USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 HIS :FLIP no HD1:sc= -0.596 F(o=-1.2,f=-0.6) USER MOD Single : A 1 HIS N :NH3+ -179:sc= 0 (180deg=-0.00272) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 63:sc= 0.502 USER MOD Single : A 12 LYS NZ :NH3+ -142:sc= 1.01 (180deg=0.21) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.876 X(o=-0.88,f=-1.1) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0042 F(o=-1.1,f=-0.0042) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -14.856 1.671 -0.175 1.00 3.19 N ATOM 2 CA HIS A 1 -13.954 2.286 0.825 1.00 2.65 C ATOM 3 C HIS A 1 -12.518 1.821 0.590 1.00 2.25 C ATOM 4 O HIS A 1 -11.590 2.625 0.595 1.00 2.59 O ATOM 5 CB HIS A 1 -14.411 1.919 2.244 1.00 3.09 C ATOM 6 CG HIS A 1 -13.991 2.898 3.301 1.00 3.82 C ATOM 7 ND1 HIS A 1 -12.801 3.494 3.540 1.00 4.55 N flip ATOM 8 CD2 HIS A 1 -14.844 3.355 4.285 1.00 4.47 C flip ATOM 9 CE1 HIS A 1 -12.957 4.292 4.646 1.00 5.41 C flip ATOM 10 NE2 HIS A 1 -14.197 4.188 5.074 1.00 5.39 N flip ATOM 0 H1 HIS A 1 -15.828 2.006 -0.018 1.00 3.19 H new ATOM 0 H2 HIS A 1 -14.548 1.938 -1.132 1.00 3.19 H new ATOM 0 H3 HIS A 1 -14.827 0.636 -0.079 1.00 3.19 H new ATOM 0 HA HIS A 1 -13.991 3.370 0.718 1.00 2.65 H new ATOM 0 HB2 HIS A 1 -15.498 1.837 2.253 1.00 3.09 H new ATOM 0 HB3 HIS A 1 -14.015 0.936 2.498 1.00 3.09 H new ATOM 0 HD2 HIS A 1 -15.881 3.073 4.392 1.00 4.47 H new ATOM 0 HE1 HIS A 1 -12.188 4.905 5.092 1.00 5.41 H new ATOM 0 HE2 HIS A 1 -14.591 4.671 5.881 1.00 5.39 H new ATOM 21 N ILE A 2 -12.333 0.523 0.386 1.00 1.94 N ATOM 22 CA ILE A 2 -11.012 -0.018 0.089 1.00 1.74 C ATOM 23 C ILE A 2 -10.799 -0.082 -1.420 1.00 1.32 C ATOM 24 O ILE A 2 -11.243 -1.021 -2.082 1.00 1.66 O ATOM 25 CB ILE A 2 -10.821 -1.425 0.692 1.00 2.25 C ATOM 26 CG1 ILE A 2 -11.045 -1.398 2.209 1.00 2.50 C ATOM 27 CG2 ILE A 2 -9.433 -1.965 0.368 1.00 3.02 C ATOM 28 CD1 ILE A 2 -10.088 -0.485 2.953 1.00 2.80 C ATOM 0 H ILE A 2 -13.078 -0.173 0.420 1.00 1.94 H new ATOM 0 HA ILE A 2 -10.277 0.649 0.540 1.00 1.74 H new ATOM 0 HB ILE A 2 -11.561 -2.090 0.247 1.00 2.25 H new ATOM 0 HG12 ILE A 2 -12.068 -1.079 2.410 1.00 2.50 H new ATOM 0 HG13 ILE A 2 -10.944 -2.411 2.600 1.00 2.50 H new ATOM 0 HG21 ILE A 2 -9.318 -2.958 0.802 1.00 3.02 H new ATOM 0 HG22 ILE A 2 -9.309 -2.025 -0.713 1.00 3.02 H new ATOM 0 HG23 ILE A 2 -8.677 -1.298 0.783 1.00 3.02 H new ATOM 0 HD11 ILE A 2 -10.308 -0.519 4.020 1.00 2.80 H new ATOM 0 HD12 ILE A 2 -9.063 -0.816 2.783 1.00 2.80 H new ATOM 0 HD13 ILE A 2 -10.204 0.537 2.591 1.00 2.80 H new ATOM 40 N LEU A 3 -10.136 0.929 -1.957 1.00 1.06 N ATOM 41 CA LEU A 3 -9.942 1.027 -3.395 1.00 1.17 C ATOM 42 C LEU A 3 -8.642 0.343 -3.818 1.00 0.96 C ATOM 43 O LEU A 3 -8.648 -0.561 -4.656 1.00 1.32 O ATOM 44 CB LEU A 3 -9.941 2.503 -3.823 1.00 1.68 C ATOM 45 CG LEU A 3 -10.411 2.787 -5.261 1.00 2.13 C ATOM 46 CD1 LEU A 3 -9.432 2.243 -6.292 1.00 2.91 C ATOM 47 CD2 LEU A 3 -11.791 2.195 -5.492 1.00 2.44 C ATOM 0 H LEU A 3 -9.724 1.692 -1.420 1.00 1.06 H new ATOM 0 HA LEU A 3 -10.766 0.515 -3.893 1.00 1.17 H new ATOM 0 HB2 LEU A 3 -10.578 3.061 -3.137 1.00 1.68 H new ATOM 0 HB3 LEU A 3 -8.930 2.894 -3.708 1.00 1.68 H new ATOM 0 HG LEU A 3 -10.458 3.869 -5.383 1.00 2.13 H new ATOM 0 HD11 LEU A 3 -9.799 2.463 -7.294 1.00 