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 : amide:sc= -0.858 X(o=-0.86,f=-0.37) 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= -0.325 X(o=-0.32,f=-0.045) USER MOD Single : A 25 LYS NZ :NH3+ 144:sc= -0.298 (180deg=-1.76) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0021) 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 -11.255 -11.178 2.485 1.00 0.00 N ATOM 116 CA GLN A 9 -11.039 -9.742 2.544 1.00 0.00 C ATOM 117 C GLN A 9 -9.550 -9.423 2.396 1.00 0.00 C ATOM 118 O GLN A 9 -9.170 -8.261 2.263 1.00 0.00 O ATOM 119 CB GLN A 9 -11.599 -9.155 3.841 1.00 0.00 C ATOM 120 CG GLN A 9 -13.111 -9.367 3.931 1.00 0.00 C ATOM 121 CD GLN A 9 -13.799 -8.973 2.623 1.00 0.00 C ATOM 122 OE1 GLN A 9 -14.422 -9.779 1.952 1.00 0.00 O ATOM 123 NE2 GLN A 9 -13.651 -7.692 2.298 1.00 0.00 N ATOM 0 HA GLN A 9 -11.574 -9.280 1.715 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -11.111 -9.623 4.696 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.374 -8.090 3.889 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.322 -10.412 4.157 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -13.516 -8.775 4.752 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -13.116 -7.070 2.905 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.072 -7.331 1.442 1.00 0.00 H new ATOM 132 N VAL A 10 -8.746 -10.477 2.422 1.00 0.00 N ATOM 133 CA VAL A 10 -7.307 -10.324 2.292 1.00 0.00 C ATOM 134 C VAL A 10 -6.990 -9.641 0.960 1.00 0.00 C ATOM 135 O VAL A 10 -5.948 -9.004 0.818 1.00 0.00 O ATOM 136 CB VAL A 10 -6.622 -11.683 2.446 1.00 0.00 C ATOM 137 CG1 VAL A 10 -6.693 -12.173 3.893 1.00 0.00 C ATOM 138 CG2 VAL A 10 -7.222 -12.712 1.486 1.00 0.00 C ATOM 0 H VAL A 10 -9.064 -11.440 2.531 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.916 -9.686 3.085 1.00 0.00 H new ATOM 0 HB VAL A 10 -5.570 -11.559 2.187 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -6.199 -13.141 3.974 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.195 -11.455 4.545 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -7.736 -12.272 4.193 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.717 -13.669 1.616 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.285 -12.831 1.698 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.093 -12.370 0.459 1.00 0.00 H new ATOM 148 N ALA A 11 -7.908 -9.796 0.018 1.00 0.00 N ATOM 149 CA ALA A 11 -7.739 -9.202 -1.297 1.00 0.00 C ATOM 150 C ALA A 11 -8.000 -7.698 -1.210 1.00 0.00 C ATOM 151 O ALA A 11 -7.494 -6.927 -2.025 1.00 0.00 O ATOM 152 CB ALA A 11 -8.667 -9.898 -2.295 1.00 0.00 C ATOM 0 H ALA A 11 -8.772 -10.325 0.139 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.717 -9.339 -1.651 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.540 -9.452 -3.282 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.421 -10.959 -2.342 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.702 -9.779 -1.974 1.00 0.00 H new ATOM 158 N LEU A 12 -8.790 -7.323 -0.214 1.00 0.00 N ATOM 159 CA LEU A 12 -9.123 -5.924 -0.009 1.00 0.00 C ATOM 160 C LEU A 12 -7.919 -5.199 0.595 1.00 0.00 C ATOM 161 O LEU A 12 -7.781 -3.986 0.445 1.00 0.00 O ATOM 162 CB LEU A 12 -10.400 -5.794 0.824 1.00 0.00 C ATOM 163 CG LEU A 12 -11.378 -4.700 0.388 1.00 