USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 261 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 1 GLU N :NH3+ 164:sc= 0 (180deg=-0.309) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -119:sc= -0.0371! USER MOD Single : A 12 THR OG1 : rot -37:sc= 0.343 USER MOD Single : A 13 SER OG : rot -40:sc= 0.383 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0.0154 X(o=0.015,f=-0.44) USER MOD Single : A 22 LYS NZ :NH3+ -128:sc= -0.26 (180deg=-0.51) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot -125:sc= 1.22 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.404 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.172 1.307 -5.907 1.00 0.00 N ATOM 2 CA GLU A 1 -10.338 2.768 -5.684 1.00 0.00 C ATOM 3 C GLU A 1 -9.392 3.268 -4.601 1.00 0.00 C ATOM 4 O GLU A 1 -9.801 3.987 -3.689 1.00 0.00 O ATOM 5 CB GLU A 1 -11.789 3.037 -5.283 1.00 0.00 C ATOM 6 CG GLU A 1 -12.309 2.085 -4.218 1.00 0.00 C ATOM 7 CD GLU A 1 -13.562 2.598 -3.535 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.667 2.367 -4.071 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.437 3.229 -2.465 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.990 0.941 -6.436 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.303 1.136 -6.452 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.107 0.821 -4.990 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.097 3.302 -6.603 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.873 4.060 -4.917 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.422 2.962 -6.167 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.519 1.117 -4.673 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.533 1.924 -3.470 1.00 0.00 H new ATOM 18 N CYS A 2 -8.127 2.885 -4.710 1.00 0.00 N ATOM 19 CA CYS A 2 -7.120 3.295 -3.740 1.00 0.00 C ATOM 20 C CYS A 2 -7.352 2.623 -2.401 1.00 0.00 C ATOM 21 O CYS A 2 -8.199 3.025 -1.604 1.00 0.00 O ATOM 22 CB CYS A 2 -7.103 4.833 -3.611 1.00 0.00 C ATOM 23 SG CYS A 2 -7.273 5.525 -1.919 1.00 0.00 S ATOM 0 H CYS A 2 -7.774 2.291 -5.460 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.140 2.975 -4.094 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.168 5.199 -4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.910 5.234 -4.224 1.00 0.00 H new ATOM 28 N ARG A 3 -6.569 1.592 -2.174 1.00 0.00 N ATOM 29 CA ARG A 3 -6.627 0.839 -0.947 1.00 0.00 C ATOM 30 C ARG A 3 -5.745 1.491 0.092 1.00 0.00 C ATOM 31 O ARG A 3 -4.524 1.335 0.095 1.00 0.00 O ATOM 32 CB ARG A 3 -6.206 -0.609 -1.199 1.00 0.00 C ATOM 33 CG ARG A 3 -7.370 -1.590 -1.330 1.00 0.00 C ATOM 34 CD ARG A 3 -8.722 -0.885 -1.347 1.00 0.00 C ATOM 35 NE ARG A 3 -9.759 -1.706 -1.970 1.00 0.00 N ATOM 36 CZ ARG A 3 -11.037 -1.349 -2.045 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.440 -0.197 -1.528 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.914 -2.146 -2.640 1.00 0.00 N ATOM 0 H ARG A 3 -5.873 1.254 -2.839 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.651 0.831 -0.573 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.609 -0.648 -2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.562 -0.935 -0.382 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.253 -2.169 -2.246 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.342 -2.297 -0.501 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.017 -0.641 -0.326 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.633 0.058 -1.887 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.486 -2.604 -2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.768 0.419 -1.070 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.422 0.073 -1.588 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.608 -3.033 -3.040 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.895 -1.872 -2.698 1.00 0.00 H new ATOM 52 N TYR A 4 -6.395 2.238 0.961 1.00 0.00 N ATOM 53 CA TYR A 4 -5.715 2.957 2.029 1.00 0.00 C ATOM 54 C TYR A 4 -4.838 2.006 2.834 1.00 0.00 C ATOM 55 O TYR A 4 -4.492 0.918 2.375 1.00 0.00 O ATOM 56 CB TYR A 4 -6.748 3.608 2.955 1.00 0.00 C ATOM 57 CG TYR A 4 -6.489 5.066 3.272 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.245 5.650 3.057 1.00 0.00 C ATOM 59 CD2 