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+ -113:sc= 0.109 (180deg=0) USER MOD Single : A 3 SER OG : 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= -0.518 X(o=-0.52,f=-0.039) 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= -5.5! C(o=-5.5!,f=-8.8!) USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0202) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.237 4.974 3.773 1.00 0.00 N ATOM 2 CA ALA A 1 -1.922 3.605 4.254 1.00 0.00 C ATOM 3 C ALA A 1 -2.610 2.550 3.393 1.00 0.00 C ATOM 4 O ALA A 1 -3.484 2.867 2.586 1.00 0.00 O ATOM 5 CB ALA A 1 -2.335 3.449 5.710 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.375 5.416 3.396 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.956 4.922 3.023 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.602 5.544 4.563 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.845 3.458 4.175 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.098 2.441 6.049 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.796 4.173 6.321 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.407 3.621 5.805 1.00 0.00 H new ATOM 13 N VAL A 2 -2.209 1.295 3.572 1.00 0.00 N ATOM 14 CA VAL A 2 -2.787 0.193 2.811 1.00 0.00 C ATOM 15 C VAL A 2 -4.291 0.093 3.047 1.00 0.00 C ATOM 16 O VAL A 2 -5.039 -0.334 2.169 1.00 0.00 O ATOM 17 CB VAL A 2 -2.124 -1.150 3.179 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.350 -1.477 4.647 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.648 -2.267 2.288 1.00 0.00 C ATOM 0 H VAL A 2 -1.487 1.016 4.236 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.603 0.401 1.757 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.050 -1.059 3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.874 -2.428 4.885 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.918 -0.690 5.266 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.420 -1.547 4.844 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.169 -3.207 2.563 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.727 -2.359 2.416 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.425 -2.037 1.246 1.00 0.00 H new ATOM 29 N SER A 3 -4.727 0.491 4.238 1.00 0.00 N ATOM 30 CA SER A 3 -6.141 0.447 4.588 1.00 0.00 C ATOM 31 C SER A 3 -6.959 1.341 3.661 1.00 0.00 C ATOM 32 O SER A 3 -8.112 1.041 3.351 1.00 0.00 O ATOM 33 CB SER A 3 -6.343 0.879 6.041 1.00 0.00 C ATOM 34 OG SER A 3 -6.295 -0.234 6.916 1.00 0.00 O ATOM 0 H SER A 3 -4.121 0.848 4.977 1.00 0.00 H new ATOM 0 HA SER A 3 -6.486 -0.580 4.471 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.573 1.598 6.320 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.303 1.384 6.143 1.00 0.00 H new ATOM 0 HG SER A 3 -6.425 0.069 7.839 1.00 0.00 H new ATOM 40 N ALA A 4 -6.354 2.441 3.223 1.00 0.00 N ATOM 41 CA ALA A 4 -7.026 3.379 2.332 1.00 0.00 C ATOM 42 C ALA A 4 -6.359 3.409 0.960 1.00 0.00 C ATOM 43 O ALA A 4 -6.397 4.423 0.264 1.00 0.00 O ATOM 44 CB ALA A 4 -7.039 4.771 2.945 1.00 0.00 C ATOM 0 H ALA A 4 -5.400 2.704 3.471 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.054 3.042 2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.544 5.461 2.269 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.568 4.744 3.898 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.015 5.106 3.108 1.00 0.00 H new ATOM 50 N CYS A 5 -5.751 2.291 0.577 1.00 0.00 N ATOM 51 CA CYS A 5 -5.076 2.191 -0.711 