0.00 C ATOM 164 CD1 LEU A 12 -12.627 -5.306 -0.257 1.00 0.00 C ATOM 165 CD2 LEU A 12 -11.726 -3.778 1.557 1.00 0.00 C ATOM 0 H LEU A 12 -9.209 -7.964 0.460 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.340 -5.441 -0.962 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.923 -6.750 0.803 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.117 -5.608 1.860 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.890 -4.088 -0.370 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.305 -4.507 -0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -12.339 -5.886 -1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -13.128 -5.956 0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.422 -3.010 1.220 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -12.187 -4.360 2.355 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.818 -3.305 1.931 1.00 0.00 H new ATOM 177 N LEU A 13 -7.078 -5.973 1.265 1.00 0.00 N ATOM 178 CA LEU A 13 -5.890 -5.420 1.892 1.00 0.00 C ATOM 179 C LEU A 13 -4.848 -5.110 0.815 1.00 0.00 C ATOM 180 O LEU A 13 -3.981 -4.261 1.013 1.00 0.00 O ATOM 181 CB LEU A 13 -5.380 -6.356 2.991 1.00 0.00 C ATOM 182 CG LEU A 13 -5.873 -6.057 4.408 1.00 0.00 C ATOM 183 CD1 LEU A 13 -7.103 -6.901 4.749 1.00 0.00 C ATOM 184 CD2 LEU A 13 -4.750 -6.240 5.430 1.00 0.00 C ATOM 0 H LEU A 13 -7.196 -6.979 1.387 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.124 -4.479 2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.668 -7.376 2.735 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.290 -6.323 2.992 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.178 -5.011 4.450 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.434 -6.670 5.762 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.905 -6.677 4.045 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.848 -7.959 4.683 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.128 -6.021 6.429 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.391 -7.268 5.395 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.930 -5.561 5.195 1.00 0.00 H new ATOM 196 N LYS A 14 -4.967 -5.816 -0.299 1.00 0.00 N ATOM 197 CA LYS A 14 -4.046 -5.627 -1.407 1.00 0.00 C ATOM 198 C LYS A 14 -4.384 -4.321 -2.128 1.00 0.00 C ATOM 199 O LYS A 14 -3.529 -3.734 -2.792 1.00 0.00 O ATOM 200 CB LYS A 14 -4.050 -6.853 -2.323 1.00 0.00 C ATOM 201 CG LYS A 14 -2.685 -7.545 -2.318 1.00 0.00 C ATOM 202 CD LYS A 14 -2.670 -8.720 -1.339 1.00 0.00 C ATOM 203 CE LYS A 14 -2.983 -10.035 -2.057 1.00 0.00 C ATOM 204 NZ LYS A 14 -2.265 -11.159 -1.416 1.00 0.00 N ATOM 0 H LYS A 14 -5.687 -6.520 -0.459 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.024 -5.535 -1.040 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.818 -7.554 -1.996 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.305 -6.552 -3.339 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.450 -7.900 -3.321 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.911 -6.828 -2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.693 -8.787 -0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.402 -8.549 -0.549 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.057 -10.222 -2.035 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.694 -9.962 -3.