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 24 HIS : no HD1:sc= -0.463 K(o=-1.2,f=-0.4) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.765 K(o=-1.2,f=-0.54) USER MOD Single : A 9 GLN : amide:sc= -1.15 K(o=-1.1,f=0) 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 25 LYS NZ :NH3+ -167:sc= -0.0173 (180deg=-0.198) 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 -118:sc=-0.00383 (180deg=-0.129) USER MOD ----------------------------------------------------------------- ATOM 115 N GLN A 9 -11.338 -11.107 2.075 1.00 0.00 N ATOM 116 CA GLN A 9 -11.079 -9.771 2.583 1.00 0.00 C ATOM 117 C GLN A 9 -9.589 -9.441 2.475 1.00 0.00 C ATOM 118 O GLN A 9 -9.210 -8.271 2.437 1.00 0.00 O ATOM 119 CB GLN A 9 -11.569 -9.629 4.026 1.00 0.00 C ATOM 120 CG GLN A 9 -11.380 -8.197 4.530 1.00 0.00 C ATOM 121 CD GLN A 9 -10.513 -8.169 5.790 1.00 0.00 C ATOM 122 OE1 GLN A 9 -10.947 -7.791 6.866 1.00 0.00 O ATOM 123 NE2 GLN A 9 -9.266 -8.590 5.597 1.00 0.00 N ATOM 0 HA GLN A 9 -11.634 -9.058 1.973 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.622 -9.903 4.085 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.023 -10.320 4.669 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.916 -7.592 3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.352 -7.751 4.743 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -8.968 -8.893 4.670 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.608 -8.610 6.376 1.00 0.00 H new ATOM 132 N VAL A 10 -8.785 -10.492 2.428 1.00 0.00 N ATOM 133 CA VAL A 10 -7.345 -10.329 2.325 1.00 0.00 C ATOM 134 C VAL A 10 -7.007 -9.647 0.997 1.00 0.00 C ATOM 135 O VAL A 10 -5.961 -9.012 0.870 1.00 0.00 O ATOM 136 CB VAL A 10 -6.651 -11.682 2.496 1.00 0.00 C ATOM 137 CG1 VAL A 10 -5.131 -11.534 2.402 1.00 0.00 C ATOM 138 CG2 VAL A 10 -7.057 -12.344 3.814 1.00 0.00 C ATOM 0 H VAL A 10 -9.103 -11.461 2.459 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.975 -9.686 3.124 1.00 0.00 H new ATOM 0 HB VAL A 10 -6.976 -12.330 1.682 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.662 -12.510 2.527 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -4.865 -11.126 1.427 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.782 -10.861 3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -6.550 -13.304 3.910 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.776 -11.699 4.647 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -8.136 -12.501 3.825 1.00 0.00 H new ATOM 148 N ALA A 11 -7.912 -9.802 0.042 1.00 0.00 N ATOM 149 CA ALA A 11 -7.723 -9.210 -1.271 1.00 0.00 C ATOM 150 C ALA A 11 -7.982 -7.704 -1.188 1.00 0.00 C ATOM 151 O ALA A 11 -7.477 -6.938 -2.007 1.00 0.00 O ATOM 152 CB ALA A 11 -8.638 -9.904 -2.281 1.00 0.00 C ATOM 0 H ALA A 11 -8.778 -10.329 0.152 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.697 -9.350 -1.611 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.496 -9.460 -3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.394 -10.966 -2.323 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.677 -9.782 -1.974 1.00 0.00 H new ATOM 158 N LEU A 12 -8.769 -7.325 -0.192 1.00 0.00 N ATOM 159 CA LEU A 12 -9.101 -5.925 0.009 1.00 0.00 C ATOM 160 C LEU A 12 -7.894 -5.199 0.607 1.00 0.00 C ATOM 161 O LEU A 12 -7.757 -3.986 0.456 1.00 0.00 O ATOM 162 CB