USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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+ 164:sc= -0.473 (180deg=-0.726) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -164:sc=-0.000475 (180deg=-0.249) USER MOD Single : A 15 ASN : amide:sc= -0.534 X(o=-0.53,f=-0.16) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -6! C(o=-6!,f=-9.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.180 4.498 3.513 1.00 0.00 N ATOM 2 CA ALA A 1 -1.826 3.418 4.303 1.00 0.00 C ATOM 3 C ALA A 1 -2.561 2.439 3.393 1.00 0.00 C ATOM 4 O ALA A 1 -3.411 2.835 2.597 1.00 0.00 O ATOM 5 CB ALA A 1 -2.786 4.013 5.322 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.924 5.284 4.144 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.322 4.128 3.056 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.841 4.839 2.786 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.045 2.870 4.831 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.252 3.211 5.894 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.238 4.670 5.998 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.556 4.585 4.805 1.00 0.00 H new ATOM 13 N VAL A 2 -2.226 1.158 3.518 1.00 0.00 N ATOM 14 CA VAL A 2 -2.853 0.122 2.708 1.00 0.00 C ATOM 15 C VAL A 2 -4.364 0.093 2.925 1.00 0.00 C ATOM 16 O VAL A 2 -5.123 -0.262 2.024 1.00 0.00 O ATOM 17 CB VAL A 2 -2.268 -1.269 3.026 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.530 -1.645 4.476 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.840 -2.319 2.084 1.00 0.00 C ATOM 0 H VAL A 2 -1.524 0.814 4.173 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.646 0.364 1.666 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.189 -1.228 2.877 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.109 -2.630 4.678 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.065 -0.910 5.132 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.604 -1.666 4.658 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.415 -3.294 2.324 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.923 -2.358 2.197 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.592 -2.059 1.055 1.00 0.00 H new ATOM 29 N SER A 3 -4.792 0.470 4.125 1.00 0.00 N ATOM 30 CA SER A 3 -6.211 0.488 4.460 1.00 0.00 C ATOM 31 C SER A 3 -6.974 1.441 3.544 1.00 0.00 C ATOM 32 O SER A 3 -8.137 1.206 3.218 1.00 0.00 O ATOM 33 CB SER A 3 -6.407 0.899 5.920 1.00 0.00 C ATOM 34 OG SER A 3 -6.051 -0.154 6.799 1.00 0.00 O ATOM 0 H SER A 3 -4.176 0.767 4.882 1.00 0.00 H new ATOM 0 HA SER A 3 -6.605 -0.518 4.318 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.802 1.779 6.138 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.447 1.179 6.086 1.00 0.00 H new ATOM 0 HG SER A 3 -6.184 0.135 7.726 1.00 0.00 H new ATOM 40 N ALA A 4 -6.311 2.518 3.134 1.00 0.00 N ATOM 41 CA ALA A 4 -6.927 3.505 2.256 1.00 0.00 C ATOM 42 C ALA A 4 -6.274 3.502 0.878 1.00 0.00 C ATOM 43 O ALA A 4 -6.267 4.518 0.182 1.00 0.00 O ATOM 44 CB ALA A 4 -6.840 4.890 2.880 1.00 0.00 C ATOM 0 H ALA A 4 -5.348 2.729 3.396 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.976 3.238 2.130 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.303 5.619 2.215 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.360 4.891 3.838 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.794 5.154 3.035 1.00 0.00 H new ATOM 50 N CYS A 5 -5.726 2.355 0.489 1.00 0.00 N