2.91 H new ATOM 0 HD12 LEU A 3 -8.458 2.711 -6.151 1.00 2.91 H new ATOM 0 HD13 LEU A 3 -9.337 1.164 -6.170 1.00 2.91 H new ATOM 0 HD21 LEU A 3 -12.110 2.404 -6.513 1.00 2.44 H new ATOM 0 HD22 LEU A 3 -11.755 1.117 -5.336 1.00 2.44 H new ATOM 0 HD23 LEU A 3 -12.499 2.639 -4.793 1.00 2.44 H new ATOM 59 N TYR A 4 -7.533 0.766 -3.225 1.00 0.65 N ATOM 60 CA TYR A 4 -6.218 0.277 -3.626 1.00 0.52 C ATOM 61 C TYR A 4 -5.711 -0.813 -2.699 1.00 0.49 C ATOM 62 O TYR A 4 -6.008 -0.823 -1.504 1.00 0.78 O ATOM 63 CB TYR A 4 -5.211 1.423 -3.679 1.00 0.71 C ATOM 64 CG TYR A 4 -5.229 2.148 -4.998 1.00 0.99 C ATOM 65 CD1 TYR A 4 -4.427 1.722 -6.047 1.00 1.14 C ATOM 66 CD2 TYR A 4 -6.056 3.241 -5.206 1.00 1.32 C ATOM 67 CE1 TYR A 4 -4.444 2.367 -7.264 1.00 1.50 C ATOM 68 CE2 TYR A 4 -6.079 3.894 -6.421 1.00 1.64 C ATOM 69 CZ TYR A 4 -5.271 3.453 -7.449 1.00 1.70 C ATOM 70 OH TYR A 4 -5.296 4.099 -8.664 1.00 2.08 O ATOM 0 H TYR A 4 -7.517 1.446 -2.465 1.00 0.65 H new ATOM 0 HA TYR A 4 -6.326 -0.153 -4.622 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.427 2.129 -2.877 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.210 1.031 -3.497 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -3.778 0.870 -5.907 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -6.692 3.587 -4.405 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -3.812 2.023 -8.069 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -6.726 4.746 -6.567 1.00 1.64 H new ATOM 0 HH TYR A 4 -5.933 4.842 -8.626 1.00 2.08 H new ATOM 80 N ALA A 5 -4.943 -1.730 -3.261 1.00 0.32 N ATOM 81 CA ALA A 5 -4.372 -2.816 -2.492 1.00 0.28 C ATOM 82 C ALA A 5 -2.891 -2.981 -2.797 1.00 0.24 C ATOM 83 O ALA A 5 -2.471 -2.944 -3.958 1.00 0.35 O ATOM 84 CB ALA A 5 -5.120 -4.110 -2.768 1.00 0.33 C ATOM 0 H ALA A 5 -4.701 -1.742 -4.252 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.473 -2.573 -1.434 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.679 -4.917 -2.183 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.167 -3.991 -2.491 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.051 -4.351 -3.829 1.00 0.33 H new ATOM 90 N CYS A 6 -2.108 -3.143 -1.744 1.00 0.18 N ATOM 91 CA CYS A 6 -0.682 -3.381 -1.875 1.00 0.19 C ATOM 92 C CYS A 6 -0.440 -4.865 -2.119 1.00 0.20 C ATOM 93 O CYS A 6 -0.751 -5.703 -1.266 1.00 0.24 O ATOM 94 CB CYS A 6 0.048 -2.921 -0.612 1.00 0.22 C ATOM 95 SG CYS A 6 1.848 -3.072 -0.677 1.00 0.37 S ATOM 0 H CYS A 6 -2.441 -3.113 -0.780 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.295 -2.811 -2.720 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.208 -1.879 -0.421 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.320 -3.500 0.235 1.00 0.22 H new ATOM 100 N ASP A 7 0.107 -5.190 -3.282 1.00 0.36 N ATOM 101 CA ASP A 7 0.315 -6.582 -3.663 1.00 0.49 C ATOM 102 C ASP A 7 1.438 -7.196 -2.840 1.00 0.48 C ATOM 103 O ASP A 7 2.134 -6.488 -2.114 1.00 0.45 O ATOM 104 CB ASP A 7 0.619 -6.708 -5.160 1.00 0.69 C ATOM 105 CG ASP A 7 1.961 -6.117 -5.543 1.00 1.30 C ATOM 106 OD1 ASP A 7 2.950 -6.881 -5.633 1.00 1.65 O ATOM 107 OD2 ASP A 7 2.027 -4.888 -5.767 1.00 2.05 O ATOM 0 H ASP A 7 0.415 -4.511 -3.978 1.00 0.36 H new ATOM 0 HA ASP A 7 -0.607 -7.127 -3.460 1.00 0.49 H new ATOM 0 HB2 ASP A 7 0.598 -7.761 -5.442 1.00 0.69 H