1.00 0.00 C ATOM 52 C CYS A 5 -6.088 2.131 -1.851 1.00 0.00 C ATOM 53 O CYS A 5 -7.177 1.576 -1.701 1.00 0.00 O ATOM 54 CB CYS A 5 -4.174 0.953 -0.742 1.00 0.00 C ATOM 55 SG CYS A 5 -3.441 0.592 -2.372 1.00 0.00 S ATOM 0 H CYS A 5 -5.712 1.442 1.141 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.461 3.081 -0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.370 1.086 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.754 0.088 -0.419 1.00 0.00 H new ATOM 60 N ALA A 6 -5.717 2.704 -2.990 1.00 0.00 N ATOM 61 CA ALA A 6 -6.585 2.714 -4.160 1.00 0.00 C ATOM 62 C ALA A 6 -6.053 1.783 -5.246 1.00 0.00 C ATOM 63 O ALA A 6 -6.805 1.333 -6.112 1.00 0.00 O ATOM 64 CB ALA A 6 -6.727 4.130 -4.699 1.00 0.00 C ATOM 0 H ALA A 6 -4.819 3.168 -3.128 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.567 2.352 -3.857 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.378 4.123 -5.573 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.159 4.770 -3.930 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.746 4.512 -4.981 1.00 0.00 H new ATOM 70 N LEU A 7 -4.755 1.499 -5.197 1.00 0.00 N ATOM 71 CA LEU A 7 -4.128 0.623 -6.179 1.00 0.00 C ATOM 72 C LEU A 7 -4.705 -0.791 -6.098 1.00 0.00 C ATOM 73 O LEU A 7 -4.921 -1.318 -5.007 1.00 0.00 O ATOM 74 CB LEU A 7 -2.613 0.578 -5.961 1.00 0.00 C ATOM 75 CG LEU A 7 -1.823 1.671 -6.683 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.387 1.712 -6.180 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.857 1.446 -8.187 1.00 0.00 C ATOM 0 H LEU A 7 -4.118 1.863 -4.488 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.336 1.026 -7.170 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.413 0.652 -4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.243 -0.393 -6.288 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.289 2.633 -6.469 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.160 2.495 -6.705 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.382 1.920 -5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.091 0.750 -6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.290 2.232 -8.685 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.415 0.477 -8.420 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.890 1.467 -8.535 1.00 0.00 H new ATOM 89 N PRO A 8 -4.962 -1.425 -7.257 1.00 0.00 N ATOM 90 CA PRO A 8 -5.513 -2.780 -7.308 1.00 0.00 C ATOM 91 C PRO A 8 -4.454 -3.848 -7.054 1.00 0.00 C ATOM 92 O PRO A 8 -3.361 -3.799 -7.618 1.00 0.00 O ATOM 93 CB PRO A 8 -6.042 -2.881 -8.736 1.00 0.00 C ATOM 94 CG PRO A 8 -5.143 -1.996 -9.529 1.00 0.00 C ATOM 95 CD PRO A 8 -4.734 -0.874 -8.608 1.00 0.00 C ATOM 0 HA PRO A 8 -6.269 -2.947 -6.541 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.010 -3.908 -9.100 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.079 -2.553 -8.799 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.271 -2.545 -9.884 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.656 -1.609 -10.409 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.690 -0.596 -8.756 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.330 0.022 -8.780 1.00 0.00 H new ATOM 103 N LYS A 9 -4.785 -4.814 -6.201 1.00 0.00 N ATOM 104 CA LYS A 9 -3.861 -5.894 -5.874 1.00 0.00 C ATOM 105 C LYS A 9 -2.556 -5.344 -5.308 1.00 0.00 C ATOM 106 O LYS A 9 -1.490 -5.935 -5.488 1.00 0.00 O ATOM 107 CB LYS A 9 -3.575 -6.743 -7.115 1.00 0.00 C ATOM 