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 Single : A 1 ALA N :NH3+ -172:sc= 0 (180deg=-0.0108) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 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= -7.24! C(o=-7.2!,f=-14!) 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= -9.93! C(o=-9.9!,f=-10!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.107 3.986 6.937 1.00 0.00 N ATOM 2 CA ALA A 1 -1.596 2.592 6.907 1.00 0.00 C ATOM 3 C ALA A 1 -2.514 1.691 6.087 1.00 0.00 C ATOM 4 O ALA A 1 -3.508 1.172 6.597 1.00 0.00 O ATOM 5 CB ALA A 1 -1.451 2.053 8.322 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.400 4.605 7.383 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.288 4.310 5.966 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.991 4.020 7.483 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.615 2.599 6.431 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.076 1.030 8.285 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.752 2.676 8.879 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.422 2.065 8.817 1.00 0.00 H new ATOM 13 N VAL A 2 -2.174 1.512 4.812 1.00 0.00 N ATOM 14 CA VAL A 2 -2.960 0.676 3.907 1.00 0.00 C ATOM 15 C VAL A 2 -4.458 0.932 4.062 1.00 0.00 C ATOM 16 O VAL A 2 -5.278 0.036 3.857 1.00 0.00 O ATOM 17 CB VAL A 2 -2.670 -0.825 4.125 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.155 -1.280 5.495 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.310 -1.657 3.024 1.00 0.00 C ATOM 0 H VAL A 2 -1.354 1.938 4.380 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.661 0.949 2.895 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.591 -0.972 4.085 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.939 -2.341 5.624 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.644 -0.709 6.270 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.230 -1.117 5.573 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.095 -2.712 3.194 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.389 -1.501 3.030 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.905 -1.355 2.058 1.00 0.00 H new ATOM 29 N TYR A 3 -4.808 2.163 4.424 1.00 0.00 N ATOM 30 CA TYR A 3 -6.205 2.536 4.604 1.00 0.00 C ATOM 31 C TYR A 3 -6.758 3.177 3.336 1.00 0.00 C ATOM 32 O TYR A 3 -7.884 2.898 2.926 1.00 0.00 O ATOM 33 CB TYR A 3 -6.351 3.500 5.784 1.00 0.00 C ATOM 34 CG TYR A 3 -6.652 2.809 7.095 1.00 0.00 C ATOM 35 CD1 TYR A 3 -7.931 2.347 7.381 1.00 0.00 C ATOM 36 CD2 TYR A 3 -5.658 2.618 8.047 1.00 0.00 C ATOM 37 CE1 TYR A 3 -8.210 1.714 8.578 1.00 0.00 C ATOM 38 CE2 TYR A 3 -5.929 1.986 9.246 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.207 1.537 9.506 1.00 0.00 C ATOM 40 OH TYR A 3 -7.481 0.908 10.699 1.00 0.00 O ATOM 0 H TYR A 3 -4.144 2.917 4.598 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.775 1.631 4.814 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -5.431 4.075 5.889 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.148 4.211 5.566 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.720 2.485 6.656 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.657 2.969 7.847 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.209 1.360 8.785 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.145 1.845 9.975 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.665 0.863 11.240 1.00 0.00 H new ATOM 50 N TYR A 4 -5.954 4.035 2.717 1.00 0.00 N ATOM 51 CA TYR A 4 -6.358 4.712 1.491 1.00 0.00 C ATOM 52 C TYR A 4 -5.779 4.006 0.267 1.00 0.00 C ATOM 53 O TYR A 4 -5.591 4.618 -0.784 1.00 0.00 O ATOM 54 CB TYR A 4 -5.902 6.173 1.515 1.00 0.00 C ATOM 55 CG TYR A 4 -6.806 7.076 2.321 1.00 0.00 C ATOM 56 CD1 TYR A 4 -7.202 6.726 3.606 1.00 0.00 C ATOM 57 CD2 TYR A 4 -7.264 8.279 1.799 1.00 0.00 C ATOM 58 CE1 