new ATOM 0 HB3 ASP A 7 -0.167 -6.210 -5.728 1.00 0.69 H new ATOM 112 N SER A 8 1.580 -8.517 -2.945 1.00 0.58 N ATOM 113 CA SER A 8 2.572 -9.284 -2.190 1.00 0.64 C ATOM 114 C SER A 8 2.148 -9.469 -0.729 1.00 0.68 C ATOM 115 O SER A 8 2.078 -10.593 -0.235 1.00 1.11 O ATOM 116 CB SER A 8 3.959 -8.633 -2.268 1.00 0.69 C ATOM 117 OG SER A 8 4.364 -8.464 -3.617 1.00 1.41 O ATOM 0 H SER A 8 1.005 -9.091 -3.562 1.00 0.58 H new ATOM 0 HA SER A 8 2.632 -10.270 -2.651 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.940 -7.666 -1.766 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.685 -9.251 -1.741 1.00 0.69 H new ATOM 0 HG SER A 8 3.746 -7.853 -4.070 1.00 1.41 H new ATOM 123 N CYS A 9 1.849 -8.370 -0.056 1.00 0.36 N ATOM 124 CA CYS A 9 1.490 -8.404 1.360 1.00 0.38 C ATOM 125 C CYS A 9 -0.029 -8.411 1.557 1.00 0.37 C ATOM 126 O CYS A 9 -0.530 -8.837 2.602 1.00 0.49 O ATOM 127 CB CYS A 9 2.131 -7.207 2.054 1.00 0.39 C ATOM 128 SG CYS A 9 3.027 -6.167 0.895 1.00 0.72 S ATOM 0 H CYS A 9 1.847 -7.436 -0.467 1.00 0.36 H new ATOM 0 HA CYS A 9 1.864 -9.327 1.803 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.359 -6.618 2.550 1.00 0.39 H new ATOM 0 HB3 CYS A 9 2.812 -7.558 2.829 1.00 0.39 H new ATOM 133 N GLY A 10 -0.748 -7.935 0.541 1.00 0.32 N ATOM 134 CA GLY A 10 -2.202 -7.975 0.554 1.00 0.34 C ATOM 135 C GLY A 10 -2.815 -6.881 1.403 1.00 0.34 C ATOM 136 O GLY A 10 -3.858 -7.082 2.025 1.00 0.62 O ATOM 0 H GLY A 10 -0.344 -7.519 -0.298 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.572 -7.885 -0.467 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.530 -8.945 0.928 1.00 0.34 H new ATOM 140 N ASP A 11 -2.179 -5.718 1.414 1.00 0.17 N ATOM 141 CA ASP A 11 -2.616 -4.612 2.265 1.00 0.23 C ATOM 142 C ASP A 11 -3.819 -3.904 1.652 1.00 0.26 C ATOM 143 O ASP A 11 -3.802 -3.545 0.474 1.00 0.47 O ATOM 144 CB ASP A 11 -1.476 -3.610 2.464 1.00 0.33 C ATOM 145 CG ASP A 11 -0.168 -4.266 2.844 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.019 -4.590 4.036 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.698 -4.442 1.949 1.00 1.24 O ATOM 0 H ASP A 11 -1.358 -5.512 0.844 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.904 -5.023 3.233 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.336 -3.041 1.545 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.757 -2.898 3.240 1.00 0.33 H new ATOM 152 N LYS A 12 -4.852 -3.691 2.458 1.00 0.30 N ATOM 153 CA LYS A 12 -6.083 -3.070 1.981 1.00 0.35 C ATOM 154 C LYS A 12 -6.115 -1.588 2.352 1.00 0.28 C ATOM 155 O LYS A 12 -6.367 -1.234 3.505 1.00 0.34 O ATOM 156 CB LYS A 12 -7.306 -3.772 2.585 1.00 0.52 C ATOM 157 CG LYS A 12 -7.327 -5.280 2.385 1.00 0.84 C ATOM 158 CD LYS A 12 -7.315 -5.654 0.912 1.00 1.06 C ATOM 159 CE LYS A 12 -7.520 -7.147 0.713 1.00 1.53 C ATOM 160 NZ LYS A 12 -6.452 -7.960 1.362 1.00 2.22 N ATOM 0 H LYS A 12 -4.862 -3.940 3.447 1.00 0.30 H new ATOM 0 HA LYS A 12 -6.112 -3.168 0.896 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.341 -3.559 3.653 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -8.208 -3.347 2.145 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.463 -5.724 2.880 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -8.216 -5.697 2.859 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -8.099 -5.106 0.390 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.366 -5.354 0.467 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -8.489 -7.435 1.120 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -7.543 -7.369 -0.354 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.219 -8.773 0.757 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -5.603 -7.374 1.497 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -6.788 -8.301 2.286 1.00 2.22 H new ATOM 174 N PHE A 13 -5.847 -0.724 1.382 1.00 0.25 N ATOM 175 CA PHE A 13 -5.793 0.705 1.644 1.00 0.25 C ATOM 176 C PHE A 13 -7.040 1.438 1.180 1.00 0.26 C ATOM 177 O PHE A 13 -7.539 1.235 0.069 1.00 0.41 O ATOM 178 CB PHE A 13 -4.549 1.324 1.016 1.00 0.32 C ATOM 179 CG PHE A 13 -3.317 1.064 1.824 1.00 0.34 C ATOM 180 CD1 PHE A 13 -2.904 1.974 2.782 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.589 -0.095 1.645 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.784 1.730 3.548 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.464 -0.343 2.403 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.063 0.569 3.358 1.00 0.44 C ATOM 0 H PHE A 13 -5.665 -0.987 0.413 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.742 0.819 2.727 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.414 0.923 0.012 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.693 2.399 0.913 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.465 2.885 2.931 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.904 -0.815 0.904 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.472 2.445 4.294 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.898 -1.250 2.250 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.185 0.374 3.956 1.00 0.44 H new ATOM 194 N LEU A 14 -7.522 2.313 2.048 1.00 0.28 N ATOM 195 CA LEU A 14 -8.662 3.168 1.749 1.00 0.37 C ATOM 196 C LEU A 14 -8.190 4.490 1.150 1.00 0.33 C ATOM 197 O LEU A 14 -8.975 5.417 0.943 1.00 0.52 O ATOM 198 CB LEU A 14 -9.488 3.402 3.025 1.00 0.57 C ATOM 199 CG LEU A 14 -8.693 3.753 4.293 1.00 1.15 C ATOM 200 CD1 LEU A 14 -8.210 5.197 4.274 1.00 1.91 C ATOM 201 CD2 LEU A 14 -9.529 3.487 5.537 1.00 1.81 C ATOM 0 H LEU A 14 -7.134 2.451 2.981 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.297 2.675 1.014 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -10.197 4.207 2.831 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.072 2.504 3.225 1.00 0.57 H new ATOM 0 HG LEU A 14 -7.812 3.112 4.317 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -7.652 5.406 5.187 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -7.564 5.353 3.410 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -9.068 5.867 4.211 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -8.951 3.741 6.425 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -10.432 4.096 5.506 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -9.804 2.433 5.572 1.00 1.81 H new ATOM 213 N ASP A 15 -6.899 4.550 0.869 1.00 0.32 N ATOM 214 CA ASP A 15 -6.259 5.749 0.354 1.00 0.36 C ATOM 215 C ASP A 15 -5.217 5.341 -0.683 1.00 0.23 C ATOM 216 O ASP A 15 -4.587 4.291 -0.547 1.00 0.25 O ATOM 217 CB ASP A 15 -5.600 6.511 1.511 1.00 0.58 C ATOM 218 CG ASP A 15 -5.084 7.875 1.103 1.00 1.13 C ATOM 219 OD1 ASP A 15 -5.695 8.891 1.494 1.00 1.54 