108 CG LYS A 9 -4.786 -7.510 -7.619 1.00 0.00 C ATOM 109 CD LYS A 9 -4.392 -8.866 -8.183 1.00 0.00 C ATOM 110 CE LYS A 9 -4.611 -9.975 -7.167 1.00 0.00 C ATOM 111 NZ LYS A 9 -3.684 -9.858 -6.008 1.00 0.00 N ATOM 0 H LYS A 9 -5.685 -4.870 -5.725 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.329 -6.520 -5.114 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.208 -6.095 -7.911 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.777 -7.450 -6.886 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.497 -7.646 -6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.292 -6.928 -8.389 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.976 -9.072 -9.080 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.344 -8.847 -8.482 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.641 -9.944 -6.812 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.469 -10.942 -7.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.866 -10.633 -5.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.701 -9.913 -6.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.837 -8.946 -5.532 1.00 0.00 H new ATOM 125 N CYS A 10 -2.646 -4.207 -4.625 1.00 0.00 N ATOM 126 CA CYS A 10 -1.474 -3.573 -4.034 1.00 0.00 C ATOM 127 C CYS A 10 -0.901 -4.430 -2.909 1.00 0.00 C ATOM 128 O CYS A 10 0.295 -4.718 -2.882 1.00 0.00 O ATOM 129 CB CYS A 10 -1.837 -2.187 -3.499 1.00 0.00 C ATOM 130 SG CYS A 10 -0.497 -0.960 -3.639 1.00 0.00 S ATOM 0 H CYS A 10 -3.520 -3.706 -4.467 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.716 -3.470 -4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.710 -1.819 -4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.124 -2.278 -2.451 1.00 0.00 H new ATOM 135 N ALA A 11 -1.764 -4.832 -1.981 1.00 0.00 N ATOM 136 CA ALA A 11 -1.346 -5.654 -0.851 1.00 0.00 C ATOM 137 C ALA A 11 -0.697 -6.951 -1.324 1.00 0.00 C ATOM 138 O ALA A 11 -1.350 -7.795 -1.940 1.00 0.00 O ATOM 139 CB ALA A 11 -2.533 -5.954 0.050 1.00 0.00 C ATOM 0 H ALA A 11 -2.758 -4.602 -1.990 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.604 -5.094 -0.282 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.207 -6.568 0.889 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.951 -5.020 0.425 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.294 -6.490 -0.517 1.00 0.00 H new ATOM 145 N ALA A 12 0.590 -7.103 -1.034 1.00 0.00 N ATOM 146 CA ALA A 12 1.329 -8.296 -1.429 1.00 0.00 C ATOM 147 C ALA A 12 1.300 -9.352 -0.329 1.00 0.00 C ATOM 148 O ALA A 12 1.384 -10.549 -0.603 1.00 0.00 O ATOM 149 CB ALA A 12 2.764 -7.935 -1.779 1.00 0.00 C ATOM 0 H ALA A 12 1.144 -6.414 -0.526 1.00 0.00 H new ATOM 0 HA ALA A 12 0.845 -8.716 -2.311 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.304 -8.835 -2.072 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.769 -7.224 -2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.249 -7.487 -0.911 1.00 0.00 H new ATOM 155 N ALA A 13 1.179 -8.901 0.916 1.00 0.00 N ATOM 156 CA ALA A 13 1.139 -9.808 2.056 1.00 0.00 C ATOM 157 C ALA A 13 0.785 -9.065 3.338 1.00 0.00 C ATOM 158 O ALA A 13 1.279 -9.395 4.416 1.00 0.00 O ATOM 159 CB ALA A 13 2.472 -10.524 2.208 1.00 0.00 C ATOM 0 H ALA A 13 1.107 -7.913 1.160 1.00 0.00 H new ATOM 0 HA ALA A 13 0.361 -10.549 1.872 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.427 -11.198 3.063 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.682 -11.097 