ATOM 51 CA CYS A 5 -5.071 2.223 -0.808 1.00 0.00 C ATOM 52 C CYS A 5 -6.101 2.117 -1.928 1.00 0.00 C ATOM 53 O CYS A 5 -7.156 1.503 -1.762 1.00 0.00 O ATOM 54 CB CYS A 5 -4.158 0.993 -0.816 1.00 0.00 C ATOM 55 SG CYS A 5 -3.400 0.629 -2.432 1.00 0.00 S ATOM 0 H CYS A 5 -5.722 1.505 1.052 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.468 3.115 -0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.366 1.139 -0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.735 0.125 -0.495 1.00 0.00 H new ATOM 60 N ALA A 6 -5.784 2.717 -3.069 1.00 0.00 N ATOM 61 CA ALA A 6 -6.676 2.691 -4.221 1.00 0.00 C ATOM 62 C ALA A 6 -6.179 1.709 -5.280 1.00 0.00 C ATOM 63 O ALA A 6 -6.950 1.241 -6.116 1.00 0.00 O ATOM 64 CB ALA A 6 -6.812 4.085 -4.814 1.00 0.00 C ATOM 0 H ALA A 6 -4.915 3.228 -3.221 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.656 2.354 -3.883 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.481 4.051 -5.674 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.220 4.762 -4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.832 4.443 -5.131 1.00 0.00 H new ATOM 70 N LEU A 7 -4.884 1.404 -5.239 1.00 0.00 N ATOM 71 CA LEU A 7 -4.288 0.479 -6.198 1.00 0.00 C ATOM 72 C LEU A 7 -4.868 -0.926 -6.037 1.00 0.00 C ATOM 73 O LEU A 7 -5.062 -1.399 -4.917 1.00 0.00 O ATOM 74 CB LEU A 7 -2.769 0.437 -6.019 1.00 0.00 C ATOM 75 CG LEU A 7 -1.997 1.510 -6.790 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.603 1.691 -6.206 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.918 1.150 -8.266 1.00 0.00 C ATOM 0 H LEU A 7 -4.230 1.783 -4.554 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.522 0.836 -7.201 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.540 0.538 -4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.408 -0.543 -6.331 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.532 2.455 -6.695 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.070 2.458 -6.768 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.682 1.995 -5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.057 0.750 -6.269 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.366 1.923 -8.800 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.407 0.194 -8.381 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.925 1.074 -8.676 1.00 0.00 H new ATOM 89 N PRO A 8 -5.152 -1.614 -7.157 1.00 0.00 N ATOM 90 CA PRO A 8 -5.710 -2.967 -7.131 1.00 0.00 C ATOM 91 C PRO A 8 -4.649 -4.026 -6.843 1.00 0.00 C ATOM 92 O PRO A 8 -3.575 -4.022 -7.447 1.00 0.00 O ATOM 93 CB PRO A 8 -6.264 -3.137 -8.544 1.00 0.00 C ATOM 94 CG PRO A 8 -5.378 -2.294 -9.394 1.00 0.00 C ATOM 95 CD PRO A 8 -4.953 -1.129 -8.538 1.00 0.00 C ATOM 0 HA PRO A 8 -6.454 -3.091 -6.344 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.239 -4.181 -8.857 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.302 -2.810 -8.606 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.512 -2.862 -9.736 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.905 -1.950 -10.284 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.913 -0.857 -8.720 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.555 -0.243 -8.741 1.00 0.00 H new ATOM 103 N LYS A 9 -4.956 -4.930 -5.920 1.00 0.00 N ATOM 104 CA LYS A 9 -4.028 -5.995 -5.552 1.00 0.00 C ATOM 105 C LYS A 9 -2.694 -5.419 -5.087 1.00 0.00 C ATOM 106 O LYS A 9 -1.649 -6.054 -5.229 1.00 0.00 O ATOM 107 CB LYS A 