O ATOM 220 OD2 ASP A 15 -4.065 7.943 0.398 1.00 2.03 O ATOM 0 H ASP A 15 -6.262 3.763 0.993 1.00 0.32 H new ATOM 0 HA ASP A 15 -6.995 6.401 -0.116 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.322 6.629 2.319 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -4.774 5.919 1.905 1.00 0.58 H new ATOM 225 N ALA A 16 -5.042 6.160 -1.718 1.00 0.25 N ATOM 226 CA ALA A 16 -4.163 5.811 -2.829 1.00 0.28 C ATOM 227 C ALA A 16 -2.779 6.354 -2.558 1.00 0.21 C ATOM 228 O ALA A 16 -1.770 5.679 -2.741 1.00 0.23 O ATOM 229 CB ALA A 16 -4.707 6.370 -4.135 1.00 0.45 C ATOM 0 H ALA A 16 -5.497 7.068 -1.809 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.113 4.726 -2.921 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -4.039 6.100 -4.953 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.697 5.955 -4.324 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.775 7.456 -4.066 1.00 0.45 H new ATOM 235 N ASN A 17 -2.766 7.584 -2.098 1.00 0.22 N ATOM 236 CA ASN A 17 -1.556 8.272 -1.695 1.00 0.28 C ATOM 237 C ASN A 17 -0.802 7.451 -0.647 1.00 0.24 C ATOM 238 O ASN A 17 0.402 7.221 -0.764 1.00 0.28 O ATOM 239 CB ASN A 17 -1.968 9.629 -1.128 1.00 0.39 C ATOM 240 CG ASN A 17 -0.821 10.428 -0.544 1.00 0.59 C ATOM 241 OD1 ASN A 17 0.322 10.339 -0.996 1.00 1.06 O ATOM 242 ND2 ASN A 17 -1.126 11.235 0.462 1.00 1.45 N ATOM 0 H ASN A 17 -3.610 8.147 -1.991 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.887 8.406 -2.545 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.439 10.214 -1.918 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.720 9.475 -0.355 1.00 0.39 H new ATOM 0 HD21 ASN A 17 -0.402 11.811 0.891 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -2.085 11.280 0.807 1.00 1.45 H new ATOM 249 N SER A 18 -1.530 6.988 0.358 1.00 0.20 N ATOM 250 CA SER A 18 -0.948 6.177 1.423 1.00 0.20 C ATOM 251 C SER A 18 -0.607 4.776 0.923 1.00 0.17 C ATOM 252 O SER A 18 0.252 4.103 1.488 1.00 0.24 O ATOM 253 CB SER A 18 -1.911 6.088 2.609 1.00 0.26 C ATOM 254 OG SER A 18 -2.219 7.376 3.118 1.00 1.05 O ATOM 0 H SER A 18 -2.530 7.160 0.461 1.00 0.20 H new ATOM 0 HA SER A 18 -0.026 6.659 1.747 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.828 5.588 2.299 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.467 5.480 3.397 1.00 0.26 H new ATOM 0 HG SER A 18 -2.837 7.290 3.874 1.00 1.05 H new ATOM 260 N LEU A 19 -1.275 4.350 -0.136 1.00 0.15 N ATOM 261 CA LEU A 19 -1.009 3.049 -0.736 1.00 0.16 C ATOM 262 C LEU A 19 0.312 3.089 -1.486 1.00 0.13 C ATOM 263 O LEU A 19 1.227 2.327 -1.187 1.00 0.13 O ATOM 264 CB LEU A 19 -2.156 2.657 -1.678 1.00 0.25 C ATOM 265 CG LEU A 19 -2.045 1.294 -2.385 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.300 1.412 -3.704 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.375 0.258 -1.490 1.00 0.87 C ATOM 0 H LEU A 19 -2.008 4.886 -0.601 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.941 2.298 0.051 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.083 2.667 -1.105 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.245 3.429 -2.442 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.060 0.959 -2.596 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.240 0.432 -4.177 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.831 2.100 -4.362 