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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.741) USER MOD Single : A 15 ASN : amide:sc= -0.137 K(o=-0.14,f=-0.78) 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= -5.48! C(o=-5.5!,f=-8.9!) USER MOD Single : A 25 LYS NZ :NH3+ -170:sc= -0.345 (180deg=-0.601) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.367 4.764 3.902 1.00 0.00 N ATOM 2 CA ALA A 1 -2.080 3.683 4.630 1.00 0.00 C ATOM 3 C ALA A 1 -2.692 2.680 3.657 1.00 0.00 C ATOM 4 O ALA A 1 -3.554 3.028 2.850 1.00 0.00 O ATOM 5 CB ALA A 1 -3.158 4.272 5.525 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.960 5.433 4.586 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.606 4.351 3.326 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.036 5.266 3.283 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.355 3.156 5.250 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.672 3.468 6.052 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.701 4.947 6.249 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.875 4.824 4.917 1.00 0.00 H new ATOM 13 N VAL A 2 -2.240 1.432 3.738 1.00 0.00 N ATOM 14 CA VAL A 2 -2.743 0.379 2.865 1.00 0.00 C ATOM 15 C VAL A 2 -4.249 0.200 3.030 1.00 0.00 C ATOM 16 O VAL A 2 -4.943 -0.195 2.093 1.00 0.00 O ATOM 17 CB VAL A 2 -2.038 -0.964 3.144 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.308 -1.428 4.567 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.477 -2.019 2.139 1.00 0.00 C ATOM 0 H VAL A 2 -1.526 1.126 4.400 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.530 0.685 1.841 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.964 -0.816 3.034 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.801 -2.377 4.743 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.936 -0.683 5.270 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.381 -1.557 4.710 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.968 -2.959 2.353 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.555 -2.165 2.212 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.223 -1.690 1.131 1.00 0.00 H new ATOM 29 N SER A 3 -4.748 0.493 4.227 1.00 0.00 N ATOM 30 CA SER A 3 -6.172 0.366 4.513 1.00 0.00 C ATOM 31 C SER A 3 -6.995 1.252 3.584 1.00 0.00 C ATOM 32 O SER A 3 -8.130 0.922 3.239 1.00 0.00 O ATOM 33 CB SER A 3 -6.455 0.732 5.971 1.00 0.00 C ATOM 34 OG SER A 3 -7.583 0.031 6.464 1.00 0.00 O ATOM 0 H SER A 3 -4.187 0.820 5.014 1.00 0.00 H new ATOM 0 HA SER A 3 -6.460 -0.672 4.344 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.583 0.500 6.583 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.626 1.805 6.053 1.00 0.00 H new ATOM 0 HG SER A 3 -7.741 0.282 7.398 1.00 0.00 H new ATOM 40 N ALA A 4 -6.416 2.379 3.182 1.00 0.00 N ATOM 41 CA ALA A 4 -7.097 3.313 2.292 1.00 0.00 C ATOM 42 C ALA A 4 -6.427 3.357 0.923 1.00 0.00 C ATOM 43 O ALA A 4 -6.497 4.364 0.219 1.00 0.00 O ATOM 44 CB ALA A 4 -7.128 4.702 2.911 1.00 0.00 C ATOM 0 H ALA A 4 -5.477 2.668 3.458 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.120 2.964 2.154 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.639 5.389 2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.659 4.665 3.862 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.108 5.049 3.078 1.00 0.00 H new ATOM 50 N CYS A 5 -5.777 2.258 0.550 1.00 0.00 N ATOM 51 CA CYS A 5 -5.095 2.173 -0.737 1.00 0.00 C ATOM 52 C CYS A 5 -6.102 2.117 -1.881 1.00 0.00 C ATOM 53 O CYS A 5 -7.191 1.561 -1.739 1.00 0.00 O ATOM 54 CB CYS A 5 -4.184 0.942 -0.773 1.00 0.00 C ATOM 55 SG CYS A 5 -3.449 0.593 -2.403 1.00 0.00 S ATOM 0 H CYS A 5 -5.708 1.415 1.120 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.485 3.068 -0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.381 1.079 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.757 0.072 -0.453 1.00 0.00 H new ATOM 60 N ALA A 6 -5.725 2.691 -3.018 1.00 0.00 N ATOM 61 CA ALA A 6 -6.588 2.706 -4.192 1.00 0.00 C ATOM 62 C ALA A 6 -6.053 1.775 -5.277 1.00 0.00 C ATOM 63 O ALA A 6 -6.802 1.319 -6.140 1.00 0.00 O ATOM 64 CB ALA A 6 -6.724 4.122 -4.729 1.00 0.00 C ATOM 0 H ALA A 6 -4.825 3.153 -3.151 