TYR A 4 -8.030 7.549 4.346 1.00 0.00 C ATOM 59 CE2 TYR A 4 -8.091 9.107 2.533 1.00 0.00 C ATOM 60 CZ TYR A 4 -8.471 8.738 3.805 1.00 0.00 C ATOM 61 OH TYR A 4 -9.294 9.561 4.539 1.00 0.00 O ATOM 0 H TYR A 4 -5.019 4.278 3.044 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.446 4.680 1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.893 6.223 1.925 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.849 6.545 0.492 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -6.857 5.796 4.033 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.969 8.572 0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -8.330 7.262 5.343 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.438 10.039 2.112 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.512 10.359 4.013 1.00 0.00 H new ATOM 71 N CYS A 5 -5.500 2.713 0.414 1.00 0.00 N ATOM 72 CA CYS A 5 -4.944 1.921 -0.676 1.00 0.00 C ATOM 73 C CYS A 5 -6.042 1.485 -1.642 1.00 0.00 C ATOM 74 O CYS A 5 -6.741 0.502 -1.399 1.00 0.00 O ATOM 75 CB CYS A 5 -4.217 0.696 -0.119 1.00 0.00 C ATOM 76 SG CYS A 5 -3.528 -0.411 -1.393 1.00 0.00 S ATOM 0 H CYS A 5 -5.651 2.193 1.278 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.231 2.540 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.408 1.032 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.910 0.129 0.503 1.00 0.00 H new ATOM 81 N ILE A 6 -6.188 2.225 -2.737 1.00 0.00 N ATOM 82 CA ILE A 6 -7.201 1.915 -3.739 1.00 0.00 C ATOM 83 C ILE A 6 -6.610 1.110 -4.892 1.00 0.00 C ATOM 84 O ILE A 6 -7.011 1.273 -6.045 1.00 0.00 O ATOM 85 CB ILE A 6 -7.847 3.198 -4.298 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.792 4.086 -4.963 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.564 3.955 -3.189 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.893 4.118 -6.472 1.00 0.00 C ATOM 0 H ILE A 6 -5.618 3.043 -2.952 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.966 1.318 -3.241 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.580 2.916 -5.054 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.889 5.101 -4.579 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.801 3.732 -4.681 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.015 4.859 -3.598 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.342 3.323 -2.761 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.849 4.226 -2.412 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.115 4.766 -6.875 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.766 3.110 -6.867 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.871 4.501 -6.763 1.00 0.00 H new ATOM 100 N LEU A 7 -5.657 0.241 -4.574 1.00 0.00 N ATOM 101 CA LEU A 7 -5.012 -0.589 -5.585 1.00 0.00 C ATOM 102 C LEU A 7 -5.453 -2.048 -5.451 1.00 0.00 C ATOM 103 O LEU A 7 -5.238 -2.672 -4.411 1.00 0.00 O ATOM 104 CB LEU A 7 -3.490 -0.488 -5.460 1.00 0.00 C ATOM 105 CG LEU A 7 -2.744 -0.287 -6.780 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.496 0.556 -6.566 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.383 -1.631 -7.397 1.00 0.00 C ATOM 0 H LEU A 7 -5.314 0.093 -3.625 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.313 -0.226 -6.568 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.250 0.341 -4.794 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.119 -1.396 -4.985 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.401 0.243 -7.470 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.979 0.688 -7.516 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.779 1.531 -6.168 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.835 0.054 -5.860 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.853 -1.470 -8.336 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.745 -2.187 -6.710 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.293 -2.200 -7.587 1.00 0.00 H new ATOM 119 N PRO A 8 -6.076 -2.614 -6.501 1.00 0.00 N ATOM 120 CA PRO A 8 -6.542 -4.005 -6.483 1.00 0.00 C ATOM 121 C PRO A 8 -5.440 -4.979 -6.078 1.00 0.00 C ATOM 122 O PRO A 8 -5.712 -6.043 -5.522 1.00 0.00 O ATOM 123 CB PRO A 8 -6.973 -4.257 -7.929 1.00 0.00 C ATOM 124 CG PRO A 8 -7.311 -2.909 -8.464 1.00 0.00 C ATOM 125 CD PRO A 8 -6.376 -1.948 -7.783 1.00 0.00 C ATOM 0 HA PRO A 8 -7.339 -4.157 -5.755 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.173 -4.722 -8.505 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.831 -4.928 -7.975 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.185 -2.876 -9.546 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.351 -2.656 -8.256 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.473 -1.781 -8.370 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.841 -0.974 -7.631 1.00 0.00 H new ATOM 133 N LYS A 9 -4.195 -4.609 -6.361 1.00 0.00 N ATOM 134 CA LYS A 9 -3.053 -5.451 -6.026 1.00 0.00 C ATOM 135 C LYS A 9 -1.745 -4.682 -6.189 1.00 0.00 C ATOM 136 O LYS A 9 -1.114 -4.728 -7.245 1.00 0.00 O ATOM 137 CB LYS A 9 -3.037 -6.699 -6.910 1.00 0.00 C ATOM 138 CG LYS A 9 -2.547 -7.946 -6.192 1.00 0.00 C ATOM 139 CD LYS A 9 -2.829 -9.202 -7.000 1.00 0.00 C ATOM 140 CE LYS A 9 -4.256 -9.685 -6.796 1.00 0.00 C ATOM 141 NZ LYS A 9 -4.780 -10.395 -7.996 1.00 0.00 N ATOM 0 H LYS A 9 -3.952 -3.732 -6.821 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.149 -5.754 -4.983 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.043 -6.879 -7.288 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.400 -6.514 -7.775 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.476 -7.864 -6.008 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.033 -8.021 -5.219 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.659 -9.002 -8.058 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.132 -9.988 -6.708 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.294 -10.352 -5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.898 -8.834 -6.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.755 -10.708 -7.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.768 -9.751 -8.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.183 -11.222 -8.198 1.00 0.00 H new ATOM 155 N CYS A 10 -1.344 -3.976 -5.137 1.00 0.00 N ATOM 156 CA CYS A 10 -0.112 -3.196 -5.164 1.00 0.00 C ATOM 157 C CYS A 10 1.047 -3.991 -4.568 1.00 0.00 C ATOM 158 O CYS A 10 2.165 -3.955 -5.082 1.00 0.00 O ATOM 159 CB CYS A 10 -0.296 -1.884 -4.398 1.00 0.00 C ATOM 160 SG CYS A 10 -0.573 -2.097 -2.610 1.00 0.00 S ATOM 0 H CYS A 10 -1.854 -3.928 -4.255 1.00 0.00 H new ATOM 0 HA CYS A 10 0.123 -2.969 -6.204 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.587 -1.263 -4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.141 -1.343 -4.824 1.00 0.00 H new ATOM 165 N ALA A 11 0.773 -4.703 -3.481 1.00 0.00 N ATOM 166 CA ALA A 11 1.793 -5.505 -2.813 1.00 0.00 C ATOM 167 C ALA A 11 1.373 -6.968 -2.727 1.00 0.00 C ATOM 168 O ALA A 11 2.188 -7.870 -2.927 1.00 0.00 O ATOM 169 CB ALA A 11 2.071 -4.952 -1.424 1.00 0.00 C ATOM 0 H ALA A 11 -0.147 -4.742 -3.043 1.00 0.00 H new ATOM 0 HA ALA A 11 2.707 -5.451 -3.404 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.834 -5.559 -0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.423 -3.924 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.156 -4.976 -0.833 1.00 0.00 H new ATOM 175 N ALA A 12 0.098 -7.198 -2.428 1.00 0.00 N ATOM 176 CA ALA A 12 -0.431 -8.553 -2.314 1.00 0.00 C ATOM 177 C ALA A 12 0.194 -9.290 -1.134 1.00 0.00 C ATOM 178 O ALA A 12 0.335 -10.512 -1.158 1.00 0.00 O ATOM 179 CB ALA A 12 -0.197 -9.324 -3.605 1.00 0.00 C ATOM 0 H ALA A 12 -0.589 -6.463 -2.260 