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.294 1.789 -3.521 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.312 -0.693 -2.019 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.372 0.596 -1.230 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -1.961 0.129 -0.580 1.00 0.87 H new ATOM 279 N ALA A 20 0.399 3.982 -2.459 1.00 0.17 N ATOM 280 CA ALA A 20 1.609 4.148 -3.259 1.00 0.20 C ATOM 281 C ALA A 20 2.828 4.445 -2.390 1.00 0.17 C ATOM 282 O ALA A 20 3.924 3.972 -2.677 1.00 0.20 O ATOM 283 CB ALA A 20 1.414 5.245 -4.292 1.00 0.26 C ATOM 0 H ALA A 20 -0.361 4.611 -2.718 1.00 0.17 H new ATOM 0 HA ALA A 20 1.795 3.205 -3.773 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.325 5.357 -4.880 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.586 4.982 -4.951 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.191 6.185 -3.787 1.00 0.26 H new ATOM 289 N GLN A 21 2.645 5.218 -1.323 1.00 0.16 N ATOM 290 CA GLN A 21 3.750 5.508 -0.416 1.00 0.18 C ATOM 291 C GLN A 21 4.111 4.255 0.382 1.00 0.13 C ATOM 292 O GLN A 21 5.250 4.078 0.803 1.00 0.15 O ATOM 293 CB GLN A 21 3.406 6.655 0.539 1.00 0.25 C ATOM 294 CG GLN A 21 2.661 6.210 1.785 1.00 0.27 C ATOM 295 CD GLN A 21 2.473 7.328 2.791 1.00 0.60 C ATOM 296 OE1 GLN A 21 3.257 8.275 2.848 1.00 1.29 O ATOM 297 NE2 GLN A 21 1.446 7.208 3.613 1.00 1.31 N ATOM 0 H GLN A 21 1.756 5.649 -1.068 1.00 0.16 H new ATOM 0 HA GLN A 21 4.605 5.817 -1.017 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.327 7.156 0.837 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.801 7.389 0.007 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.685 5.818 1.498 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.207 5.392 2.256 1.00 0.27 H new ATOM 0 HE21 GLN A 21 0.819 6.407 3.533 1.00 1.31 H new ATOM 0 HE22 GLN A 21 1.280 7.916 4.328 1.00 1.31 H new ATOM 306 N HIS A 22 3.131 3.379 0.556 1.00 0.10 N ATOM 307 CA HIS A 22 3.322 2.140 1.294 1.00 0.10 C ATOM 308 C HIS A 22 4.130 1.154 0.464 1.00 0.10 C ATOM 309 O HIS A 22 4.996 0.460 0.977 1.00 0.12 O ATOM 310 CB HIS A 22 1.964 1.546 1.685 1.00 0.12 C ATOM 311 CG HIS A 22 2.033 0.143 2.198 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.257 -0.190 3.510 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.900 -1.025 1.532 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.260 -1.524 3.600 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.044 -2.085 2.417 1.00 0.21 N ATOM 0 H HIS A 22 2.187 3.507 0.192 1.00 0.10 H new ATOM 0 HA HIS A 22 3.878 2.351 2.207 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.510 2.178 2.448 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.305 1.571 0.817 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.396 0.464 4.280 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.711 -1.120 0.473 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.418 -2.073 4.516 1.00 0.21 H new ATOM 323 N VAL A 23 3.862 1.099 -0.826 1.00 0.13 N ATOM 324 CA VAL A 23 4.662 0.260 -1.709 1.00 0.18 C ATOM 325 C VAL A 23 6.093 0.789 -1.764 1.00 0.19 C ATOM 326 O VAL A 23 7.025 0.079 -2.140 1.00 0.23 O ATOM 327 CB VAL A 23 4.082 0.149 -3.136 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.724 -1.292 -3.449 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.863 