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+ -95:sc= 0.0418 (180deg=-0.0124) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.661) USER MOD Single : A 15 ASN : amide:sc= -1.87! C(o=-1.9!,f=-5.3!) 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= -5.49! C(o=-5.5!,f=-8.8!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.988 4.977 3.564 1.00 0.00 N ATOM 2 CA ALA A 1 -1.964 3.655 4.243 1.00 0.00 C ATOM 3 C ALA A 1 -2.634 2.587 3.385 1.00 0.00 C ATOM 4 O ALA A 1 -3.506 2.889 2.570 1.00 0.00 O ATOM 5 CB ALA A 1 -2.647 3.747 5.599 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.095 5.120 3.051 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.782 5.008 2.892 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.105 5.729 4.273 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.923 3.368 4.390 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.622 2.772 6.086 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.126 4.476 6.220 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.683 4.059 5.464 1.00 0.00 H new ATOM 13 N VAL A 2 -2.221 1.338 3.575 1.00 0.00 N ATOM 14 CA VAL A 2 -2.782 0.225 2.818 1.00 0.00 C ATOM 15 C VAL A 2 -4.285 0.107 3.050 1.00 0.00 C ATOM 16 O VAL A 2 -5.025 -0.333 2.170 1.00 0.00 O ATOM 17 CB VAL A 2 -2.103 -1.107 3.194 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.328 -1.431 4.664 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.608 -2.236 2.308 1.00 0.00 C ATOM 0 H VAL A 2 -1.501 1.072 4.246 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.597 0.430 1.764 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.030 -1.001 3.031 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.840 -2.375 4.907 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.908 -0.636 5.280 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.397 -1.514 4.859 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.116 -3.167 2.590 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.686 -2.342 2.433 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.384 -2.008 1.266 1.00 0.00 H new ATOM 29 N SER A 3 -4.729 0.501 4.238 1.00 0.00 N ATOM 30 CA SER A 3 -6.144 0.440 4.585 1.00 0.00 C ATOM 31 C SER A 3 -6.969 1.327 3.658 1.00 0.00 C ATOM 32 O SER A 3 -8.120 1.019 3.350 1.00 0.00 O ATOM 33 CB SER A 3 -6.354 0.866 6.039 1.00 0.00 C ATOM 34 OG SER A 3 -6.317 -0.252 6.909 1.00 0.00 O ATOM 0 H SER A 3 -4.129 0.866 4.978 1.00 0.00 H new ATOM 0 HA SER A 3 -6.478 -0.591 4.465 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.583 1.580 6.327 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.313 1.375 6.137 1.00 0.00 H new ATOM 0 HG SER A 3 -6.452 0.047 7.832 1.00 0.00 H new ATOM 40 N ALA A 4 -6.373 2.430 3.217 1.00 0.00 N ATOM 41 CA ALA A 4 -7.052 3.361 2.325 1.00 0.00 C ATOM 42 C ALA A 4 -6.387 3.397 0.953 1.00 0.00 C ATOM 43 O ALA A 4 -6.436 4.409 0.254 1.00 0.00 O ATOM 44 CB ALA A 4 -7.076 4.754 2.937 1.00 0.00 C ATOM 0 H ALA A 4 -5.421 2.700 3.463 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.077 3.014 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.586 5.440 2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.605 4.724 3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.054 5.098 3.100 1.00 0.00 H new ATOM 50 N CYS A 5 -5.764 2.286 0.573 1.00 0.00 N ATOM 51 CA CYS A 5 -5.088 2.190 -0.716 1.00 0.00 C ATOM 52 C CYS A 5 -6.100 2.125 -1.855 1.00 0.00 C ATOM 53 O CYS A 5 -7.182 1.555 -1.709 1.00 0.00 O ATOM 54 CB CYS A 5 -4.179 0.958 -0.747 1.00 0.00 C ATOM 55 SG CYS A 5 -3.442 0.604 -2.376 1.00 0.00 S ATOM 0 H CYS A 5 -5.713 1.439 1.140 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.478 3.083 -0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.377 1.095 -0.022 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.754 0.090 -0.426 1.00 0.00 H new ATOM 60 N ALA A 6 -5.737 2.707 -2.992 1.00 0.00 N ATOM 61 CA ALA A 6 -6.606 2.715 -4.161 1.00 0.00 C ATOM 62 C ALA A 6 -6.073 1.784 -5.246 1.00 0.00 C ATOM 63 O ALA A 6 -6.823 1.330 -6.110 1.00 0.00 O ATOM 64 CB ALA A 6 -6.751 4.130 -4.701 