USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 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+ -113:sc= -0.0606 (180deg=-0.563) 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+ 166:sc=-0.00774 (180deg=-0.0754) USER MOD Single : A 15 ASN : amide:sc= -4.33! C(o=-4.3!,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= -7.93! C(o=-7.9!,f=-10!) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.008 (180deg=-0.122) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.351 4.294 4.828 1.00 0.00 N ATOM 2 CA ALA A 1 -1.771 2.909 5.167 1.00 0.00 C ATOM 3 C ALA A 1 -2.248 2.163 3.925 1.00 0.00 C ATOM 4 O ALA A 1 -2.205 2.694 2.816 1.00 0.00 O ATOM 5 CB ALA A 1 -2.867 2.933 6.220 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.325 4.390 4.968 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.585 4.494 3.835 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.849 4.968 5.444 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.906 2.381 5.569 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.165 1.912 6.459 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.496 3.422 7.120 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.727 3.482 5.837 1.00 0.00 H new ATOM 13 N VAL A 2 -2.702 0.929 4.119 1.00 0.00 N ATOM 14 CA VAL A 2 -3.188 0.111 3.016 1.00 0.00 C ATOM 15 C VAL A 2 -4.712 0.135 2.949 1.00 0.00 C ATOM 16 O VAL A 2 -5.298 0.009 1.873 1.00 0.00 O ATOM 17 CB VAL A 2 -2.705 -1.348 3.143 1.00 0.00 C ATOM 18 CG1 VAL A 2 -3.220 -1.974 4.430 1.00 0.00 C ATOM 19 CG2 VAL A 2 -3.136 -2.166 1.931 1.00 0.00 C ATOM 0 H VAL A 2 -2.743 0.474 5.031 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.782 0.536 2.098 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.616 -1.346 3.179 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.868 -3.003 4.500 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.852 -1.405 5.284 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.310 -1.963 4.429 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.785 -3.192 2.041 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.223 -2.161 1.856 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.708 -1.731 1.028 1.00 0.00 H new ATOM 29 N TYR A 3 -5.350 0.306 4.104 1.00 0.00 N ATOM 30 CA TYR A 3 -6.807 0.353 4.173 1.00 0.00 C ATOM 31 C TYR A 3 -7.356 1.436 3.250 1.00 0.00 C ATOM 32 O TYR A 3 -8.443 1.299 2.691 1.00 0.00 O ATOM 33 CB TYR A 3 -7.263 0.609 5.610 1.00 0.00 C ATOM 34 CG TYR A 3 -7.382 -0.648 6.442 1.00 0.00 C ATOM 35 CD1 TYR A 3 -8.530 -1.428 6.396 1.00 0.00 C ATOM 36 CD2 TYR A 3 -6.346 -1.054 7.275 1.00 0.00 C ATOM 37 CE1 TYR A 3 -8.643 -2.578 7.154 1.00 0.00 C ATOM 38 CE2 TYR A 3 -6.451 -2.202 8.035 1.00 0.00 C ATOM 39 CZ TYR A 3 -7.601 -2.960 7.972 1.00 0.00 C ATOM 40 OH TYR A 3 -7.709 -4.104 8.730 1.00 0.00 O ATOM 0 H TYR A 3 -4.881 0.414 5.003 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.195 -0.611 3.845 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.558 1.287 6.091 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.228 1.115 5.591 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.348 -1.131 5.757 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.444 -0.462 7.329 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.542 -3.174 7.106 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -5.636 -2.505 8.676 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.888 -4.231 9.249 1.00 0.00 H new ATOM 50 N TYR A 4 -6.590 2.511 3.093 1.00 0.00 N ATOM 51 CA TYR A 4 -6.990 3.618 2.235 1.00 0.00 C ATOM 52 C TYR A 4 -6.531 3.383 0.798 1.00 0.00 C ATOM 53 O TYR A 4 -7.118 3.913 -0.146 1.00 0.00 O ATOM 54 CB TYR A 4 -6.411 4.934 2.759 1.00 0.00 C ATOM 55 CG TYR A 4 -6.915 5.314 4.133 1.00 0.00 C ATOM 56 CD1 TYR A 4 -8.275 