1.025 -3.318 1.00 0.21 C ATOM 0 H VAL A 23 3.110 1.614 -1.284 1.00 0.13 H new ATOM 0 HA VAL A 23 4.647 -0.746 -1.290 1.00 0.18 H new ATOM 0 HB VAL A 23 4.852 0.494 -3.826 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.316 -1.355 -4.458 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.618 -1.912 -3.379 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.980 -1.646 -2.735 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.486 0.917 -4.335 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.090 0.724 -2.611 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.133 2.066 -3.139 1.00 0.21 H new ATOM 339 N ARG A 24 6.251 2.045 -1.360 1.00 0.18 N ATOM 340 CA ARG A 24 7.562 2.661 -1.246 1.00 0.21 C ATOM 341 C ARG A 24 8.237 2.247 0.049 1.00 0.18 C ATOM 342 O ARG A 24 9.432 1.956 0.055 1.00 0.22 O ATOM 343 CB ARG A 24 7.448 4.177 -1.292 1.00 0.26 C ATOM 344 CG ARG A 24 6.873 4.681 -2.604 1.00 0.33 C ATOM 345 CD ARG A 24 6.659 6.184 -2.605 1.00 0.85 C ATOM 346 NE ARG A 24 5.911 6.607 -3.788 1.00 1.65 N ATOM 347 CZ ARG A 24 5.010 7.589 -3.796 1.00 2.54 C ATOM 348 NH1 ARG A 24 4.835 8.353 -2.725 1.00 2.86 N ATOM 349 NH2 ARG A 24 4.304 7.831 -4.891 1.00 3.52 N ATOM 0 H ARG A 24 5.477 2.659 -1.105 1.00 0.18 H new ATOM 0 HA ARG A 24 8.165 2.321 -2.088 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.817 4.515 -0.470 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.434 4.616 -1.139 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.545 4.412 -3.419 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.923 4.182 -2.797 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.119 6.478 -1.705 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.623 6.692 -2.579 1.00 0.85 H new ATOM 0 HE ARG A 24 6.091 6.118 -4.665 1.00 1.65 H new ATOM 0 HH11 ARG A 24 5.393 8.191 -1.886 1.00 2.86 H new ATOM 0 HH12 ARG A 24 4.143 9.102 -2.741 1.00 2.86 H new ATOM 0 HH21 ARG A 24 4.450 7.266 -5.727 1.00 3.52 H new ATOM 0 HH22 ARG A 24 3.614 8.582 -4.897 1.00 3.52 H new ATOM 363 N ILE A 25 7.475 2.215 1.152 1.00 0.16 N ATOM 364 CA ILE A 25 8.053 1.838 2.439 1.00 0.21 C ATOM 365 C ILE A 25 8.646 0.429 2.372 1.00 0.25 C ATOM 366 O ILE A 25 9.527 0.076 3.153 1.00 0.35 O ATOM 367 CB ILE A 25 7.052 1.902 3.626 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.055 0.740 3.575 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.326 3.241 3.641 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.277 0.539 4.855 1.00 0.32 C ATOM 0 H ILE A 25 6.481 2.441 1.176 1.00 0.16 H new ATOM 0 HA ILE A 25 8.830 2.578 2.631 1.00 0.21 H new ATOM 0 HB ILE A 25 7.620 1.809 4.552 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.353 0.913 2.759 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.595 -0.178 3.342 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.629 3.268 4.479 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.052 4.047 3.747 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.777 3.367 2.708 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.594 -0.302 4.737 1.00 0.32 H new ATOM 0 HD12 ILE A 25 5.968 0.333 5.672 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.707 1.441 5.080 1.00 0.32 H new ATOM 382 N HIS A 26 8.153 -0.367 1.426 1.00 0.25 N ATOM 383 CA HIS A 26 8.650 -1.724 1.222 1.00 