USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 220 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 5 TYR OH : rot 180:sc= -0.351 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0329 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.903 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 1.671 9.376 5.067 1.00 0.00 N ATOM 30 CA LEU A 3 2.442 8.188 5.422 1.00 0.00 C ATOM 31 C LEU A 3 1.830 6.927 4.820 1.00 0.00 C ATOM 32 O LEU A 3 0.620 6.712 4.900 1.00 0.00 O ATOM 33 CB LEU A 3 2.531 8.045 6.943 1.00 0.00 C ATOM 34 CG LEU A 3 3.211 9.208 7.668 1.00 0.00 C ATOM 35 CD1 LEU A 3 3.183 8.988 9.173 1.00 0.00 C ATOM 36 CD2 LEU A 3 4.643 9.378 7.182 1.00 0.00 C ATOM 0 HA LEU A 3 3.445 8.310 5.012 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.523 7.930 7.341 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.072 7.127 7.175 1.00 0.00 H new ATOM 0 HG LEU A 3 2.660 10.121 7.442 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.671 9.825 9.672 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.149 8.917 9.511 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.709 8.064 9.416 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.110 10.210 7.709 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.204 8.464 7.377 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.642 9.582 6.111 1.00 0.00 H new ATOM 48 N CYS A 4 2.681 6.105 4.224 1.00 0.00 N ATOM 49 CA CYS A 4 2.254 4.856 3.607 1.00 0.00 C ATOM 50 C CYS A 4 1.866 3.838 4.675 1.00 0.00 C ATOM 51 O CYS A 4 2.240 3.975 5.840 1.00 0.00 O ATOM 52 CB CYS A 4 3.376 4.292 2.740 1.00 0.00 C ATOM 53 SG CYS A 4 4.121 5.504 1.599 1.00 0.00 S ATOM 0 H CYS A 4 3.683 6.283 4.154 1.00 0.00 H new ATOM 0 HA CYS A 4 1.384 5.058 2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.156 3.894 3.389 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.986 3.456 2.160 1.00 0.00 H new ATOM 58 N TYR A 5 1.115 2.818 4.282 1.00 0.00 N ATOM 59 CA TYR A 5 0.686 1.796 5.225 1.00 0.00 C ATOM 60 C TYR A 5 0.575 0.419 4.587 1.00 0.00 C ATOM 61 O TYR A 5 0.226 0.272 3.413 1.00 0.00 O ATOM 62 CB TYR A 5 -0.638 2.192 5.900 1.00 0.00 C ATOM 63 CG TYR A 5 -1.689 2.792 4.980 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.025 2.197 3.768 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.357 3.955 5.341 1.00 0.00 C ATOM 66 CE1 TYR A 5 -2.990 2.745 2.945 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.326 4.508 4.525 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.638 3.899 3.328 1.00 0.00 C ATOM 69 OH TYR A 5 -4.605 4.445 2.514 1.00 0.00 O ATOM 0 H TYR A 5 0.793 2.677 3.325 1.00 0.00 H new ATOM 0 HA TYR A 5 1.462 1.729 5.988 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.061 1.308 6.378 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.421 2.909 6.692 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.522 1.290 3.465 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.115 4.436 6.277 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.235 2.271 2.006 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.836 5.412 4.823 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.964 5.256 2.931 1.00 0.00 H new ATOM 79 N CYS A 6 0.879 -0.586 5.392 1.00 0.00 N ATOM 80 CA CYS A 6 0.817 -1.970 4.968 1.00 0.00 C ATOM 81 C CYS A 6 -0.626 -2.452 5.040 1.00 0.00 C ATOM 82 O CYS A 6 -1.270 -2.325 6.084 1.00 0.00 O ATOM 83 CB CYS A 6 1.699 -2.823 5.875 1.00 0.00 C ATOM 84 SG CYS A 6 1.633 -4.606 5.533 1.00 0.00 S ATOM 0 H CYS A 6 1.176 -0.462 6.360 1.00 0.00 H new ATOM 0 HA CYS A 6 1.175 -2.058 3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.731 -2.486 5.778 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.404 -2.654 6.911 1.00 0.00 H new ATOM 89 N ARG A 7 -1.146 -2.988 3.945 1.00 0.00 N ATOM 90 CA ARG A 7 -2.525 -3.463 3.919 1.00 0.00 C ATOM 91 C ARG A 7 -2.611 -4.873 3.344 1.00 0.00 C ATOM 92 O ARG A 7 -2.108 -5.144 2.253 1.00 0.00 O ATOM 93 CB ARG A 7 -3.419 -2.530 3.086 1.00 0.00 C ATOM 94 CG ARG A 7 -3.367 -1.060 3.491 1.00 0.00 C ATOM 95 CD ARG A 7 -3.611 -0.864 4.981 1.00 0.00 C ATOM 96 NE ARG A 7 -4.902 -1.395 5.422 1.00 0.00 N ATOM 97 CZ ARG A 7 -5.262 -1.486 6.705 1.00 0.00 C ATOM 98 NH1 ARG A 7 -4.412 -1.125 7.662 1.00 0.00 N ATOM 99 NH2 ARG A 7 -6.463 -1.954 7.031 1.00 0.00 N ATOM 0 H ARG A 7 -0.639 -3.105 3.068 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.877 -3.472 4.951 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.130 -2.614 2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.450 -2.876 3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.394 -0.646 3.227 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.114 -0.503 2.926 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.813 -1.351 5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.562 0.199 5.215 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.562 -1.712 4.712 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.485 -0.778 7.416 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.687 -1.195 8.642 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.113 -2.245 6.300 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.735 -2.022 8.012 1.00 0.00 H new ATOM 113 N LYS A 8 -3.272 -5.759 4.073 1.00 0.00 N ATOM 114 CA LYS A 8 -3.454 -7.133 3.629 1.00 0.00 C ATOM 115 C LYS A 8 -4.641 -7.209 2.679 1.00 0.00 C ATOM 116 O LYS A 8 -5.769 -7.485 3.092 1.00 0.00 O ATOM 117 CB LYS A 8 -3.670 -8.060 4.821 1.00 0.00 C ATOM 118 CG LYS A 8 -3.851 -9.522 4.442 1.00 0.00 C ATOM 119 CD LYS A 8 -4.282 -10.362 5.634 1.00 0.00 C ATOM 120 CE LYS A 8 -5.645 -9.933 6.153 1.00 0.00 C ATOM 121 NZ LYS A 8 -6.076 -10.748 7.322 1.00 0.00 N ATOM 0 H LYS A 8 -3.693 -5.550 4.978 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.554 -7.457 3.106 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.818 -7.973 5.495 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.549 -7.727 5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.596 -9.603 3.651 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.916 -9.912 4.041 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.315 -11.413 5.347 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.543 -10.272 6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.611 -8.881 6.437 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.382 -10.024 5.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.010 -10.424 7.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.134 -11.749 7.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.386 -10.641 8.093 1.00 0.00 H new ATOM 135 N GLY A 9 -4.380 -6.936 1.418 1.00 0.00 N ATOM 136 CA GLY A 9 -5.430 -6.958 0.423 1.00 0.00 C ATOM 137 C GLY A 9 -5.017 -6.278 -0.864 1.00 0.00 C ATOM 138 O GLY A 9 -4.161 -6.775 -1.593 1.00 0.00 O ATOM 0 H GLY A 9 -3.455 -6.698 1.060 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.706 -7.991 0.213 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.317 -6.466 0.823 1.00 0.00 H new ATOM 142 N HIS A 10 -5.630 -5.136 -1.147 1.00 0.00 N ATOM 143 CA HIS A 10 -5.329 -4.379 -2.355 1.00 0.00 C ATOM 144 C HIS A 10 -5.366 -2.883 -2.072 1.00 0.00 C ATOM 145 O HIS A 10 -6.064 -2.131 -2.752 1.00 0.00 O ATOM 146 CB HIS A 10 -6.309 -4.725 -3.484 1.00 0.00 C ATOM 147 CG HIS A 10 -6.068 -6.068 -4.103 1.00 0.00 C ATOM 148 ND1 HIS A 10 -4.885 -6.408 -4.727 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.864 -7.160 -4.188 1.00 0.00 C ATOM 150 CE1 HIS A 10 -4.964 -7.650 -5.169 1.00 0.00 C ATOM 151 NE2 HIS A 10 -6.154 -8.128 -4.854 1.00 0.00 N ATOM 0 H HIS A 10 -6.342 -4.712 -0.553 