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.573 2.347 -3.894 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.371 4.118 -5.606 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.158 4.762 -3.961 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.741 4.502 -5.006 1.00 0.00 H new ATOM 70 N LEU A 7 -4.752 1.497 -5.227 1.00 0.00 N ATOM 71 CA LEU A 7 -4.121 0.621 -6.208 1.00 0.00 C ATOM 72 C LEU A 7 -4.699 -0.792 -6.129 1.00 0.00 C ATOM 73 O LEU A 7 -4.922 -1.319 -5.040 1.00 0.00 O ATOM 74 CB LEU A 7 -2.608 0.577 -5.985 1.00 0.00 C ATOM 75 CG LEU A 7 -1.814 1.668 -6.706 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.381 1.709 -6.201 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.846 1.441 -8.211 1.00 0.00 C ATOM 0 H LEU A 7 -4.117 1.865 -4.519 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.324 1.023 -7.200 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.412 0.653 -4.916 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.237 -0.395 -6.309 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.278 2.631 -6.493 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.167 2.491 -6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.378 1.919 -5.131 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.097 0.746 -6.383 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.277 2.226 -8.709 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.406 0.471 -8.442 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.878 1.464 -8.561 1.00 0.00 H new ATOM 89 N PRO A 8 -4.949 -1.428 -7.289 1.00 0.00 N ATOM 90 CA PRO A 8 -5.500 -2.783 -7.342 1.00 0.00 C ATOM 91 C PRO A 8 -4.442 -3.850 -7.084 1.00 0.00 C ATOM 92 O PRO A 8 -3.347 -3.802 -7.645 1.00 0.00 O ATOM 93 CB PRO A 8 -6.021 -2.883 -8.774 1.00 0.00 C ATOM 94 CG PRO A 8 -5.118 -1.997 -9.562 1.00 0.00 C ATOM 95 CD PRO A 8 -4.714 -0.876 -8.639 1.00 0.00 C ATOM 0 HA PRO A 8 -6.260 -2.950 -6.579 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.987 -3.910 -9.138 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.058 -2.555 -8.843 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.244 -2.546 -9.913 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.627 -1.610 -10.445 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.670 -0.598 -8.781 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.309 0.020 -8.814 1.00 0.00 H new ATOM 103 N LYS A 9 -4.776 -4.815 -6.232 1.00 0.00 N ATOM 104 CA LYS A 9 -3.854 -5.896 -5.901 1.00 0.00 C ATOM 105 C LYS A 9 -2.549 -5.345 -5.332 1.00 0.00 C ATOM 106 O LYS A 9 -1.484 -5.936 -5.508 1.00 0.00 O ATOM 107 CB LYS A 9 -3.564 -6.745 -7.140 1.00 0.00 C ATOM 108 CG LYS A 9 -4.608 -7.819 -7.398 1.00 0.00 C ATOM 109 CD LYS A 9 -4.178 -9.162 -6.833 1.00 0.00 C ATOM 110 CE LYS A 9 -4.823 -9.431 -5.482 1.00 0.00 C ATOM 111 NZ LYS A 9 -3.910 -9.095 -4.354 1.00 0.00 N ATOM 0 H LYS A 9 -5.678 -4.870 -5.759 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.325 -6.521 -5.142 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.503 -6.093 -8.011 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.588 -7.218 -7.026 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.556 -7.521 -6.950 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.778 -7.912 -8.471 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.448 -9.955 -7.531 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.093 -9.184 -6.730 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.739 -8.847 -5.394 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.108 -10.481 -5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.469 -8.766 -3.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.368 -9.940 -4.