LEU A 12 -10.375 -5.791 0.844 1.00 0.00 C ATOM 163 CG LEU A 12 -11.543 -5.063 0.175 1.00 0.00 C ATOM 164 CD1 LEU A 12 -12.821 -5.196 1.006 1.00 0.00 C ATOM 165 CD2 LEU A 12 -11.190 -3.600 -0.102 1.00 0.00 C ATOM 0 H LEU A 12 -9.187 -7.964 0.485 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.321 -5.445 -0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -10.708 -6.790 1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.127 -5.267 1.767 1.00 0.00 H new ATOM 0 HG LEU A 12 -11.734 -5.537 -0.788 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -13.635 -4.670 0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -13.080 -6.250 1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -12.660 -4.763 1.993 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -12.037 -3.105 -0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.957 -3.098 0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -10.324 -3.553 -0.763 1.00 0.00 H new ATOM 177 N LEU A 13 -7.049 -5.973 1.273 1.00 0.00 N ATOM 178 CA LEU A 13 -5.858 -5.419 1.894 1.00 0.00 C ATOM 179 C LEU A 13 -4.820 -5.113 0.814 1.00 0.00 C ATOM 180 O LEU A 13 -3.949 -4.265 1.007 1.00 0.00 O ATOM 181 CB LEU A 13 -5.345 -6.351 2.994 1.00 0.00 C ATOM 182 CG LEU A 13 -3.907 -6.112 3.458 1.00 0.00 C ATOM 183 CD1 LEU A 13 -3.796 -6.225 4.980 1.00 0.00 C ATOM 184 CD2 LEU A 13 -2.937 -7.053 2.742 1.00 0.00 C ATOM 0 H LEU A 13 -7.166 -6.979 1.396 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.090 -4.476 2.389 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.004 -6.259 3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.425 -7.378 2.639 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.626 -5.094 3.189 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.764 -6.051 5.283 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.442 -5.482 5.448 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.103 -7.223 5.294 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.922 -6.862 3.090 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.207 -8.087 2.958 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.990 -6.881 1.667 1.00 0.00 H new ATOM 196 N LYS A 14 -4.946 -5.819 -0.300 1.00 0.00 N ATOM 197 CA LYS A 14 -4.028 -5.633 -1.412 1.00 0.00 C ATOM 198 C LYS A 14 -4.365 -4.326 -2.132 1.00 0.00 C ATOM 199 O LYS A 14 -3.510 -3.739 -2.793 1.00 0.00 O ATOM 200 CB LYS A 14 -4.040 -6.860 -2.326 1.00 0.00 C ATOM 201 CG LYS A 14 -3.148 -7.970 -1.766 1.00 0.00 C ATOM 202 CD LYS A 14 -3.558 -9.336 -2.320 1.00 0.00 C ATOM 203 CE LYS A 14 -2.837 -9.632 -3.636 1.00 0.00 C ATOM 204 NZ LYS A 14 -2.406 -11.047 -3.683 1.00 0.00 N ATOM 0 H LYS A 14 -5.669 -6.521 -0.457 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.004 -5.543 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.060 -7.228 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.696 -6.580 -3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.107 -7.768 -2.020 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.214 -7.980 -0.678 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.326 -10.113 -1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.636 -9.360 -2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.498 -9.419 -4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.971 -8.978 -3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.918 -11.232 -4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.758 -11.239 -2.