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.488 -12.044 -1.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.240 -10.986 -1.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.561 -11.238 -0.422 1.00 0.00 H new ATOM 217 N ALA A 15 -5.632 -3.902 -1.973 1.00 0.00 N ATOM 218 CA ALA A 15 -6.093 -2.675 -2.602 1.00 0.00 C ATOM 219 C ALA A 15 -5.528 -1.474 -1.839 1.00 0.00 C ATOM 220 O ALA A 15 -5.383 -0.390 -2.402 1.00 0.00 O ATOM 221 CB ALA A 15 -7.622 -2.669 -2.650 1.00 0.00 C ATOM 0 H ALA A 15 -6.338 -4.390 -1.421 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.735 -2.612 -3.630 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.968 -1.749 -3.122 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.971 -3.526 -3.226 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.018 -2.728 -1.636 1.00 0.00 H new ATOM 227 N LEU A 16 -5.228 -1.707 -0.570 1.00 0.00 N ATOM 228 CA LEU A 16 -4.684 -0.658 0.275 1.00 0.00 C ATOM 229 C LEU A 16 -3.217 -0.424 -0.091 1.00 0.00 C ATOM 230 O LEU A 16 -2.685 0.664 0.128 1.00 0.00 O ATOM 231 CB LEU A 16 -4.903 -0.992 1.752 1.00 0.00 C ATOM 232 CG LEU A 16 -6.343 -0.881 2.258 1.00 0.00 C ATOM 233 CD1 LEU A 16 -6.779 -2.169 2.959 1.00 0.00 C ATOM 234 CD2 LEU A 16 -6.515 0.346 3.156 1.00 0.00 C ATOM 0 H LEU A 16 -5.351 -2.607 -0.106 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.210 0.281 0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.554 -2.009 1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.276 -0.331 2.350 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.998 -0.745 1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.806 -2.063 3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.718 -3.003 2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.124 -2.360 3.809 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.547 0.402 3.502 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.848 0.265 4.014 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.272 1.247 2.592 1.00 0.00 H new ATOM 246 N TYR A 17 -2.605 -1.461 -0.644 1.00 0.00 N ATOM 247 CA TYR A 17 -1.210 -1.382 -1.043 1.00 0.00 C ATOM 248 C TYR A 17 -1.052 -0.563 -2.325 1.00 0.00 C ATOM 249 O TYR A 17 0.029 -0.048 -2.608 1.00 0.00 O ATOM 250 CB TYR A 17 -0.766 -2.821 -1.312 1.00 0.00 C ATOM 251 CG TYR A 17 -0.112 -3.506 -0.111 1.00 0.00 C ATOM 252 CD1 TYR A 17 1.192 -3.207 0.230 1.00 0.00 C ATOM 253 CD2 TYR A 17 -0.826 -4.423 0.634 1.00 0.00 C ATOM 254 CE1 TYR A 17 1.807 -3.852 1.361 1.00 0.00 C ATOM 255 CE2 TYR A 17 -0.211 -5.068 1.765 1.00 0.00 C ATOM 256 CZ TYR A 17 1.075 -4.751 2.072 1.00 0.00 C ATOM 257 OH TYR A 17 1.656 -5.360 3.141 1.00 0.00 O ATOM 0 H TYR A 17 -3.050 -2.361 -0.825 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.616 -0.900 -0.267 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.632 -3.405 -1.623 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.064 -2.824 -2.145 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.751 -2.489 -0.352 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.846 -4.657 0.368 1.00 0.00 H new ATOM 0 HE1 TYR A 17 2.826 -3.627 1.638 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.759 -5.787 2.356 1.00 0.00 H new ATOM 0 HH TYR A 17 1.016 -5.976 3.554 