 347 C HIS A 24 2.032 11.851 -6.604 1.00 0.00 C ATOM 348 O HIS A 24 2.410 12.883 -7.157 1.00 0.00 O ATOM 349 CB HIS A 24 3.232 9.977 -7.846 1.00 0.00 C ATOM 350 CG HIS A 24 4.605 10.259 -8.407 1.00 0.00 C ATOM 351 ND1 HIS A 24 5.127 9.576 -9.492 1.00 0.00 N ATOM 352 CD2 HIS A 24 5.558 11.156 -8.023 1.00 0.00 C ATOM 353 CE1 HIS A 24 6.339 10.049 -9.741 1.00 0.00 C ATOM 354 NE2 HIS A 24 6.605 11.028 -8.829 1.00 0.00 N ATOM 0 HA HIS A 24 3.927 11.000 -6.133 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.108 8.899 -7.740 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.482 10.315 -8.561 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.475 11.853 -7.202 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.000 9.718 -10.528 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.466 11.572 -8.775 1.00 0.00 H new ATOM 362 N LYS A 25 0.832 11.684 -6.069 1.00 0.00 N ATOM 363 CA LYS A 25 -0.156 12.748 -6.100 1.00 0.00 C ATOM 364 C LYS A 25 0.230 13.827 -5.086 1.00 0.00 C ATOM 365 O LYS A 25 -0.275 14.947 -5.142 1.00 0.00 O ATOM 366 CB LYS A 25 -1.562 12.181 -5.889 1.00 0.00 C ATOM 367 CG LYS A 25 -2.614 13.053 -6.576 1.00 0.00 C ATOM 368 CD LYS A 25 -3.634 12.194 -7.327 1.00 0.00 C ATOM 369 CE LYS A 25 -4.968 12.927 -7.472 1.00 0.00 C ATOM 370 NZ LYS A 25 -5.192 13.325 -8.880 1.00 0.00 N ATOM 0 H LYS A 25 0.521 10.827 -5.611 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.173 13.223 -7.081 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.612 11.166 -6.284 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.777 12.119 -4.822 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.126 13.665 -5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.127 13.737 -7.271 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.245 11.941 -8.313 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.787 11.256 -6.794 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.781 12.284 -7.136 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.976 13.810 -6.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.102 13.821 -8.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.425 13.956 -9.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.206 12.477 -9.482 1.00 0.00 H new ATOM 383 N ARG A 26 1.121 13.450 -4.180 1.00 0.00 N ATOM 384 CA ARG A 26 1.581 14.372 -3.156 1.00 0.00 C ATOM 385 C ARG A 26 2.356 15.528 -3.790 1.00 0.00 C ATOM 386 O ARG A 26 2.479 16.598 -3.195 1.00 0.00 O ATOM 387 CB ARG A 26 2.479 13.662 -2.140 1.00 0.00 C ATOM 388 CG ARG A 26 3.879 13.432 -2.713 1.00 0.00 C ATOM 389 CD ARG A 26 4.721 12.567 -1.771 1.00 0.00 C ATOM 390 NE ARG A 26 6.097 12.435 -2.301 1.00 0.00 N ATOM 391 CZ ARG A 26 6.940 11.432 -1.975 1.00 0.00 C ATOM 392 NH1 ARG A 26 6.554 10.464 -1.117 1.00 0.00 N ATOM 393 NH2 ARG A 26 8.147 11.413 -2.508 1.00 0.00 N ATOM 0 H ARG A 26 1.536 12.519 -4.134 1.00 0.00 H new ATOM 0 HA ARG A 26 0.702 14.760 -2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.548 14.259 -1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 26 2.035 12.707 -1.861 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.803 12.948 -3.687 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.373 14.391 -2.872 1.00 0.00 