1.00 0.00 C ATOM 0 H ALA A 6 -4.844 3.181 -3.129 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.588 2.352 -3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.403 4.121 -5.574 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.183 4.770 -3.932 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.771 4.514 -4.984 1.00 0.00 H new ATOM 70 N LEU A 7 -4.773 1.503 -5.196 1.00 0.00 N ATOM 71 CA LEU A 7 -4.144 0.626 -6.177 1.00 0.00 C ATOM 72 C LEU A 7 -4.718 -0.788 -6.095 1.00 0.00 C ATOM 73 O LEU A 7 -4.933 -1.315 -5.003 1.00 0.00 O ATOM 74 CB LEU A 7 -2.630 0.585 -5.959 1.00 0.00 C ATOM 75 CG LEU A 7 -1.841 1.679 -6.682 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.407 1.727 -6.178 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.872 1.451 -8.186 1.00 0.00 C ATOM 0 H LEU A 7 -4.137 1.870 -4.488 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.352 1.027 -7.169 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.430 0.660 -4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.258 -0.386 -6.285 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.310 2.640 -6.469 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.138 2.511 -6.704 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.404 1.938 -5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.075 0.766 -6.359 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.306 2.238 -8.685 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.428 0.483 -8.416 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.904 1.469 -8.536 1.00 0.00 H new ATOM 89 N PRO A 8 -4.976 -1.424 -7.252 1.00 0.00 N ATOM 90 CA PRO A 8 -5.527 -2.779 -7.302 1.00 0.00 C ATOM 91 C PRO A 8 -4.466 -3.845 -7.048 1.00 0.00 C ATOM 92 O PRO A 8 -3.374 -3.796 -7.614 1.00 0.00 O ATOM 93 CB PRO A 8 -6.056 -2.883 -8.730 1.00 0.00 C ATOM 94 CG PRO A 8 -5.159 -1.996 -9.523 1.00 0.00 C ATOM 95 CD PRO A 8 -4.753 -0.872 -8.604 1.00 0.00 C ATOM 0 HA PRO A 8 -6.284 -2.945 -6.535 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.021 -3.910 -9.093 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.094 -2.558 -8.794 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.285 -2.543 -9.877 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.673 -1.611 -10.404 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.711 -0.589 -8.754 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.353 0.021 -8.775 1.00 0.00 H new ATOM 103 N LYS A 9 -4.793 -4.810 -6.193 1.00 0.00 N ATOM 104 CA LYS A 9 -3.867 -5.889 -5.865 1.00 0.00 C ATOM 105 C LYS A 9 -2.560 -5.335 -5.308 1.00 0.00 C ATOM 106 O LYS A 9 -1.496 -5.928 -5.489 1.00 0.00 O ATOM 107 CB LYS A 9 -3.587 -6.742 -7.103 1.00 0.00 C ATOM 108 CG LYS A 9 -4.578 -7.879 -7.297 1.00 0.00 C ATOM 109 CD LYS A 9 -4.060 -9.177 -6.701 1.00 0.00 C ATOM 110 CE LYS A 9 -4.632 -9.421 -5.314 1.00 0.00 C ATOM 111 NZ LYS A 9 -3.684 -9.009 -4.241 1.00 0.00 N ATOM 0 H LYS A 9 -5.692 -4.867 -5.715 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.331 -6.512 -5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.603 -6.103 -7.986 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.582 -7.156 -7.028 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.529 -7.618 -6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.771 -8.017 -8.361 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.322 -10.009 -7.355 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.972 -9.145 -6.646 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.566 -8.870 -5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.871 -10.478 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.219 -8.704 -3.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.074 -9.813 -3.