1.00 0.00 H new ATOM 267 N GLY A 18 -2.146 -0.469 -3.067 1.00 0.00 N ATOM 268 CA GLY A 18 -2.142 0.279 -4.313 1.00 0.00 C ATOM 269 C GLY A 18 -1.749 1.739 -4.076 1.00 0.00 C ATOM 270 O GLY A 18 -1.415 2.456 -5.018 1.00 0.00 O ATOM 0 H GLY A 18 -3.040 -0.898 -2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.445 -0.180 -5.014 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.130 0.235 -4.771 1.00 0.00 H new ATOM 345 N HIS A 24 6.693 3.657 -5.905 1.00 0.00 N ATOM 346 CA HIS A 24 7.424 2.916 -6.919 1.00 0.00 C ATOM 347 C HIS A 24 8.100 3.893 -7.882 1.00 0.00 C ATOM 348 O HIS A 24 9.000 3.512 -8.630 1.00 0.00 O ATOM 349 CB HIS A 24 6.505 1.921 -7.631 1.00 0.00 C ATOM 350 CG HIS A 24 7.123 0.560 -7.845 1.00 0.00 C ATOM 351 ND1 HIS A 24 6.941 -0.171 -9.006 1.00 0.00 N ATOM 352 CD2 HIS A 24 7.921 -0.194 -7.036 1.00 0.00 C ATOM 353 CE1 HIS A 24 7.604 -1.313 -8.890 1.00 0.00 C ATOM 354 NE2 HIS A 24 8.211 -1.324 -7.668 1.00 0.00 N ATOM 0 HA HIS A 24 8.209 2.325 -6.448 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.590 1.806 -7.049 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.218 2.335 -8.598 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.260 0.082 -6.048 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.655 -2.096 -9.632 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.792 -2.077 -7.301 1.00 0.00 H new ATOM 362 N LYS A 25 7.642 5.135 -7.833 1.00 0.00 N ATOM 363 CA LYS A 25 8.191 6.171 -8.692 1.00 0.00 C ATOM 364 C LYS A 25 9.633 6.465 -8.270 1.00 0.00 C ATOM 365 O LYS A 25 10.398 7.053 -9.033 1.00 0.00 O ATOM 366 CB LYS A 25 7.286 7.404 -8.690 1.00 0.00 C ATOM 367 CG LYS A 25 5.916 7.080 -9.289 1.00 0.00 C ATOM 368 CD LYS A 25 5.307 8.311 -9.964 1.00 0.00 C ATOM 369 CE LYS A 25 4.700 9.261 -8.929 1.00 0.00 C ATOM 370 NZ LYS A 25 5.763 10.040 -8.255 1.00 0.00 N ATOM 0 H LYS A 25 6.896 5.448 -7.211 1.00 0.00 H new ATOM 0 HA LYS A 25 8.224 5.831 -9.727 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.164 7.768 -7.670 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.756 8.205 -9.260 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.015 6.274 -10.016 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.248 6.723 -8.505 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.074 8.833 -10.536 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.539 7.999 -10.671 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.998 9.938 -9.416 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.135 8.692 -8.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.419 11.002 -8.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.018 9.577 -7.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.600 10.089 -8.870 1.00 0.00 H new ATOM 383 N ARG A 26 9.958 6.044 -7.058 1.00 0.00 N ATOM 384 CA ARG A 26 11.294 6.254 -6.526 1.00 0.00 C ATOM 385 C ARG A 26 12.237 5.151 -7.008 1.00 0.00 C ATOM 386 O ARG A 26 13.454 5.266 -6.873 1.00 0.00 O ATOM 387 CB ARG A 26 11.281 6.272 -4.996 1.00 0.00 C ATOM 388 CG ARG A 26 11.434 7.699 -4.464 1.00 0.00 C ATOM 389 CD ARG A 26 10.963 7.794 -3.011 1.00 0.00 C ATOM 390 NE ARG A 26 12.130 7.850 -2.103 1.00 0.00 N ATOM 391 CZ ARG A 26 12.843 8.969 -1.854 1.00 0.00 C ATOM 392 NH1 ARG A 26 12.512 10.137 -2.444 1.00 0.00 N ATOM 393 NH2 ARG A 26 13.868 8.904 -1.025 1.00 0.00 N ATOM 0 H ARG A 26 9.320 5.558 -6.428 1.00 0.00 H new ATOM 0 HA ARG A 26 11.646 7.221 -6.887 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.348 5.842 -4.631 1.00 0.00 H new ATOM 0 HB3 ARG A 26 12.090 5.649 -4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.477 8.007 -4.533 1.00 0.00 H new ATOM 0 HG3 ARG A 26 10.857 8.386 -5.083 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.345 8.682 -2.878 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.341 6.933 -2.765 1.00 0.00 H new ATOM 0 HE ARG A 26 12.414 6.989 -1.636 1.00 0.00 H new ATOM 0 HH11 ARG A 26 11.718 10.179 -3.083 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.056 10.978 -2.251 1.00 0.00 H new ATOM 0 HH21 ARG A 26 14.111 8.017 -0.583 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.417 9.740 -0.826 1.00 0.00 H new ATOM 406 N HIS A 27 11.641 4.105 -7.562 1.00 0.00 N ATOM 407 CA HIS A 27 12.413 2.982 -8.065 1.00 0.00 C ATOM 408 C HIS A 27 13.099 3.377 -9.374 1.00 0.00 C ATOM 409 O HIS A 27 14.058 2.732 -9.795 1.00 0.00 O ATOM 410 CB HIS A 27 11.532 1.739 -8.209 1.00 0.00 C ATOM 411 CG HIS A 27 12.303 0.440 -8.234 1.00 0.00 C ATOM 412 ND1 HIS A 27 12.548 -0.263 -9.400 1.00 0.00 N ATOM 413 CD2 HIS A 27 12.880 -0.274 -7.226 1.00 0.00 C ATOM 414 CE1 HIS A 27 13.242 -1.349 -9.096 1.00 0.00 C ATOM 415 NE2 HIS A 27 13.446 -1.354 -7.747 1.00 0.00 N ATOM 0 H HIS A 27 10.631 4.012 -7.673 1.00 0.00 H new ATOM 0 HA HIS A 27 13.194 2.722 -7.350 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.821 1.712 -7.383 1.00 0.00 H new ATOM 0 HB3 HIS A 27 10.951 1.822 -9.127 1.00 0.00 H new ATOM 0 HD2 HIS A 27 12.877 -0.005 -6.180 1.00 0.00 H new ATOM 0 HE1 HIS A 27 13.586 -2.099 -9.793 1.00 0.00 H new ATOM 0 HE2 HIS A 27 13.951 -2.070 -7.225 1.00 0.00 H new ATOM 423 N LYS A 28 12.581 4.434 -9.982 1.00 0.00 N ATOM 424 CA LYS A 28 13.131 4.922 -11.234 1.00 0.00 C ATOM 425 C LYS A 28 14.529 5.494 -10.984 1.00 0.00 C ATOM 426 O LYS A 28 15.355 5.543 -11.893 1.00 0.00 O ATOM 427 CB LYS A 28 12.170 5.914 -11.892 1.00 0.00 C ATOM 428 CG LYS A 28 12.809 6.562 -13.122 1.00 0.00 C ATOM 429 CD LYS A 28 13.731 7.715 -12.719 1.00 0.00 C ATOM 430 CE LYS A 28 13.276 9.030 -13.356 1.00 0.00 C ATOM 431 NZ LYS A 28 13.728 9.109 -14.763 1.00 0.00 N ATOM 0 H LYS A 28 11.785 4.966 -9.630 1.00 0.00 H new ATOM 0 HA LYS A 28 13.243 4.103 -11.945 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.253 5.400 -12.182 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.890 6.685 -11.174 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.376 5.815 -13.677 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.030 6.931 -13.789 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.739 7.816 -11.634 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.753 7.493 -13.026 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.189 9.105 -13.312 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.677 9.872 -12.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.411 10.007 -15.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.766 9.059 -14.