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.254 -8.344 -4.650 1.00 0.00 H new ATOM 125 N CYS A 10 -2.642 -4.209 -4.650 1.00 0.00 N ATOM 126 CA CYS A 10 -1.471 -3.575 -4.054 1.00 0.00 C ATOM 127 C CYS A 10 -0.899 -4.433 -2.931 1.00 0.00 C ATOM 128 O CYS A 10 0.298 -4.723 -2.906 1.00 0.00 O ATOM 129 CB CYS A 10 -1.835 -2.191 -3.518 1.00 0.00 C ATOM 130 SG CYS A 10 -0.499 -0.960 -3.657 1.00 0.00 S ATOM 0 H CYS A 10 -3.517 -3.708 -4.496 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.711 -3.470 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.709 -1.824 -4.056 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.121 -2.283 -2.470 1.00 0.00 H new ATOM 135 N ALA A 11 -1.762 -4.836 -2.004 1.00 0.00 N ATOM 136 CA ALA A 11 -1.343 -5.661 -0.876 1.00 0.00 C ATOM 137 C ALA A 11 -0.694 -6.956 -1.351 1.00 0.00 C ATOM 138 O ALA A 11 -1.335 -7.780 -2.004 1.00 0.00 O ATOM 139 CB ALA A 11 -2.530 -5.962 0.025 1.00 0.00 C ATOM 0 H ALA A 11 -2.755 -4.605 -2.011 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.600 -5.103 -0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.204 -6.578 0.863 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.947 -5.028 0.402 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.292 -6.496 -0.543 1.00 0.00 H new ATOM 145 N ALA A 12 0.581 -7.129 -1.021 1.00 0.00 N ATOM 146 CA ALA A 12 1.318 -8.324 -1.414 1.00 0.00 C ATOM 147 C ALA A 12 1.297 -9.374 -0.307 1.00 0.00 C ATOM 148 O ALA A 12 1.384 -10.572 -0.574 1.00 0.00 O ATOM 149 CB ALA A 12 2.752 -7.964 -1.774 1.00 0.00 C ATOM 0 H ALA A 12 1.126 -6.456 -0.482 1.00 0.00 H new ATOM 0 HA ALA A 12 0.829 -8.749 -2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.291 -8.865 -2.066 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.752 -7.257 -2.603 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.241 -7.512 -0.911 1.00 0.00 H new ATOM 155 N ALA A 13 1.179 -8.916 0.936 1.00 0.00 N ATOM 156 CA ALA A 13 1.146 -9.817 2.080 1.00 0.00 C ATOM 157 C ALA A 13 0.792 -9.068 3.360 1.00 0.00 C ATOM 158 O ALA A 13 1.290 -9.390 4.438 1.00 0.00 O ATOM 159 CB ALA A 13 2.484 -10.526 2.234 1.00 0.00 C ATOM 0 H ALA A 13 1.105 -7.927 1.175 1.00 0.00 H new ATOM 0 HA ALA A 13 0.371 -10.562 1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.444 -11.196 3.093 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.696 -11.103 1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.272 -9.788 2.386 1.00 0.00 H new ATOM 165 N ALA A 14 -0.074 -8.066 3.233 1.00 0.00 N ATOM 166 CA ALA A 14 -0.496 -7.270 4.380 1.00 0.00 C ATOM 167 C ALA A 14 0.687 -6.540 5.007 1.00 0.00 C ATOM 168 O ALA A 14 0.989 -6.722 6.187 1.00 0.00 O ATOM 169 CB ALA A 14 -1.183 -8.155 5.411 1.00 0.00 C ATOM 0 H ALA A 14 -0.496 -7.787 2.348 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.206 -6.520 4.031 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.493 -7.549 6.262 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.058 -8.625 4.962 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.490 -8.926 5.748 1.00 0.00 H new ATOM 175 N ASN A 15 1.352 -5.710 4.210 1.00 0.00 N ATOM 176 CA ASN A 15 2.501 -4.949 4.687 1.00 0.00 C ATOM 177 C ASN A 15 2.437 -3.511 4.206 1.00 0.00 C ATOM 178 O ASN A 15 2.827 -3.189 3.084 1.00 0.00 O ATOM 179 CB ASN A 15 3.806 -5.602 4.227 1.00 0.00 C ATOM 180 CG ASN A 15 4.904 -5.491 5.267 1.00 0.00 C ATOM 181 OD1 ASN A 15 4.659 -5.637 6.464 1.00 0.00 O ATOM 182 ND2 ASN A 15 6.125 -5.231 4.812 1.00 0.00 N ATOM 0 H ASN A 15 1.115 -5.547 3.231 1.00 0.00 H new ATOM 0 HA ASN A 15 2.475 -4.948 5.777 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.625 -6.654 4.005 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.137 -5.133 3.301 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.905 -5.145 5.464 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.283 -5.117 3.811 1.00 0.00 H new ATOM 189 N VAL A 16 1.946 -2.655 5.086 1.00 0.00 N ATOM 190 CA VAL A 16 1.818 -1.234 4.811 1.00 0.00 C ATOM 191 C VAL A 16 3.082 -0.677 4.157 1.00 0.00 C ATOM 192 O VAL A 16 3.008 0.074 3.185 1.00 0.00 O ATOM 193 CB VAL A 16 1.523 -0.488 6.127 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.080 0.931 6.113 1.00 0.00 C ATOM 195 CG2 VAL A 16 0.028 -0.474 6.405 1.00 0.00 C ATOM 0 H VAL A 16 1.624 -2.927 6.015 1.00 0.00 H new ATOM 0 HA VAL A 16 0.995 -1.087 4.112 1.00 0.00 H new ATOM 0 HB VAL A 16 2.026 -1.026 6.930 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.850 1.421 7.059 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.161 0.896 5.975 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.628 1.491 5.295 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.164 