TYR A 4 -7.500 5.861 3.795 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.020 6.983 3.352 1.00 0.00 C ATOM 61 CE2 TYR A 4 -7.284 7.194 4.092 1.00 0.00 C ATOM 62 CZ TYR A 4 -6.043 7.750 3.869 1.00 0.00 C ATOM 63 OH TYR A 4 -5.824 9.075 4.166 1.00 0.00 O ATOM 0 H TYR A 4 -7.407 2.366 0.951 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.086 3.728 1.585 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.733 3.520 2.496 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.781 3.048 3.890 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.441 5.053 2.653 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.474 5.430 3.973 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.048 7.421 3.178 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.084 7.796 4.497 1.00 0.00 H new ATOM 0 HH TYR A 4 -6.647 9.471 4.520 1.00 0.00 H new ATOM 73 N LEU A 5 -4.491 2.422 4.041 1.00 0.00 N ATOM 74 CA LEU A 5 -3.659 1.610 4.924 1.00 0.00 C ATOM 75 C LEU A 5 -4.367 0.315 5.318 1.00 0.00 C ATOM 76 O LEU A 5 -5.451 0.340 5.899 1.00 0.00 O ATOM 77 CB LEU A 5 -3.291 2.399 6.181 1.00 0.00 C ATOM 78 CG LEU A 5 -1.935 2.041 6.790 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.961 3.194 6.626 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.090 1.676 8.258 1.00 0.00 C ATOM 0 H LEU A 5 -4.772 3.320 4.436 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.751 1.353 4.379 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.296 3.462 5.940 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.064 2.239 6.932 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.536 1.175 6.262 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.000 2.924 7.064 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.828 3.410 5.566 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.354 4.077 7.130 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.115 1.424 8.675 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.509 2.523 8.801 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.757 0.819 8.351 1.00 0.00 H new ATOM 92 N PHE A 6 -3.737 -0.815 5.004 1.00 0.00 N ATOM 93 CA PHE A 6 -4.291 -2.127 5.328 1.00 0.00 C ATOM 94 C PHE A 6 -5.401 -2.517 4.356 1.00 0.00 C ATOM 95 O PHE A 6 -6.287 -3.303 4.695 1.00 0.00 O ATOM 96 CB PHE A 6 -4.824 -2.143 6.763 1.00 0.00 C ATOM 97 CG PHE A 6 -4.482 -3.398 7.518 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.304 -3.486 8.241 1.00 0.00 C ATOM 99 CD2 PHE A 6 -5.338 -4.487 7.503 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.986 -4.638 8.937 1.00 0.00 C ATOM 101 CE2 PHE A 6 -5.026 -5.642 8.197 1.00 0.00 C ATOM 102 CZ PHE A 6 -3.847 -5.717 8.914 1.00 0.00 C ATOM 0 H PHE A 6 -2.838 -0.848 4.523 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.487 -2.857 5.237 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.422 -1.284 7.301 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.907 -2.026 6.741 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.626 -2.646 8.262 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.260 -4.434 6.943 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.065 -4.694 9.498 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.702 -6.484 8.179 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.600 -6.618 9.455 1.00 0.00 H new ATOM 112 N GLY A 7 -5.347 -1.970 3.145 1.00 0.00 N ATOM 113 CA GLY A 7 -6.354 -2.282 2.147 1.00 0.00 C ATOM 114 C GLY A 7 -5.911 -3.390 1.209 1.00 0.00 C ATOM 115 O GLY A 7 -4.747 -3.448 0.813 1.00 0.00 O ATOM 0 H GLY A 7 -4.626 -1.318 2.838 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.277 -2.578 2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.578 -1.386 1.568 1.00 0.00 H new ATOM 119 N GLY A 8 -6.843 -4.271 0.853 1.00 0.00 N ATOM 120 CA GLY A 8 -6.523 -5.367 -0.043 1.00 0.00 C ATOM 121 C GLY A 8 -6.017 -4.884 -1.388 1.00 0.00 C ATOM 122 O GLY A 8 -6.717 -4.162 -2.097 1.00 0.00 O ATOM 0 H GLY A 8 -7.812 -4.245 1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.768 -6.002 0.420 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.410 -5.983 -0.191 1.00 0.00 H new ATOM 126 N CYS A 9 -4.795 -5.274 -1.737 1.00 0.00 N ATOM 127 CA CYS A 9 -4.198 -4.864 -3.003 1.00 0.00 C ATOM 128 C CYS A 9 -3.526 -6.035 -3.711 1.00 0.00 C ATOM 129 O CYS A 9 -2.764 -6.787 -3.103 1.00 0.00 O ATOM 130 CB CYS A 9 -3.176 -3.751 -2.768 1.00 0.00 C ATOM 131 SG CYS A 9 -1.933 -4.139 -1.491 1.00 0.00 S ATOM 0 H CYS A 9 -4.200 -5.872 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.000 -4.495 -3.642 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.663 -3.539 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.704 -2.842 -2.481 1.00 0.00 H new ATOM 136 N LYS A 10 -3.801 -6.170 -5.005 1.00 0.00 N ATOM 137 CA LYS A 10 -3.212 -7.237 -5.805 1.00 0.00 C ATOM 138 C LYS A 10 -1.829 -6.828 -6.290 1.00 0.00 C ATOM 139 O LYS A 10 -1.016 -7.668 -6.678 1.00 0.00 O ATOM 140 CB LYS A 10 -4.112 -7.569 -6.997 1.00 0.00 C ATOM 141 CG LYS A 10 -4.803 -8.916 -6.882 1.00 0.00 C ATOM 142 CD LYS A 10 -4.691 -9.713 -8.173 1.00 0.00 C ATOM 143 CE LYS A 10 -5.853 -10.678 -8.335 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.628 -11.639 -9.451 1.00 0.00 N ATOM 0 H LYS A 10 -4.428 -5.553 -5.521 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.117 -8.126 -5.182 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.868 -6.790 -7.099 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.514 -7.554 -7.908 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.361 -9.484 -6.063 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.854 -8.767 -6.635 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.663 -9.030 -9.022 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.753 -10.268 -8.179 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.999 -11.229 -7.406 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.768 -10.116 -8.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.444 -12.279 -9.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.514 -11.115 -10.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.769 -12.194 -9.263 1.00 0.00 H new ATOM 158 N THR A 11 -1.569 -5.528 -6.249 1.00 0.00 N ATOM 159 CA THR A 11 -0.283 -4.981 -6.663 1.00 0.00 C ATOM 160 C THR A 11 -0.017 -3.663 -5.968 1.00 0.00 C ATOM 161 O THR A 11 -0.823 -3.194 -5.165 1.00 0.00 O ATOM 162 CB THR A 11 -0.231 -4.771 -8.179 1.00 0.00 C ATOM 163 OG1 THR A 11 0.196 -3.457 -8.496 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.559 -4.986 -8.863 1.00 0.00 C ATOM 0 H THR A 11 -2.238 -4.827 -5.930 1.00 0.00 H new ATOM 0 HA THR A 11 0.484 -5.702 -6.382 1.00 0.00 H new ATOM 0 HB THR A 11 0.476 -5.518 -8.540 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.508 -2.997 -8.999 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.447 -4.820 -9.935 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.898 -6.007 -8.687 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.292 -4.286 -8.462 1.00 0.00 H new ATOM 172 N THR A 12 1.111 -3.062 -6.301 1.00 0.00 N ATOM 173 CA THR A 12 1.486 -1.782 -5.724 1.00 0.00 C ATOM 174 C THR A 12 0.598 -0.674 -6.272 1.00 0.00 C ATOM 175 O THR A 12 0.305 0.304 -5.584 1.00 0.00 O ATOM 176 CB THR A 12 2.947 -1.467 -6.032 1.00 0.00 C ATOM 177 OG1 THR A 12 3.813 -2.270 -5.251 1.00 0.00 O ATOM 178 CG2 THR A 12 3.301 -0.020 -5.777 1.00 0.00 C ATOM 0 H THR A 12 1.784 -3.439 -6.968 1.00 0.00 H new ATOM 0 HA THR A 12 1.355 -1.842 -4.644 1.00 0.00 H new ATOM 0 HB THR A 12 3.075 -1.679 -7.094 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.431 -2.389 -4.357 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.352 0.145 -6.014 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.683 0.622 -6.405 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.123 0.219 -4.728 1.00 0.00 H new ATOM 186 N SER A 13 0.178 -0.834 -7.521 1.00 0.00 N ATOM 187 CA SER A 13 -0.667 0.149 -8.175 1.00 0.00 C ATOM 188 C SER A 13 -2.129 -0.034 -7.782 1.00 0.00 C ATOM 189 O SER A 13 -3.013 0.635 -8.313 1.00 0.00 O ATOM 190 CB SER A 13 -0.517 0.048 -9.693 1.00 0.00 C ATOM 191 OG SER A 13 -1.105 1.164 -10.339 1.00 0.00 O ATOM 0 H SER A 13 0.412 -1.640 -8.101 1.00 0.00 H new ATOM 0 HA SER A 13 -0.348 1.139 -7.848 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.540 -0.012 -9.954 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.986 -0.870 -10.048 1.00 0.00 H new ATOM 0 HG