1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.263 -9.791 2.365 1.00 0.00 H new ATOM 165 N ALA A 14 -0.075 -8.058 3.215 1.00 0.00 N ATOM 166 CA ALA A 14 -0.496 -7.267 4.365 1.00 0.00 C ATOM 167 C ALA A 14 0.689 -6.542 4.996 1.00 0.00 C ATOM 168 O ALA A 14 0.989 -6.730 6.176 1.00 0.00 O ATOM 169 CB ALA A 14 -1.186 -8.154 5.391 1.00 0.00 C ATOM 0 H ALA A 14 -0.493 -7.771 2.330 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.204 -6.514 4.019 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.495 -7.551 6.244 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.062 -8.619 4.939 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.496 -8.928 5.725 1.00 0.00 H new ATOM 175 N ASN A 15 1.357 -5.711 4.203 1.00 0.00 N ATOM 176 CA ASN A 15 2.508 -4.956 4.683 1.00 0.00 C ATOM 177 C ASN A 15 2.448 -3.516 4.208 1.00 0.00 C ATOM 178 O ASN A 15 2.841 -3.192 3.087 1.00 0.00 O ATOM 179 CB ASN A 15 3.811 -5.611 4.224 1.00 0.00 C ATOM 180 CG ASN A 15 4.894 -5.548 5.282 1.00 0.00 C ATOM 181 OD1 ASN A 15 4.831 -6.247 6.294 1.00 0.00 O ATOM 182 ND2 ASN A 15 5.897 -4.708 5.054 1.00 0.00 N ATOM 0 H ASN A 15 1.121 -5.543 3.225 1.00 0.00 H new ATOM 0 HA ASN A 15 2.481 -4.959 5.773 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.619 -6.653 3.966 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.163 -5.118 3.318 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.655 -4.623 5.731 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.909 -4.148 4.202 1.00 0.00 H new ATOM 189 N VAL A 16 1.961 -2.661 5.090 1.00 0.00 N ATOM 190 CA VAL A 16 1.836 -1.238 4.820 1.00 0.00 C ATOM 191 C VAL A 16 3.104 -0.683 4.168 1.00 0.00 C ATOM 192 O VAL A 16 3.032 0.072 3.199 1.00 0.00 O ATOM 193 CB VAL A 16 1.544 -0.496 6.139 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.105 0.922 6.129 1.00 0.00 C ATOM 195 CG2 VAL A 16 0.048 -0.478 6.414 1.00 0.00 C ATOM 0 H VAL A 16 1.639 -2.935 6.018 1.00 0.00 H new ATOM 0 HA VAL A 16 1.013 -1.085 4.122 1.00 0.00 H new ATOM 0 HB VAL A 16 2.045 -1.038 6.941 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.877 1.410 7.077 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.185 0.885 5.990 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.654 1.486 5.313 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.144 0.049 7.349 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.466 0.031 5.598 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.320 -1.501 6.492 1.00 0.00 H new ATOM 205 N ALA A 17 4.260 -1.063 4.704 1.00 0.00 N ATOM 206 CA ALA A 17 5.534 -0.602 4.168 1.00 0.00 C ATOM 207 C ALA A 17 5.640 -0.906 2.678 1.00 0.00 C ATOM 208 O ALA A 17 5.955 -0.027 1.876 1.00 0.00 O ATOM 209 CB ALA A 17 6.690 -1.242 4.924 1.00 0.00 C ATOM 0 H ALA A 17 4.340 -1.687 5.507 1.00 0.00 H new ATOM 0 HA ALA A 17 5.587 0.479 4.298 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.635 -0.888 4.512 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.630 -0.971 5.978 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.634 -2.326 4.824 1.00 0.00 H new ATOM 215 N ALA A 18 5.361 -2.153 2.315 1.00 0.00 N ATOM 216 CA ALA A 18 5.413 -2.566 0.919 1.00 0.00 C ATOM 217 C ALA A 18 4.415 -1.770 0.082 1.00 0.00 C ATOM 218 O ALA A 18 4.565 -1.651 -1.134 1.00 0.00 O ATOM 219 CB ALA A 18 5.135 -4.057 0.799 1.00 0.00 C ATOM 0 H ALA A 18 5.097 -2.893 2.966 1.00 0.00 H new ATOM 0 HA ALA A 18 6.415 -2.365 