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.238 -11.666 -3.607 1.00 0.00 H new ATOM 217 N ALA A 15 -5.613 -3.908 -1.980 1.00 0.00 N ATOM 218 CA ALA A 15 -6.073 -2.682 -2.608 1.00 0.00 C ATOM 219 C ALA A 15 -5.514 -1.481 -1.842 1.00 0.00 C ATOM 220 O ALA A 15 -5.380 -0.392 -2.399 1.00 0.00 O ATOM 221 CB ALA A 15 -7.602 -2.678 -2.662 1.00 0.00 C ATOM 0 H ALA A 15 -6.320 -4.397 -1.431 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.710 -2.617 -3.634 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.947 -1.758 -3.133 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.948 -3.534 -3.241 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.002 -2.739 -1.650 1.00 0.00 H new ATOM 227 N LEU A 16 -5.204 -1.720 -0.576 1.00 0.00 N ATOM 228 CA LEU A 16 -4.663 -0.671 0.272 1.00 0.00 C ATOM 229 C LEU A 16 -3.200 -0.424 -0.101 1.00 0.00 C ATOM 230 O LEU A 16 -2.677 0.669 0.114 1.00 0.00 O ATOM 231 CB LEU A 16 -4.871 -1.016 1.749 1.00 0.00 C ATOM 232 CG LEU A 16 -6.083 -0.370 2.423 1.00 0.00 C ATOM 233 CD1 LEU A 16 -5.844 1.121 2.668 1.00 0.00 C ATOM 234 CD2 LEU A 16 -7.358 -0.621 1.617 1.00 0.00 C ATOM 0 H LEU A 16 -5.317 -2.624 -0.117 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.197 0.265 0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.964 -2.098 1.840 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.976 -0.725 2.299 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.221 -0.839 3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.721 1.556 3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.976 1.249 3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.665 1.622 1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.204 -0.151 2.119 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -7.247 -0.197 0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.533 -1.694 1.538 1.00 0.00 H new ATOM 246 N TYR A 17 -2.580 -1.457 -0.653 1.00 0.00 N ATOM 247 CA TYR A 17 -1.188 -1.365 -1.058 1.00 0.00 C ATOM 248 C TYR A 17 -1.043 -0.548 -2.344 1.00 0.00 C ATOM 249 O TYR A 17 0.030 -0.022 -2.632 1.00 0.00 O ATOM 250 CB TYR A 17 -0.731 -2.800 -1.326 1.00 0.00 C ATOM 251 CG TYR A 17 -0.066 -3.476 -0.124 1.00 0.00 C ATOM 252 CD1 TYR A 17 -0.811 -3.778 0.997 1.00 0.00 C ATOM 253 CD2 TYR A 17 1.279 -3.783 -0.163 1.00 0.00 C ATOM 254 CE1 TYR A 17 -0.186 -4.414 2.127 1.00 0.00 C ATOM 255 CE2 TYR A 17 1.905 -4.419 0.968 1.00 0.00 C ATOM 256 CZ TYR A 17 1.141 -4.703 2.057 1.00 0.00 C ATOM 257 OH TYR A 17 1.732 -5.304 3.125 1.00 0.00 O ATOM 0 H TYR A 17 -3.017 -2.362 -0.829 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.596 -0.875 -0.285 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.592 -3.393 -1.633 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.031 -2.798 -2.162 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.863 -3.537 1.027 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.862 -3.547 -1.041 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.758 -4.656 3.010 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.957 -4.665 0.952 1.00 0.00 H new ATOM 0 HH TYR A 17 2.682 -5.451 2.933 1.00 0.00 H new ATOM 267 N GLY A 18 -2.140 -0.469 -3.083 1.00 0.00 N ATOM 268 CA GLY A 18 -2.150 0.275 -4.331 1.00 0.00 C ATOM 269 C GLY A 18 -1.866 1.758 -4.088 1.00 0.00 C ATOM 270 O GLY A 18 -1.514 2.487 -5.014 1.00 0.00 O ATOM 0 H GLY A 18 -3.028 -0.908 -2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.402 -0.136 -5.009 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.118 0.162 -4.818 1.00 0.00 H new ATOM 345 N HIS A 24 5.367 5.969 -6.172 1.00 0.00 N ATOM 346 CA HIS A 24 6.200 5.629 -7.312 1.00 0.00 C ATOM 347 C HIS A 24 5.997 6.661 -8.423 1.00 0.00 C ATOM 348 O HIS A 24 6.777 6.718 -9.373 1.00 0.00 O ATOM 349 CB HIS A 24 5.927 4.197 -7.777 1.00 0.00 C ATOM 350 CG HIS A 24 7.028 3.220 -7.439 1.00 0.00 C ATOM 351 ND1 HIS A 24 6.911 2.278 -6.432 1.00 0.00 N ATOM 352 CD2 HIS A 24 8.266 3.050 -7.985 1.00 0.00 C ATOM 353 CE1 HIS A 24 8.035 1.578 -6.382 1.00 0.00 C ATOM 354 NE2 HIS A 24 8.873 2.058 -7.345 1.00 0.00 N ATOM 0 HA HIS A 24 7.250 5.661 -7.021 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.997 3.851 -7.326 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.776 4.199 -8.857 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.682 3.625 -8.799 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.250 0.770 -5.699 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.812 1.712 -7.541 1.00 0.00 H new ATOM 362 N LYS A 25 4.946 7.452 -8.267 1.00 0.00 N ATOM 363 CA LYS A 25 4.631 8.480 -9.244 1.00 0.00 C ATOM 364 C LYS A 25 5.746 9.526 -9.256 1.00 0.00 C ATOM 365 O LYS A 25 5.877 10.289 -10.212 1.00 0.00 O ATOM 366 CB LYS A 25 3.242 9.064 -8.979 1.00 0.00 C ATOM 367 CG LYS A 25 2.171 8.317 -9.775 1.00 0.00 C ATOM 368 CD LYS A 25 0.781 8.894 -9.501 1.00 0.00 C ATOM 369 CE LYS A 25 -0.298 8.106 -10.248 1.00 0.00 C ATOM 370 NZ LYS A 25 -0.124 8.248 -11.711 1.00 0.00 N ATOM 0 H LYS A 25 4.301 7.402 -7.478 1.00 0.00 H new ATOM 0 HA LYS A 25 4.585 8.052 -10.245 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.016 9.005 -7.914 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.230 10.120 -9.249 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.392 8.383 -10.840 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.188 7.260 -9.511 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.578 8.870 -8.430 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.751 9.940 -9.808 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.246 7.053 -9.970 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.285 8.464 -9.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.975 7.900 -12.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.024 9.250 -11.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.701 7.694 -12.018 1.00 0.00 H new ATOM 383 N ARG A 26 6.523 9.529 -8.182 1.00 0.00 N ATOM 384 CA ARG A 26 7.623 10.470 -8.057 1.00 0.00 C ATOM 385 C ARG A 26 8.838 9.973 -8.843 1.00 0.00 C ATOM 386 O ARG A 26 9.743 10.748 -9.149 1.00 0.00 O ATOM 387 CB ARG A 26 8.017 10.664 -6.591 1.00 0.00 C ATOM 388 CG ARG A 26 8.847 9.482 -6.085 1.00 0.00 C ATOM 389 CD ARG A 26 8.962 9.506 -4.560 1.00 0.00 C ATOM 390 NE ARG A 26 10.349 9.837 -4.162 1.00 0.00 N ATOM 391 CZ ARG A 26 10.759 9.961 -2.882 1.00 0.00 C ATOM 392 NH1 ARG A 26 9.892 9.781 -1.863 1.00 0.00 N ATOM 393 NH2 ARG A 26 12.022 10.260 -2.641 1.00 0.00 N ATOM 0 H ARG A 26 6.412 8.895 -7.391 1.00 0.00 H new ATOM 0 HA ARG A 26 7.290 11.426 -8.462 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.588 11.586 -6.483 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.120 10.771 -5.981 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.387 8.547 -6.404 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.842 9.515 -6.529 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.271 10.241 -4.147 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.679 8.536 -4.150 1.00 0.00 H new ATOM 0 HE ARG A 26 11.037 9.980 -4.901 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.918 9.549 -2.057 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.211 9.877 -0.899 1.00 0.00 H new ATOM 0 HH21 ARG A 26 12.671 10.394 -3.416 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.349 10.357 -1.680 1.00 0.00 H new ATOM 406 N HIS A 27 8.819 8.683 -9.147 1.00 0.00 N ATOM 407 CA HIS A 27 9.908 8.074 -9.892 1.00 0.00 C ATOM 408 C HIS A 27 9.827 8.499 -11.359 1.00 0.00 C ATOM 409 O HIS A 27 10.825 8.458 -12.077 1.00 0.00 O ATOM 410 CB HIS A 27 9.905 6.555 -9.713 1.00 0.00 C ATOM 411 CG HIS A 27 11.050 6.032 -8.879 1.00 0.00 C ATOM 412 ND1 HIS A 27 12.341 6.519 -8.989 1.00 0.00 N ATOM 413 CD2 HIS A 27 11.085 5.061 -7.922 1.00 0.00 C ATOM 414 CE1 HIS A 27 13.110 5.863 -8.132 1.00 0.00 C ATOM 415 NE2 HIS A 27 12.330 4.960 -7.472 1.00 0.00 N ATOM 0 H HIS A 27 8.067 8.043 -8.891 1.00 0.00 H new ATOM 0 HA HIS A 27 10.863 8.426 -9.501 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.965 6.256 -9.249 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.940 6.084 -10.695 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.243 4.474 -7.587 1.00 0.00 H new ATOM 0 HE1 HIS A 27 14.169 6.017 -7.983 1.00 0.00 H new ATOM 0 HE2 HIS A 27 12.650 4.313 -6.751 1.00 0.00 H new ATOM 423 N LYS A 28 8.629 8.898 -11.761 1.00 0.00 N ATOM 424 CA LYS A 28 8.405 9.330 -13.130 1.00 0.00 C ATOM 425 C LYS A 28 9.032 10.710 -13.334 1.00 0.00 C ATOM 426 O LYS A 28 9.373 11.082 -14.456 1.00 0.00 O ATOM 427 CB LYS A 28 6.915 9.275 -13.472 1.00 0.00 C ATOM 428 CG LYS A 28 6.168 10.462 -12.861 1.00 0.00 C ATOM 429 CD LYS A 28 5.743 11.457 -13.943 1.00 0.00 C ATOM 430 CE LYS A 28 4.318 11.171 -14.422 1.00 0.00 C ATOM 431 NZ LYS A 28 3.783 12.325 -15.178 1.00 0.00 N ATOM 0 H LYS A 28 7.804 8.931 -11.163 1.00 0.00 H new ATOM 0 HA LYS A 28 8.894 8.651 -13.828 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.786 9.278 -14.554 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.488 8.343 -13.103 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.289 10.106 -12.324 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.806 10.962 -12.132 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.802 12.473 -13.551 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.432 11.400 -14.786 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.312 10.282 -15.052 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.676 10.960 -13.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.815 12.114 -15.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.771 13.166 -14.