SER A 13 -1.943 1.398 -9.889 1.00 0.00 H new ATOM 197 N ASP A 14 -2.375 -0.948 -6.848 1.00 0.00 N ATOM 198 CA ASP A 14 -3.731 -1.218 -6.388 1.00 0.00 C ATOM 199 C ASP A 14 -4.016 -0.498 -5.075 1.00 0.00 C ATOM 200 O ASP A 14 -5.002 -0.791 -4.400 1.00 0.00 O ATOM 201 CB ASP A 14 -3.938 -2.724 -6.211 1.00 0.00 C ATOM 202 CG ASP A 14 -4.425 -3.396 -7.481 1.00 0.00 C ATOM 203 OD1 ASP A 14 -4.715 -2.676 -8.459 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.516 -4.641 -7.497 1.00 0.00 O ATOM 0 H ASP A 14 -1.655 -1.512 -6.397 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.425 -0.846 -7.142 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.000 -3.182 -5.898 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.659 -2.897 -5.412 1.00 0.00 H new ATOM 209 N CYS A 15 -3.146 0.443 -4.712 1.00 0.00 N ATOM 210 CA CYS A 15 -3.319 1.188 -3.472 1.00 0.00 C ATOM 211 C CYS A 15 -3.337 2.688 -3.709 1.00 0.00 C ATOM 212 O CYS A 15 -3.009 3.172 -4.792 1.00 0.00 O ATOM 213 CB CYS A 15 -2.208 0.840 -2.480 1.00 0.00 C ATOM 214 SG CYS A 15 -1.970 -0.947 -2.230 1.00 0.00 S ATOM 0 H CYS A 15 -2.323 0.704 -5.255 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.285 0.900 -3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.272 1.275 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.434 1.304 -1.520 1.00 0.00 H new ATOM 219 N CYS A 16 -3.742 3.407 -2.671 1.00 0.00 N ATOM 220 CA CYS A 16 -3.836 4.853 -2.700 1.00 0.00 C ATOM 221 C CYS A 16 -2.542 5.515 -3.150 1.00 0.00 C ATOM 222 O CYS A 16 -1.840 5.007 -4.024 1.00 0.00 O ATOM 223 CB CYS A 16 -4.296 5.353 -1.332 1.00 0.00 C ATOM 224 SG CYS A 16 -5.858 4.593 -0.791 1.00 0.00 S ATOM 0 H CYS A 16 -4.016 2.995 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.577 5.137 -3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.521 5.144 -0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.418 6.436 -1.368 1.00 0.00 H new ATOM 229 N LYS A 17 -2.262 6.672 -2.587 1.00 0.00 N ATOM 230 CA LYS A 17 -1.084 7.438 -2.967 1.00 0.00 C ATOM 231 C LYS A 17 0.125 7.116 -2.106 1.00 0.00 C ATOM 232 O LYS A 17 1.100 6.529 -2.573 1.00 0.00 O ATOM 233 CB LYS A 17 -1.389 8.936 -2.882 1.00 0.00 C ATOM 234 CG LYS A 17 -1.479 9.623 -4.235 1.00 0.00 C ATOM 235 CD LYS A 17 -0.103 9.828 -4.847 1.00 0.00 C ATOM 236 CE LYS A 17 -0.086 11.024 -5.786 1.00 0.00 C ATOM 237 NZ LYS A 17 1.240 11.701 -5.796 1.00 0.00 N ATOM 0 H LYS A 17 -2.833 7.107 -1.862 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.838 7.160 -3.992 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.331 9.076 -2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.614 9.422 -2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.093 9.024 -4.908 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.976 10.587 -4.123 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.631 9.975 -4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.192 8.931 -5.392 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.335 10.697 -6.796 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.855 11.735 -5.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.211 12.511 -6.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.466 12.036 -4.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.970 11.030 -6.110 1.00 0.00 H new ATOM 251 N HIS A 18 0.064 7.545 -0.859 1.00 0.00 N ATOM 252 CA HIS A 18 1.161 7.356 0.067 1.00 0.00 C ATOM 253 C HIS A 18 1.410 5.887 0.385 1.00 0.00 C ATOM 254 O HIS A 18 2.403 5.545 1.028 1.00 0.00 O ATOM 255 CB HIS A 18 0.892 8.128 1.354 1.00 0.00 C ATOM 256 CG HIS A 18 0.695 9.597 1.140 1.00 0.00 C ATOM 257 ND1 HIS A 18 -0.523 10.153 0.808 1.00 0.00 N ATOM 258 CD2 HIS A 18 1.570 10.628 1.209 1.00 0.00 C ATOM 259 CE1 HIS A 18 -0.388 11.462 0.682 1.00 0.00 C ATOM 260 NE2 HIS A 18 0.872 11.774 0.920 1.00 0.00 N ATOM 0 H HIS A 18 -0.741 8.030 -0.463 1.00 0.00 H new ATOM 0 HA HIS A 18 2.061 7.738 -0.415 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.005 7.717 1.836 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.726 7.977 2.040 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.621 10.561 1.447 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.174 12.157 