H new ATOM 0 HD2 ARG A 26 4.746 13.015 -0.778 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.267 11.582 -1.665 1.00 0.00 H new ATOM 0 HE ARG A 26 6.429 13.146 -2.953 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.619 10.487 -0.710 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.197 9.710 -0.876 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.430 12.149 -3.155 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.797 10.663 -2.273 1.00 0.00 H new ATOM 406 N HIS A 27 2.857 15.275 -4.990 1.00 0.00 N ATOM 407 CA HIS A 27 3.617 16.282 -5.711 1.00 0.00 C ATOM 408 C HIS A 27 2.750 17.525 -5.923 1.00 0.00 C ATOM 409 O HIS A 27 3.268 18.615 -6.158 1.00 0.00 O ATOM 410 CB HIS A 27 4.168 15.713 -7.020 1.00 0.00 C ATOM 411 CG HIS A 27 3.237 15.870 -8.198 1.00 0.00 C ATOM 412 ND1 HIS A 27 2.082 15.122 -8.346 1.00 0.00 N ATOM 413 CD2 HIS A 27 3.301 16.697 -9.281 1.00 0.00 C ATOM 414 CE1 HIS A 27 1.487 15.490 -9.471 1.00 0.00 C ATOM 415 NE2 HIS A 27 2.244 16.465 -10.049 1.00 0.00 N ATOM 0 H HIS A 27 2.752 14.387 -5.481 1.00 0.00 H new ATOM 0 HA HIS A 27 4.483 16.582 -5.120 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.113 16.205 -7.249 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.386 14.654 -6.881 1.00 0.00 H new ATOM 0 HD1 HIS A 27 1.746 14.409 -7.699 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.080 17.418 -9.480 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.564 15.088 -9.862 1.00 0.00 H new ATOM 423 N LYS A 28 1.444 17.318 -5.833 1.00 0.00 N ATOM 424 CA LYS A 28 0.500 18.408 -6.013 1.00 0.00 C ATOM 425 C LYS A 28 0.582 19.350 -4.810 1.00 0.00 C ATOM 426 O LYS A 28 0.248 20.529 -4.918 1.00 0.00 O ATOM 427 CB LYS A 28 -0.905 17.861 -6.272 1.00 0.00 C ATOM 428 CG LYS A 28 -1.911 19.000 -6.457 1.00 0.00 C ATOM 429 CD LYS A 28 -3.129 18.809 -5.551 1.00 0.00 C ATOM 430 CE LYS A 28 -3.136 19.834 -4.416 1.00 0.00 C ATOM 431 NZ LYS A 28 -2.279 19.376 -3.300 1.00 0.00 N ATOM 0 H LYS A 28 1.018 16.412 -5.638 1.00 0.00 H new ATOM 0 HA LYS A 28 0.756 18.994 -6.895 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.896 17.231 -7.161 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.213 17.230 -5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.432 19.953 -6.232 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.231 19.042 -7.498 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.042 18.906 -6.138 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.123 17.801 -5.135 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.780 20.796 -4.785 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.155 19.986 -4.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.877 19.041 -2.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.669 18.599 -3.