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.325 -4.653 -2.678 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.326 -4.693 -3.093 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.241 -3.961 -4.258 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.869 -7.252 -3.804 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.188 -8.184 -5.698 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.491 -9.066 -5.071 1.00 0.00 H new ATOM 159 N CYS A 11 -4.604 -2.475 -1.063 1.00 0.00 N ATOM 160 CA CYS A 11 -4.513 -1.072 -0.657 1.00 0.00 C ATOM 161 C CYS A 11 -5.856 -0.534 -0.156 1.00 0.00 C ATOM 162 O CYS A 11 -6.777 -1.299 0.151 1.00 0.00 O ATOM 163 CB CYS A 11 -4.017 -0.211 -1.827 1.00 0.00 C ATOM 164 SG CYS A 11 -2.454 -0.777 -2.572 1.00 0.00 S ATOM 0 H CYS A 11 -4.031 -3.105 -0.502 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.801 -1.018 0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.786 -0.191 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.889 0.814 -1.479 1.00 0.00 H new ATOM 169 N LYS A 12 -5.946 0.791 -0.087 1.00 0.00 N ATOM 170 CA LYS A 12 -7.142 1.499 0.355 1.00 0.00 C ATOM 171 C LYS A 12 -7.122 2.900 -0.238 1.00 0.00 C ATOM 172 O LYS A 12 -6.046 3.464 -0.435 1.00 0.00 O ATOM 173 CB LYS A 12 -7.223 1.575 1.888 1.00 0.00 C ATOM 174 CG LYS A 12 -7.701 0.289 2.549 1.00 0.00 C ATOM 175 CD LYS A 12 -9.112 -0.074 2.102 1.00 0.00 C ATOM 176 CE LYS A 12 -9.546 -1.422 2.656 1.00 0.00 C ATOM 177 NZ LYS A 12 -10.881 -1.833 2.141 1.00 0.00 N ATOM 0 H LYS A 12 -5.178 1.412 -0.341 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.021 0.953 0.012 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.239 1.829 2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.896 2.386 2.166 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.019 -0.524 2.302 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.679 0.405 3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.808 0.697 2.432 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.155 -0.097 1.013 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.807 -2.178 2.391 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.576 -1.374 3.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.139 -2.757 2.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.592 -1.125 2.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.846 -1.904 1.104 1.00 0.00 H new ATOM 191 N ARG A 13 -8.305 3.434 -0.562 1.00 0.00 N ATOM 192 CA ARG A 13 -8.445 4.767 -1.175 1.00 0.00 C ATOM 193 C ARG A 13 -8.018 4.752 -2.648 1.00 0.00 C ATOM 194 O ARG A 13 -8.436 5.600 -3.434 1.00 0.00 O ATOM 195 CB ARG A 13 -7.643 5.838 -0.418 1.00 0.00 C ATOM 196 CG ARG A 13 -8.151 6.134 0.987 1.00 0.00 C ATOM 197 CD ARG A 13 -9.565 6.700 0.970 1.00 0.00 C ATOM 198 NE ARG A 13 -9.902 7.382 2.222 1.00 0.00 N ATOM 199 CZ ARG A 13 -9.385 8.558 2.596 1.00 0.00 C ATOM 200 NH1 ARG A 13 -8.562 9.213 1.787 1.00 0.00 N ATOM 201 NH2 ARG A 13 -9.707 9.090 3.770 1.00 0.00 N ATOM 0 H ARG A 13 -9.194 2.958 -0.408 1.00 0.00 H new ATOM 0 HA ARG A 13 -9.502 5.024 -1.113 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.603 5.517 -0.354 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.657 6.761 -0.997 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.133 5.220 1.580 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.481 6.843 1.474 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.665 7.398 0.139 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.276 5.892 0.795 1.00 0.00 H new ATOM 0 HE ARG A 13 -10.572 6.933 2.847 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -8.322 8.820 0.877 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.170 10.109 2.075 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.352 8.602 4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.310 