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.386 12.508 -16.005 1.00 0.00 H new ATOM 444 N THR A 29 9.165 11.433 -12.232 1.00 0.00 N ATOM 445 CA THR A 29 9.745 12.765 -12.275 1.00 0.00 C ATOM 446 C THR A 29 11.262 12.680 -12.453 1.00 0.00 C ATOM 447 O THR A 29 11.883 13.609 -12.968 1.00 0.00 O ATOM 448 CB THR A 29 9.323 13.506 -11.005 1.00 0.00 C ATOM 449 OG1 THR A 29 7.959 13.847 -11.239 1.00 0.00 O ATOM 450 CG2 THR A 29 10.024 14.858 -10.856 1.00 0.00 C ATOM 0 H THR A 29 8.881 11.122 -11.303 1.00 0.00 H new ATOM 0 HA THR A 29 9.379 13.328 -13.134 1.00 0.00 H new ATOM 0 HB THR A 29 9.539 12.887 -10.135 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.605 14.330 -10.463 1.00 0.00 H new ATOM 0 HG21 THR A 29 9.689 15.342 -9.939 1.00 0.00 H new ATOM 0 HG22 THR A 29 11.102 14.706 -10.813 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.780 15.490 -11.710 1.00 0.00 H new ATOM 458 N ASP A 30 11.815 11.558 -12.017 1.00 0.00 N ATOM 459 CA ASP A 30 13.248 11.339 -12.122 1.00 0.00 C ATOM 460 C ASP A 30 13.606 11.021 -13.575 1.00 0.00 C ATOM 461 O ASP A 30 14.755 11.182 -13.985 1.00 0.00 O ATOM 462 CB ASP A 30 13.690 10.158 -11.257 1.00 0.00 C ATOM 463 CG ASP A 30 14.977 10.384 -10.462 1.00 0.00 C ATOM 464 OD1 ASP A 30 15.504 11.505 -10.405 1.00 0.00 O ATOM 465 OD2 ASP A 30 15.447 9.336 -9.876 1.00 0.00 O ATOM 0 H ASP A 30 11.297 10.790 -11.590 1.00 0.00 H new ATOM 0 HA ASP A 30 13.753 12.243 -11.782 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.888 9.918 -10.560 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.826 9.288 -11.899 1.00 0.00 H new ATOM 471 N SER A 31 12.601 10.576 -14.315 1.00 0.00 N ATOM 472 CA SER A 31 12.796 10.234 -15.714 1.00 0.00 C ATOM 473 C SER A 31 12.931 11.508 -16.550 1.00 0.00 C ATOM 474 O SER A 31 13.495 11.480 -17.643 1.00 0.00 O ATOM 475 CB SER A 31 11.642 9.375 -16.236 1.00 0.00 C ATOM 476 OG SER A 31 12.008 8.642 -17.402 1.00 0.00 O ATOM 0 H SER A 31 11.649 10.444 -13.972 1.00 0.00 H new ATOM 0 HA SER A 31 13.714 9.652 -15.800 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.324 8.682 -15.457 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.788 10.014 -16.462 1.00 0.00 H new ATOM 0 HG SER A 31 11.246 8.105 -17.704 1.00 0.00 H new ATOM 482 N PHE A 32 12.404 12.594 -16.005 1.00 0.00 N ATOM 483 CA PHE A 32 12.458 13.876 -16.687 1.00 0.00 C ATOM 484 C PHE A 32 13.863 14.476 -16.614 1.00 0.00 C ATOM 485 O PHE A 32 14.194 15.385 -17.374 1.00 0.00 O ATOM 486 CB PHE A 32 11.480 14.807 -15.968 1.00 0.00 C ATOM 487 CG PHE A 32 10.110 14.910 -16.642 1.00 0.00 C ATOM 488 CD1 PHE A 32 9.223 13.884 -16.540 1.00 0.00 C ATOM 489 CD2 PHE A 32 9.780 16.028 -17.343 1.00 0.00 C ATOM 490 CE1 PHE A 32 7.952 13.980 -17.165 1.00 0.00 C ATOM 491 CE2 PHE A 32 8.508 16.124 -17.968 1.00 0.00 C ATOM 492 CZ PHE A 32 7.621 15.098 -17.866 1.00 0.00 C ATOM 0 H PHE A 32 11.937 12.613 -15.098 1.00 0.00 H new ATOM 0 HA PHE A 32 12.200 13.750 -17.738 1.00 0.00 H new ATOM 0 HB2 PHE A 32 11.345 14.456 -14.945 1.00 0.00 H new ATOM 0 HB3 PHE A 32 11.920 15.803 -15.907 1.00 0.00 H new ATOM 0 HD1 PHE A 32 9.486 12.996 -15.984 1.00 0.00 H new ATOM 0 HD2 PHE A 32 10.485 16.842 -17.424 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.248 13.165 -17.084 1.00 0.00 H new ATOM 0 HE2 PHE A 32 8.245 17.012 -18.524 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.654 15.171 -18.341 1.00 0.00 H new ATOM 502 N VAL A 33 14.652 13.944 -15.692 1.00 0.00 N ATOM 503 CA