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.096 -8.222 -4.581 1.00 0.00 H new ATOM 125 N CYS A 10 -2.648 -4.197 -4.630 1.00 0.00 N ATOM 126 CA CYS A 10 -1.473 -3.560 -4.046 1.00 0.00 C ATOM 127 C CYS A 10 -0.889 -4.417 -2.927 1.00 0.00 C ATOM 128 O CYS A 10 0.308 -4.706 -2.913 1.00 0.00 O ATOM 129 CB CYS A 10 -1.835 -2.176 -3.507 1.00 0.00 C ATOM 130 SG CYS A 10 -0.496 -0.948 -3.639 1.00 0.00 S ATOM 0 H CYS A 10 -3.522 -3.695 -4.471 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.721 -3.454 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.707 -1.805 -4.046 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.124 -2.270 -2.460 1.00 0.00 H new ATOM 135 N ALA A 11 -1.742 -4.817 -1.990 1.00 0.00 N ATOM 136 CA ALA A 11 -1.311 -5.639 -0.864 1.00 0.00 C ATOM 137 C ALA A 11 -0.665 -6.935 -1.345 1.00 0.00 C ATOM 138 O ALA A 11 -1.309 -7.758 -1.995 1.00 0.00 O ATOM 139 CB ALA A 11 -2.490 -5.942 0.048 1.00 0.00 C ATOM 0 H ALA A 11 -2.735 -4.586 -1.988 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.564 -5.079 -0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.155 -6.556 0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.906 -5.009 0.427 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.255 -6.479 -0.513 1.00 0.00 H new ATOM 145 N ALA A 12 0.612 -7.109 -1.019 1.00 0.00 N ATOM 146 CA ALA A 12 1.346 -8.304 -1.416 1.00 0.00 C ATOM 147 C ALA A 12 1.310 -9.363 -0.319 1.00 0.00 C ATOM 148 O ALA A 12 1.393 -10.560 -0.597 1.00 0.00 O ATOM 149 CB ALA A 12 2.784 -7.947 -1.762 1.00 0.00 C ATOM 0 H ALA A 12 1.159 -6.437 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 12 0.863 -8.721 -2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.322 -8.848 -2.057 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.794 -7.233 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.268 -7.504 -0.892 1.00 0.00 H new ATOM 155 N ALA A 13 1.189 -8.916 0.926 1.00 0.00 N ATOM 156 CA ALA A 13 1.143 -9.826 2.062 1.00 0.00 C ATOM 157 C ALA A 13 0.788 -9.085 3.347 1.00 0.00 C ATOM 158 O ALA A 13 1.280 -9.421 4.425 1.00 0.00 O ATOM 159 CB ALA A 13 2.474 -10.547 2.216 1.00 0.00 C ATOM 0 H ALA A 13 1.121 -7.929 1.173 1.00 0.00 H new ATOM 0 HA ALA A 13 0.363 -10.563 1.873 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.425 -11.224 3.069 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.685 -11.118 1.312 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.267 -9.817 2.378 1.00 0.00 H new ATOM 165 N ALA A 14 -0.069 -8.076 3.225 1.00 0.00 N ATOM 166 CA ALA A 14 -0.490 -7.287 4.377 1.00 0.00 C ATOM 167 C ALA A 14 0.694 -6.559 5.007 1.00 0.00 C ATOM 168 O ALA A 14 0.996 -6.746 6.185 1.00 0.00 O ATOM 169 CB ALA A 14 -1.176 -8.177 5.404 1.00 0.00 C ATOM 0 H ALA A 14 -0.485 -7.786 2.340 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.201 -6.536 4.032 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.485 -7.575 6.259 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.052 -8.644 4.954 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.483 -8.950 5.736 1.00 0.00 H new ATOM 175 N ASN A 15 1.358 -5.726 4.213 1.00 0.00 N ATOM 176 CA ASN A 15 2.508 -4.968 4.692 1.00 0.00 C ATOM 177 C ASN A 15 2.447 -3.530 4.213 1.00 0.00 C ATOM 178 O ASN A 15 2.839 -3.207 3.091 1.00 0.00 O ATOM 179 CB ASN A 15 3.813 -5.622 4.234 1.00 0.00 C ATOM 180 CG ASN A 15 4.996 -5.207 5.086 1.00 0.00 C ATOM 181 OD1 ASN A 15 5.446 -4.063 5.029 1.00 0.00 O ATOM 182 ND2 ASN A 15 5.509 -6.139 5.881 1.00 0.00 N ATOM 0 H ASN A 15 1.120 -5.559 3.235 1.00 0.00 H new ATOM 0 HA ASN A 15 2.480 -4.969 5.782 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.705 -6.706 4.270 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.005 -5.355 3.195 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.308 -5.919 6.476 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.104 -7.075 5.897 1.00 0.00 H new ATOM 189 N VAL A 16 1.957 -2.673 5.093 1.00 0.00 N ATOM 190 CA VAL A 16 1.832 -1.252 4.820 1.00 0.00 C ATOM 191 C VAL A 16 3.099 -0.696 4.167 1.00 0.00 C ATOM 192 O VAL A 16 3.026 0.061 3.199 1.00 0.00 O ATOM 193 CB VAL A 16 1.538 -0.506 6.136 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.097 0.912 6.124 1.00 0.00 C ATOM 195 CG2 VAL A 16 0.042 -0.489 6.411 1.00 0.00 C ATOM 0 H VAL A 16 1.633 -2.945 6.021 1.00 0.00 H new ATOM 0 HA VAL A 16 1.009 -1.103 4.121 1.00 0.00 H new ATOM 0 HB VAL A 16 2.040 -1.045 6.939 