9.987 4.050 1.00 0.00 H new ATOM 215 N GLY A 14 -7.175 3.799 -3.005 1.00 0.00 N ATOM 216 CA GLY A 14 -6.694 3.687 -4.364 1.00 0.00 C ATOM 217 C GLY A 14 -5.581 2.670 -4.468 1.00 0.00 C ATOM 218 O GLY A 14 -4.833 2.478 -3.509 1.00 0.00 O ATOM 0 H GLY A 14 -6.810 3.091 -2.368 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.515 3.400 -5.021 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.336 4.658 -4.707 1.00 0.00 H new ATOM 222 N GLY A 15 -5.474 2.018 -5.620 1.00 0.00 N ATOM 223 CA GLY A 15 -4.440 1.014 -5.829 1.00 0.00 C ATOM 224 C GLY A 15 -3.060 1.620 -6.019 1.00 0.00 C ATOM 225 O GLY A 15 -2.375 1.330 -6.997 1.00 0.00 O ATOM 0 H GLY A 15 -6.089 2.166 -6.420 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.420 0.337 -4.975 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.693 0.416 -6.704 1.00 0.00 H new ATOM 229 N ARG A 16 -2.651 2.456 -5.077 1.00 0.00 N ATOM 230 CA ARG A 16 -1.349 3.104 -5.128 1.00 0.00 C ATOM 231 C ARG A 16 -0.307 2.234 -4.441 1.00 0.00 C ATOM 232 O ARG A 16 0.241 2.599 -3.395 1.00 0.00 O ATOM 233 CB ARG A 16 -1.411 4.485 -4.474 1.00 0.00 C ATOM 234 CG ARG A 16 -2.376 5.438 -5.160 1.00 0.00 C ATOM 235 CD ARG A 16 -2.377 6.809 -4.500 1.00 0.00 C ATOM 236 NE ARG A 16 -3.294 7.743 -5.164 1.00 0.00 N ATOM 237 CZ ARG A 16 -4.628 7.670 -5.098 1.00 0.00 C ATOM 238 NH1 ARG A 16 -5.212 6.756 -4.328 1.00 0.00 N ATOM 239 NH2 ARG A 16 -5.375 8.527 -5.787 1.00 0.00 N ATOM 0 H ARG A 16 -3.209 2.704 -4.260 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.063 3.234 -6.172 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.705 4.371 -3.431 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.414 4.925 -4.478 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.102 5.540 -6.210 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.382 5.020 -5.132 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.661 6.706 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.367 7.220 -4.517 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.886 8.499 -5.713 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.642 6.107 -3.785 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.230 6.704 -4.281 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.931 9.240 -6.366 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.392 8.472 -5.737 1.00 0.00 H new ATOM 253 N VAL A 17 -0.058 1.072 -5.031 1.00 0.00 N ATOM 254 CA VAL A 17 0.903 0.122 -4.494 1.00 0.00 C ATOM 255 C VAL A 17 2.309 0.711 -4.460 1.00 0.00 C ATOM 256 O VAL A 17 2.784 1.295 -5.435 1.00 0.00 O ATOM 257 CB VAL A 17 0.915 -1.197 -5.304 1.00 0.00 C ATOM 258 CG1 VAL A 17 -0.387 -1.958 -5.109 1.00 0.00 C ATOM 259 CG2 VAL A 17 1.152 -0.928 -6.785 1.00 0.00 C ATOM 0 H VAL A 17 -0.514 0.764 -5.890 1.00 0.00 H new ATOM 0 HA VAL A 17 0.588 -0.098 -3.474 1.00 0.00 H new ATOM 0 HB VAL A 17 1.737 -1.810 -4.932 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.358 -2.882 -5.687 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.516 -2.194 -4.053 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.222 -1.344 -5.448 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.156 -1.872 -7.330 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.357 -0.289 -7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.113 -0.430 -6.915 1.00 0.00 H new ATOM 269 N ARG A 18 2.966 0.552 -3.327 1.00 0.00 N ATOM 270 CA ARG A 18 4.316 1.050 -3.145 1.00 0.00 C ATOM 271 C ARG A 18 5.301 -0.105 -3.255 1.00 0.00 C ATOM 272 O ARG A 18 6.408 0.048 -3.769 1.00 0.00 O ATOM 273 CB ARG A 18 4.452 1.739 -1.785 1.00 0.00 C ATOM 274 CG ARG A 18 5.777 2.458 -1.592 1.00 0.00 C ATOM 275 CD ARG A 18 5.952 3.583 -2.601 1.00 0.00 C ATOM 276 NE ARG A 18 7.238 4.274 -2.447 1.00 0.00 N ATOM 277 CZ ARG A 18 7.554 5.067 -1.416 1.00 0.00 C ATOM 278 NH1 ARG A 