5.347 4.410 1.00 0.00 C ATOM 57 CD2 TYR A 4 -6.029 5.638 5.153 1.00 0.00 C ATOM 58 CE1 TYR A 4 -8.740 5.694 5.665 1.00 0.00 C ATOM 59 CE2 TYR A 4 -6.485 5.986 6.410 1.00 0.00 C ATOM 60 CZ TYR A 4 -7.841 6.013 6.661 1.00 0.00 C ATOM 61 OH TYR A 4 -8.300 6.358 7.912 1.00 0.00 O ATOM 0 H TYR A 4 -5.687 2.638 3.550 1.00 0.00 H new ATOM 0 HA TYR A 4 -8.078 3.680 2.246 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.324 4.856 2.789 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.655 5.733 2.058 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.982 5.097 3.632 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.967 5.618 4.960 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.801 5.715 5.864 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.783 6.236 7.192 1.00 0.00 H new ATOM 0 HH TYR A 4 -7.539 6.552 8.498 1.00 0.00 H new ATOM 71 N CYS A 5 -5.480 2.582 0.641 1.00 0.00 N ATOM 72 CA CYS A 5 -4.941 2.272 -0.680 1.00 0.00 C ATOM 73 C CYS A 5 -6.033 1.732 -1.601 1.00 0.00 C ATOM 74 O CYS A 5 -6.581 0.656 -1.366 1.00 0.00 O ATOM 75 CB CYS A 5 -3.805 1.251 -0.558 1.00 0.00 C ATOM 76 SG CYS A 5 -3.131 0.686 -2.155 1.00 0.00 S ATOM 0 H CYS A 5 -4.985 2.136 1.413 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.550 3.192 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.998 1.691 0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.168 0.386 -0.003 1.00 0.00 H new ATOM 81 N ILE A 6 -6.344 2.489 -2.648 1.00 0.00 N ATOM 82 CA ILE A 6 -7.371 2.088 -3.603 1.00 0.00 C ATOM 83 C ILE A 6 -6.754 1.428 -4.832 1.00 0.00 C ATOM 84 O ILE A 6 -7.248 1.586 -5.949 1.00 0.00 O ATOM 85 CB ILE A 6 -8.223 3.292 -4.052 1.00 0.00 C ATOM 86 CG1 ILE A 6 -7.346 4.346 -4.735 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.957 3.894 -2.862 1.00 0.00 C ATOM 88 CD1 ILE A 6 -7.540 4.412 -6.234 1.00 0.00 C ATOM 0 H ILE A 6 -5.900 3.383 -2.857 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.012 1.369 -3.093 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.962 2.944 -4.773 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.565 5.323 -4.305 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.299 4.130 -4.521 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.554 4.743 -3.194 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.610 3.142 -2.419 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.233 4.229 -2.119 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.888 5.179 -6.652 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.293 3.446 -6.676 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.578 4.658 -6.456 1.00 0.00 H new ATOM 100 N LEU A 7 -5.671 0.687 -4.619 1.00 0.00 N ATOM 101 CA LEU A 7 -4.987 0.002 -5.710 1.00 0.00 C ATOM 102 C LEU A 7 -5.357 -1.480 -5.738 1.00 0.00 C ATOM 103 O LEU A 7 -5.473 -2.117 -4.691 1.00 0.00 O ATOM 104 CB LEU A 7 -3.472 0.160 -5.568 1.00 0.00 C ATOM 105 CG LEU A 7 -2.707 0.288 -6.888 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.550 1.264 -6.741 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.205 -1.074 -7.344 1.00 0.00 C ATOM 0 H LEU A 7 -5.249 0.546 -3.701 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.306 0.455 -6.649 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.269 1.043 -4.961 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.082 -0.699 -5.022 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.387 0.676 -7.646 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.018 1.342 -7.689 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.934 2.244 -6.459 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.868 0.906 -5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.663 -0.966 -8.284 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.539 -1.489 -6.587 