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.325 8.316 -15.302 1.00 0.00 H new ATOM 444 N THR A 29 14.749 5.912 -9.746 1.00 0.00 N ATOM 445 CA THR A 29 16.032 6.477 -9.364 1.00 0.00 C ATOM 446 C THR A 29 17.081 5.373 -9.223 1.00 0.00 C ATOM 447 O THR A 29 18.277 5.626 -9.369 1.00 0.00 O ATOM 448 CB THR A 29 15.827 7.289 -8.083 1.00 0.00 C ATOM 449 OG1 THR A 29 15.237 8.505 -8.533 1.00 0.00 O ATOM 450 CG2 THR A 29 17.150 7.729 -7.452 1.00 0.00 C ATOM 0 H THR A 29 14.060 5.871 -8.995 1.00 0.00 H new ATOM 0 HA THR A 29 16.414 7.147 -10.134 1.00 0.00 H new ATOM 0 HB THR A 29 15.260 6.697 -7.365 1.00 0.00 H new ATOM 0 HG1 THR A 29 15.069 9.091 -7.765 1.00 0.00 H new ATOM 0 HG21 THR A 29 16.949 8.301 -6.547 1.00 0.00 H new ATOM 0 HG22 THR A 29 17.744 6.850 -7.201 1.00 0.00 H new ATOM 0 HG23 THR A 29 17.701 8.350 -8.158 1.00 0.00 H new ATOM 458 N ASP A 30 16.596 4.173 -8.941 1.00 0.00 N ATOM 459 CA ASP A 30 17.478 3.029 -8.780 1.00 0.00 C ATOM 460 C ASP A 30 17.972 2.573 -10.154 1.00 0.00 C ATOM 461 O ASP A 30 18.999 1.903 -10.257 1.00 0.00 O ATOM 462 CB ASP A 30 16.743 1.856 -8.128 1.00 0.00 C ATOM 463 CG ASP A 30 17.572 0.580 -7.974 1.00 0.00 C ATOM 464 OD1 ASP A 30 17.591 -0.282 -8.865 1.00 0.00 O ATOM 465 OD2 ASP A 30 18.229 0.485 -6.867 1.00 0.00 O ATOM 0 H ASP A 30 15.604 3.968 -8.820 1.00 0.00 H new ATOM 0 HA ASP A 30 18.311 3.331 -8.145 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.395 2.167 -7.143 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.857 1.627 -8.721 1.00 0.00 H new ATOM 471 N SER A 31 17.218 2.953 -11.175 1.00 0.00 N ATOM 472 CA SER A 31 17.566 2.591 -12.539 1.00 0.00 C ATOM 473 C SER A 31 18.961 3.121 -12.880 1.00 0.00 C ATOM 474 O SER A 31 19.619 2.608 -13.784 1.00 0.00 O ATOM 475 CB SER A 31 16.536 3.131 -13.532 1.00 0.00 C ATOM 476 OG SER A 31 15.273 2.485 -13.397 1.00 0.00 O ATOM 0 H SER A 31 16.367 3.508 -11.085 1.00 0.00 H new ATOM 0 HA SER A 31 17.568 1.504 -12.615 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.413 4.203 -13.379 1.00 0.00 H new ATOM 0 HB3 SER A 31 16.906 2.994 -14.548 1.00 0.00 H new ATOM 0 HG SER A 31 14.643 2.859 -14.047 1.00 0.00 H new ATOM 482 N PHE A 32 19.371 4.139 -12.138 1.00 0.00 N ATOM 483 CA PHE A 32 20.675 4.742 -12.351 1.00 0.00 C ATOM 484 C PHE A 32 21.785 3.691 -12.273 1.00 0.00 C ATOM 485 O PHE A 32 22.882 3.902 -12.789 1.00 0.00 O ATOM 486 CB PHE A 32 20.881 5.767 -11.235 1.00 0.00 C ATOM 487 CG PHE A 32 21.556 7.062 -11.695 1.00 0.00 C ATOM 488 CD1 PHE A 32 22.764 7.015 -12.319 1.00 0.00 C ATOM 489 CD2 PHE A 32 20.947 8.259 -11.481 1.00 0.00 C ATOM 490 CE1 PHE A 32 23.389 8.215 -12.746 1.00 0.00 C ATOM 491 CE2 PHE A 32 21.573 9.460 -11.907 1.00 0.00 C ATOM 492 CZ PHE A 32 22.781 9.413 -12.531 1.00 0.00 C ATOM 0 H PHE A 32 18.823 4.561 -11.389 1.00 0.00 H new ATOM 0 HA PHE A 32 20.715 5.202 -13.339 1.00 0.00 H new ATOM 0 HB2 PHE A 32 19.913 6.010 -10.796 1.00 0.00 H new ATOM 0 HB3 PHE A 32 21.484 5.315 -10.447 1.00 0.00 H new ATOM 0 HD1 PHE A 32 23.247 6.064 -12.489 1.00 0.00 H new ATOM 0 HD2 PHE A 32 19.987 8.296 -10.987 1.00 0.00 H new ATOM 0 HE1 PHE A 32 24.348 8.177 -13.242 1.00 0.00 H new ATOM 0 HE2 PHE A 32 21.090 10.411 -11.736 1.00 0.00 H new ATOM 0 HZ PHE A 32 23.257 10.326 -12.856 1.00 0.00 H new ATOM 502 N VAL A 33 21.462 2.583 -11.623 1.00 0.00 N ATOM 503 CA VAL