18 6.660 5.339 -0.471 1.00 0.00 N ATOM 279 NH2 ARG A 18 8.768 5.606 -1.345 1.00 0.00 N ATOM 0 H ARG A 18 2.581 0.077 -2.511 1.00 0.00 H new ATOM 0 HA ARG A 18 4.535 1.783 -3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.640 2.456 -1.669 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.335 0.994 -0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.829 2.863 -0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.597 1.746 -1.693 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.878 3.178 -3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.140 4.301 -2.486 1.00 0.00 H new ATOM 0 HE ARG A 18 7.939 4.141 -3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.722 4.942 -0.527 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.912 5.945 0.310 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.454 5.415 -2.075 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.012 6.211 -0.561 1.00 0.00 H new ATOM 293 N GLY A 19 4.877 -1.262 -2.767 1.00 0.00 N ATOM 294 CA GLY A 19 5.706 -2.447 -2.810 1.00 0.00 C ATOM 295 C GLY A 19 5.065 -3.597 -2.067 1.00 0.00 C ATOM 296 O GLY A 19 3.889 -3.528 -1.704 1.00 0.00 O ATOM 0 H GLY A 19 3.962 -1.400 -2.337 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.880 -2.734 -3.847 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.680 -2.227 -2.373 1.00 0.00 H new ATOM 300 N THR A 20 5.826 -4.649 -1.827 1.00 0.00 N ATOM 301 CA THR A 20 5.318 -5.804 -1.113 1.00 0.00 C ATOM 302 C THR A 20 5.559 -5.666 0.387 1.00 0.00 C ATOM 303 O THR A 20 6.618 -5.215 0.819 1.00 0.00 O ATOM 304 CB THR A 20 5.966 -7.101 -1.626 1.00 0.00 C ATOM 305 OG1 THR A 20 7.357 -6.877 -1.897 1.00 0.00 O ATOM 306 CG2 THR A 20 5.269 -7.593 -2.886 1.00 0.00 C ATOM 0 H THR A 20 6.801 -4.727 -2.117 1.00 0.00 H new ATOM 0 HA THR A 20 4.244 -5.855 -1.295 1.00 0.00 H new ATOM 0 HB THR A 20 5.864 -7.864 -0.855 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.765 -7.707 -2.222 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.745 -8.511 -3.230 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.219 -7.788 -2.668 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.343 -6.833 -3.663 1.00 0.00 H new ATOM 314 N CYS A 21 4.576 -6.063 1.177 1.00 0.00 N ATOM 315 CA CYS A 21 4.685 -5.996 2.625 1.00 0.00 C ATOM 316 C CYS A 21 4.867 -7.407 3.182 1.00 0.00 C ATOM 317 O CYS A 21 4.198 -7.820 4.125 1.00 0.00 O ATOM 318 CB CYS A 21 3.446 -5.330 3.224 1.00 0.00 C ATOM 319 SG CYS A 21 3.542 -5.051 5.021 1.00 0.00 S ATOM 0 H CYS A 21 3.689 -6.437 0.838 1.00 0.00 H new ATOM 0 HA CYS A 21 5.551 -5.392 2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.286 -4.373 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.575 -5.950 3.010 1.00 0.00 H new ATOM 324 N GLY A 22 5.766 -8.156 2.564 1.00 0.00 N ATOM 325 CA GLY A 22 6.003 -9.519 2.987 1.00 0.00 C ATOM 326 C GLY A 22 5.133 -10.497 2.226 1.00 0.00 C ATOM 327 O GLY A 22 4.979 -10.377 1.009 1.00 0.00 O ATOM 0 H GLY A 22 6.336 -7.845 1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.053 -9.770 2.835 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.805 -9.609 4.055 1.00 0.00 H new ATOM 331 N ILE A 23 4.563 -11.462 2.929 1.00 0.00 N ATOM 332 CA ILE A 23 3.709 -12.458 2.295 1.00 0.00 C ATOM 333 C ILE A 23 2.228 -12.133 2.481 1.00 0.00 C ATOM 334 O ILE A 23 1.754 -11.953 3.599 1.00 0.00 O ATOM 335 CB ILE A 23 3.994 -13.901 2.798 1.00 0.00 C ATOM 336 CG1 ILE A 23 3.775 -14.046 4.318 1.00 0.00 C ATOM 337 CG2 ILE A 23 5.407 -14.323 2.417 1.00 0.00 C ATOM 338 CD1 ILE A 23 4.870 -13.449 5.182 1.00 0.00 C ATOM 0 H ILE A 23 4.674 -11.578 3.936 1.00 0.00 H new ATOM 0 HA ILE A 23 3.950 -12.419 1.233 1.00 0.00 H new ATOM 0 HB ILE A 23 3.279 -14.563 2.309 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.828 -13.574 4.580 