0.34 C ATOM 384 C HIS A 26 10.062 -1.717 0.656 1.00 0.49 C ATOM 385 O HIS A 26 10.860 -2.613 0.930 1.00 0.65 O ATOM 386 CB HIS A 26 7.706 -2.509 0.307 1.00 0.34 C ATOM 387 CG HIS A 26 6.455 -2.925 1.004 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.451 -3.770 2.089 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.158 -2.563 0.801 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.189 -3.892 2.509 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.373 -3.178 1.772 1.00 0.40 N ATOM 0 H HIS A 26 7.407 -0.093 0.787 1.00 0.25 H new ATOM 0 HA HIS A 26 8.684 -2.218 2.193 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.451 -1.897 -0.558 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.221 -3.393 -0.069 1.00 0.34 H new ATOM 0 HD1 HIS A 26 7.267 -4.223 2.500 1.00 0.32 H new ATOM 0 HD2 HIS A 26 4.799 -1.910 0.019 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.881 -4.500 3.347 1.00 0.36 H new ATOM 399 N THR A 27 10.372 -0.696 -0.123 1.00 0.63 N ATOM 400 CA THR A 27 11.712 -0.527 -0.645 1.00 0.86 C ATOM 401 C THR A 27 12.584 0.123 0.420 1.00 1.02 C ATOM 402 O THR A 27 13.706 -0.315 0.680 1.00 1.20 O ATOM 403 CB THR A 27 11.700 0.339 -1.916 1.00 1.16 C ATOM 404 OG1 THR A 27 10.717 -0.166 -2.835 1.00 1.78 O ATOM 405 CG2 THR A 27 13.065 0.347 -2.586 1.00 1.94 C ATOM 0 H THR A 27 9.712 0.028 -0.407 1.00 0.63 H new ATOM 0 HA THR A 27 12.116 -1.505 -0.907 1.00 0.86 H new ATOM 0 HB THR A 27 11.451 1.361 -1.631 1.00 1.16 H new ATOM 0 HG1 THR A 27 10.710 0.388 -3.643 1.00 1.78 H new ATOM 0 HG21 THR A 27 13.027 0.967 -3.482 1.00 1.94 H new ATOM 0 HG22 THR A 27 13.806 0.751 -1.896 1.00 1.94 H new ATOM 0 HG23 THR A 27 13.341 -0.671 -2.861 1.00 1.94 H new ATOM 413 N ALA A 28 12.034 1.154 1.046 1.00 1.23 N ATOM 414 CA ALA A 28 12.681 1.844 2.148 1.00 1.60 C ATOM 415 C ALA A 28 11.708 2.844 2.756 1.00 2.16 C ATOM 416 O ALA A 28 11.061 2.560 3.765 1.00 2.81 O ATOM 417 CB ALA A 28 13.953 2.542 1.681 1.00 2.17 C ATOM 0 H ALA A 28 11.121 1.536 0.800 1.00 1.23 H new ATOM 0 HA ALA A 28 12.966 1.115 2.906 1.00 1.60 H new ATOM 0 HB1 ALA A 28 14.419 3.051 2.524 1.00 2.17 H new ATOM 0 HB2 ALA A 28 14.645 1.804 1.275 1.00 2.17 H new ATOM 0 HB3 ALA A 28 13.706 3.270 0.909 1.00 2.17 H new ATOM 423 N GLN A 29 11.596 3.992 2.100 1.00 2.71 N ATOM 424 CA GLN A 29 10.644 5.036 2.458 1.00 3.78 C ATOM 425 C GLN A 29 10.889 6.244 1.566 1.00 4.53 C ATOM 426 O GLN A 29 10.202 6.365 0.533 1.00 5.09 O ATOM 427 CB GLN A 29 10.754 5.441 3.930 1.00 4.25 C ATOM 428 CG GLN A 29 9.610 6.330 4.395 1.00 4.90 C ATOM 429 CD GLN A 29 9.725 6.728 5.853 1.00 5.67 C ATOM 430 OE1 GLN A 29 10.949 6.841 6.341 1.00 6.36 O flip ATOM 431 NE2 GLN A 29 8.721 6.937 6.537 1.00 5.91 N flip ATOM 432 OXT GLN A 29 11.800 7.040 1.876 1.00 4.97 O ATOM 0 H GLN A 29 12.173 4.228 1.292 1.00 2.71 H new ATOM 0 HA GLN A 29 9.637 4.647 2.310 1.00 3.78 H new ATOM 0 HB2 GLN A 29 10.781 4.542 4.546 1.00 4.25 H new ATOM 0 HB3 GLN A 29 11.698 5.963 4.087 1.00 4.25 H new ATOM 0 HG2 GLN A 29 9.583 7.229 3.780 1.00 4.90 H new ATOM 0 HG3 GLN A 29 8.666 5.809 4.240 1.00 4.90 H new ATOM 0 HE21 GLN A 29 7.793 6.839 6.124 1.00 5.91 H new ATOM 0 HE22 GLN A 29 8.818 7.208 7.516 1.00 5.91 H new TER 441 GLN A 29 HETATM 442 ZN ZN A 101 2.575 -3.953 1.337 1.00 0.34 ZN