9 -3.804 -6.936 -6.738 1.00 0.00 C ATOM 108 CG LYS A 9 -5.051 -7.701 -7.153 1.00 0.00 C ATOM 109 CD LYS A 9 -4.757 -9.177 -7.367 1.00 0.00 C ATOM 110 CE LYS A 9 -5.129 -10.003 -6.148 1.00 0.00 C ATOM 111 NZ LYS A 9 -4.396 -9.556 -4.930 1.00 0.00 N ATOM 0 H LYS A 9 -5.840 -4.948 -5.412 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.467 -6.557 -4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.444 -6.356 -7.588 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.019 -7.648 -6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.819 -7.590 -6.387 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.453 -7.273 -8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.311 -9.537 -8.234 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.698 -9.309 -7.588 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.202 -9.930 -5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.908 -11.053 -6.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.460 -10.291 -4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.397 -9.390 -5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.818 -8.675 -4.575 1.00 0.00 H new ATOM 125 N CYS A 10 -2.738 -4.213 -4.529 1.00 0.00 N ATOM 126 CA CYS A 10 -1.534 -3.551 -4.041 1.00 0.00 C ATOM 127 C CYS A 10 -0.895 -4.347 -2.908 1.00 0.00 C ATOM 128 O CYS A 10 0.316 -4.569 -2.897 1.00 0.00 O ATOM 129 CB CYS A 10 -1.868 -2.137 -3.562 1.00 0.00 C ATOM 130 SG CYS A 10 -0.469 -0.973 -3.639 1.00 0.00 S ATOM 0 H CYS A 10 -3.595 -3.674 -4.404 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.821 -3.492 -4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.686 -1.745 -4.166 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.227 -2.189 -2.534 1.00 0.00 H new ATOM 135 N ALA A 11 -1.718 -4.772 -1.953 1.00 0.00 N ATOM 136 CA ALA A 11 -1.236 -5.542 -0.814 1.00 0.00 C ATOM 137 C ALA A 11 -0.540 -6.821 -1.270 1.00 0.00 C ATOM 138 O ALA A 11 -1.188 -7.771 -1.707 1.00 0.00 O ATOM 139 CB ALA A 11 -2.386 -5.872 0.125 1.00 0.00 C ATOM 0 H ALA A 11 -2.723 -4.595 -1.947 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.507 -4.933 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.011 -6.447 0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.838 -4.948 0.486 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.135 -6.457 -0.409 1.00 0.00 H new ATOM 145 N ALA A 12 0.785 -6.836 -1.164 1.00 0.00 N ATOM 146 CA ALA A 12 1.571 -7.997 -1.565 1.00 0.00 C ATOM 147 C ALA A 12 1.476 -9.109 -0.525 1.00 0.00 C ATOM 148 O ALA A 12 1.580 -10.291 -0.855 1.00 0.00 O ATOM 149 CB ALA A 12 3.022 -7.600 -1.787 1.00 0.00 C ATOM 0 H ALA A 12 1.337 -6.057 -0.804 1.00 0.00 H new ATOM 0 HA ALA A 12 1.163 -8.376 -2.502 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.597 -8.476 -2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.077 -6.845 -2.571 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.433 -7.194 -0.863 1.00 0.00 H new ATOM 155 N ALA A 13 1.282 -8.723 0.731 1.00 0.00 N ATOM 156 CA ALA A 13 1.175 -9.688 1.819 1.00 0.00 C ATOM 157 C ALA A 13 0.760 -9.006 3.118 1.00 0.00 C ATOM 158 O ALA A 13 1.196 -9.396 4.201 1.00 0.00 O ATOM 159 CB ALA A 13 2.492 -10.423 2.003 1.00 0.00 C ATOM 0 H ALA A 13 1.196 -7.749 1.021 1.00 0.00 H new ATOM 0 HA ALA A 13 0.403 -10.411 1.557 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.398 -11.140 2.818 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.746 -10.950 1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.279 -9.706 2.239 1.00 0.00 H new ATOM 165 N ALA A 14 -0.086 -7.986 3.004 1.00 0.00 N ATOM 166 CA ALA A 14 -0.561 -7.250 4.170 1.00 0.00 C ATOM 167 C ALA A 14 0.591 -6.538 4.874 1.00 0.00 C ATOM 168 O ALA A 14 0.850 -6.769 6.055 1.00 0.00 O ATOM 169 CB ALA A 14 -1.275 -8.187 5.133 1.00 0.00 C ATOM 0 H ALA A 14 -0.457 -7.651 2.115 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.268 -6.494 3.829 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.624 -7.623 5.998 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.127 -8.645 4.631 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.586 -8.966 5.461 1.00 0.00 H new ATOM 175 N ASN A 15 1.277 -5.669 4.139 1.00 0.00 N ATOM 176 CA ASN A 15 2.401 -4.920 4.690 1.00 0.00 C ATOM 177 C ASN A 15 2.367 -3.475 4.232 1.00 0.00 C ATOM 178 O ASN A 15 2.801 -3.139 3.130 1.00 0.00 O ATOM 179 CB ASN A 15 3.727 -5.570 4.292 1.00 0.00 C ATOM 180 CG ASN A 15 4.808 -5.367 5.336 1.00 0.00 C ATOM 181 OD1 ASN A 15 4.661 -5.780 6.486 1.00 0.00 O ATOM 182 ND2 ASN A 15 5.901 -4.725 4.939 1.00 0.00 N ATOM 0 H ASN A 15 1.074 -5.466 3.160 1.00 0.00 H new ATOM 0 HA ASN A 15 2.315 -4.937 5.777 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.573 -6.638 4.136 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.061 -5.154 3.342 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.661 -4.557 5.598 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.980 -4.400 3.975 1.00 0.00 H new ATOM 189 N VAL A 16 1.852 -2.627 5.107 1.00 0.00 N ATOM 190 CA VAL A 16 1.746 -1.202 4.851 1.00 0.00 C ATOM 191 C VAL A 16 3.031 -0.648 4.235 1.00 0.00 C ATOM 192 O VAL A 16 2.989 0.127 3.280 1.00 0.00 O ATOM 193 CB VAL A 16 1.428 -0.470 6.170 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.001 0.942 6.190 1.00 0.00 C ATOM 195 CG2 VAL A 16 -0.074 -0.443 6.410 1.00 0.00 C ATOM 0 H VAL A 16 1.494 -2.910 6.019 1.00 0.00 H new ATOM 0 HA VAL A 16 0.941 -1.038 4.135 1.00 0.00 H new ATOM 0 HB VAL A 16 1.906 -1.024 6.978 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.754 1.422 7.137 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.084 0.897 6.078 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.575 1.519 5.369 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.284 0.077 7.345 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.565 0.077 5.587 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.451 -1.464 6.470 1.00 0.00 H new ATOM 205 N ALA A 17 4.172 -1.055 4.785 1.00 0.00 N ATOM 206 CA ALA A 17 5.463 -0.599 4.284 1.00 0.00 C ATOM 207 C ALA A 17 5.604 -0.904 2.797 1.00 0.00 C ATOM 208 O ALA A 17 5.953 -0.030 2.004 1.00 0.00 O ATOM 209 CB ALA A 17 6.594 -1.244 5.070 1.00 0.00 C ATOM 0 H ALA A 17 4.228 -1.698 5.575 1.00 0.00 H new ATOM 0 HA ALA A 17 5.520 0.481 4.417 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.551 -0.894 4.684 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.506 -0.974 6.122 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.536 -2.328 4.968 1.00 0.00 H new ATOM 215 N ALA A 18 5.318 -2.147 2.425 1.00 0.00 N ATOM 216 CA ALA A 18 5.400 -2.562 1.032 1.00 0.00 C ATOM 217 C ALA A 18 4.425 -1.763 0.172 1.00 0.00 C ATOM 218 O ALA A 18 4.600 -1.649 -1.041 1.00 0.00 O ATOM 219 CB ALA A 18 5.120 -4.052 0.906 1.00 0.00 C ATOM 0 H ALA A 18 5.028 -2.883 3.069 1.00 0.00 H new ATOM 0 