0.539 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.177 -4.352 -0.250 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.884 -4.613 1.363 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.144 -4.276 1.198 1.00 0.00 H new ATOM 225 N HIS A 19 3.397 -1.225 0.744 1.00 0.00 N ATOM 226 CA HIS A 19 2.377 -0.438 0.066 1.00 0.00 C ATOM 227 C HIS A 19 2.760 1.043 0.003 1.00 0.00 C ATOM 228 O HIS A 19 2.935 1.601 -1.076 1.00 0.00 O ATOM 229 CB HIS A 19 1.020 -0.617 0.767 1.00 0.00 C ATOM 230 CG HIS A 19 0.139 0.593 0.699 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.523 0.959 -0.451 1.00 0.00 N ATOM 232 CD2 HIS A 19 -0.107 1.516 1.661 1.00 0.00 C ATOM 233 CE1 HIS A 19 -1.138 2.087 -0.166 1.00 0.00 C ATOM 234 NE2 HIS A 19 -0.921 2.465 1.101 1.00 0.00 N ATOM 0 H HIS A 19 3.259 -1.316 1.751 1.00 0.00 H new ATOM 0 HA HIS A 19 2.297 -0.799 -0.959 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.498 -1.461 0.316 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.193 -0.871 1.813 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.267 1.505 2.674 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.744 2.641 -0.868 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.290 3.298 1.560 1.00 0.00 H new ATOM 242 N MET A 20 2.877 1.681 1.162 1.00 0.00 N ATOM 243 CA MET A 20 3.223 3.101 1.222 1.00 0.00 C ATOM 244 C MET A 20 4.452 3.424 0.368 1.00 0.00 C ATOM 245 O MET A 20 4.644 4.568 -0.046 1.00 0.00 O ATOM 246 CB MET A 20 3.472 3.523 2.670 1.00 0.00 C ATOM 247 CG MET A 20 3.054 4.954 2.968 1.00 0.00 C ATOM 248 SD MET A 20 4.020 5.697 4.296 1.00 0.00 S ATOM 249 CE MET A 20 2.784 5.819 5.586 1.00 0.00 C ATOM 0 H MET A 20 2.738 1.241 2.072 1.00 0.00 H new ATOM 0 HA MET A 20 2.379 3.661 0.819 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.930 2.849 3.334 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.532 3.409 2.896 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.162 5.555 2.065 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.998 4.971 3.238 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.230 6.262 6.477 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.961 6.445 5.243 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.408 4.824 5.825 1.00 0.00 H new ATOM 259 N THR A 21 5.284 2.418 0.114 1.00 0.00 N ATOM 260 CA THR A 21 6.496 2.604 -0.682 1.00 0.00 C ATOM 261 C THR A 21 6.198 3.260 -2.032 1.00 0.00 C ATOM 262 O THR A 21 7.077 3.875 -2.636 1.00 0.00 O ATOM 263 CB THR A 21 7.193 1.260 -0.902 1.00 0.00 C ATOM 264 OG1 THR A 21 8.445 1.443 -1.540 1.00 0.00 O ATOM 265 CG2 THR A 21 6.386 0.296 -1.745 1.00 0.00 C ATOM 0 H THR A 21 5.142 1.465 0.448 1.00 0.00 H new ATOM 0 HA THR A 21 7.153 3.272 -0.125 1.00 0.00 H new ATOM 0 HB THR A 21 7.314 0.833 0.093 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.876 0.573 -1.671 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.939 -0.636 -1.861 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.433 0.094 -1.256 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.204 0.735 -2.726 1.00 0.00 H new ATOM 273 N HIS A 22 4.962 3.126 -2.505 1.00 0.00 N ATOM 274 CA HIS A 22 4.569 3.708 -3.788 1.00 0.00 C ATOM 275 C HIS A 22 3.331 4.576 -3.637 1.00 0.00 C ATOM 276 O HIS A 22 3.174 5.587 -4.320 1.00 0.00 O ATOM 277 CB HIS A 22 4.287 2.610 -4.817 1.00 0.00 C ATOM 278 CG HIS A 22 3.627 1.391 -4.242 