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.867 1.402 7.070 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.178 0.876 5.987 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.646 1.474 5.306 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.150 0.041 7.344 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.472 0.016 5.594 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.325 -1.512 6.493 1.00 0.00 H new ATOM 205 N ALA A 17 4.254 -1.077 4.702 1.00 0.00 N ATOM 206 CA ALA A 17 5.530 -0.616 4.166 1.00 0.00 C ATOM 207 C ALA A 17 5.632 -0.916 2.675 1.00 0.00 C ATOM 208 O ALA A 17 5.945 -0.035 1.875 1.00 0.00 O ATOM 209 CB ALA A 17 6.685 -1.259 4.919 1.00 0.00 C ATOM 0 H ALA A 17 4.333 -1.702 5.504 1.00 0.00 H new ATOM 0 HA ALA A 17 5.586 0.464 4.300 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.630 -0.905 4.507 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.626 -0.991 5.974 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.628 -2.343 4.816 1.00 0.00 H new ATOM 215 N ALA A 18 5.356 -2.162 2.309 1.00 0.00 N ATOM 216 CA ALA A 18 5.405 -2.573 0.912 1.00 0.00 C ATOM 217 C ALA A 18 4.408 -1.774 0.078 1.00 0.00 C ATOM 218 O ALA A 18 4.557 -1.651 -1.138 1.00 0.00 O ATOM 219 CB ALA A 18 5.126 -4.063 0.789 1.00 0.00 C ATOM 0 H ALA A 18 5.096 -2.904 2.959 1.00 0.00 H new ATOM 0 HA ALA A 18 6.406 -2.373 0.531 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.166 -4.355 -0.260 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.876 -4.621 1.350 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.136 -4.282 1.189 1.00 0.00 H new ATOM 225 N HIS A 19 3.391 -1.228 0.742 1.00 0.00 N ATOM 226 CA HIS A 19 2.371 -0.439 0.066 1.00 0.00 C ATOM 227 C HIS A 19 2.755 1.042 0.008 1.00 0.00 C ATOM 228 O HIS A 19 2.933 1.603 -1.069 1.00 0.00 O ATOM 229 CB HIS A 19 1.015 -0.619 0.766 1.00 0.00 C ATOM 230 CG HIS A 19 0.134 0.591 0.702 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.527 0.962 -0.448 1.00 0.00 N ATOM 232 CD2 HIS A 19 -0.114 1.512 1.667 1.00 0.00 C ATOM 233 CE1 HIS A 19 -1.141 2.089 -0.161 1.00 0.00 C ATOM 234 NE2 HIS A 19 -0.926 2.462 1.108 1.00 0.00 N ATOM 0 H HIS A 19 3.254 -1.319 1.749 1.00 0.00 H new ATOM 0 HA HIS A 19 2.291 -0.798 -0.960 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.492 -1.461 0.313 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.188 -0.876 1.811 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.258 1.498 2.681 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.745 2.646 -0.862 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.296 3.293 1.569 1.00 0.00 H new ATOM 242 N MET A 20 2.871 1.676 1.170 1.00 0.00 N ATOM 243 CA MET A 20 3.219 3.095 1.235 1.00 0.00 C ATOM 244 C MET A 20 4.449 3.421 0.383 1.00 0.00 C ATOM 245 O MET A 20 4.641 4.565 -0.027 1.00 0.00 O ATOM 246 CB MET A 20 3.468 3.511 2.686 1.00 0.00 C ATOM 247 CG MET A 20 3.063 4.946 2.985 1.00 0.00 C ATOM 248 SD MET A 20 3.985 5.655 4.363 1.00 0.00 S ATOM 249 CE MET A 20 3.155 7.231 4.551 1.00 0.00 C ATOM 0 H MET A 20 2.730 1.233 2.078 1.00 0.00 H new ATOM 0 HA MET A 20 2.376 3.657 0.833 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.917 2.842 3.347 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.526 3.386 2.915 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.220 5.556 2.096 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.997 4.979 3.211 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.613 7.788 5.368 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.245 7.802 3.627 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.101 7.063 4.773 1.00 0.00 H new ATOM 259 N THR A 21 5.281 2.415 0.127 1.00 0.00 N ATOM 260 CA THR A 21 6.493 2.602 -0.667 1.00 0.00 C ATOM 261 C THR A 21 6.198 3.265 -2.014 1.00 0.00 C ATOM 262 O THR A 21 7.077 3.883 -2.613 1.00 0.00 O ATOM 263 CB THR A 21 7.188 1.259 -0.893 1.00 0.00 C ATOM 264 OG1 THR A 21 8.440 1.442 -1.530 1.00 0.00 O ATOM 265 CG2 THR A 21 6.378 0.299 -1.738 1.00 0.00 C ATOM 0 H THR A 21 5.138 1.461 0.458 1.00 0.00 H new ATOM 0 HA THR A 21 7.151 3.266 -0.106 1.00 