USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 184 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 19 HIS HD1 : A 19 HIS ND1 : A 26 ZNZN :(H bumps) USER MOD Set 1.1: A 1 ALA N :NH3+ -119:sc= 1.7 (180deg=0.332) USER MOD Set 1.2: A 4 TYR OH : rot 0:sc= -0.0391 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -4.71! C(o=-4.7!,f=-11!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -10.7! C(o=-11!,f=-11!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.832 4.461 3.493 1.00 0.00 N ATOM 2 CA ALA A 1 -1.793 3.169 4.225 1.00 0.00 C ATOM 3 C ALA A 1 -2.468 2.064 3.418 1.00 0.00 C ATOM 4 O ALA A 1 -2.754 2.232 2.233 1.00 0.00 O ATOM 5 CB ALA A 1 -2.461 3.313 5.584 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.861 4.786 3.310 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.330 4.333 2.589 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.332 5.170 4.067 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.749 2.893 4.373 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.425 2.359 6.110 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.937 4.069 6.169 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.500 3.614 5.449 1.00 0.00 H new ATOM 13 N VAL A 2 -2.720 0.933 4.069 1.00 0.00 N ATOM 14 CA VAL A 2 -3.362 -0.199 3.413 1.00 0.00 C ATOM 15 C VAL A 2 -4.872 -0.176 3.633 1.00 0.00 C ATOM 16 O VAL A 2 -5.637 -0.664 2.801 1.00 0.00 O ATOM 17 CB VAL A 2 -2.794 -1.540 3.924 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.045 -1.697 5.416 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.392 -2.705 3.149 1.00 0.00 C ATOM 0 H VAL A 2 -2.489 0.777 5.050 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.154 -0.110 2.347 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.716 -1.540 3.761 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.637 -2.649 5.755 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.561 -0.882 5.954 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.117 -1.673 5.609 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.979 -3.642 3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.475 -2.709 3.276 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.151 -2.600 2.091 1.00 0.00 H new ATOM 29 N TYR A 3 -5.293 0.396 4.756 1.00 0.00 N ATOM 30 CA TYR A 3 -6.711 0.486 5.083 1.00 0.00 C ATOM 31 C TYR A 3 -7.472 1.245 4.001 1.00 0.00 C ATOM 32 O TYR A 3 -8.650 0.984 3.757 1.00 0.00 O ATOM 33 CB TYR A 3 -6.902 1.174 6.436 1.00 0.00 C ATOM 34 CG TYR A 3 -6.891 0.221 7.609 1.00 0.00 C ATOM 35 CD1 TYR A 3 -7.939 -0.666 7.817 1.00 0.00 C ATOM 36 CD2 TYR A 3 -5.832 0.208 8.508 1.00 0.00 C ATOM 37 CE1 TYR A 3 -7.933 -1.539 8.889 1.00 0.00 C ATOM 38 CE2 TYR A 3 -5.818 -0.662 9.582 1.00 0.00 C ATOM 39 CZ TYR A 3 -6.870 -1.533 9.768 1.00 0.00 C ATOM 40 OH TYR A 3 -6.860 -2.400 10.836 1.00 0.00 O ATOM 0 H TYR A 3 -4.672 0.804 5.455 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.110 -0.527 5.139 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.113 1.913 6.572 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.848 1.716 6.428 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.772 -0.674 7.130 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.006 0.889 8.365 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.756 -2.222 9.037 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.987 -0.659 10.272 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.040 -2.268 11.357 1.00 0.00 H new ATOM 50 N TYR A 4 -6.789 2.182 3.352 1.00 0.00 N ATOM 51 CA TYR A 4 -7.401 2.978 2.294 1.00 0.00 C ATOM 52 C TYR A 4 -6.582 2.904 1.006 1.00 0.00 C ATOM 53 O TYR A 4 -6.669 3.789 0.154 1.00 0.00 O ATOM 54 CB TYR A 4 -7.544 4.436 2.737 1.00 0.00 C ATOM 55 CG TYR A 4 -6.326 4.978 3.450 1.00 0.00 C ATOM 56 CD1 TYR A 4 -6.004 4.559 4.734 