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.687 20.165 -2.970 1.00 0.00 H new ATOM 444 N THR A 29 1.027 18.795 -3.692 1.00 0.00 N ATOM 445 CA THR A 29 1.157 19.572 -2.471 1.00 0.00 C ATOM 446 C THR A 29 2.377 20.492 -2.552 1.00 0.00 C ATOM 447 O THR A 29 2.423 21.527 -1.889 1.00 0.00 O ATOM 448 CB THR A 29 1.209 18.596 -1.294 1.00 0.00 C ATOM 449 OG1 THR A 29 -0.018 17.875 -1.387 1.00 0.00 O ATOM 450 CG2 THR A 29 1.121 19.306 0.059 1.00 0.00 C ATOM 0 H THR A 29 1.302 17.817 -3.606 1.00 0.00 H new ATOM 0 HA THR A 29 0.301 20.231 -2.328 1.00 0.00 H new ATOM 0 HB THR A 29 2.132 18.018 -1.342 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.067 17.218 -0.662 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.162 18.568 0.860 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.956 20.000 0.161 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.182 19.856 0.121 1.00 0.00 H new ATOM 458 N ASP A 30 3.335 20.082 -3.370 1.00 0.00 N ATOM 459 CA ASP A 30 4.552 20.856 -3.545 1.00 0.00 C ATOM 460 C ASP A 30 4.252 22.079 -4.415 1.00 0.00 C ATOM 461 O ASP A 30 4.990 23.063 -4.383 1.00 0.00 O ATOM 462 CB ASP A 30 5.633 20.032 -4.246 1.00 0.00 C ATOM 463 CG ASP A 30 6.723 20.851 -4.940 1.00 0.00 C ATOM 464 OD1 ASP A 30 7.805 21.080 -4.379 1.00 0.00 O ATOM 465 OD2 ASP A 30 6.422 21.268 -6.123 1.00 0.00 O ATOM 0 H ASP A 30 3.293 19.223 -3.919 1.00 0.00 H new ATOM 0 HA ASP A 30 4.908 21.153 -2.558 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.103 19.378 -3.512 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.156 19.389 -4.986 1.00 0.00 H new ATOM 471 N SER A 31 3.168 21.978 -5.169 1.00 0.00 N ATOM 472 CA SER A 31 2.761 23.064 -6.045 1.00 0.00 C ATOM 473 C SER A 31 2.457 24.316 -5.220 1.00 0.00 C ATOM 474 O SER A 31 2.356 25.413 -5.765 1.00 0.00 O ATOM 475 CB SER A 31 1.540 22.670 -6.879 1.00 0.00 C ATOM 476 OG SER A 31 1.786 22.800 -8.277 1.00 0.00 O ATOM 0 H SER A 31 2.558 21.161 -5.192 1.00 0.00 H new ATOM 0 HA SER A 31 3.582 23.278 -6.729 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.263 21.640 -6.653 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.692 23.296 -6.600 1.00 0.00 H new ATOM 0 HG SER A 31 0.984 22.538 -8.776 1.00 0.00 H new ATOM 482 N PHE A 32 2.323 24.110 -3.918 1.00 0.00 N ATOM 483 CA PHE A 32 2.034 25.209 -3.012 1.00 0.00 C ATOM 484 C PHE A 32 3.178 26.225 -3.000 1.00 0.00 C ATOM 485 O PHE A 32 3.033 27.322 -2.462 1.00 0.00 O ATOM 486 CB PHE A 32 1.886 24.608 -1.613 1.00 0.00 C ATOM 487 CG PHE A 32 0.448 24.241 -1.241 1.00 0.00 C ATOM 488 CD1 PHE A 32 -0.157 23.178 -1.838 1.00 0.00 C ATOM 489 CD2 PHE A 32 -0.224 24.975 -0.315 1.00 0.00 C ATOM 490 CE1 PHE A 32 -1.492 22.837 -1.494 1.00 0.00 C ATOM 491 CE2 PHE A 32 -1.558 24.633 0.029 1.00 0.00 C ATOM 492 CZ PHE A 32 -2.165 23.572 -0.567 1.00 0.00 C ATOM 0 H PHE A 32 2.409 23.198 -3.469 1.00 0.00 H new ATOM 0 HA PHE A 32 1.129 25.726 -3.330 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.507 23.715 -1.545 1.00 0.00 H new ATOM 0 HB3 PHE A 32 2.269 25.319 -0.881 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.378 22.594 -2.573 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.257 25.818 0.159 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.973 21.994 -1.968 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.092 25.216 0.765 1.00 0.00 H new ATOM 0 HZ PHE A 32 -3.180 23.313 -0.305 1.00 0.00 H new ATOM 502 N VAL A 33 4.289 25.825 -3.601 1.00 0.00 N ATOM 503 CA VAL A 33 5.456 26.687 -3.667 1.00 0.00 C ATOM 504 C VAL A 33 5.066 28.018 -4.312 1.00 0.00 C ATOM 505 O VAL A 33 5.739 29.029 -4.114 1.00 0.00 O ATOM 506 CB VAL A 33 6.592 25.975 -4.405 1.00 