USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 280 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.359) USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= -0.0603 (180deg=-0.656) USER MOD Single : A 22 GLN : amide:sc= -0.403 K(o=-0.4,f=-3.5!) USER MOD Single : A 24 THR OG1 : rot 100:sc= -1.14 USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= -0.04 (180deg=-0.415) USER MOD Single : A 27 ASN : amide:sc= -1.4 K(o=-1.4,f=-7.2!) USER MOD Single : A 32 LYS NZ :NH3+ -118:sc= 0.976 (180deg=-0.0694) USER MOD ----------------------------------------------------------------- ATOM 72 N VAL A 7 2.459 -6.700 -4.362 1.00 0.00 N ATOM 73 CA VAL A 7 1.701 -5.640 -3.637 1.00 0.00 C ATOM 74 C VAL A 7 2.333 -5.358 -2.283 1.00 0.00 C ATOM 75 O VAL A 7 2.928 -4.324 -2.079 1.00 0.00 O ATOM 76 CB VAL A 7 0.266 -6.131 -3.419 1.00 0.00 C ATOM 77 CG1 VAL A 7 -0.532 -5.040 -2.702 1.00 0.00 C ATOM 78 CG2 VAL A 7 -0.379 -6.414 -4.777 1.00 0.00 C ATOM 0 HA VAL A 7 1.715 -4.725 -4.229 1.00 0.00 H new ATOM 0 HB VAL A 7 0.273 -7.040 -2.818 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.555 -5.382 -2.543 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.068 -4.823 -1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.542 -4.137 -3.312 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.401 -6.764 -4.629 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.391 -5.501 -5.372 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.194 -7.180 -5.300 1.00 0.00 H new ATOM 88 N ARG A 8 2.193 -6.278 -1.378 1.00 0.00 N ATOM 89 CA ARG A 8 2.789 -6.059 -0.041 1.00 0.00 C ATOM 90 C ARG A 8 4.306 -6.012 -0.142 1.00 0.00 C ATOM 91 O ARG A 8 4.944 -5.167 0.450 1.00 0.00 O ATOM 92 CB ARG A 8 2.383 -7.222 0.880 1.00 0.00 C ATOM 93 CG ARG A 8 3.099 -7.069 2.231 1.00 0.00 C ATOM 94 CD ARG A 8 2.411 -7.954 3.272 1.00 0.00 C ATOM 95 NE ARG A 8 3.082 -7.765 4.590 1.00 0.00 N ATOM 96 CZ ARG A 8 3.041 -6.596 5.169 1.00 0.00 C ATOM 97 NH1 ARG A 8 1.909 -5.944 5.195 1.00 0.00 N ATOM 98 NH2 ARG A 8 4.131 -6.119 5.704 1.00 0.00 N ATOM 0 H ARG A 8 1.698 -7.161 -1.504 1.00 0.00 H new ATOM 0 HA ARG A 8 2.430 -5.112 0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.303 -7.226 1.026 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.647 -8.175 0.421 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.147 -7.351 2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.077 -6.027 2.551 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.355 -7.695 3.347 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.463 -9.000 2.970 1.00 0.00 H new ATOM 0 HE ARG A 8 3.569 -8.543 5.035 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.077 -6.350 4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.858 -5.029 5.643 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.996 -6.658 5.665 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.118 -5.207 6.161 1.00 0.00 H new ATOM 112 N LYS A 9 4.856 -6.923 -0.896 1.00 0.00 N ATOM 113 CA LYS A 9 6.326 -6.943 -1.046 1.00 0.00 C ATOM 114 C LYS A 9 6.832 -5.604 -1.551 1.00 0.00 C ATOM 115 O LYS A 9 7.899 -5.165 -1.176 1.00 0.00 O ATOM 116 CB LYS A 9 6.685 -8.044 -2.060 1.00 0.00 C ATOM 117 CG LYS A 9 6.497 -9.441 -1.395 1.00 0.00 C ATOM 118 CD LYS A 9 6.041 -10.459 -2.446 1.00 0.00 C ATOM 119 CE LYS A 9 6.155 -11.867 -1.858 1.00 0.00 C ATOM 120 NZ LYS A 9 5.739 -11.869 -0.427 1.00 0.00 N ATOM 0 H LYS A 9 4.351 -7.646 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 9 6.791 -7.139 -0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.051 -7.961 -2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.715 -7.924 -2.394 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.433 -9.767 -0.942 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.760 -9.377 -0.594 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.012 -10.258 -2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.655 -10.375 -3.343 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.530 -12.556 -2.426 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.182 -12.222 -1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.528 -12.843 -0.