0.428 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.264 12.715 0.893 1.00 0.00 H new ATOM 269 N LEU A 19 0.506 5.024 -0.046 1.00 0.00 N ATOM 270 CA LEU A 19 0.638 3.597 0.225 1.00 0.00 C ATOM 271 C LEU A 19 1.324 2.848 -0.910 1.00 0.00 C ATOM 272 O LEU A 19 1.371 3.307 -2.050 1.00 0.00 O ATOM 273 CB LEU A 19 -0.730 2.975 0.489 1.00 0.00 C ATOM 274 CG LEU A 19 -1.287 3.227 1.888 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.711 3.747 1.816 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.222 1.958 2.725 1.00 0.00 C ATOM 0 H LEU A 19 -0.323 5.281 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 19 1.266 3.505 1.111 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.438 3.362 -0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.662 1.899 0.328 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.672 3.988 2.368 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.087 3.919 2.825 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.729 4.683 1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.341 3.013 1.314 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.623 2.157 3.719 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.811 1.176 2.246 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.186 1.631 2.811 1.00 0.00 H new ATOM 288 N GLY A 20 1.836 1.670 -0.568 1.00 0.00 N ATOM 289 CA GLY A 20 2.507 0.817 -1.531 1.00 0.00 C ATOM 290 C GLY A 20 2.301 -0.648 -1.198 1.00 0.00 C ATOM 291 O GLY A 20 2.609 -1.085 -0.087 1.00 0.00 O ATOM 0 H GLY A 20 1.796 1.286 0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.126 1.023 -2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.573 1.044 -1.542 1.00 0.00 H new ATOM 295 N CYS A 21 1.760 -1.406 -2.144 1.00 0.00 N ATOM 296 CA CYS A 21 1.495 -2.821 -1.929 1.00 0.00 C ATOM 297 C CYS A 21 2.786 -3.630 -1.885 1.00 0.00 C ATOM 298 O CYS A 21 3.783 -3.262 -2.506 1.00 0.00 O ATOM 299 CB CYS A 21 0.573 -3.362 -3.022 1.00 0.00 C ATOM 300 SG CYS A 21 -0.354 -4.859 -2.546 1.00 0.00 S ATOM 0 H CYS A 21 1.496 -1.063 -3.068 1.00 0.00 H new ATOM 0 HA CYS A 21 1.001 -2.922 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.136 -2.583 -3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.169 -3.584 -3.907 1.00 0.00 H new ATOM 305 N LYS A 22 2.758 -4.736 -1.145 1.00 0.00 N ATOM 306 CA LYS A 22 3.926 -5.601 -1.018 1.00 0.00 C ATOM 307 C LYS A 22 3.523 -7.073 -0.990 1.00 0.00 C ATOM 308 O LYS A 22 2.694 -7.487 -0.178 1.00 0.00 O ATOM 309 CB LYS A 22 4.708 -5.252 0.249 1.00 0.00 C ATOM 310 CG LYS A 22 3.823 -4.913 1.437 1.00 0.00 C ATOM 311 CD LYS A 22 4.266 -3.626 2.112 1.00 0.00 C ATOM 312 CE LYS A 22 5.490 -3.847 2.986 1.00 0.00 C ATOM 313 NZ LYS A 22 5.225 -4.829 4.074 1.00 0.00 N ATOM 0 H LYS A 22 1.940 -5.053 -0.625 1.00 0.00 H new ATOM 0 HA LYS A 22 4.560 -5.437 -1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.350 -6.093 0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.362 -4.405 0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.789 -4.814 1.106 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.850 -5.731 2.157 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.490 -2.875 1.354 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.450 -3.233 2.719 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.317 -4.202 2.370 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.801 -2.898 3.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.503 -4.418 4.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.211 -5.061 4.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.775 -5.694 3.902 1.00 0.00 H new ATOM 327 N PHE A 23 4.111 -7.859 -1.887 1.00 0.00 N ATOM 328 CA PHE A 23 3.816 -9.282 -1.976 1.00 0.00 C ATOM 329 C PHE A 23 4.291 -10.025 -0.731 1.00 0.00 C ATOM 330 O PHE A 23 5.378 -10.602 -0.719 1.00 0.00 O ATOM 331 CB PHE A 23 4.471 -9.884 -3.216 1.00 0.00 C ATOM 332 CG PHE A 23 3.486 -10.330 -4.257 1.00 0.00 C ATOM 333 CD1 PHE A 23 2.861 -11.563 -4.155 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.188 -9.518 -5.339 1.00 0.00 C ATOM 335 CE1 PHE A 23 1.954 -11.976 -5.112 1.00 0.00 C ATOM 336 CE2 PHE A 23 2.282 -9.926 -6.299 1.00 0.00 C ATOM 337 CZ PHE A 23 1.665 -11.157 -6.185 1.00 0.00 C ATOM 0 H PHE A 23 4.798 -7.530 -2.565 1.00 0.00 H new ATOM 0 HA PHE A 23 2.734 -9.392 -2.050 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.144 -9.148 -3.656 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.082 -10.736 -2.917 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.085 -12.208 -3.318 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.669 -8.556 -5.433 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.472 -12.938 -5.021 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.056 -9.284 -7.137 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.957 -11.478 -6.935 1.00 0.00 H new ATOM 347 N ARG A 24 3.466 -10.014 0.310 1.00 0.00 N ATOM 348 CA ARG A 24 3.794 -10.692 1.559 1.00 0.00 C ATOM 349 C ARG A 24 2.722 -10.430 2.611 1.00 0.00 C ATOM 350 O ARG A 24 2.319 -11.336 3.341 1.00 0.00 O ATOM 351 CB ARG A 24 5.159 -10.233 2.082 1.00 0.00 C ATOM 352 CG ARG A 24 5.858 -11.271 2.948 1.00 0.00 C ATOM 353 CD ARG A 24 5.808 -10.893 4.420 1.00 0.00 C ATOM 354 NE ARG A 24 5.724 -12.066 5.285 1.00 0.00 N ATOM 355 CZ ARG A 24 6.785 -12.733 5.730 1.00 0.00 C ATOM 356 NH1 ARG A 24 8.006 -12.341 5.391 1.00 0.00 N ATOM 357 NH2 ARG A 24 6.627 -13.789 6.517 1.00 0.00 N ATOM 0 H ARG A 24 2.562 -9.541 0.314 1.00 0.00 H new ATOM 0 HA ARG A 24 3.836 -11.763 1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.800 -9.987 1.235 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.029 -9.318 2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.386 -12.243 2.805 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.896 -11.371 2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.697 -10.317 4.676 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.948 -10.248 4.599 1.00 0.00 H new ATOM 0 HE ARG A 24 4.799 -12.393 5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.132 -11.527 4.789 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.819 -12.853 5.733 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.690 -14.092 6.782 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.443 -14.299 6.857 1.00 0.00 H new ATOM 371 N ASP A 25 2.259 -9.187 2.677 1.00 0.00 N ATOM 372 CA ASP A 25 1.228 -8.806 3.634 1.00 0.00 C ATOM 373 C ASP A 25 -0.151 -8.863 2.983 1.00 0.00 C ATOM 374 O ASP A 25 -1.148 -9.155 3.645 1.00 0.00 O ATOM 375 CB ASP A 25 1.497 -7.403 4.179 1.00 0.00 C ATOM 376 CG ASP A 25 2.647 -7.379 5.170 1.00 0.00 C ATOM 377 OD1 ASP A 25 2.396 -7.581 6.374 1.00 0.00 O ATOM 378 OD2 ASP A 25 3.797 -7.159 4.736 1.00 0.00 O ATOM 0 H ASP A 25 2.581 -8.426 2.079 1.00 0.00 H new ATOM 0 HA ASP A 25 1.251 -9.512 4.464 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.720 -6.731 3.351 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.596 -7.025 4.662 1.00 0.00 H new ATOM 383 N LYS A 26 -0.190 -8.591 1.682 1.00 0.00 N ATOM 384 CA LYS A 26 -1.438 -8.616 0.923 1.00 0.00 C ATOM 385 C LYS A 26 -2.136 -7.260 0.950 1.00 0.00 C ATOM 386 O LYS A 26 -2.882 -6.923 0.029 1.00 0.00 O ATOM 387 CB LYS A 26 -2.373 -9.697 1.468 1.00 0.00 C ATOM 388 CG LYS A 26 -3.236 -10.345 0.398 1.00 0.00 C ATOM 389 CD LYS A 26 -3.450 -11.825 0.672 1.00 0.00 C ATOM 390 CE LYS A 26 -4.604 -12.376 -0.150 1.00 0.00 C ATOM 391 NZ LYS A 26 -4.634 -13.864 -0.137 1.00 0.00 N ATOM 0 H LYS A 26 0.632 -8.350 1.128 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.189 -8.847 -0.113 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.778 -10.467 1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.019 -9.258 2.229 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.201 -9.840 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.764 -10.219 -0.576 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.539 -12.376 0.439 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.651 -11.976 1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.545 -11.991 0.242 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.518 -12.024 -1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.435 -14.200 -0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.746 -14.233 -0.