1.00 0.00 C ATOM 57 CD2 TYR A 4 -5.497 5.910 2.838 1.00 0.00 C ATOM 58 CE1 TYR A 4 -4.892 5.053 5.389 1.00 0.00 C ATOM 59 CE2 TYR A 4 -4.383 6.409 3.485 1.00 0.00 C ATOM 60 CZ TYR A 4 -4.085 5.977 4.761 1.00 0.00 C ATOM 61 OH TYR A 4 -2.977 6.471 5.409 1.00 0.00 O ATOM 0 H TYR A 4 -5.812 2.409 3.540 1.00 0.00 H new ATOM 0 HA TYR A 4 -8.391 2.566 2.097 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.747 5.054 1.862 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -8.408 4.523 3.396 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.633 3.835 5.229 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -5.727 6.250 1.839 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.657 4.717 6.388 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.749 7.133 2.995 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.910 6.065 6.299 1.00 0.00 H new ATOM 71 N CYS A 5 -5.793 1.842 0.867 1.00 0.00 N ATOM 72 CA CYS A 5 -4.967 1.656 -0.321 1.00 0.00 C ATOM 73 C CYS A 5 -5.845 1.532 -1.565 1.00 0.00 C ATOM 74 O CYS A 5 -6.299 0.441 -1.910 1.00 0.00 O ATOM 75 CB CYS A 5 -4.079 0.414 -0.156 1.00 0.00 C ATOM 76 SG CYS A 5 -3.420 -0.269 -1.715 1.00 0.00 S ATOM 0 H CYS A 5 -5.709 1.099 1.561 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.324 2.527 -0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.243 0.667 0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.654 -0.362 0.350 1.00 0.00 H new ATOM 81 N ILE A 6 -6.083 2.658 -2.229 1.00 0.00 N ATOM 82 CA ILE A 6 -6.910 2.682 -3.430 1.00 0.00 C ATOM 83 C ILE A 6 -6.363 1.742 -4.501 1.00 0.00 C ATOM 84 O ILE A 6 -7.120 1.019 -5.148 1.00 0.00 O ATOM 85 CB ILE A 6 -7.009 4.104 -4.016 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.613 4.674 -4.272 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.795 5.009 -3.079 1.00 0.00 C ATOM 88 CD1 ILE A 6 -5.107 4.426 -5.677 1.00 0.00 C ATOM 0 H ILE A 6 -5.714 3.568 -1.955 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.904 2.347 -3.132 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.538 4.052 -4.968 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.628 5.748 -4.084 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.914 4.235 -3.560 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.856 6.010 -3.506 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.800 4.609 -2.945 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.292 5.057 -2.113 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.112 4.857 -5.787 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.060 3.353 -5.863 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.784 4.889 -6.395 1.00 0.00 H new ATOM 100 N LEU A 7 -5.046 1.758 -4.682 1.00 0.00 N ATOM 101 CA LEU A 7 -4.399 0.906 -5.676 1.00 0.00 C ATOM 102 C LEU A 7 -4.793 -0.558 -5.486 1.00 0.00 C ATOM 103 O LEU A 7 -4.358 -1.205 -4.532 1.00 0.00 O ATOM 104 CB LEU A 7 -2.879 1.051 -5.587 1.00 0.00 C ATOM 105 CG LEU A 7 -2.132 0.891 -6.912 1.00 0.00 C ATOM 106 CD1 LEU A 7 -0.772 1.568 -6.843 1.00 0.00 C ATOM 107 CD2 LEU A 7 -1.979 -0.580 -7.266 1.00 0.00 C ATOM 0 H LEU A 7 -4.406 2.351 -4.154 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.734 1.226 -6.663 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.647 2.033 -5.174 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.500 0.311 -4.883 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.717 1.373 -7.696 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.255 1.444 -7.795 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.904 2.630 -6.638 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.180 1.116 -6.047 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.445 -0.673 -8.212 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.418 -1.087 -6.481 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.965 -1.036 -7.359 1.00 0.00 H new ATOM 119 N PRO A 8 -5.627 -1.106 -6.391 1.00 0.00 N ATOM 120 CA PRO A 8 -6.073 -2.500 -6.308 1.00 0.00 C ATOM 121 C PRO A 8 -4.960 -3.486 -6.647 1.00 0.00 C ATOM 122 O PRO A 8 -4.427 -3.480 -7.756 1.00 0.00 O ATOM 123 CB PRO A 8 -7.189 -2.577 -7.349 1.00 0.00 C ATOM 124 CG PRO A 8 -6.851 -1.520 -8.342 1.00 0.00 C ATOM 125 CD PRO A 8 -6.198 -0.413 -7.562 1.00 0.00 C ATOM 0 HA PRO A 8 -6.392 -2.767 -5.300 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.228 -3.561 -7.816 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.165 -2.399 -6.898 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.179 -1.906 -9.109 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.746 -1.163 -8.852 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.427 0.089 -8.147 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.919 0.348 -7.265 1.00 0.00 H new ATOM 133 N LYS A 9 -4.615 -4.334 -5.683 1.00 0.00 N ATOM 134 CA LYS A 9 -3.567 -5.329 -5.880 1.00 0.00 C ATOM 135 C LYS A 9 -2.236 -4.662 -6.214 1.00 0.00 C ATOM 136 O LYS A 9 -1.700 -4.834 -7.309 1.00 0.00 O ATOM 137 CB LYS A 9 -3.960 -6.302 -6.993 1.00 0.00 C ATOM 138 CG LYS A 9 -5.091 -7.242 -6.609 1.00 0.00 C ATOM 139 CD LYS A 9 -4.656 -8.229 -5.539 1.00 0.00 C ATOM 140 CE LYS A 9 -5.803 -9.129 -5.111 1.00 0.00 C ATOM 141 NZ LYS A 9 -6.085 -10.189 -6.118 1.00 0.00 N ATOM 0 H LYS A 9 -5.046 -4.352 -4.758 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.449 -5.883 -4.949 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.256 -5.733 -7.874 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.087 -6.892 -7.273 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.940 -6.662 -6.247 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.429 -7.786 -7.491 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.835 -8.839 -5.917 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.277 -7.685 -4.674 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.563 -9.592 -4.154 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.699 -8.527 -4.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.874 -10.781 -5.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.339 -9.748 -7.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.239 -10.780 -6.246 1.00 0.00 H new ATOM 155 N CYS A 10 -1.707 -3.899 -5.263 1.00 0.00 N ATOM 156 CA CYS A 10 -0.438 -3.208 -5.456 1.00 0.00 C ATOM 157 C CYS A 10 0.729 -4.083 -5.010 1.00 0.00 C ATOM 158 O CYS A 10 1.831 -3.991 -5.550 1.00 0.00 O ATOM 159 CB CYS A 10 -0.429 -1.888 -4.682 1.00 0.00 C ATOM 160 SG CYS A 10 -0.500 -2.085 -2.872 1.00 0.00 S ATOM 0 H CYS A 10 -2.138 -3.744 -4.351 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.324 -2.997 -6.519 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.473 -1.334 -4.941 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.278 -1.285 -5.004 1.00 0.00 H new ATOM 165 N ALA A 11 0.478 -4.934 -4.019 1.00 0.00 N ATOM 166 CA ALA A 11 1.505 -5.828 -3.498 1.00 0.00 C ATOM 167 C ALA A 11 0.881 -7.074 -2.879 1.00 0.00 C ATOM 168 O ALA A 11 1.328 -8.194 -3.128 1.00 0.00 O ATOM 169 CB ALA A 11 2.369 -5.102 -2.477 1.00 0.00 C ATOM 0 H ALA A 11 -0.429 -5.023 -3.561 1.00 0.00 H new ATOM 0 HA ALA A 11 2.136 -6.144 -4.329 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.131 -5.782 -2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.850 -4.246 -2.950 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.746 -4.758 -1.652 1.00 0.00 H new ATOM 175 N ALA A 12 -0.156 -6.872 -2.072 1.00 0.00 N ATOM 176 CA ALA A 12 -0.846 -7.978 -1.418 1.00 0.00 C ATOM 177 C ALA A 12 0.083 -8.717 -0.459 1.00 0.00 C ATOM 178 O ALA A 12 0.419 -9.881 -0.679 1.00 0.00 O ATOM 179 CB ALA A 12 -1.411 -8.936 -2.456 1.00 0.00 C ATOM 0 H ALA A 12 -0.537 -5.951 -1.855 