0.00 C ATOM 507 CG1 VAL A 33 7.632 26.978 -4.907 1.00 0.00 C ATOM 508 CG2 VAL A 33 7.238 24.910 -3.518 1.00 0.00 C ATOM 0 H VAL A 33 4.405 24.915 -4.047 1.00 0.00 H new ATOM 0 HA VAL A 33 5.825 26.907 -2.665 1.00 0.00 H new ATOM 0 HB VAL A 33 6.166 25.473 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 33 8.428 26.446 -5.428 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.158 27.682 -5.591 1.00 0.00 H new ATOM 0 HG13 VAL A 33 8.052 27.521 -4.060 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.042 24.419 -4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.644 25.380 -2.622 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.489 24.171 -3.233 1.00 0.00 H new ATOM 518 N GLY A 34 3.981 27.976 -5.071 1.00 0.00 N ATOM 519 CA GLY A 34 3.493 29.167 -5.747 1.00 0.00 C ATOM 520 C GLY A 34 2.790 30.105 -4.764 1.00 0.00 C ATOM 521 O GLY A 34 2.583 31.281 -5.061 1.00 0.00 O ATOM 0 H GLY A 34 3.426 27.136 -5.233 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.325 29.688 -6.220 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.802 28.882 -6.541 1.00 0.00 H new ATOM 525 N LEU A 35 2.440 29.550 -3.612 1.00 0.00 N ATOM 526 CA LEU A 35 1.764 30.323 -2.584 1.00 0.00 C ATOM 527 C LEU A 35 2.805 30.959 -1.662 1.00 0.00 C ATOM 528 O LEU A 35 2.477 31.411 -0.567 1.00 0.00 O ATOM 529 CB LEU A 35 0.739 29.457 -1.849 1.00 0.00 C ATOM 530 CG LEU A 35 -0.648 30.072 -1.661 1.00 0.00 C ATOM 531 CD1 LEU A 35 -1.609 29.072 -1.015 1.00 0.00 C ATOM 532 CD2 LEU A 35 -0.565 31.379 -0.869 1.00 0.00 C ATOM 0 H LEU A 35 2.612 28.575 -3.368 1.00 0.00 H new ATOM 0 HA LEU A 35 1.196 31.138 -3.033 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.628 28.520 -2.394 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.141 29.209 -0.867 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.050 30.315 -2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.588 29.535 -0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.701 28.192 -1.652 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.224 28.775 -0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.565 31.796 -0.749 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.134 31.183 0.113 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.063 32.090 -1.406 1.00 0.00 H new ATOM 544 N MET A 36 4.041 30.974 -2.140 1.00 0.00 N ATOM 545 CA MET A 36 5.134 31.547 -1.372 1.00 0.00 C ATOM 546 C MET A 36 5.034 33.073 -1.332 1.00 0.00 C ATOM 547 O MET A 36 5.410 33.697 -0.341 1.00 0.00 O ATOM 548 CB MET A 36 6.468 31.138 -1.998 1.00 0.00 C ATOM 549 CG MET A 36 6.659 31.803 -3.363 1.00 0.00 C ATOM 550 SD MET A 36 7.917 30.942 -4.291 1.00 0.00 S ATOM 551 CE MET A 36 8.556 32.289 -5.273 1.00 0.00 C ATOM 0 H MET A 36 4.310 30.599 -3.050 1.00 0.00 H new ATOM 0 HA MET A 36 5.072 31.171 -0.351 1.00 0.00 H new ATOM 0 HB2 MET A 36 7.286 31.419 -1.335 1.00 0.00 H new ATOM 0 HB3 MET A 36 6.505 30.054 -2.109 1.00 0.00 H new ATOM 0 HG2 MET A 36 5.719 31.795 -3.915 1.00 0.00 H new ATOM 0 HG3 MET A 36 6.943 32.847 -3.231 1.00 0.00 H new ATOM 0 HE1 MET A 36 9.357 31.923 -5.916 1.00 0.00 H new ATOM 0 HE2 MET A 36 7.757 32.702 -5.888 1.00 0.00 H new ATOM 0 HE3 MET A 36 8.945 33.066 -4.615 1.00 0.00 H new