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.508 -11.486 0.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.890 -11.280 -0.311 1.00 0.00 H new ATOM 134 N TYR A 10 6.067 -4.973 -2.398 1.00 0.00 N ATOM 135 CA TYR A 10 6.507 -3.669 -2.916 1.00 0.00 C ATOM 136 C TYR A 10 6.645 -2.690 -1.753 1.00 0.00 C ATOM 137 O TYR A 10 7.611 -1.964 -1.650 1.00 0.00 O ATOM 138 CB TYR A 10 5.440 -3.173 -3.918 1.00 0.00 C ATOM 139 CG TYR A 10 5.500 -1.654 -4.037 1.00 0.00 C ATOM 140 CD1 TYR A 10 4.783 -0.874 -3.167 1.00 0.00 C ATOM 141 CD2 TYR A 10 6.278 -1.052 -4.995 1.00 0.00 C ATOM 142 CE1 TYR A 10 4.836 0.493 -3.244 1.00 0.00 C ATOM 143 CE2 TYR A 10 6.336 0.326 -5.081 1.00 0.00 C ATOM 144 CZ TYR A 10 5.613 1.110 -4.203 1.00 0.00 C ATOM 145 OH TYR A 10 5.665 2.487 -4.285 1.00 0.00 O ATOM 0 H TYR A 10 5.168 -5.307 -2.745 1.00 0.00 H new ATOM 0 HA TYR A 10 7.472 -3.750 -3.416 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.606 -3.629 -4.894 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.448 -3.481 -3.587 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.169 -1.343 -2.412 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.847 -1.658 -5.684 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.266 1.092 -2.549 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.949 0.792 -5.838 1.00 0.00 H new ATOM 0 HH TYR A 10 6.262 2.749 -5.017 1.00 0.00 H new ATOM 155 N ALA A 11 5.666 -2.693 -0.909 1.00 0.00 N ATOM 156 CA ALA A 11 5.696 -1.786 0.256 1.00 0.00 C ATOM 157 C ALA A 11 7.036 -1.873 0.959 1.00 0.00 C ATOM 158 O ALA A 11 7.604 -0.877 1.357 1.00 0.00 O ATOM 159 CB ALA A 11 4.600 -2.234 1.237 1.00 0.00 C ATOM 0 H ALA A 11 4.840 -3.288 -0.976 1.00 0.00 H new ATOM 0 HA ALA A 11 5.535 -0.761 -0.077 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.601 -1.579 2.108 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.628 -2.182 0.745 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.792 -3.259 1.554 1.00 0.00 H new ATOM 165 N ARG A 12 7.506 -3.068 1.097 1.00 0.00 N ATOM 166 CA ARG A 12 8.808 -3.273 1.768 1.00 0.00 C ATOM 167 C ARG A 12 9.944 -2.631 0.971 1.00 0.00 C ATOM 168 O ARG A 12 10.798 -1.969 1.528 1.00 0.00 O ATOM 169 CB ARG A 12 9.070 -4.785 1.872 1.00 0.00 C ATOM 170 CG ARG A 12 8.016 -5.428 2.804 1.00 0.00 C ATOM 171 CD ARG A 12 8.379 -5.182 4.286 1.00 0.00 C ATOM 172 NE ARG A 12 7.849 -3.854 4.709 1.00 0.00 N ATOM 173 CZ ARG A 12 7.925 -3.506 5.966 1.00 0.00 C ATOM 174 NH1 ARG A 12 7.515 -4.343 6.878 1.00 0.00 N ATOM 175 NH2 ARG A 12 8.410 -2.331 6.268 1.00 0.00 N ATOM 0 H ARG A 12 7.044 -3.918 0.773 1.00 0.00 H new ATOM 0 HA ARG A 12 8.772 -2.811 2.755 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.024 -5.242 0.883 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.073 -4.965 2.260 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.032 -5.011 2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.957 -6.499 2.611 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.959 -5.970 4.911 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.461 -5.214 4.418 1.00 0.00 H new ATOM 0 HE ARG A 12 7.431 -3.224 4.024 1.00 0.00 H new ATOM 0 HH11 ARG A 12 7.142 -5.252 6.605 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.567 -4.088 7.864 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.722 -1.702 5.528 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.477 -2.042 7.244 1.00 0.00 H new ATOM 189 N GLU A 13 9.932 -2.835 -0.321 1.00 0.00 N ATOM 190 CA GLU A 13 11.005 -2.242 -1.161 1.00 0.00 C ATOM 191 C GLU A 13 11.151 -0.752 -0.879 1.00 0.00 C ATOM 192 O GLU A 13 12.230 -0.274 -0.591 1.00 0.00 O ATOM 193 CB GLU A 13 10.621 -2.428 -2.639 1.00 0.00 C ATOM 194 CG GLU A 13 10.646 -3.918 -2.986 1.00 0.00 C ATOM 195 CD GLU A 13 12.093 -4.420 -2.983 1.00 0.00 C ATOM 196 OE1 GLU A 13 12.962 -3.578 -3.150 1.00 0.00 O ATOM 197 OE2 GLU A 13 12.250 -5.619 -2.814 1.00 0.00 O ATOM 0 H GLU A 13 9.232 -3.381 -0.823 1.00 0.00 H new ATOM 0 HA GLU A 13 11.950 -2.736 -0.934 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.628 -2.017 -2.823 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.315 -1.883 -3.278 