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.670 -7.566 -0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.923 -9.756 -1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.116 -8.405 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.599 -9.334 -3.064 1.00 0.00 H new ATOM 185 N ALA A 13 0.493 -8.034 0.604 1.00 0.00 N ATOM 186 CA ALA A 13 1.381 -8.628 1.598 1.00 0.00 C ATOM 187 C ALA A 13 0.966 -8.243 3.017 1.00 0.00 C ATOM 188 O ALA A 13 1.729 -8.427 3.965 1.00 0.00 O ATOM 189 CB ALA A 13 2.819 -8.209 1.335 1.00 0.00 C ATOM 0 H ALA A 13 0.225 -7.069 0.800 1.00 0.00 H new ATOM 0 HA ALA A 13 1.305 -9.712 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.472 -8.659 2.083 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.120 -8.544 0.342 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.898 -7.123 1.390 1.00 0.00 H new ATOM 195 N ALA A 14 -0.247 -7.712 3.158 1.00 0.00 N ATOM 196 CA ALA A 14 -0.759 -7.307 4.463 1.00 0.00 C ATOM 197 C ALA A 14 0.194 -6.344 5.167 1.00 0.00 C ATOM 198 O ALA A 14 0.178 -6.227 6.392 1.00 0.00 O ATOM 199 CB ALA A 14 -1.009 -8.530 5.332 1.00 0.00 C ATOM 0 H ALA A 14 -0.892 -7.553 2.384 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.701 -6.783 4.303 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.391 -8.215 6.303 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.740 -9.177 4.848 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.076 -9.076 5.469 1.00 0.00 H new ATOM 205 N ASN A 15 1.027 -5.657 4.389 1.00 0.00 N ATOM 206 CA ASN A 15 1.983 -4.708 4.944 1.00 0.00 C ATOM 207 C ASN A 15 1.702 -3.299 4.448 1.00 0.00 C ATOM 208 O ASN A 15 1.349 -3.091 3.287 1.00 0.00 O ATOM 209 CB ASN A 15 3.411 -5.116 4.582 1.00 0.00 C ATOM 210 CG ASN A 15 3.523 -5.680 3.178 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.621 -5.514 2.356 1.00 0.00 O ATOM 212 ND2 ASN A 15 4.634 -6.350 2.897 1.00 0.00 N ATOM 0 H ASN A 15 1.058 -5.741 3.373 1.00 0.00 H new ATOM 0 HA ASN A 15 1.876 -4.718 6.029 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.066 -4.250 4.674 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.764 -5.860 5.297 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.766 -6.752 1.969 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.355 -6.463 3.609 1.00 0.00 H new ATOM 219 N VAL A 16 1.855 -2.338 5.346 1.00 0.00 N ATOM 220 CA VAL A 16 1.614 -0.941 5.026 1.00 0.00 C ATOM 221 C VAL A 16 2.922 -0.200 4.764 1.00 0.00 C ATOM 222 O VAL A 16 3.042 0.548 3.793 1.00 0.00 O ATOM 223 CB VAL A 16 0.826 -0.261 6.167 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.749 0.299 7.243 1.00 0.00 C ATOM 225 CG2 VAL A 16 -0.082 0.825 5.614 1.00 0.00 C ATOM 0 H VAL A 16 2.147 -2.503 6.309 1.00 0.00 H new ATOM 0 HA VAL A 16 1.020 -0.900 4.113 1.00 0.00 H new ATOM 0 HB VAL A 16 0.209 -1.025 6.639 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.153 0.768 8.026 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.340 -0.510 7.673 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.415 1.040 6.801 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.629 1.293 6.432 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.519 1.577 5.103 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.788 0.385 4.910 1.00 0.00 H new ATOM 235 N ALA A 17 3.900 -0.417 5.636 1.00 0.00 N ATOM 236 CA ALA A 17 5.201 0.224 5.503 1.00 0.00 C ATOM 237 C ALA A 17 5.853 -0.134 4.173 1.00 0.00 C ATOM 238 O ALA A 17 6.641 0.638 3.627 1.00 0.00 O ATOM 239 CB ALA A 17 6.105 -0.171 6.661 1.00 0.00 C ATOM 0 H ALA A 17 3.815 -1.034 6.444 1.00 0.00 H new ATOM 0 HA ALA A 17 5.052 1.304 5.526 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.074 0.315 6.548 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.649 0.141 7.601 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.240 -1.253 6.664 1.00 0.00 H new ATOM 245 N ALA A 18 5.517 -1.311 3.656 1.00 0.00 N ATOM 246 CA ALA A 18 6.067 -1.775 2.389 1.00 0.00 C ATOM 247 C ALA A 18 5.153 -1.414 1.221 1.00 0.00 C ATOM 248 O ALA A 18 5.578 -1.424 0.066 1.00 0.00 O ATOM 249 CB ALA A 18 6.297 -3.278 2.434 1.00 0.00 C ATOM 0 H ALA A 18 4.866 -1.961 4.096 1.00 0.00 H new ATOM 0 HA ALA A 18 7.022 -1.274 2.234 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.708 -3.612 1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.998 -3.515 3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.350 -3.786 2.618 1.00 0.00 H new ATOM 255 N HIS A 19 3.895 -1.097 1.523 1.00 0.00 N ATOM 256 CA HIS A 19 2.933 -0.738 0.488 1.00 0.00 C ATOM 257 C HIS A 19 3.138 0.711 0.033 1.00 0.00 C ATOM 258 O HIS A 19 3.232 0.989 -1.158 1.00 0.00 O ATOM 259 CB HIS A 19 1.495 -0.959 0.997 1.00 0.00 C ATOM 260 CG HIS A 19 0.605 0.243 0.875 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.243 0.414 -0.197 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.498 1.316 1.695 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.831 1.576 -0.009 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.419 2.162 1.125 1.00 0.00 N ATOM 0 H HIS A 19 3.521 -1.082 2.472 1.00 0.00 H new ATOM 0 HA HIS A 19 3.095 -1.384 -0.375 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.049 -1.785 0.443 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.535 -1.262 2.043 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.032 1.475 2.620 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.556 2.005 -0.685 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.728 3.062 1.492 1.00 0.00 H new ATOM 272 N THR A 20 3.200 1.631 0.989 1.00 0.00 N ATOM 273 CA THR A 20 3.383 3.049 0.679 1.00 0.00 C ATOM 274 C THR A 20 4.505 3.269 -0.337 1.00 0.00 C ATOM 275 O THR A 20 4.508 4.264 -1.061 1.00 0.00 O ATOM 276 CB THR A 20 3.677 3.837 1.957 1.00 0.00 C ATOM 277 OG1 THR A 20 3.972 5.189 1.656 1.00 0.00 O ATOM 278 CG2 THR A 20 4.841 3.280 2.749 1.00 0.00 C ATOM 0 H THR A 20 3.127 1.423 1.985 1.00 0.00 H new ATOM 0 HA THR A 20 2.455 3.409 0.235 1.00 0.00 H new ATOM 0 HB THR A 20 2.773 3.754 2.561 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.156 5.676 2.486 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.996 3.885 3.642 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.625 2.252 3.040 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.742 3.301 2.136 1.00 0.00 H new ATOM 286 N THR A 21 5.457 2.341 -0.384 1.00 0.00 N ATOM 287 CA THR A 21 6.580 2.444 -1.312 1.00 0.00 C ATOM 288 C THR A 21 6.100 2.691 -2.742 1.00 0.00 C ATOM 289 O THR A 21 6.703 3.466 -3.485 1.00 0.00 O ATOM 290 CB THR A 21 7.427 1.169 -1.257 1.00 0.00 C ATOM 291 OG1 THR A 21 8.690 1.380 -1.864 1.00 0.00 O ATOM 292 CG2 THR A 21 6.782 -0.019 -1.940 1.00 0.00 C ATOM 0 H THR A 21 5.474 1.511 0.208 1.00 0.00 H new ATOM 0 HA THR A 21 7.189 3.296 -1.008 1.00 0.00 H new ATOM 0 HB THR A 21 7.529 0.941 -0.196 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.217 0.555 -1.818 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.439 -0.885 -1.861 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.829 -0.241 -1.460 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.613 0.213 -2.991 1.00 0.00 H new ATOM 300 N HIS A 22 5.016 2.023 -3.119 1.00 0.00 N ATOM 301 CA HIS A 22 4.454 2.164 -4.462 1.00 0.00 C ATOM 302 C HIS A 22 3.216 3.047 -4.450 1.00 0.00 C ATOM 303 O HIS A 22 2.960 3.793 -5.395 1.00 0.00 O ATOM 304 CB HIS A 22 4.093 0.794 -5.042 1.00 0.00 C ATOM 305 CG HIS A 22 3.500 -0.150 -4.039 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.097 -1.343 -3.696 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.367 -0.071 -3.292 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.365 -1.956 -2.786 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.311 -1.207 -2.521 1.00 0.00 N ATOM 0 H HIS A 22 4.507 1.378 -2.515 1.00 0.00 H new ATOM 0 HA HIS A 22 5.214 2.633 -5.087 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.386 0.931 -5.860 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.989 0.342 -5.467 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.646 0.733 -3.303 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.590 -2.911 -2.334 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.575 -1.434 -1.853 1.00 0.00 H new ATOM 318 N CYS A 23 2.445 2.942 -3.381 1.00 0.00 N ATOM 319 CA CYS A 23 1.224 3.705 -3.238 1.00 0.00 C ATOM 320 C CYS A 23 1.500 5.076 -2.628 1.00 0.00 C ATOM 321 O CYS A 23 2.626 5.374 -2.229 1.00 0.00 O ATOM 322 CB CYS A 23 0.259 2.920 -2.363 1.00 0.00 C ATOM 323 SG CYS A 23 -0.808 1.760 -3.283 1.00 0.00 S ATOM 0 H CYS A 23 2.649 2.327 -2.593 1.00 0.00 H new ATOM 0 HA CYS A 23 0.786 3.868 -4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.830 2.361 -1.622 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.372 3.621 -1.817 1.00 0.00 H new ATOM 328 N PHE A 24 0.466 5.908 -2.561 1.00 0.00 N ATOM 329 CA PHE A 24 0.598 7.248 -2.001 1.00 0.00 C ATOM 330 C PHE A 24 -0.628 7.614 -1.170 1.00 0.00 C ATOM 331 O PHE A 24 -1.165 8.715 -1.288 1.00 0.00 O ATOM 332 CB PHE A 24 0.798 8.272 -3.120 1.00 0.00 C ATOM 333 CG PHE A 24 -0.345 8.327 -4.094 1.00 0.00 C ATOM 334 CD1 PHE A 24 -0.456 7.387 -5.105 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.306 9.320 -3.999 1.00 0.00 C ATOM 336 CE1 PHE A 24 -1.506 7.435 -6.003 1.00 0.00 C ATOM 337 CE2 PHE A 24 -2.358 9.374 -4.893 1.00 0.00 C ATOM 338 CZ PHE A 24 -2.457 8.430 -5.897 1.00 0.00 C ATOM 0 H PHE A 24 -0.473 5.678 -2.888 1.00 0.00 H new ATOM 0 HA PHE A 24 1.471 7.259 -1.348 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.936 9.259 -2.678 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.714 8.034 -3.660 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.286 6.607 -5.193 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.232 10.061 -3.217 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.582 6.695 -6.786 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.102 10.153 -4.807 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.277 8.470 -6.598 1.00 0.00 H new ATOM 348 N LYS A 25 -1.064 6.683 -0.328 1.00 0.00 N ATOM 349 CA LYS A 25 -2.226 6.908 0.524 1.00 0.00 C ATOM 350 C LYS A 25 -3.472 7.177 -0.313 1.00 0.00 C ATOM 351 O LYS A 25 -3.377 7.095 -1.556 1.00 0.00 O ATOM 352 CB LYS A 25 -1.970 8.083 1.471 1.00 0.00 C ATOM 353 CG LYS A 25 -1.175 7.704 2.709 1.00 0.00 C ATOM 354 CD LYS A 25 -0.242 8.825 3.137 1.00 0.00 C ATOM 355 CE LYS A 25 0.235 8.638 4.568 1.00 0.00 C ATOM 356 NZ LYS A 25 1.516 7.880 4.632 1.00 0.00 N ATOM 357 OXT LYS A 25 -4.531 7.467 0.280 1.00 1.00 O ATOM 0 H LYS A 25 -0.631 5.766 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.394 6.006 1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.435 8.864 0.931 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.926 8.506 1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.859 7.468 3.524 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.595 6.803 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.618 8.860 2.468 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.756 9.782 3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.366 9.613 5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.528 8.110 5.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.807 7.774 5.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.385 6.940 4.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.252 8.397 4.109 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.133 -0.081 -1.932 1.00 1.00 ZN