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.188 0.135 -4.329 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.457 1.231 -3.565 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.400 -0.740 -3.736 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.346 -0.104 -3.262 1.00 0.00 N ATOM 0 H HIS A 22 4.217 2.622 -2.023 1.00 0.00 H new ATOM 0 HA HIS A 22 5.398 4.325 -4.134 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.652 3.018 -5.604 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.226 2.315 -5.286 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.750 2.007 -3.314 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.586 -1.801 -3.652 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.574 -0.534 -2.753 1.00 0.00 H new ATOM 291 N CYS A 23 2.450 4.153 -2.749 1.00 0.00 N ATOM 292 CA CYS A 23 1.210 4.854 -2.501 1.00 0.00 C ATOM 293 C CYS A 23 1.408 5.993 -1.507 1.00 0.00 C ATOM 294 O CYS A 23 1.386 5.782 -0.293 1.00 0.00 O ATOM 295 CB CYS A 23 0.190 3.858 -1.970 1.00 0.00 C ATOM 296 SG CYS A 23 -0.702 2.927 -3.264 1.00 0.00 S ATOM 0 H CYS A 23 2.576 3.315 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 23 0.854 5.295 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.699 3.150 -1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.537 4.392 -1.358 1.00 0.00 H new ATOM 301 N ALA A 24 1.603 7.200 -2.027 1.00 0.00 N ATOM 302 CA ALA A 24 1.806 8.372 -1.184 1.00 0.00 C ATOM 303 C ALA A 24 1.229 9.624 -1.837 1.00 0.00 C ATOM 304 O ALA A 24 1.795 10.711 -1.725 1.00 0.00 O ATOM 305 CB ALA A 24 3.287 8.561 -0.892 1.00 0.00 C ATOM 0 H ALA A 24 1.625 7.392 -3.029 1.00 0.00 H new ATOM 0 HA ALA A 24 1.279 8.209 -0.244 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.424 9.440 -0.262 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.671 7.681 -0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.828 8.698 -1.828 1.00 0.00 H new ATOM 311 N LYS A 25 0.100 9.462 -2.519 1.00 0.00 N ATOM 312 CA LYS A 25 -0.554 10.580 -3.190 1.00 0.00 C ATOM 313 C LYS A 25 -2.044 10.609 -2.871 1.00 0.00 C ATOM 314 O LYS A 25 -2.514 9.697 -2.160 1.00 0.00 O ATOM 315 CB LYS A 25 -0.346 10.486 -4.702 1.00 0.00 C ATOM 316 CG LYS A 25 -0.266 11.839 -5.391 1.00 0.00 C ATOM 317 CD LYS A 25 0.508 11.755 -6.697 1.00 0.00 C ATOM 318 CE LYS A 25 -0.312 11.084 -7.788 1.00 0.00 C ATOM 319 NZ LYS A 25 -0.008 9.630 -7.896 1.00 0.00 N ATOM 320 OXT LYS A 25 -2.730 11.545 -3.335 1.00 1.00 O ATOM 0 H LYS A 25 -0.381 8.568 -2.622 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.105 11.504 -2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.571 9.932 -4.900 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.165 9.913 -5.138 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.273 12.209 -5.587 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.215 12.558 -4.728 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.792 12.757 -7.018 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.431 11.197 -6.539 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.373 11.218 -7.579 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.111 11.569 -8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.482 9.237 -8.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.019 9.496 -7.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.348 9.140 -7.044 1.00 0.00 H new TER 334 LYS A 25 HETATM 335 ZN ZN A 26 -1.152 0.840 -2.364 1.00 1.00 ZN