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.054 -4.480 -2.264 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.195 -4.082 -3.965 1.00 0.00 H new ATOM 204 N LYS A 14 10.056 -0.041 -0.968 1.00 0.00 N ATOM 205 CA LYS A 14 10.106 1.423 -0.708 1.00 0.00 C ATOM 206 C LYS A 14 10.050 1.715 0.788 1.00 0.00 C ATOM 207 O LYS A 14 10.480 2.759 1.235 1.00 0.00 O ATOM 208 CB LYS A 14 8.882 2.072 -1.388 1.00 0.00 C ATOM 209 CG LYS A 14 9.021 1.967 -2.928 1.00 0.00 C ATOM 210 CD LYS A 14 9.819 3.172 -3.462 1.00 0.00 C ATOM 211 CE LYS A 14 10.351 2.851 -4.864 1.00 0.00 C ATOM 212 NZ LYS A 14 9.253 2.352 -5.739 1.00 0.00 N ATOM 0 H LYS A 14 9.136 -0.411 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 14 11.039 1.825 -1.103 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.968 1.577 -1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.801 3.118 -1.091 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.525 1.038 -3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.034 1.938 -3.391 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.183 4.057 -3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.647 3.400 -2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.796 3.744 -5.303 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.139 2.101 -4.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.548 2.413 -6.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.041 1.362 -5.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.402 2.933 -5.594 1.00 0.00 H new ATOM 226 N GLY A 15 9.524 0.782 1.538 1.00 0.00 N ATOM 227 CA GLY A 15 9.432 0.991 3.017 1.00 0.00 C ATOM 228 C GLY A 15 8.182 1.809 3.362 1.00 0.00 C ATOM 229 O GLY A 15 8.263 2.995 3.609 1.00 0.00 O ATOM 0 H GLY A 15 9.157 -0.107 1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.396 0.028 3.526 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.323 1.507 3.374 1.00 0.00 H new ATOM 233 N VAL A 16 7.048 1.150 3.370 1.00 0.00 N ATOM 234 CA VAL A 16 5.773 1.859 3.695 1.00 0.00 C ATOM 235 C VAL A 16 4.827 0.923 4.454 1.00 0.00 C ATOM 236 O VAL A 16 4.705 -0.241 4.125 1.00 0.00 O ATOM 237 CB VAL A 16 5.115 2.295 2.358 1.00 0.00 C ATOM 238 CG1 VAL A 16 3.651 2.692 2.592 1.00 0.00 C ATOM 239 CG2 VAL A 16 5.871 3.506 1.798 1.00 0.00 C ATOM 0 H VAL A 16 6.952 0.155 3.166 1.00 0.00 H new ATOM 0 HA VAL A 16 5.976 2.726 4.324 1.00 0.00 H new ATOM 0 HB VAL A 16 5.155 1.463 1.655 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.201 2.996 1.647 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.104 1.841 2.998 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.607 3.521 3.298 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.414 3.818 0.859 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.825 4.327 2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.912 3.236 1.623 1.00 0.00 H new ATOM 249 N ASP A 17 4.176 1.454 5.457 1.00 0.00 N ATOM 250 CA ASP A 17 3.235 0.620 6.250 1.00 0.00 C ATOM 251 C ASP A 17 1.887 0.492 5.544 1.00 0.00 C ATOM 252 O ASP A 17 1.042 1.358 5.650 1.00 0.00 O ATOM 253 CB ASP A 17 3.026 1.302 7.606 1.00 0.00 C ATOM 254 CG ASP A 17 2.164 0.406 8.500 1.00 0.00 C ATOM 255 OD1 ASP A 17 1.588 -0.516 7.948 1.00 0.00 O ATOM 256 OD2 ASP A 17 2.131 0.696 9.684 1.00 0.00 O ATOM 0 H ASP A 17 4.257 2.425 5.757 1.00 0.00 H new ATOM 0 HA ASP A 17 3.653 -0.379 6.370 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.988 1.491 8.082 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.543 2.269 7.468 1.00 0.00 H new ATOM 261 N ILE A 18 1.719 -0.594 4.838 1.00 0.00 N ATOM 262 CA ILE A 18 0.440 -0.822 4.106 1.00 0.00 C ATOM 263 C ILE A 18 -0.769 -0.408 4.945 1.00 0.00 C ATOM 264 O ILE A 18 -1.704 0.193 4.454 1.00 0.00 O ATOM 265 CB ILE A 18 0.361 -2.335 3.774 1.00 0.00 C ATOM 266 CG1 ILE A 18 -0.600 -2.564 2.608 1.00 0.00 C ATOM 267 CG2 ILE A 18 -0.150 -3.139 5.003 1.00 0.00 C ATOM 268 CD1 ILE A 18 -0.553 -4.041 2.179 1.00 0.00 C ATOM 0 H ILE A 18 2.414 -1.334 4.737 1.00 0.00 H new ATOM 0 HA ILE A 18 0.423 -0.216 3.200 1.00 0.00 H new ATOM 0 HB ILE A 18 1.362 -2.676 3.508 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.614 -2.293 2.901 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.329 -1.923 1.769 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.199 -4.198 4.750 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.533 -2.997 5.840 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.143 -2.786 5.281 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.239 -4.200 1.347 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.460 -4.297 1.868 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.846 -4.673 3.017 1.00 0.00 H new ATOM 280 N ARG A 19 -0.711 -0.741 6.188 1.00 0.00 N ATOM 281 CA ARG A 19 -1.830 -0.396 7.108 1.00 0.00 C ATOM 282 C ARG A 19 -2.240 1.080 7.015 1.00 0.00 C ATOM 283 O ARG A 19 -3.379 1.388 6.728 1.00 0.00 O ATOM 284 CB ARG A 19 -1.365 -0.683 8.550 1.00 0.00 C ATOM 285 CG ARG A 19 -2.584 -0.681 9.506 1.00 0.00 C ATOM 286 CD ARG A 19 -3.241 -2.071 9.524 1.00 0.00 C ATOM 287 NE ARG A 19 -2.227 -3.086 9.926 1.00 0.00 N ATOM 288 CZ ARG A 19 -2.613 -4.299 10.203 1.00 0.00 C ATOM 289 NH1 ARG A 19 -3.277 -4.972 9.303 1.00 0.00 N ATOM 290 NH2 ARG A 19 -2.323 -4.801 11.372 1.00 0.00 N ATOM 0 H ARG A 19 0.066 -1.242 6.620 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.696 -0.995 6.825 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.859 -1.648 8.593 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.643 0.070 8.865 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.267 -0.407 10.512 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.308 0.068 9.184 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.079 -2.081 10.220 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.642 -2.310 8.539 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.240 -2.834 9.984 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.486 -4.547 8.400 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.587 -5.923 9.503 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.803 -4.245 12.051 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.617 -5.749 11.607 1.00 0.00 H new ATOM 304 N LEU A 20 -1.309 1.963 7.257 1.00 0.00 N ATOM 305 CA LEU A 20 -1.637 3.412 7.189 1.00 0.00 C ATOM 306 C LEU A 20 -2.192 3.812 5.829 1.00 0.00 C ATOM 307 O LEU A 20 -3.074 4.643 5.739 1.00 0.00 O ATOM 308 CB LEU A 20 -0.354 4.216 7.429 1.00 0.00 C ATOM 309 CG LEU A 20 0.337 3.727 8.708 1.00 0.00 C ATOM 310 CD1 LEU A 20 1.644 4.514 8.898 1.00 0.00 C ATOM 311 CD2 LEU A 20 -0.585 3.961 9.919 1.00 0.00 C ATOM 0 H LEU A 20 -0.342 1.744 7.497 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.395 3.617 7.945 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.318 4.107 6.578 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.590 5.277 7.515 1.00 0.00 H new ATOM 0 HG LEU A 20 0.553 2.662 8.626 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.144 4.175 9.805 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.296 4.349 8.040 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.419 5.577 8.984 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.090 3.612 10.826 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.802 5.025 10.011 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.516 3.411 9.779 1.00 0.00 H new ATOM 323 N VAL A 21 -1.678 3.219 4.798 1.00 0.00 N ATOM 324 CA VAL A 21 -2.172 3.567 3.442 1.00 0.00 C ATOM 325 C VAL A 21 -3.695 3.586 3.385 1.00 0.00 C ATOM 326 O VAL A 21 -4.359 2.759 3.980 1.00 0.00 O ATOM 327 CB VAL A 21 -1.639 2.533 2.440 1.00 0.00 C ATOM 328 CG1 VAL A 21 -1.917 3.025 1.014 1.00 0.00 C ATOM 329 CG2 VAL A 21 -0.126 2.390 2.624 1.00 0.00 C ATOM 0 H VAL A 21 -0.942 2.513 4.831 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.816 4.566 3.193 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.129 1.574 2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.541 2.295 0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.991 3.150 0.875 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.417 3.980 0.855 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.259 1.657 1.915 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.355 3.352 2.448 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.087 2.059 3.640 1.00 0.00 H new ATOM 339 N GLN A 22 -4.213 