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.742 -14.201 0.841 1.00 0.00 H new ATOM 405 N TYR A 27 -1.895 -6.482 2.001 1.00 0.00 N ATOM 406 CA TYR A 27 -2.512 -5.166 2.122 1.00 0.00 C ATOM 407 C TYR A 27 -1.565 -4.072 1.654 1.00 0.00 C ATOM 408 O TYR A 27 -0.508 -4.346 1.088 1.00 0.00 O ATOM 409 CB TYR A 27 -2.947 -4.897 3.564 1.00 0.00 C ATOM 410 CG TYR A 27 -1.835 -5.039 4.577 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.825 -4.089 4.665 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.800 -6.118 5.450 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.192 -4.212 5.592 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.786 -6.248 6.381 1.00 0.00 C ATOM 415 CZ TYR A 27 0.206 -5.294 6.449 1.00 0.00 C ATOM 416 OH TYR A 27 1.215 -5.420 7.376 1.00 0.00 O ATOM 0 H TYR A 27 -1.282 -6.737 2.775 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.395 -5.158 1.482 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.356 -3.889 3.627 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.752 -5.584 3.824 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.835 -3.240 3.997 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.576 -6.867 5.401 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.971 -3.466 5.646 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.772 -7.094 7.052 1.00 0.00 H new ATOM 0 HH TYR A 27 1.649 -6.292 7.270 1.00 0.00 H new ATOM 426 N CYS A 28 -1.959 -2.829 1.891 1.00 0.00 N ATOM 427 CA CYS A 28 -1.153 -1.682 1.490 1.00 0.00 C ATOM 428 C CYS A 28 -0.465 -1.047 2.692 1.00 0.00 C ATOM 429 O CYS A 28 -1.056 -0.921 3.764 1.00 0.00 O ATOM 430 CB CYS A 28 -2.030 -0.649 0.782 1.00 0.00 C ATOM 431 SG CYS A 28 -3.050 -1.341 -0.558 1.00 0.00 S ATOM 0 H CYS A 28 -2.832 -2.588 2.359 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.382 -2.031 0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.683 -0.177 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.393 0.135 0.372 1.00 0.00 H new ATOM 436 N ALA A 29 0.787 -0.641 2.504 1.00 0.00 N ATOM 437 CA ALA A 29 1.553 -0.013 3.573 1.00 0.00 C ATOM 438 C ALA A 29 2.352 1.170 3.045 1.00 0.00 C ATOM 439 O ALA A 29 2.867 1.134 1.928 1.00 0.00 O ATOM 440 CB ALA A 29 2.478 -1.024 4.230 1.00 0.00 C ATOM 0 H ALA A 29 1.291 -0.736 1.622 1.00 0.00 H new ATOM 0 HA ALA A 29 0.851 0.355 4.321 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.042 -0.538 5.026 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.888 -1.839 4.649 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.169 -1.422 3.487 1.00 0.00 H new ATOM 446 N TRP A 30 2.451 2.218 3.853 1.00 0.00 N ATOM 447 CA TRP A 30 3.187 3.410 3.458 1.00 0.00 C ATOM 448 C TRP A 30 4.446 3.035 2.684 1.00 0.00 C ATOM 449 O TRP A 30 5.051 1.992 2.928 1.00 0.00 O ATOM 450 CB TRP A 30 3.557 4.246 4.682 1.00 0.00 C ATOM 451 CG TRP A 30 2.371 4.732 5.462 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.236 4.727 6.817 1.00 0.00 C ATOM 453 CD2 TRP A 30 1.157 5.288 4.939 1.00 0.00 C ATOM 454 NE1 TRP A 30 1.017 5.249 7.174 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.335 5.599 6.039 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.683 5.556 3.650 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -0.931 6.163 5.890 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.574 6.115 3.504 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.367 6.413 4.618 1.00 0.00 C ATOM 0 H TRP A 30 2.032 2.266 4.782 1.00 0.00 H new ATOM 0 HA TRP A 30 2.542 4.004 2.810 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.193 3.652 5.338 1.00 0.00 H new ATOM 0 HB3 TRP A 30 4.145 5.105 4.360 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.980 4.365 7.511 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.675 5.358 8.129 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.288 5.330 2.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.545 6.394 6.