VAL A 33 16.014 14.417 -15.509 1.00 0.00 C ATOM 504 C VAL A 33 16.844 14.055 -16.743 1.00 0.00 C ATOM 505 O VAL A 33 17.885 14.661 -16.994 1.00 0.00 O ATOM 506 CB VAL A 33 16.595 13.851 -14.211 1.00 0.00 C ATOM 507 CG1 VAL A 33 18.075 14.211 -14.071 1.00 0.00 C ATOM 508 CG2 VAL A 33 15.796 14.333 -12.998 1.00 0.00 C ATOM 0 H VAL A 33 14.374 13.190 -15.064 1.00 0.00 H new ATOM 0 HA VAL A 33 16.032 15.502 -15.411 1.00 0.00 H new ATOM 0 HB VAL A 33 16.517 12.765 -14.254 1.00 0.00 H new ATOM 0 HG11 VAL A 33 18.464 13.797 -13.141 1.00 0.00 H new ATOM 0 HG12 VAL A 33 18.631 13.798 -14.912 1.00 0.00 H new ATOM 0 HG13 VAL A 33 18.186 15.295 -14.060 1.00 0.00 H new ATOM 0 HG21 VAL A 33 16.229 13.917 -12.088 1.00 0.00 H new ATOM 0 HG22 VAL A 33 15.828 15.421 -12.950 1.00 0.00 H new ATOM 0 HG23 VAL A 33 14.761 14.004 -13.090 1.00 0.00 H new ATOM 518 N GLY A 34 16.353 13.070 -17.479 1.00 0.00 N ATOM 519 CA GLY A 34 17.037 12.621 -18.680 1.00 0.00 C ATOM 520 C GLY A 34 16.948 13.673 -19.787 1.00 0.00 C ATOM 521 O GLY A 34 17.715 13.633 -20.749 1.00 0.00 O ATOM 0 H GLY A 34 15.490 12.570 -17.267 1.00 0.00 H new ATOM 0 HA2 GLY A 34 18.083 12.415 -18.452 1.00 0.00 H new ATOM 0 HA3 GLY A 34 16.596 11.686 -19.026 1.00 0.00 H new ATOM 525 N LEU A 35 16.007 14.590 -19.615 1.00 0.00 N ATOM 526 CA LEU A 35 15.809 15.651 -20.588 1.00 0.00 C ATOM 527 C LEU A 35 16.985 16.627 -20.518 1.00 0.00 C ATOM 528 O LEU A 35 17.246 17.359 -21.471 1.00 0.00 O ATOM 529 CB LEU A 35 14.446 16.315 -20.385 1.00 0.00 C ATOM 530 CG LEU A 35 13.702 16.722 -21.659 1.00 0.00 C ATOM 531 CD1 LEU A 35 12.298 17.235 -21.334 1.00 0.00 C ATOM 532 CD2 LEU A 35 14.511 17.739 -22.466 1.00 0.00 C ATOM 0 H LEU A 35 15.373 14.620 -18.816 1.00 0.00 H new ATOM 0 HA LEU A 35 15.792 15.243 -21.599 1.00 0.00 H new ATOM 0 HB2 LEU A 35 13.812 15.632 -19.820 1.00 0.00 H new ATOM 0 HB3 LEU A 35 14.585 17.204 -19.769 1.00 0.00 H new ATOM 0 HG LEU A 35 13.585 15.836 -22.283 1.00 0.00 H new ATOM 0 HD11 LEU A 35 11.791 17.517 -22.257 1.00 0.00 H new ATOM 0 HD12 LEU A 35 11.731 16.450 -20.834 1.00 0.00 H new ATOM 0 HD13 LEU A 35 12.370 18.104 -20.679 1.00 0.00 H new ATOM 0 HD21 LEU A 35 13.959 18.011 -23.366 1.00 0.00 H new ATOM 0 HD22 LEU A 35 14.682 18.630 -21.862 1.00 0.00 H new ATOM 0 HD23 LEU A 35 15.469 17.302 -22.746 1.00 0.00 H new ATOM 544 N MET A 36 17.664 16.605 -19.381 1.00 0.00 N ATOM 545 CA MET A 36 18.807 17.479 -19.174 1.00 0.00 C ATOM 546 C MET A 36 19.997 17.036 -20.028 1.00 0.00 C ATOM 547 O MET A 36 19.964 17.150 -21.252 1.00 0.00 O ATOM 548 CB MET A 36 19.203 17.461 -17.697 1.00 0.00 C ATOM 549 CG MET A 36 19.467 18.878 -17.183 1.00 0.00 C ATOM 550 SD MET A 36 19.084 18.977 -15.442 1.00 0.00 S ATOM 551 CE MET A 36 17.305 19.094 -15.522 1.00 0.00 C ATOM 0 H MET A 36 17.445 15.996 -18.593 1.00 0.00 H new ATOM 0 HA MET A 36 18.527 18.490 -19.471 1.00 0.00 H new ATOM 0 HB2 MET A 36 18.409 16.999 -17.110 1.00 0.00 H new ATOM 0 HB3 MET A 36 20.095 16.850 -17.563 1.00 0.00 H new ATOM 0 HG2 MET A 36 20.510 19.146 -17.350 1.00 0.00 H new ATOM 0 HG3 MET A 36 18.861 19.594 -17.738 1.00 0.00 H new ATOM 0 HE1 MET A 36 16.983 20.044 -15.095 1.00 0.00 H new ATOM 0 HE2 MET A 36 16.983 19.036 -16.562 1.00 0.00 H new ATOM 0 HE3 MET A 36 16.861 18.274 -14.958 1.00 0.00 H new