4.549 2.655 1.00 0.00 N ATOM 340 CA GLN A 22 -5.688 4.685 2.511 1.00 0.00 C ATOM 341 C GLN A 22 -6.059 4.908 1.046 1.00 0.00 C ATOM 342 O GLN A 22 -6.549 5.958 0.682 1.00 0.00 O ATOM 343 CB GLN A 22 -6.111 5.923 3.318 1.00 0.00 C ATOM 344 CG GLN A 22 -7.648 6.009 3.387 1.00 0.00 C ATOM 345 CD GLN A 22 -8.168 5.066 4.472 1.00 0.00 C ATOM 346 OE1 GLN A 22 -8.749 4.037 4.190 1.00 0.00 O ATOM 347 NE2 GLN A 22 -7.978 5.379 5.726 1.00 0.00 N ATOM 0 H GLN A 22 -3.667 5.248 2.152 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.185 3.782 2.865 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.696 5.870 4.325 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -5.709 6.824 2.855 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.955 7.032 3.603 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.081 5.743 2.422 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.491 6.242 5.968 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.317 4.761 6.463 1.00 0.00 H new ATOM 356 N GLY A 23 -5.812 3.919 0.224 1.00 0.00 N ATOM 357 CA GLY A 23 -6.151 4.074 -1.225 1.00 0.00 C ATOM 358 C GLY A 23 -7.612 3.700 -1.461 1.00 0.00 C ATOM 359 O GLY A 23 -8.510 4.365 -0.985 1.00 0.00 O ATOM 0 H GLY A 23 -5.397 3.025 0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.975 5.102 -1.540 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.502 3.440 -1.829 1.00 0.00 H new ATOM 363 N THR A 24 -7.822 2.639 -2.194 1.00 0.00 N ATOM 364 CA THR A 24 -9.209 2.208 -2.469 1.00 0.00 C ATOM 365 C THR A 24 -9.746 1.399 -1.295 1.00 0.00 C ATOM 366 O THR A 24 -10.719 1.771 -0.670 1.00 0.00 O ATOM 367 CB THR A 24 -9.182 1.331 -3.728 1.00 0.00 C ATOM 368 OG1 THR A 24 -7.902 0.732 -3.737 1.00 0.00 O ATOM 369 CG2 THR A 24 -9.210 2.198 -4.996 1.00 0.00 C ATOM 0 H THR A 24 -7.092 2.060 -2.609 1.00 0.00 H new ATOM 0 HA THR A 24 -9.854 3.075 -2.615 1.00 0.00 H new ATOM 0 HB THR A 24 -10.025 0.641 -3.717 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.967 -0.183 -3.393 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.190 1.556 -5.876 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.119 2.799 -5.006 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.340 2.855 -5.007 1.00 0.00 H new ATOM 377 N GLY A 25 -9.091 0.298 -1.020 1.00 0.00 N ATOM 378 CA GLY A 25 -9.524 -0.581 0.116 1.00 0.00 C ATOM 379 C GLY A 25 -8.327 -0.867 1.023 1.00 0.00 C ATOM 380 O GLY A 25 -7.480 -1.672 0.695 1.00 0.00 O ATOM 0 H GLY A 25 -8.274 -0.032 -1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.317 -0.095 0.684 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.934 -1.515 -0.268 1.00 0.00 H new ATOM 384 N LYS A 26 -8.275 -0.190 2.139 1.00 0.00 N ATOM 385 CA LYS A 26 -7.142 -0.409 3.074 1.00 0.00 C ATOM 386 C LYS A 26 -7.295 -1.734 3.812 1.00 0.00 C ATOM 387 O LYS A 26 -7.396 -1.764 5.022 1.00 0.00 O ATOM 388 CB LYS A 26 -7.130 0.734 4.107 1.00 0.00 C ATOM 389 CG LYS A 26 -8.543 0.910 4.703 1.00 0.00 C ATOM 390 CD LYS A 26 -8.442 1.621 6.060 1.00 0.00 C ATOM 391 CE LYS A 26 -9.836 1.705 6.686 1.00 0.00 C ATOM 392 NZ LYS A 26 -10.327 0.344 7.048 1.00 0.00 N ATOM 0 H LYS A 26 -8.964 0.499 2.439 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.213 -0.431 2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.415 0.513 4.900 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.806 1.661 3.634 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.167 1.490 4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.022 -0.062 4.824 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.766 1.078 6.720 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.027 2.621 5.931 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.805 2.335 7.575 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.528 2.174 5.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.085 0.425 7.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.695 -0.130 6.