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.950 6.325 2.513 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.344 6.850 4.470 1.00 0.00 H new ATOM 470 N ASP A 31 4.832 3.896 1.751 1.00 0.00 N ATOM 471 CA ASP A 31 6.017 3.663 0.936 1.00 0.00 C ATOM 472 C ASP A 31 6.200 4.776 -0.088 1.00 0.00 C ATOM 473 O ASP A 31 5.820 4.632 -1.250 1.00 0.00 O ATOM 474 CB ASP A 31 5.917 2.315 0.222 1.00 0.00 C ATOM 475 CG ASP A 31 7.000 1.347 0.652 1.00 0.00 C ATOM 476 OD1 ASP A 31 7.901 1.763 1.412 1.00 0.00 O ATOM 477 OD2 ASP A 31 6.949 0.172 0.230 1.00 0.00 O ATOM 0 H ASP A 31 4.340 4.764 1.540 1.00 0.00 H new ATOM 0 HA ASP A 31 6.883 3.653 1.598 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.940 1.874 0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.982 2.472 -0.855 1.00 0.00 H new ATOM 482 N PHE A 32 6.787 5.883 0.351 1.00 0.00 N ATOM 483 CA PHE A 32 7.025 7.025 -0.521 1.00 0.00 C ATOM 484 C PHE A 32 7.596 8.202 0.265 1.00 0.00 C ATOM 485 O PHE A 32 6.852 8.983 0.858 1.00 0.00 O ATOM 486 CB PHE A 32 5.724 7.446 -1.211 1.00 0.00 C ATOM 487 CG PHE A 32 5.937 8.102 -2.544 1.00 0.00 C ATOM 488 CD1 PHE A 32 6.325 9.429 -2.623 1.00 0.00 C ATOM 489 CD2 PHE A 32 5.749 7.392 -3.720 1.00 0.00 C ATOM 490 CE1 PHE A 32 6.520 10.037 -3.847 1.00 0.00 C ATOM 491 CE2 PHE A 32 5.944 7.995 -4.949 1.00 0.00 C ATOM 492 CZ PHE A 32 6.330 9.319 -5.012 1.00 0.00 C ATOM 0 H PHE A 32 7.108 6.013 1.310 1.00 0.00 H new ATOM 0 HA PHE A 32 7.752 6.727 -1.276 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.092 6.568 -1.344 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.183 8.132 -0.560 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.477 9.995 -1.716 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.447 6.356 -3.676 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.821 11.073 -3.894 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.795 7.431 -5.858 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.483 9.793 -5.970 1.00 0.00 H new ATOM 502 N THR A 33 8.922 8.324 0.268 1.00 0.00 N ATOM 503 CA THR A 33 9.584 9.409 0.984 1.00 0.00 C ATOM 504 C THR A 33 10.348 10.318 0.023 1.00 0.00 C ATOM 505 O THR A 33 9.748 11.133 -0.677 1.00 0.00 O ATOM 506 CB THR A 33 10.520 8.847 2.058 1.00 0.00 C ATOM 507 OG1 THR A 33 11.455 7.948 1.489 1.00 0.00 O ATOM 508 CG2 THR A 33 9.787 8.112 3.159 1.00 0.00 C ATOM 0 H THR A 33 9.555 7.687 -0.215 1.00 0.00 H new ATOM 0 HA THR A 33 8.817 10.010 1.472 1.00 0.00 H new ATOM 0 HB THR A 33 11.021 9.714 2.490 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.045 7.602 2.191 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.506 7.738 3.888 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.092 8.793 3.651 1.00 0.00 H new ATOM 0 HG23 THR A 33 9.234 7.275 2.732 1.00 0.00 H new ATOM 516 N PHE A 34 11.668 10.181 -0.006 1.00 0.00 N ATOM 517 CA PHE A 34 12.499 10.999 -0.880 1.00 0.00 C ATOM 518 C PHE A 34 12.451 12.463 -0.452 1.00 0.00 C ATOM 519 O PHE A 34 11.401 13.102 -0.512 1.00 0.00 O ATOM 520 CB PHE A 34 12.036 10.865 -2.332 1.00 0.00 C ATOM 521 CG PHE A 34 12.613 9.671 -3.039 1.00 0.00 C ATOM 522 CD1 PHE A 34 13.933 9.670 -3.460 1.00 0.00 C ATOM 523 CD2 PHE A 34 11.833 8.552 -3.283 1.00 0.00 C ATOM 524 CE1 PHE A 34 14.466 8.575 -4.110 1.00 0.00 C ATOM 525 CE2 PHE A 34 12.361 7.453 -3.936 1.00 0.00 C ATOM 526 CZ PHE A 34 13.679 7.465 -4.350 1.00 0.00 C ATOM 0 H PHE A 34 12.185 9.512 0.565 1.00 0.00 H new ATOM 0 HA PHE A 34 13.527 10.646 -0.802 1.00 0.00 H new ATOM 0 HB2 PHE A 34 10.948 10.799 -2.353 1.00 0.00 H new ATOM 0 HB3 PHE A 34 12.311 11.768 -2.877 1.00 0.00 H new ATOM 0 HD1 PHE A 34 14.552 10.536 -3.278 1.00 0.00 H new ATOM 0 HD2 PHE A 34 10.803 8.538 -2.960 1.00 0.00 H new ATOM 0 HE1 PHE A 34 15.497 8.586 -4.431 1.00 0.00 H new ATOM 0 HE2 PHE A 34 11.744 6.587 -4.122 1.00 0.00 H new ATOM 0 HZ PHE A 34 14.093 6.608 -4.860 1.00 0.00 H new ATOM 536 N SER A 35 13.593 12.988 -0.021 1.00 0.00 N ATOM 537 CA SER A 35 13.675 14.378 0.416 1.00 0.00 C ATOM 538 C SER A 35 14.943 15.040 -0.111 1.00 0.00 C ATOM 539 O SER A 35 15.997 14.908 0.544 1.00 0.00 O ATOM 540 CB SER A 35 13.640 14.458 1.943 1.00 0.00 C ATOM 541 OG SER A 35 12.734 13.512 2.483 1.00 0.00 O ATOM 542 OXT SER A 35 14.871 15.688 -1.176 1.00 0.00 O ATOM 0 H SER A 35 14.472 12.474 0.035 1.00 0.00 H new ATOM 0 HA SER A 35 12.814 14.911 0.012 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.638 14.279 2.343 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.349 15.462 2.251 1.00 0.00 H new ATOM 0 HG SER A 35 12.731 13.583 3.460 1.00 0.00 H new TER 548 SER A 35