HA ALA A 18 6.411 -2.366 0.675 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.185 -4.347 -0.141 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.854 -4.611 1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.120 -4.267 1.282 1.00 0.00 H new ATOM 225 N HIS A 19 3.396 -1.211 0.811 1.00 0.00 N ATOM 226 CA HIS A 19 2.393 -0.420 0.111 1.00 0.00 C ATOM 227 C HIS A 19 2.783 1.060 0.057 1.00 0.00 C ATOM 228 O HIS A 19 2.985 1.616 -1.019 1.00 0.00 O ATOM 229 CB HIS A 19 1.022 -0.595 0.780 1.00 0.00 C ATOM 230 CG HIS A 19 0.144 0.617 0.695 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.503 0.979 -0.466 1.00 0.00 N ATOM 232 CD2 HIS A 19 -0.111 1.547 1.648 1.00 0.00 C ATOM 233 CE1 HIS A 19 -1.117 2.110 -0.195 1.00 0.00 C ATOM 234 NE2 HIS A 19 -0.914 2.494 1.072 1.00 0.00 N ATOM 0 H HIS A 19 3.237 -1.299 1.815 1.00 0.00 H new ATOM 0 HA HIS A 19 2.334 -0.781 -0.916 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.508 -1.437 0.317 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.171 -0.851 1.829 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.250 1.542 2.666 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.712 2.662 -0.907 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.286 3.331 1.521 1.00 0.00 H new ATOM 242 N MET A 20 2.876 1.697 1.218 1.00 0.00 N ATOM 243 CA MET A 20 3.227 3.116 1.284 1.00 0.00 C ATOM 244 C MET A 20 4.473 3.434 0.454 1.00 0.00 C ATOM 245 O MET A 20 4.675 4.577 0.039 1.00 0.00 O ATOM 246 CB MET A 20 3.450 3.537 2.737 1.00 0.00 C ATOM 247 CG MET A 20 2.961 4.942 3.046 1.00 0.00 C ATOM 248 SD MET A 20 3.878 5.718 4.391 1.00 0.00 S ATOM 249 CE MET A 20 3.325 4.739 5.785 1.00 0.00 C ATOM 0 H MET A 20 2.715 1.258 2.125 1.00 0.00 H new ATOM 0 HA MET A 20 2.394 3.679 0.864 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.940 2.832 3.393 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.514 3.473 2.966 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.047 5.557 2.151 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.903 4.905 3.307 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.805 5.098 6.695 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.243 4.828 5.886 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.589 3.694 5.623 1.00 0.00 H new ATOM 259 N THR A 21 5.309 2.426 0.221 1.00 0.00 N ATOM 260 CA THR A 21 6.536 2.607 -0.551 1.00 0.00 C ATOM 261 C THR A 21 6.263 3.237 -1.918 1.00 0.00 C ATOM 262 O THR A 21 7.153 3.842 -2.517 1.00 0.00 O ATOM 263 CB THR A 21 7.249 1.266 -0.730 1.00 0.00 C ATOM 264 OG1 THR A 21 8.511 1.448 -1.347 1.00 0.00 O ATOM 265 CG2 THR A 21 6.467 0.279 -1.568 1.00 0.00 C ATOM 0 H THR A 21 5.159 1.474 0.556 1.00 0.00 H new ATOM 0 HA THR A 21 7.176 3.290 0.008 1.00 0.00 H new ATOM 0 HB THR A 21 7.355 0.859 0.276 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.952 0.579 -1.452 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.030 -0.650 -1.655 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.507 0.079 -1.093 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.300 0.697 -2.561 1.00 0.00 H new ATOM 273 N HIS A 22 5.037 3.089 -2.414 1.00 0.00 N ATOM 274 CA HIS A 22 4.670 3.647 -3.716 1.00 0.00 C ATOM 275 C HIS A 22 3.431 4.519 -3.606 1.00 0.00 C ATOM 276 O HIS A 22 3.284 5.510 -4.322 1.00 0.00 O ATOM 277 CB HIS A 22 4.405 2.528 -4.728 1.00 0.00 C ATOM 278 CG HIS A 22 3.701 1.335 -4.150 