0.00 H new ATOM 0 HB THR A 21 7.310 0.828 0.101 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.869 0.571 -1.664 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.929 -0.633 -1.859 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.426 0.097 -1.247 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.195 0.742 -2.717 1.00 0.00 H new ATOM 273 N HIS A 22 4.961 3.133 -2.490 1.00 0.00 N ATOM 274 CA HIS A 22 4.571 3.722 -3.771 1.00 0.00 C ATOM 275 C HIS A 22 3.334 4.588 -3.617 1.00 0.00 C ATOM 276 O HIS A 22 3.177 5.603 -4.297 1.00 0.00 O ATOM 277 CB HIS A 22 4.290 2.629 -4.805 1.00 0.00 C ATOM 278 CG HIS A 22 3.630 1.406 -4.236 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.189 0.151 -4.331 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.458 1.243 -3.559 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.401 -0.727 -3.741 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.347 -0.093 -3.263 1.00 0.00 N ATOM 0 H HIS A 22 4.215 2.627 -2.012 1.00 0.00 H new ATOM 0 HA HIS A 22 5.401 4.341 -4.113 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.655 3.040 -5.590 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.229 2.337 -5.275 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.751 2.018 -3.304 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.587 -1.788 -3.662 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.575 -0.525 -2.756 1.00 0.00 H new ATOM 291 N CYS A 23 2.451 4.163 -2.732 1.00 0.00 N ATOM 292 CA CYS A 23 1.212 4.863 -2.481 1.00 0.00 C ATOM 293 C CYS A 23 1.411 5.999 -1.482 1.00 0.00 C ATOM 294 O CYS A 23 0.764 6.041 -0.435 1.00 0.00 O ATOM 295 CB CYS A 23 0.191 3.864 -1.957 1.00 0.00 C ATOM 296 SG CYS A 23 -0.699 2.939 -3.256 1.00 0.00 S ATOM 0 H CYS A 23 2.576 3.322 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 23 0.856 5.309 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.699 3.153 -1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.537 4.395 -1.344 1.00 0.00 H new ATOM 301 N ALA A 24 2.310 6.920 -1.812 1.00 0.00 N ATOM 302 CA ALA A 24 2.596 8.056 -0.945 1.00 0.00 C ATOM 303 C ALA A 24 2.166 9.365 -1.596 1.00 0.00 C ATOM 304 O ALA A 24 2.830 10.391 -1.449 1.00 0.00 O ATOM 305 CB ALA A 24 4.077 8.098 -0.600 1.00 0.00 C ATOM 0 H ALA A 24 2.854 6.901 -2.675 1.00 0.00 H new ATOM 0 HA ALA A 24 2.024 7.932 -0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.276 8.952 0.048 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.357 7.179 -0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.661 8.194 -1.515 1.00 0.00 H new ATOM 311 N LYS A 25 1.051 9.323 -2.319 1.00 0.00 N ATOM 312 CA LYS A 25 0.532 10.507 -2.994 1.00 0.00 C ATOM 313 C LYS A 25 -0.304 11.355 -2.041 1.00 0.00 C ATOM 314 O LYS A 25 -0.209 11.133 -0.815 1.00 0.00 O ATOM 315 CB LYS A 25 -0.310 10.101 -4.205 1.00 0.00 C ATOM 316 CG LYS A 25 0.497 9.963 -5.487 1.00 0.00 C ATOM 317 CD LYS A 25 -0.304 9.267 -6.575 1.00 0.00 C ATOM 318 CE LYS A 25 -0.031 9.874 -7.942 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.456 8.970 -9.046 1.00 0.00 N ATOM 320 OXT LYS A 25 -1.047 12.232 -2.527 1.00 1.00 O ATOM 0 H LYS A 25 0.490 8.482 -2.452 1.00 0.00 H new ATOM 0 HA LYS A 25 1.380 11.102 -3.332 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.804 9.153 -3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.094 10.842 -4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.803 10.950 -5.834 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.408 9.399 -5.286 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.054 8.206 -6.590 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.368 9.341 -6.349 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.557 10.825 -8.029 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.033 10.089 -8.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.253 9.420 -9.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.064 8.072 -8.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.477 8.785 -8.970 1.00 0.00 H new TER 334 LYS A 25 HETATM 335 ZN ZN A 26 -1.152 0.849 -2.362 1.00 1.00 ZN