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.052 -1.744 -7.489 1.00 0.00 H new ATOM 119 N PRO A 8 -5.546 -2.052 -6.941 1.00 0.00 N ATOM 120 CA PRO A 8 -5.903 -3.467 -7.092 1.00 0.00 C ATOM 121 C PRO A 8 -4.749 -4.396 -6.730 1.00 0.00 C ATOM 122 O PRO A 8 -3.881 -4.675 -7.557 1.00 0.00 O ATOM 123 CB PRO A 8 -6.243 -3.591 -8.579 1.00 0.00 C ATOM 124 CG PRO A 8 -5.472 -2.499 -9.235 1.00 0.00 C ATOM 125 CD PRO A 8 -5.428 -1.369 -8.244 1.00 0.00 C ATOM 0 HA PRO A 8 -6.719 -3.755 -6.429 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.958 -4.568 -8.970 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.313 -3.479 -8.751 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.466 -2.832 -9.492 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.951 -2.186 -10.163 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.499 -0.805 -8.319 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.243 -0.663 -8.403 1.00 0.00 H new ATOM 133 N LYS A 9 -4.746 -4.871 -5.489 1.00 0.00 N ATOM 134 CA LYS A 9 -3.698 -5.768 -5.017 1.00 0.00 C ATOM 135 C LYS A 9 -2.330 -5.100 -5.108 1.00 0.00 C ATOM 136 O LYS A 9 -1.494 -5.480 -5.928 1.00 0.00 O ATOM 137 CB LYS A 9 -3.705 -7.065 -5.830 1.00 0.00 C ATOM 138 CG LYS A 9 -4.602 -8.144 -5.248 1.00 0.00 C ATOM 139 CD LYS A 9 -4.135 -9.534 -5.650 1.00 0.00 C ATOM 140 CE LYS A 9 -5.311 -10.460 -5.921 1.00 0.00 C ATOM 141 NZ LYS A 9 -6.003 -10.120 -7.195 1.00 0.00 N ATOM 0 H LYS A 9 -5.457 -4.650 -4.792 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.896 -6.003 -3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.029 -6.844 -6.847 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.687 -7.448 -5.896 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.612 -8.063 -4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.626 -7.990 -5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.511 -9.466 -6.541 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.515 -9.954 -4.858 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.959 -11.491 -5.963 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.020 -10.398 -5.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.636 -10.900 -7.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.560 -9.251 -7.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.297 -9.971 -7.944 1.00 0.00 H new ATOM 155 N CYS A 10 -2.109 -4.101 -4.260 1.00 0.00 N ATOM 156 CA CYS A 10 -0.843 -3.377 -4.243 1.00 0.00 C ATOM 157 C CYS A 10 0.320 -4.319 -3.954 1.00 0.00 C ATOM 158 O CYS A 10 1.139 -4.599 -4.831 1.00 0.00 O ATOM 159 CB CYS A 10 -0.885 -2.260 -3.198 1.00 0.00 C ATOM 160 SG CYS A 10 -0.188 -0.677 -3.772 1.00 0.00 S ATOM 0 H CYS A 10 -2.791 -3.774 -3.575 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.691 -2.937 -5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.920 -2.100 -2.894 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.339 -2.585 -2.312 1.00 0.00 H new ATOM 165 N ALA A 11 0.387 -4.808 -2.720 1.00 0.00 N ATOM 166 CA ALA A 11 1.450 -5.720 -2.316 1.00 0.00 C ATOM 167 C ALA A 11 0.927 -7.146 -2.176 1.00 0.00 C ATOM 168 O ALA A 11 1.666 -8.110 -2.373 1.00 0.00 O ATOM 169 CB ALA A 11 2.075 -5.254 -1.010 1.00 0.00 C ATOM 0 H ALA A 11 -0.283 -4.588 -1.983 1.00 0.00 H new ATOM 0 HA ALA A 11 2.214 -5.717 -3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.867 -5.944 -0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.493 -4.256 -1.142 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.313 -5.228 -0.231 1.00 0.00 H new ATOM 175 N ALA A 12 -0.352 -7.271 -1.834 1.00 0.00 N ATOM 176 CA ALA A 12 -0.974 -8.579 -1.667 1.00 0.00 C ATOM 177 C ALA A 12 -0.315 -9.361 -0.537 1.00 0.00 C ATOM 178 O ALA A 12 -0.173 -10.582 -0.614 1.00 0.00 O ATOM 179 CB ALA A 12 -0.904 -9.367 -2.968 1.00 0.00 C