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.681 -15.105 4.557 1.00 0.00 H new ATOM 0 HG21 ILE A 23 5.593 -15.335 2.775 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.515 -14.296 1.333 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.125 -13.640 2.870 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.627 -13.600 6.234 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.819 -13.936 4.955 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.952 -12.381 4.979 1.00 0.00 H new ATOM 350 N ARG A 24 1.510 -12.073 1.359 1.00 0.00 N ATOM 351 CA ARG A 24 0.069 -11.786 1.335 1.00 0.00 C ATOM 352 C ARG A 24 -0.269 -10.414 1.920 1.00 0.00 C ATOM 353 O ARG A 24 -1.388 -10.188 2.384 1.00 0.00 O ATOM 354 CB ARG A 24 -0.715 -12.877 2.073 1.00 0.00 C ATOM 355 CG ARG A 24 -0.512 -14.269 1.495 1.00 0.00 C ATOM 356 CD ARG A 24 -1.419 -15.289 2.163 1.00 0.00 C ATOM 357 NE ARG A 24 -2.834 -15.030 1.887 1.00 0.00 N ATOM 358 CZ ARG A 24 -3.834 -15.801 2.319 1.00 0.00 C ATOM 359 NH1 ARG A 24 -3.577 -16.873 3.062 1.00 0.00 N ATOM 360 NH2 ARG A 24 -5.090 -15.496 2.007 1.00 0.00 N ATOM 0 H ARG A 24 1.911 -12.223 0.433 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.227 -11.774 0.286 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.417 -12.881 3.121 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.777 -12.632 2.045 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.710 -14.251 0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.528 -14.568 1.622 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.159 -16.288 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.251 -15.273 3.240 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.070 -14.209 1.330 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.614 -17.108 3.303 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.343 -17.461 3.391 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.289 -14.673 1.438 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.855 -16.085 2.337 1.00 0.00 H new ATOM 374 N PHE A 25 0.687 -9.499 1.869 1.00 0.00 N ATOM 375 CA PHE A 25 0.490 -8.144 2.368 1.00 0.00 C ATOM 376 C PHE A 25 1.051 -7.153 1.360 1.00 0.00 C ATOM 377 O PHE A 25 2.135 -7.364 0.810 1.00 0.00 O ATOM 378 CB PHE A 25 1.174 -7.935 3.725 1.00 0.00 C ATOM 379 CG PHE A 25 0.413 -8.459 4.914 1.00 0.00 C ATOM 380 CD1 PHE A 25 0.210 -9.817 5.093 1.00 0.00 C ATOM 381 CD2 PHE A 25 -0.093 -7.583 5.860 1.00 0.00 C ATOM 382 CE1 PHE A 25 -0.482 -10.291 6.189 1.00 0.00 C ATOM 383 CE2 PHE A 25 -0.787 -8.050 6.959 1.00 0.00 C ATOM 384 CZ PHE A 25 -0.982 -9.407 7.124 1.00 0.00 C ATOM 0 H PHE A 25 1.616 -9.671 1.484 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.580 -7.984 2.504 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.152 -8.416 3.699 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.347 -6.868 3.866 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.598 -10.514 4.365 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.057 -6.521 5.737 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.632 -11.353 6.315 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -1.177 -7.355 7.688 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.524 -9.776 7.982 1.00 0.00 H new ATOM 394 N LEU A 26 0.317 -6.083 1.102 1.00 0.00 N ATOM 395 CA LEU A 26 0.758 -5.078 0.145 1.00 0.00 C ATOM 396 C LEU A 26 1.034 -3.749 0.831 1.00 0.00 C ATOM 397 O LEU A 26 0.242 -3.276 1.646 1.00 0.00 O ATOM 398 CB LEU A 26 -0.285 -4.877 -0.963 1.00 0.00 C ATOM 399 CG LEU A 26 -0.321 -5.953 -2.058 1.00 0.00 C ATOM 400 CD1 LEU A 26 -0.870 -7.270 -1.527 1.00 0.00 C ATOM 401 CD2 LEU A 26 -1.147 -5.474 -3.241 1.00 0.00 C ATOM 0 H LEU A 26 -0.584 -5.887 1.539 1.00 0.00 H new ATOM 0 HA LEU A 26 1.683 -5.442 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.271 -4.824 -0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.102 -3.912 -1.436 1.00 0.00 H new ATOM 0 HG LEU A 26 0.703 -6.128 -2.388 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.881 -8.009 -2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.238 -7.626 -0.714 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.885 -7.119 -1.158 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.164 -6.247 -4.010 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.165 -5.266 -2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.705 -4.565 -3.650 1.00 0.00 H new ATOM 413 N TYR A 27 2.149 -3.141 0.476 1.00 0.00 N ATOM 414 CA TYR A 27 2.527 -1.850 1.021 1.00 0.00 C ATOM 415 C TYR A 27 2.030 -0.774 0.065 1.00 0.00 C ATOM 416 O TYR A 27 2.374 -0.796 -1.115 1.00 0.00 O ATOM 417 CB TYR A 27 4.049 -1.781 1.181 1.00 0.00 C ATOM 418 CG TYR A 27 4.546 -0.569 1.935 1.00 0.00 C ATOM 419 CD1 TYR A 27 3.981 -0.197 3.148 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.591 0.196 1.435 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.444 0.905 3.840 1.00 0.00 C ATOM 422 CE2 TYR A 27 6.061 1.298 2.121 1.00 0.00 C ATOM 423 CZ TYR A 27 5.484 1.649 3.322 1.00 0.00 C ATOM 424 OH TYR A 27 5.947 2.749 4.006 1.00 0.00 O ATOM 0 H TYR A 27 2.815 -3.524 -0.194 1.00 0.00 H new ATOM 0 HA TYR A 27 2.082 -1.699 2.005 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.388 -2.679 1.698 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.506 -1.790 0.192 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.167 -0.778 3.556 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.044 -0.076 0.493 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.994 1.183 4.782 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.876 1.881 1.719 1.00 0.00 H new ATOM 0 HH TYR A 27 6.682 3.160 3.505 1.00 0.00 H new ATOM 434 N CYS A 28 1.196 0.136 0.548 1.00 0.00 N ATOM 435 CA CYS A 28 0.641 1.170 -0.318 1.00 0.00 C ATOM 436 C CYS A 28 0.758 2.552 0.309 1.00 0.00 C ATOM 437 O CYS A 28 0.849 2.685 1.531 1.00 0.00 O ATOM 438 CB CYS A 28 -0.828 0.870 -0.613 1.00 0.00 C ATOM 439 SG CYS A 28 -1.175 -0.877 -1.001 1.00 0.00 S ATOM 0 H CYS A 28 0.891 0.181 1.520 1.00 0.00 H new ATOM 0 HA CYS A 28 1.215 1.167 -1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.427 1.164 0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.151 1.487 -1.451 1.00 0.00 H new ATOM 444 N CYS A 29 0.750 3.577 -0.534 1.00 0.00 N ATOM 445 CA CYS A 29 0.846 4.953 -0.072 1.00 0.00 C ATOM 446 C CYS A 29 -0.397 5.743 -0.471 1.00 0.00 C ATOM 447 O CYS A 29 -0.799 5.739 -1.635 1.00 0.00 O ATOM 448 CB CYS A 29 2.091 5.624 -0.655 1.00 0.00 C ATOM 449 SG CYS A 29 3.652 4.784 -0.238 1.00 0.00 S ATOM 0 H CYS A 29 0.678 3.479 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 29 0.922 4.941 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.993 5.668 -1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.137 6.653 -0.297 1.00 0.00 H new ATOM 454 N PRO A 30 -1.024 6.430 0.493 1.00 0.00 N ATOM 455 CA PRO A 30 -2.218 7.228 0.246 1.00 0.00 C ATOM 456 C PRO A 30 -1.881 8.635 -0.256 1.00 0.00 C ATOM 457 O PRO A 30 -1.019 8.807 -1.121 1.00 0.00 O ATOM 458 CB PRO A 30 -2.879 7.276 1.622 1.00 0.00 C ATOM 459 CG PRO A 30 -1.750 7.195 2.597 1.00 0.00 C ATOM 460 CD PRO A 30 -0.614 6.481 1.906 1.00 0.00 C ATOM 0 HA PRO A 30 -2.854 6.806 -0.532 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -3.449 8.196 1.754 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.575 6.448 1.755 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.442 8.192 2.913 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.054 6.656 3.494 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.327 7.018 2.028 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.466 5.481 2.314 1.00 0.00 H new