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.543 -0.214 7.443 1.00 0.00 H new ATOM 406 N ASN A 27 -7.306 -2.804 3.071 1.00 0.00 N ATOM 407 CA ASN A 27 -7.450 -4.129 3.709 1.00 0.00 C ATOM 408 C ASN A 27 -7.058 -5.235 2.748 1.00 0.00 C ATOM 409 O ASN A 27 -6.294 -5.026 1.828 1.00 0.00 O ATOM 410 CB ASN A 27 -8.923 -4.317 4.118 1.00 0.00 C ATOM 411 CG ASN A 27 -9.794 -4.425 2.863 1.00 0.00 C ATOM 412 OD1 ASN A 27 -10.067 -5.503 2.377 1.00 0.00 O ATOM 413 ND2 ASN A 27 -10.249 -3.334 2.310 1.00 0.00 N ATOM 0 H ASN A 27 -7.221 -2.814 2.055 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.796 -4.178 4.580 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.030 -5.215 4.726 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.251 -3.477 4.730 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.831 -3.390 1.474 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.023 -2.425 2.714 1.00 0.00 H new ATOM 420 N GLY A 28 -7.593 -6.387 2.977 1.00 0.00 N ATOM 421 CA GLY A 28 -7.272 -7.535 2.091 1.00 0.00 C ATOM 422 C GLY A 28 -7.482 -7.157 0.624 1.00 0.00 C ATOM 423 O GLY A 28 -7.099 -7.891 -0.266 1.00 0.00 O ATOM 0 H GLY A 28 -8.240 -6.590 3.739 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.239 -7.845 2.248 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.903 -8.386 2.347 1.00 0.00 H new ATOM 427 N ARG A 29 -8.087 -6.004 0.400 1.00 0.00 N ATOM 428 CA ARG A 29 -8.338 -5.549 -1.014 1.00 0.00 C ATOM 429 C ARG A 29 -7.498 -4.332 -1.372 1.00 0.00 C ATOM 430 O ARG A 29 -7.955 -3.441 -2.059 1.00 0.00 O ATOM 431 CB ARG A 29 -9.826 -5.173 -1.149 1.00 0.00 C ATOM 432 CG ARG A 29 -10.703 -6.359 -0.707 1.00 0.00 C ATOM 433 CD ARG A 29 -10.360 -7.601 -1.546 1.00 0.00 C ATOM 434 NE ARG A 29 -11.521 -8.533 -1.521 1.00 0.00 N ATOM 435 CZ ARG A 29 -11.353 -9.773 -1.895 1.00 0.00 C ATOM 436 NH1 ARG A 29 -10.694 -10.584 -1.113 1.00 0.00 N ATOM 437 NH2 ARG A 29 -11.853 -10.160 -3.038 1.00 0.00 N ATOM 0 H ARG A 29 -8.414 -5.367 1.126 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.067 -6.362 -1.688 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.047 -4.298 -0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.051 -4.906 -2.182 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.542 -6.568 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.757 -6.108 -0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.130 -7.312 -2.572 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.473 -8.093 -1.147 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.438 -8.207 -1.215 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.320 -10.246 -0.226 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.553 -11.556 -1.389 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.364 -9.498 -3.621 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.732 -11.124 -3.347 1.00 0.00 H new ATOM 451 N VAL A 30 -6.284 -4.313 -0.905 1.00 0.00 N ATOM 452 CA VAL A 30 -5.404 -3.156 -1.219 1.00 0.00 C ATOM 453 C VAL A 30 -4.905 -3.289 -2.661 1.00 0.00 C ATOM 454 O VAL A 30 -4.822 -4.384 -3.183 1.00 0.00 O ATOM 455 CB VAL A 30 -4.206 -3.169 -0.213 1.00 0.00 C ATOM 456 CG1 VAL A 30 -2.974 -2.488 -0.830 1.00 0.00 C ATOM 457 CG2 VAL A 30 -4.615 -2.400 1.050 1.00 0.00 C ATOM 0 H VAL A 30 -5.865 -5.040 -0.325 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.943 -2.214 -1.125 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.956 -4.202 0.027 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.151 -2.507 -0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.680 -3.019 -1.735 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.215 -1.454 -1.078 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.788 -2.401 1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.865 -1.372 0.786 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.483 -2.879 1.503 1.00 0.00 H new ATOM 467 N LEU A 31 -4.572 -2.171 -3.282 1.00 0.00 N ATOM 468 CA LEU A 31 -4.076 -2.229 -4.710 1.00 0.00 C ATOM 469 C LEU A 31 -2.649 -1.725 -4.844 1.00 0.00 C ATOM 470 O LEU A 31 -2.027 -1.323 -3.880 1.00 0.00 O ATOM 471 CB LEU A 31 -4.968 -1.311 -5.561 1.00 0.00 C ATOM 472 CG LEU A 31 -6.441 -1.596 -5.263 1.00 0.00 C ATOM 473 CD1 LEU A 31 -7.301 -0.677 -6.130 1.00 0.00 C ATOM 474 CD2 LEU A 31 -6.760 -3.058 -5.602 1.00 0.00 C ATOM 0 H LEU A 31 -4.620 -1.238 -2.873 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.109 -3.269 -5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.740 -0.267 -5.347 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.764 -1.471 -6.620 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.648 -1.419 -4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.355 -0.868 -5.929 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.070 0.363 -5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.092 -0.869 -7.182 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.810 -3.260 -5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.563 -3.238 -6.659 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.134 -3.716 -4.999 1.00 0.00 H new ATOM 486 N LYS A 32 -2.151 -1.771 -6.056 1.00 0.00 N ATOM 487 CA LYS A 32 -0.771 -1.300 -6.299 1.00 0.00 C ATOM 488 C LYS A 32 -0.785 0.215 -6.346 1.00 0.00 C ATOM 489 O LYS A 32 0.157 0.866 -5.938 1.00 0.00 O ATOM 490 CB LYS A 32 -0.294 -1.858 -7.664 1.00 0.00 C ATOM 491 CG LYS A 32 1.169 -1.425 -7.945 1.00 0.00 C ATOM 492 CD LYS A 32 2.140 -2.268 -7.106 1.00 0.00 C ATOM 493 CE LYS A 32 3.567 -2.038 -7.613 1.00 0.00 C ATOM 494 NZ LYS A 32 3.988 -0.628 -7.368 1.00 0.00 N ATOM 0 H LYS A 32 -2.646 -2.115 -6.879 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.100 -1.639 -5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.364 -2.946 -7.664 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.946 -1.497 -8.459 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.394 -1.544 -9.005 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.295 -0.368 -7.709 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.065 -1.993 -6.054 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.881 -3.324 -7.178 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.252 -2.721 -7.111 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.621 -2.260 -8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.183 -0.161 -8.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.227 -0.119 -6.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.848 -0.619 -6.783 1.00 0.00 H new ATOM 508 N GLU A 33 -1.870 0.754 -6.848 1.00 0.00 N ATOM 509 CA GLU A 33 -1.980 2.223 -6.933 1.00 0.00 C ATOM 510 C GLU A 33 -2.220 2.762 -5.535 1.00 0.00 C ATOM 511 O GLU A 33 -2.119 3.945 -5.275 1.00 0.00 O ATOM 512 CB GLU A 33 -3.194 2.563 -7.833 1.00 0.00 C ATOM 513 CG GLU A 33 -3.436 4.080 -7.845 1.00 0.00 C ATOM 514 CD GLU A 33 -2.149 4.803 -8.250 1.00 0.00 C ATOM 515 OE1 GLU A 33 -1.753 4.607 -9.387 1.00 0.00 O ATOM 516 OE2 GLU A 33 -1.633 5.511 -7.399 1.00 0.00 O ATOM 0 H GLU A 33 -2.674 0.234 -7.198 1.00 0.00 H new ATOM 0 HA GLU A 33 -1.074 2.663 -7.349 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.015 2.208 -8.848 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.083 2.048 -7.468 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.237 4.325 -8.542 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.758 4.415 -6.859 1.00 0.00 H new ATOM 523 N ASP A 34 -2.509 1.846 -4.654 1.00 0.00 N ATOM 524 CA ASP A 34 -2.773 2.200 -3.254 1.00 0.00 C ATOM 525 C ASP A 34 -1.503 2.737 -2.569 1.00 0.00 C ATOM 526 O ASP A 34 -1.420 3.903 -2.225 1.00 0.00 O ATOM 527 CB ASP A 34 -3.232 0.886 -2.563 1.00 0.00 C ATOM 528 CG ASP A 34 -4.277 1.175 -1.491 1.00 0.00 C ATOM 529 OD1 ASP A 34 -3.998 2.033 -0.677 1.00 0.00 O ATOM 530 OD2 ASP A 34 -5.305 0.511 -1.555 1.00 0.00 O ATOM 0 H ASP A 34 -2.572 0.849 -4.861 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.527 2.984 -3.186 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.646 0.204 -3.306 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.373 0.386 -2.115 1.00 0.00 H new ATOM 535 N ILE A 35 -0.538 1.873 -2.391 1.00 0.00 N ATOM 536 CA ILE A 35 0.713 2.301 -1.741 1.00 0.00 C ATOM 537 C ILE A 35 1.486 3.285 -2.613 1.00 0.00 C ATOM 538 O ILE A 35 2.113 4.201 -2.116 1.00 0.00 O ATOM 539 CB ILE A 35 1.574 1.059 -1.492 1.00 0.00 C ATOM 540 CG1 ILE A 35 0.693 -0.064 -0.936 1.00 0.00 C ATOM 541 CG2 ILE A 35 2.660 1.427 -0.455 1.00 0.00 C ATOM 542 CD1 ILE A 35 1.556 -1.170 -0.313 1.00 0.00 C ATOM 0 H ILE A 35 -0.572 0.893 -2.671 1.00 0.00 H new ATOM 0 HA ILE A 35 0.471 2.803 -0.805 1.00 0.00 H new ATOM 0 HB ILE