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.504 -8.482 -2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.597 -10.333 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.698 -8.815 -4.428 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.873 -9.377 -3.809 1.00 0.00 H new ATOM 185 N ALA A 13 0.566 -8.539 -0.102 1.00 0.00 N ATOM 186 CA ALA A 13 1.174 -9.124 1.088 1.00 0.00 C ATOM 187 C ALA A 13 0.641 -8.474 2.363 1.00 0.00 C ATOM 188 O ALA A 13 1.216 -8.639 3.439 1.00 0.00 O ATOM 189 CB ALA A 13 2.688 -8.992 1.022 1.00 0.00 C ATOM 0 H ALA A 13 0.457 -7.525 -0.066 1.00 0.00 H new ATOM 0 HA ALA A 13 0.909 -10.181 1.116 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.131 -9.432 1.915 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.060 -9.511 0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.959 -7.938 0.964 1.00 0.00 H new ATOM 195 N ALA A 14 -0.463 -7.739 2.241 1.00 0.00 N ATOM 196 CA ALA A 14 -1.070 -7.070 3.387 1.00 0.00 C ATOM 197 C ALA A 14 -0.049 -6.226 4.147 1.00 0.00 C ATOM 198 O ALA A 14 -0.205 -5.977 5.343 1.00 0.00 O ATOM 199 CB ALA A 14 -1.706 -8.092 4.316 1.00 0.00 C ATOM 0 H ALA A 14 -0.954 -7.592 1.359 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.843 -6.399 3.012 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.155 -7.580 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.476 -8.644 3.777 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.943 -8.785 4.671 1.00 0.00 H new ATOM 205 N ASN A 15 0.995 -5.790 3.448 1.00 0.00 N ATOM 206 CA ASN A 15 2.035 -4.976 4.062 1.00 0.00 C ATOM 207 C ASN A 15 1.648 -3.506 4.056 1.00 0.00 C ATOM 208 O ASN A 15 1.149 -2.983 3.060 1.00 0.00 O ATOM 209 CB ASN A 15 3.364 -5.174 3.332 1.00 0.00 C ATOM 210 CG ASN A 15 3.233 -4.994 1.832 1.00 0.00 C ATOM 211 OD1 ASN A 15 3.215 -5.968 1.079 1.00 0.00 O ATOM 212 ND2 ASN A 15 3.140 -3.745 1.392 1.00 0.00 N ATOM 0 H ASN A 15 1.142 -5.987 2.458 1.00 0.00 H new ATOM 0 HA ASN A 15 2.149 -5.296 5.098 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.096 -4.465 3.718 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.746 -6.173 3.543 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.049 -3.562 0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.159 -2.969 2.053 1.00 0.00 H new ATOM 219 N VAL A 16 1.871 -2.854 5.187 1.00 0.00 N ATOM 220 CA VAL A 16 1.539 -1.448 5.341 1.00 0.00 C ATOM 221 C VAL A 16 2.775 -0.563 5.188 1.00 0.00 C ATOM 222 O VAL A 16 2.735 0.467 4.514 1.00 0.00 O ATOM 223 CB VAL A 16 0.868 -1.206 6.710 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.886 -0.871 7.794 1.00 0.00 C ATOM 225 CG2 VAL A 16 -0.187 -0.118 6.604 1.00 0.00 C ATOM 0 H VAL A 16 2.284 -3.281 6.016 1.00 0.00 H new ATOM 0 HA VAL A 16 0.839 -1.179 4.550 1.00 0.00 H new ATOM 0 HB VAL A 16 0.381 -2.136 7.003 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.370 -0.709 8.740 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.589 -1.697 7.901 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.428 0.033 7.517 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.648 0.038 7.579 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.279 0.809 6.271 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.950 -0.419 5.886 1.00 0.00 H new ATOM 235 N ALA A 17 3.865 -0.974 5.821 1.00 0.00 N ATOM 236 CA ALA A 17 5.114 -0.223 5.764 1.00 0.00 C ATOM 237 C ALA A 17 5.764 -0.334 4.389 1.00 0.00 C ATOM 238 O ALA A 17 6.530 0.540 3.983 1.00 0.00 O ATOM 239 CB ALA A 17 6.070 -0.708 6.842 1.00 0.00 C ATOM 0 H ALA A 17 3.911 -1.825 6.381 1.00 0.00 H new ATOM 0 HA ALA A 17 4.884 0.827 5.942 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.998 -0.139 6.788 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.615 -0.567 7.822 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.284 -1.766 6.690 1.00 0.00 H new ATOM 245 N ALA A 18 5.459 -1.414 3.677 1.00 0.00 N ATOM 246 CA ALA A 18 6.020 -1.635 2.350 1.00 0.00 C ATOM 247 C ALA A 18 5.002 -1.343 1.248 1.00 0.00 C ATOM 248 O ALA A 18 5.263 -1.596 0.073 1.00 0.00 O ATOM 249 CB ALA A 18 6.532 -3.062 2.228 1.00 0.00 C ATOM 0 H ALA A 18 4.827 -2.148 3.996 1.00 0.00 H new ATOM 0 HA ALA A 18 6.851 -0.942 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.949 -3.215 1.233 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.306 -3.236 2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.709 -3.759 2.388 1.00 0.00 H new ATOM 255 N HIS A 19 3.842 -0.810 1.627 1.00 0.00 N ATOM 256 CA HIS A 19 2.803 -0.493 0.655 1.00 0.00 C ATOM 257 C HIS A 19 2.944 0.947 0.155 1.00 0.00 C ATOM 258 O HIS A 19 3.027 1.191 -1.045 1.00 0.00 O ATOM 259 CB HIS A 19 1.409 -0.729 1.267 1.00 0.00 C ATOM 260 CG HIS A 19 0.456 0.418 1.093 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.396 0.501 0.014 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.291 1.517 1.870 1.00 0.00 C ATOM 263 CE1 HIS A 19 -1.042 1.638 0.154 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.665 2.289 1.264 1.00 0.00 N ATOM 0 H HIS A 19 3.601 -0.591 2.594 1.00 0.00 H new ATOM 0 HA HIS A 19 2.919 -1.156 -0.202 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.973 -1.620 0.816 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.522 -0.934 2.332 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.812 1.741 2.789 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.785 2.003 -0.540 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.021 3.186 1.594 1.00 0.00 H new ATOM 272 N THR A 20 2.966 1.900 1.081 1.00 0.00 N ATOM 273 CA THR A 20 3.088 3.315 0.727 1.00 0.00 C ATOM 274 C THR A 20 4.188 3.546 -0.310 1.00 0.00 C ATOM 275 O THR A 20 4.136 4.509 -1.075 1.00 0.00 O ATOM 276 CB THR A 20 3.366 4.151 1.976 1.00 0.00 C ATOM 277 OG1 THR A 20 3.556 5.513 1.636 1.00 0.00 O ATOM 278 CG2 THR A 20 4.590 3.695 2.742 1.00 0.00 C ATOM 0 H THR A 20 2.901 1.721 2.083 1.00 0.00 H new ATOM 0 HA THR A 20 2.141 3.626 0.286 1.00 0.00 H new ATOM 0 HB THR A 20 2.490 4.020 2.611 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.731 6.032 2.449 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.730 4.331 3.616 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.455 2.662 3.062 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.468 3.764 2.099 1.00 0.00 H new ATOM 286 N THR A 21 5.181 2.661 -0.330 1.00 0.00 N ATOM 287 CA THR A 21 6.290 2.774 -1.275 1.00 0.00 C ATOM 288 C THR A 21 5.786 2.982 -2.703 1.00 0.00 C ATOM 289 O THR A 21 6.349 3.771 -3.462 1.00 0.00 O ATOM 290 CB THR A 21 7.163 1.519 -1.208 1.00 0.00 C ATOM 291 OG1 THR A 21 8.383 1.719 -1.899 1.00 0.00 O ATOM 292 CG2 THR A 21 6.500 0.289 -1.793 1.00 0.00 C ATOM 0 H THR A 21 5.241 1.858 0.296 1.00 0.00 H new ATOM 0 HA THR A 21 6.883 3.645 -0.996 1.00 0.00 H new ATOM 0 HB THR A 21 7.333 1.346 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.928 0.906 -1.843 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.176 -0.562 -1.712 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.581 0.076 -1.247 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.265 0.467 -2.842 1.00 0.00 H new ATOM 300 N HIS A 22 4.726 2.266 -3.058 1.00 0.00 N ATOM 301 CA HIS A 22 4.146 2.365 -4.396 1.00 0.00 C ATOM 302 C HIS A 22 2.868 3.188 -4.382 1.00 0.00 C ATOM 303 O HIS A 22 2.568 3.911 -5.333 1.00 0.00 O ATOM 304 CB HIS A 22 3.844 0.973 -4.958 1.00 0.00 C ATOM 305 CG HIS A 22 3.319 0.008 -3.937 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.979 -1.154 -3.601 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.201 0.041 -3.164 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.296 -1.794 -2.672 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.215 -1.092 -2.386 1.00 0.00 N ATOM 0 H HIS A 22 4.249 1.610 -2.440 1.00 0.00 H new ATOM 0 HA HIS A 22 4.878 2.862 -5.033 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.116 1.067 -5.764 1.00 0.00 H new ATOM 0 HB3 HIS A 22 4.754 0.564 -5.397 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.445 0.812 -3.162 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.574 -2.735 -2.221 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.506 -1.349 -1.699 1.00 0.00 H new ATOM 318 N CYS A 23 2.113 3.060 -3.305 1.00 0.00 N ATOM 319 CA CYS A 23 0.860 3.768 -3.156 1.00 0.00 C ATOM 320 C CYS A 23 1.080 5.161 -2.574 1.00 0.00 C ATOM 321 O CYS A 23 2.209 5.544 -2.265 1.00 0.00 O ATOM 322 CB CYS A 23 -0.056 2.955 -2.253 1.00 0.00 C ATOM 323 SG CYS A 23 -1.065 1.712 -3.129 1.00 0.00 S ATOM 0 H CYS A 23 2.353 2.464 -2.513 1.00 0.00 H new ATOM 0 HA CYS A 23 0.401 3.892 -4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.550 2.449 -1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.721 3.636 -1.721 1.00 0.00 H new ATOM 328 N PHE A 24 -0.004 5.915 -2.429 1.00 0.00 N ATOM 329 CA PHE A 24 0.073 7.265 -1.884 1.00 0.00 C ATOM 330 C PHE A 24 -1.268 7.694 -1.296 1.00 0.00 C ATOM 331 O PHE A 24 -1.623 8.872 -1.328 1.00 0.00 O ATOM 332 CB PHE A 24 0.504 8.253 -2.970 1.00 0.00 C ATOM 333 CG PHE A 24 -0.235 8.079 -4.267 1.00 0.00 C ATOM 334 CD1 PHE A 24 0.200 7.160 -5.210 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.364 8.834 -4.543 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.477 6.998 -6.403 1.00 0.00 C ATOM 337 CE2 PHE A 24 -2.045 8.677 -5.735 1.00 0.00 C ATOM 338 CZ PHE A 24 -1.602 7.757 -6.666 1.00 0.00 C ATOM 0 H PHE A 24 -0.946 5.615 -2.681 1.00 0.00 H new ATOM 0 HA PHE A 24 0.816 7.264 -1.086 1.00 0.00 H new ATOM 0 HB2 PHE A 24 0.350 9.269 -2.607 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.573 8.138 -3.152 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.078 6.564 -5.009 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.716 9.553 -3.818 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.128 6.279 -7.129 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.923 9.273 -5.939 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.134 7.631 -7.598 1.00 0.00 H new ATOM 348 N LYS A 25 -2.008 6.729 -0.759 1.00 0.00 N ATOM 349 CA LYS A 25 -3.310 7.008 -0.163 1.00 0.00 C ATOM 350 C LYS A 25 -4.260 7.616 -1.189 1.00 0.00 C ATOM 351 O LYS A 25 -4.065 7.365 -2.397 1.00 0.00 O ATOM 352 CB LYS A 25 -3.156 7.953 1.030 1.00 0.00 C ATOM 353 CG LYS A 25 -2.082 7.518 2.015 1.00 0.00 C ATOM 354 CD LYS A 25 -1.556 8.696 2.820 1.00 0.00 C ATOM 355 CE LYS A 25 -0.964 8.244 4.145 1.00 0.00 C ATOM 356 NZ LYS A 25 0.518 8.114 4.075 1.00 0.00 N ATOM 357 OXT LYS A 25 -5.192 8.339 -0.776 1.00 1.00 O ATOM 0 H LYS A 25 -1.729 5.749 -0.724 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.733 6.064 0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.919 8.952 0.664 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.110 8.024 1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.490 6.767 2.691 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.260 7.049 1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.797 9.223 2.242 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.365 9.403 3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.229 8.959 4.924 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.400 7.286 4.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.883 7.804 4.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.771 7.413 3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.936 9.034 3.829 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -1.266 -0.094 -1.707 1.00 1.00 ZN