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.229 0.064 -4.205 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.510 1.216 -3.499 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.403 -0.782 -3.619 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.355 -0.111 -3.181 1.00 0.00 N ATOM 0 H HIS A 22 4.284 2.591 -1.939 1.00 0.00 H new ATOM 0 HA HIS A 22 5.506 4.257 -4.058 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.808 2.928 -5.548 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.355 2.205 -5.154 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.818 2.015 -3.275 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.559 -1.846 -3.515 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.559 -0.513 -2.686 1.00 0.00 H new ATOM 291 N CYS A 23 2.539 4.126 -2.717 1.00 0.00 N ATOM 292 CA CYS A 23 1.296 4.837 -2.506 1.00 0.00 C ATOM 293 C CYS A 23 1.479 5.986 -1.520 1.00 0.00 C ATOM 294 O CYS A 23 1.546 5.774 -0.309 1.00 0.00 O ATOM 295 CB CYS A 23 0.259 3.853 -1.986 1.00 0.00 C ATOM 296 SG CYS A 23 -0.628 2.931 -3.289 1.00 0.00 S ATOM 0 H CYS A 23 2.657 3.306 -2.122 1.00 0.00 H new ATOM 0 HA CYS A 23 0.963 5.268 -3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.752 3.140 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.469 4.396 -1.383 1.00 0.00 H new ATOM 301 N ALA A 24 1.559 7.204 -2.046 1.00 0.00 N ATOM 302 CA ALA A 24 1.734 8.386 -1.213 1.00 0.00 C ATOM 303 C ALA A 24 1.554 9.664 -2.027 1.00 0.00 C ATOM 304 O ALA A 24 2.464 10.488 -2.118 1.00 0.00 O ATOM 305 CB ALA A 24 3.102 8.365 -0.549 1.00 0.00 C ATOM 0 H ALA A 24 1.505 7.397 -3.046 1.00 0.00 H new ATOM 0 HA ALA A 24 0.968 8.372 -0.438 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.219 9.254 0.071 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.191 7.475 0.074 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.878 8.351 -1.315 1.00 0.00 H new ATOM 311 N LYS A 25 0.374 9.821 -2.618 1.00 0.00 N ATOM 312 CA LYS A 25 0.074 10.998 -3.426 1.00 0.00 C ATOM 313 C LYS A 25 -1.358 11.467 -3.192 1.00 0.00 C ATOM 314 O LYS A 25 -2.190 10.637 -2.772 1.00 0.00 O ATOM 315 CB LYS A 25 0.288 10.692 -4.910 1.00 0.00 C ATOM 316 CG LYS A 25 0.788 11.883 -5.710 1.00 0.00 C ATOM 317 CD LYS A 25 0.760 11.601 -7.203 1.00 0.00 C ATOM 318 CE LYS A 25 -0.657 11.646 -7.752 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.871 10.633 -8.821 1.00 0.00 N ATOM 320 OXT LYS A 25 -1.634 12.661 -3.431 1.00 1.00 O ATOM 0 H LYS A 25 -0.390 9.148 -2.553 1.00 0.00 H new ATOM 0 HA LYS A 25 0.752 11.797 -3.126 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.003 9.875 -5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.651 10.344 -5.340 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.171 12.755 -5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.805 12.128 -5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.377 12.333 -7.724 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.196 10.621 -7.397 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.366 11.474 -6.942 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.861 12.641 -8.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.849 10.696 -9.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.212 10.812 -9.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.701 9.682 -8.437 1.00 0.00 H new TER 334 LYS A 25 HETATM 335 ZN ZN A 26 -1.109 0.850 -2.386 1.00 1.00 ZN