A 35 2.037 0.723 -2.420 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.011 0.338 -0.187 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.079 -0.481 -1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.287 0.557 -0.261 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.275 2.238 -0.845 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.184 1.746 0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.912 -1.958 0.076 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.219 -1.585 -1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.151 -0.753 0.500 1.00 0.00 H new ATOM 554 N ASP A 36 1.433 3.091 -3.899 1.00 0.00 N ATOM 555 CA ASP A 36 2.165 4.021 -4.790 1.00 0.00 C ATOM 556 C ASP A 36 1.840 5.462 -4.422 1.00 0.00 C ATOM 557 O ASP A 36 2.710 6.306 -4.373 1.00 0.00 O ATOM 558 CB ASP A 36 1.714 3.767 -6.227 1.00 0.00 C ATOM 559 CG ASP A 36 2.218 2.394 -6.679 1.00 0.00 C ATOM 560 OD1 ASP A 36 2.427 1.576 -5.797 1.00 0.00 O ATOM 561 OD2 ASP A 36 2.363 2.240 -7.880 1.00 0.00 O ATOM 0 H ASP A 36 0.922 2.340 -4.364 1.00 0.00 H new ATOM 0 HA ASP A 36 3.238 3.858 -4.686 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.627 3.808 -6.292 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.102 4.545 -6.885 1.00 0.00 H new ATOM 566 N ALA A 37 0.584 5.710 -4.163 1.00 0.00 N ATOM 567 CA ALA A 37 0.171 7.084 -3.794 1.00 0.00 C ATOM 568 C ALA A 37 0.703 7.452 -2.411 1.00 0.00 C ATOM 569 O ALA A 37 1.016 8.596 -2.146 1.00 0.00 O ATOM 570 CB ALA A 37 -1.365 7.134 -3.765 1.00 0.00 C ATOM 0 H ALA A 37 -0.167 5.020 -4.192 1.00 0.00 H new ATOM 0 HA ALA A 37 0.572 7.789 -4.522 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.691 8.138 -3.495 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.756 6.878 -4.750 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.738 6.421 -3.030 1.00 0.00 H new ATOM 576 N PHE A 38 0.793 6.471 -1.550 1.00 0.00 N ATOM 577 CA PHE A 38 1.303 6.743 -0.181 1.00 0.00 C ATOM 578 C PHE A 38 2.542 7.617 -0.203 1.00 0.00 C ATOM 579 O PHE A 38 2.510 8.766 0.193 1.00 0.00 O ATOM 580 CB PHE A 38 1.701 5.421 0.469 1.00 0.00 C ATOM 581 CG PHE A 38 2.056 5.686 1.919 1.00 0.00 C ATOM 582 CD1 PHE A 38 1.060 5.825 2.848 1.00 0.00 C ATOM 583 CD2 PHE A 38 3.381 5.760 2.325 1.00 0.00 C ATOM 584 CE1 PHE A 38 1.362 6.026 4.173 1.00 0.00 C ATOM 585 CE2 PHE A 38 3.687 5.965 3.654 1.00 0.00 C ATOM 586 CZ PHE A 38 2.675 6.098 4.579 1.00 0.00 C ATOM 0 H PHE A 38 0.537 5.502 -1.737 1.00 0.00 H new ATOM 0 HA PHE A 38 0.511 7.253 0.368 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.882 4.705 0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.550 4.982 -0.055 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.027 5.776 2.536 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.174 5.657 1.599 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.568 6.128 4.897 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.718 6.021 3.969 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.911 6.258 5.621 1.00 0.00 H new ATOM 596 N LEU A 39 3.616 7.048 -0.673 1.00 0.00 N ATOM 597 CA LEU A 39 4.884 7.809 -0.735 1.00 0.00 C ATOM 598 C LEU A 39 4.828 8.938 -1.765 1.00 0.00 C ATOM 599 O LEU A 39 5.509 9.934 -1.625 1.00 0.00 O ATOM 600 CB LEU A 39 6.001 6.825 -1.118 1.00 0.00 C ATOM 601 CG LEU A 39 7.373 7.529 -1.063 1.00 0.00 C ATOM 602 CD1 LEU A 39 7.686 7.963 0.389 1.00 0.00 C ATOM 603 CD2 LEU A 39 8.447 6.544 -1.542 1.00 0.00 C ATOM 0 H LEU A 39 3.666 6.089 -1.016 1.00 0.00 H new ATOM 0 HA LEU A 39 5.068 8.268 0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.994 5.973 -0.438 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.824 6.435 -2.120 1.00 0.00 H new ATOM 0 HG LEU A 39 7.359 8.413 -1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.656 8.459 0.419 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.916 8.651 0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.707 7.085 1.035 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.424 7.027 -1.509 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.453 5.668 -0.893 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.228 6.236 -2.565 1.00 0.00 H new