A 33 22.417 1.499 -11.471 1.00 0.00 C ATOM 504 C VAL A 33 22.601 0.794 -12.816 1.00 0.00 C ATOM 505 O VAL A 33 23.591 0.095 -13.024 1.00 0.00 O ATOM 506 CB VAL A 33 21.963 0.553 -10.358 1.00 0.00 C ATOM 507 CG1 VAL A 33 20.870 -0.395 -10.855 1.00 0.00 C ATOM 508 CG2 VAL A 33 23.147 -0.228 -9.784 1.00 0.00 C ATOM 0 H VAL A 33 20.552 2.413 -11.195 1.00 0.00 H new ATOM 0 HA VAL A 33 23.390 1.888 -11.172 1.00 0.00 H new ATOM 0 HB VAL A 33 21.541 1.159 -9.556 1.00 0.00 H new ATOM 0 HG11 VAL A 33 20.566 -1.056 -10.044 1.00 0.00 H new ATOM 0 HG12 VAL A 33 20.011 0.185 -11.192 1.00 0.00 H new ATOM 0 HG13 VAL A 33 21.254 -0.990 -11.684 1.00 0.00 H new ATOM 0 HG21 VAL A 33 22.796 -0.893 -8.995 1.00 0.00 H new ATOM 0 HG22 VAL A 33 23.612 -0.817 -10.575 1.00 0.00 H new ATOM 0 HG23 VAL A 33 23.878 0.469 -9.373 1.00 0.00 H new ATOM 518 N GLY A 34 21.632 1.004 -13.695 1.00 0.00 N ATOM 519 CA GLY A 34 21.675 0.397 -15.014 1.00 0.00 C ATOM 520 C GLY A 34 22.772 1.029 -15.873 1.00 0.00 C ATOM 521 O GLY A 34 23.164 0.469 -16.896 1.00 0.00 O ATOM 0 H GLY A 34 20.813 1.586 -13.519 1.00 0.00 H new ATOM 0 HA2 GLY A 34 21.854 -0.674 -14.920 1.00 0.00 H new ATOM 0 HA3 GLY A 34 20.709 0.517 -15.505 1.00 0.00 H new ATOM 525 N LEU A 35 23.236 2.187 -15.426 1.00 0.00 N ATOM 526 CA LEU A 35 24.280 2.901 -16.141 1.00 0.00 C ATOM 527 C LEU A 35 25.622 2.206 -15.904 1.00 0.00 C ATOM 528 O LEU A 35 26.564 2.390 -16.673 1.00 0.00 O ATOM 529 CB LEU A 35 24.277 4.381 -15.755 1.00 0.00 C ATOM 530 CG LEU A 35 25.532 5.173 -16.127 1.00 0.00 C ATOM 531 CD1 LEU A 35 25.211 6.658 -16.309 1.00 0.00 C ATOM 532 CD2 LEU A 35 26.646 4.950 -15.101 1.00 0.00 C ATOM 0 H LEU A 35 22.908 2.648 -14.578 1.00 0.00 H new ATOM 0 HA LEU A 35 24.093 2.875 -17.215 1.00 0.00 H new ATOM 0 HB2 LEU A 35 23.418 4.857 -16.227 1.00 0.00 H new ATOM 0 HB3 LEU A 35 24.131 4.455 -14.677 1.00 0.00 H new ATOM 0 HG LEU A 35 25.897 4.803 -17.085 1.00 0.00 H new ATOM 0 HD11 LEU A 35 26.121 7.197 -16.573 1.00 0.00 H new ATOM 0 HD12 LEU A 35 24.475 6.776 -17.105 1.00 0.00 H new ATOM 0 HD13 LEU A 35 24.808 7.060 -15.379 1.00 0.00 H new ATOM 0 HD21 LEU A 35 27.526 5.524 -15.389 1.00 0.00 H new ATOM 0 HD22 LEU A 35 26.306 5.276 -14.118 1.00 0.00 H new ATOM 0 HD23 LEU A 35 26.900 3.891 -15.064 1.00 0.00 H new ATOM 544 N MET A 36 25.664 1.420 -14.838 1.00 0.00 N ATOM 545 CA MET A 36 26.875 0.695 -14.491 1.00 0.00 C ATOM 546 C MET A 36 27.081 -0.505 -15.417 1.00 0.00 C ATOM 547 O MET A 36 26.497 -0.566 -16.498 1.00 0.00 O ATOM 548 CB MET A 36 26.783 0.212 -13.042 1.00 0.00 C ATOM 549 CG MET A 36 28.103 -0.413 -12.588 1.00 0.00 C ATOM 550 SD MET A 36 28.165 -2.130 -13.074 1.00 0.00 S ATOM 551 CE MET A 36 28.033 -2.910 -11.474 1.00 0.00 C ATOM 0 H MET A 36 24.880 1.269 -14.204 1.00 0.00 H new ATOM 0 HA MET A 36 27.724 1.368 -14.606 1.00 0.00 H new ATOM 0 HB2 MET A 36 26.530 1.049 -12.391 1.00 0.00 H new ATOM 0 HB3 MET A 36 25.979 -0.519 -12.949 1.00 0.00 H new ATOM 0 HG2 MET A 36 28.941 0.128 -13.027 1.00 0.00 H new ATOM 0 HG3 MET A 36 28.201 -0.329 -11.506 1.00 0.00 H new ATOM 0 HE1 MET A 36 28.056 -3.993 -11.594 1.00 0.00 H new ATOM 0 HE2 MET A 36 28.868 -2.597 -10.847 1.00 0.00 H new ATOM 0 HE3 MET A 36 27.095 -2.617 -11.003 1.00 0.00 H new