ATOM 0 H ALA A 12 -0.977 -6.482 -1.667 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.020 -8.425 -1.404 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.372 -10.341 -2.829 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.428 -8.821 -3.753 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.139 -9.503 -3.255 1.00 0.00 H new ATOM 185 N ALA A 13 0.085 -8.652 0.513 1.00 0.00 N ATOM 186 CA ALA A 13 0.729 -9.282 1.660 1.00 0.00 C ATOM 187 C ALA A 13 0.364 -8.570 2.960 1.00 0.00 C ATOM 188 O ALA A 13 1.067 -8.694 3.964 1.00 0.00 O ATOM 189 CB ALA A 13 2.238 -9.299 1.472 1.00 0.00 C ATOM 0 H ALA A 13 -0.025 -7.641 0.594 1.00 0.00 H new ATOM 0 HA ALA A 13 0.368 -10.308 1.728 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.707 -9.772 2.335 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.486 -9.860 0.571 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.604 -8.277 1.375 1.00 0.00 H new ATOM 195 N ALA A 14 -0.738 -7.824 2.939 1.00 0.00 N ATOM 196 CA ALA A 14 -1.194 -7.095 4.119 1.00 0.00 C ATOM 197 C ALA A 14 -0.083 -6.225 4.699 1.00 0.00 C ATOM 198 O ALA A 14 -0.072 -5.933 5.895 1.00 0.00 O ATOM 199 CB ALA A 14 -1.709 -8.066 5.170 1.00 0.00 C ATOM 0 H ALA A 14 -1.332 -7.709 2.118 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.008 -6.437 3.814 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.046 -7.510 6.045 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.542 -8.638 4.760 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.909 -8.747 5.459 1.00 0.00 H new ATOM 205 N ASN A 15 0.851 -5.813 3.846 1.00 0.00 N ATOM 206 CA ASN A 15 1.964 -4.978 4.278 1.00 0.00 C ATOM 207 C ASN A 15 1.800 -3.550 3.780 1.00 0.00 C ATOM 208 O ASN A 15 1.528 -3.312 2.603 1.00 0.00 O ATOM 209 CB ASN A 15 3.292 -5.556 3.786 1.00 0.00 C ATOM 210 CG ASN A 15 3.203 -6.116 2.378 1.00 0.00 C ATOM 211 OD1 ASN A 15 2.237 -5.864 1.658 1.00 0.00 O ATOM 212 ND2 ASN A 15 4.213 -6.880 1.980 1.00 0.00 N ATOM 0 H ASN A 15 0.858 -6.044 2.853 1.00 0.00 H new ATOM 0 HA ASN A 15 1.968 -4.964 5.368 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.055 -4.778 3.815 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.614 -6.344 4.466 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.208 -7.285 1.044 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.994 -7.062 2.611 1.00 0.00 H new ATOM 219 N VAL A 16 1.962 -2.610 4.697 1.00 0.00 N ATOM 220 CA VAL A 16 1.832 -1.197 4.388 1.00 0.00 C ATOM 221 C VAL A 16 3.204 -0.550 4.210 1.00 0.00 C ATOM 222 O VAL A 16 3.439 0.176 3.243 1.00 0.00 O ATOM 223 CB VAL A 16 1.043 -0.484 5.507 1.00 0.00 C ATOM 224 CG1 VAL A 16 1.582 0.916 5.782 1.00 0.00 C ATOM 225 CG2 VAL A 16 -0.435 -0.429 5.159 1.00 0.00 C ATOM 0 H VAL A 16 2.186 -2.805 5.673 1.00 0.00 H new ATOM 0 HA VAL A 16 1.287 -1.097 3.449 1.00 0.00 H new ATOM 0 HB VAL A 16 1.171 -1.065 6.420 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.998 1.381 6.576 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.625 0.850 6.090 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.508 1.519 4.877 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.978 0.077 5.957 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.569 0.118 4.226 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.820 -1.442 5.044 1.00 0.00 H new ATOM 235 N ALA A 17 4.107 -0.820 5.149 1.00 0.00 N ATOM 236 CA ALA A 17 5.458 -0.267 5.096 1.00 0.00 C ATOM 237 C ALA A 17 6.086 -0.483 3.723 1.00 0.00 C ATOM 238 O ALA A 17 6.936 0.296 3.289 1.00 0.00 O ATOM 239 CB ALA A 17 6.325 -0.892 6.178 1.00 0.00 C ATOM 0 H ALA A 17 3.928 -1.418 5.956 1.00 0.00 H new ATOM 0 HA ALA A 17 5.392 0.807 5.272 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.329 -0.471 6.128 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.893 -0.683 7.157 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.375 -1.970 6.026 1.00 0.00 H new ATOM 245 N ALA A 18 5.659 -1.541 3.043 1.00 0.00 N ATOM 246 CA ALA A 18 6.174 -1.858 1.718 1.00 0.00 C ATOM 247 C ALA A 18 5.313 -1.227 0.629 1.00 0.00 C ATOM 248 O ALA A 18 5.781 -0.992 -0.485 1.00 0.00 O ATOM 249 CB ALA A 18 6.249 -3.366 1.529 1.00 0.00 C ATOM 0 H ALA A 18 4.956 -2.194 3.389 1.00 0.00 H new ATOM 0 HA ALA A 18 7.178 -1.442 1.635 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.635 -3.589 0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.912 -3.794 2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.253 -3.796 1.636 1.00 0.00 H new ATOM 255 N HIS A 19 4.051 -0.958 0.953 1.00 0.00 N ATOM 256 CA HIS A 19 3.131 -0.356 -0.004 1.00 0.00 C ATOM 257 C HIS A 19 3.372 1.152 -0.119 1.00 0.00 C ATOM 258 O HIS A 19 3.509 1.686 -1.214 1.00 0.00 O ATOM 259 CB HIS A 19 1.674 -0.652 0.401 1.00 0.00 C ATOM 260 CG HIS A 19 0.809 0.566 0.541 1.00 0.00 C ATOM 261 ND1 HIS A 19 -0.001 1.008 -0.482 1.00 0.00 N ATOM 262 CD2 HIS A 19 0.693 1.415 1.593 1.00 0.00 C ATOM 263 CE1 HIS A 19 -0.577 2.105 -0.035 1.00 0.00 C ATOM 264 NE2 HIS A 19 -0.191 2.392 1.217 1.00 0.00 N ATOM 0 H HIS A 19 3.644 -1.147 1.869 1.00 0.00 H new ATOM 0 HA HIS A 19 3.313 -0.797 -0.984 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.230 -1.314 -0.343 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.676 -1.192 1.348 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.200 1.336 2.543 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.274 2.700 -0.606 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.497 3.185 1.781 1.00 0.00 H new ATOM 272 N THR A 20 3.416 1.835 1.021 1.00 0.00 N ATOM 273 CA THR A 20 3.630 3.282 1.044 1.00 0.00 C ATOM 274 C THR A 20 4.772 3.704 0.118 1.00 0.00 C ATOM 275 O THR A 20 4.795 4.830 -0.378 1.00 0.00 O ATOM 276 CB THR A 20 3.918 3.752 2.470 1.00 0.00 C ATOM 277 OG1 THR A 20 4.250 5.129 2.488 1.00 0.00 O ATOM 278 CG2 THR A 20 5.053 2.998 3.131 1.00 0.00 C ATOM 0 H THR A 20 3.306 1.411 1.942 1.00 0.00 H new ATOM 0 HA THR A 20 2.716 3.753 0.683 1.00 0.00 H new ATOM 0 HB THR A 20 3.001 3.560 3.027 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.429 5.410 3.410 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.205 3.381 4.140 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.806 1.937 3.179 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.966 3.132 2.551 1.00 0.00 H new ATOM 286 N THR A 21 5.718 2.797 -0.111 1.00 0.00 N ATOM 287 CA THR A 21 6.860 3.081 -0.977 1.00 0.00 C ATOM 288 C THR A 21 6.412 3.673 -2.313 1.00 0.00 C ATOM 289 O THR A 21 7.042 4.591 -2.839 1.00 0.00 O ATOM 290 CB THR A 21 7.669 1.804 -1.216 1.00 0.00 C ATOM 291 OG1 THR A 21 8.936 2.110 -1.771 1.00 0.00 O ATOM 292 CG2 THR A 21 6.987 0.819 -2.144 1.00 0.00 C ATOM 0 H THR A 21 5.717 1.859 0.291 1.00 0.00 H new ATOM 0 HA THR A 21 7.487 3.818 -0.475 1.00 0.00 H new ATOM 0 HB THR A 21 7.767 1.340 -0.234 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.439 1.281 -1.915 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.618 -0.061 -2.267 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.028 0.522 -1.718 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.824 1.287 -3.115 1.00 0.00 H new ATOM 300 N HIS A 22 5.324 3.138 -2.853 1.00 0.00 N ATOM 301 CA HIS A 22 4.790 3.609 -4.131 1.00 0.00 C ATOM 302 C HIS A 22 3.578 4.503 -3.924 1.00 0.00 C ATOM 303 O HIS A 22 3.373 5.473 -4.653 1.00 0.00 O ATOM 304 CB HIS A 22 4.400 2.426 -5.023 1.00 0.00 C ATOM 305 CG HIS A 22 3.806 1.272 -4.271 1.00 0.00 C ATOM 306 ND1 HIS A 22 4.419 0.041 -4.193 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.659 1.166 -3.550 1.00 0.00 C ATOM 308 CE1 HIS A 22 3.682 -0.771 -3.459 1.00 0.00 C ATOM 309 NE2 HIS A 22 2.611 -0.115 -3.055 1.00 0.00 N ATOM 0 H HIS A 22 4.792 2.378 -2.429 1.00 0.00 H new ATOM 0 HA HIS A 22 5.575 4.187 -4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.684 2.767 -5.771 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.283 2.081 -5.561 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.924 1.942 -3.395 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.916 -1.800 -3.228 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.868 -0.497 -2.470 1.00 0.00 H new ATOM 318 N CYS A 23 2.773 4.159 -2.932 1.00 0.00 N ATOM 319 CA CYS A 23 1.572 4.905 -2.625 1.00 0.00 C ATOM 320 C CYS A 23 1.874 6.079 -1.697 1.00 0.00 C ATOM 321 O CYS A 23 2.565 5.925 -0.690 1.00 0.00 O ATOM 322 CB CYS A 23 0.565 3.965 -1.978 1.00 0.00 C ATOM 323 SG CYS A 23 -0.512 3.090 -3.162 1.00 0.00 S ATOM 0 H CYS A 23 2.936 3.358 -2.322 1.00 0.00 H new ATOM 0 HA CYS A 23 1.160 5.314 -3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.104 3.229 -1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.059 4.537 -1.291 1.00 0.00 H new ATOM 328 N PHE A 24 1.352 7.249 -2.044 1.00 0.00 N ATOM 329 CA PHE A 24 1.565 8.449 -1.242 1.00 0.00 C ATOM 330 C PHE A 24 0.315 8.798 -0.441 1.00 0.00 C ATOM 331 O PHE A 24 0.031 9.969 -0.193 1.00 0.00 O ATOM 332 CB PHE A 24 1.954 9.625 -2.140 1.00 0.00 C ATOM 333 CG PHE A 24 0.965 9.894 -3.238 1.00 0.00 C ATOM 334 CD1 PHE A 24 -0.119 10.731 -3.023 1.00 0.00 C ATOM 335 CD2 PHE A 24 1.119 9.311 -4.486 1.00 0.00 C ATOM 336 CE1 PHE A 24 -1.030 10.981 -4.032 1.00 0.00 C ATOM 337 CE2 PHE A 24 0.211 9.556 -5.498 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.865 10.393 -5.271 1.00 0.00 C ATOM 0 H PHE A 24 0.778 7.393 -2.875 1.00 0.00 H new ATOM 0 HA PHE A 24 2.378 8.249 -0.544 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.057 10.521 -1.528 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.930 9.427 -2.582 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.253 11.193 -2.056 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.959 8.657 -4.670 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.870 11.635 -3.852 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.342 9.094 -6.465 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.576 10.587 -6.061 1.00 0.00 H new ATOM 348 N LYS A 25 -0.429 7.772 -0.039 1.00 0.00 N ATOM 349 CA LYS A 25 -1.649 7.970 0.735 1.00 0.00 C ATOM 350 C LYS A 25 -2.660 8.800 -0.047 1.00 0.00 C ATOM 351 O LYS A 25 -3.647 9.261 0.565 1.00 0.00 O ATOM 352 CB LYS A 25 -1.329 8.655 2.065 1.00 0.00 C ATOM 353 CG LYS A 25 -0.979 7.684 3.181 1.00 0.00 C ATOM 354 CD LYS A 25 -0.816 8.400 4.512 1.00 0.00 C ATOM 355 CE LYS A 25 0.036 7.593 5.478 1.00 0.00 C ATOM 356 NZ LYS A 25 1.476 7.611 5.099 1.00 0.00 N ATOM 357 OXT LYS A 25 -2.458 8.985 -1.266 1.00 1.00 O ATOM 0 H LYS A 25 -0.208 6.796 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.086 6.991 0.934 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.496 9.343 1.919 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.187 9.254 2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.761 6.929 3.266 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.056 7.160 2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.357 9.375 4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.797 8.579 4.953 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.079 7.994 6.485 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.320 6.563 5.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.048 7.260 5.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.624 7.002 4.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.762 8.584 4.870 1.00 0.00 H new TER 371 LYS A 25 HETATM 372 ZN ZN A 26 -0.850 0.973 -2.311 1.00 1.00 ZN