0.056 7.338 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.489 0.030 5.588 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.336 -1.498 6.489 1.00 0.00 H new ATOM 205 N ALA A 17 4.239 -1.050 4.696 1.00 0.00 N ATOM 206 CA ALA A 17 5.514 -0.587 4.159 1.00 0.00 C ATOM 207 C ALA A 17 5.619 -0.893 2.670 1.00 0.00 C ATOM 208 O ALA A 17 5.934 -0.017 1.865 1.00 0.00 O ATOM 209 CB ALA A 17 6.670 -1.222 4.917 1.00 0.00 C ATOM 0 H ALA A 17 4.320 -1.670 5.502 1.00 0.00 H new ATOM 0 HA ALA A 17 5.566 0.494 4.287 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.614 -0.867 4.505 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.608 -0.949 5.970 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.617 -2.306 4.820 1.00 0.00 H new ATOM 215 N ALA A 18 5.342 -2.142 2.308 1.00 0.00 N ATOM 216 CA ALA A 18 5.393 -2.558 0.914 1.00 0.00 C ATOM 217 C ALA A 18 4.397 -1.764 0.074 1.00 0.00 C ATOM 218 O ALA A 18 4.549 -1.646 -1.141 1.00 0.00 O ATOM 219 CB ALA A 18 5.116 -4.049 0.797 1.00 0.00 C ATOM 0 H ALA A 18 5.081 -2.881 2.961 1.00 0.00 H new ATOM 0 HA ALA A 18 6.395 -2.358 0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.157 -4.346 -0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.866 -4.604 1.361 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.126 -4.268 1.197 1.00 0.00 H new ATOM 225 N HIS A 19 3.377 -1.218 0.734 1.00 0.00 N ATOM 226 CA HIS A 19 2.357 -0.432 0.054 1.00 0.00 C ATOM 227 C HIS A 19 2.741 1.049 -0.011 1.00 0.00 C ATOM 228 O HIS A 19 2.919 1.604 -1.090 1.00 0.00 O ATOM 229 CB HIS A 19 1.001 -0.609 0.753 1.00 0.00 C ATOM 230 CG HIS A 19 0.119 0.600 0.682 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.538 0.964 -0.472 1.00 0.00 N ATOM 232 CD2 HIS A 19 -0.131 1.525 1.640 1.00 0.00 C ATOM 233 CE1 HIS A 19 -1.154 2.093 -0.192 1.00 0.00 C ATOM 234 NE2 HIS A 19 -0.942 2.473 1.075 1.00 0.00 N ATOM 0 H HIS A 19 3.238 -1.308 1.740 1.00 0.00 H new ATOM 0 HA HIS A 19 2.277 -0.796 -0.971 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.479 -1.454 0.304 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.173 -0.860 1.800 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.239 1.516 2.655 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.757 2.646 -0.898 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.313 3.307 1.531 1.00 0.00 H new ATOM 242 N MET A 20 2.856 1.688 1.148 1.00 0.00 N ATOM 243 CA MET A 20 3.202 3.108 1.205 1.00 0.00 C ATOM 244 C MET A 20 4.433 3.430 0.355 1.00 0.00 C ATOM 245 O MET A 20 4.627 4.573 -0.059 1.00 0.00 O ATOM 246 CB MET A 20 3.447 3.533 2.654 1.00 0.00 C ATOM 247 CG MET A 20 2.999 4.953 2.955 1.00 0.00 C ATOM 248 SD MET A 20 2.867 5.280 4.724 1.00 0.00 S ATOM 249 CE MET A 20 2.465 7.024 4.717 1.00 0.00 C ATOM 0 H MET A 20 2.716 1.250 2.058 1.00 0.00 H new ATOM 0 HA MET A 20 2.360 3.666 0.797 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.922 2.847 3.319 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.510 3.442 2.876 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.706 5.654 2.512 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.033 5.133 2.483 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.351 7.375 5.743 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.266 7.580 4.230 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.533 7.180 4.174 1.00 0.00 H new ATOM 259 N THR A 21 5.266 2.422 0.105 1.00 0.00 N ATOM 260 CA THR A 21 6.480 2.607 -0.687 1.00 0.00 C ATOM 261 C THR A 21 6.187 3.263 -2.039 1.00 0.00 C ATOM 262 O THR A 21 7.068 3.877 -2.640 1.00 0.00 O ATOM 263 CB THR A 21 7.177 1.263 -0.905 1.00 0.00 C ATOM 264 OG1 THR A 21 8.431 1.445 -1.539 1.00 0.00 O ATOM 265 CG2 THR A 21 6.372 0.300 -1.750 1.00 0.00 C ATOM 0 H THR A 21 5.123 1.469 0.439 1.00 0.00 H new ATOM 0 HA THR A 21 7.135 3.274 -0.127 1.00 0.00 H new ATOM 0 HB THR A 21 7.295 0.836 0.091 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.862 0.574 -1.668 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.924 -0.633 -1.865 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.418 0.099 -1.263 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.193 0.739 -2.731 1.00 0.00 H new ATOM 273 N HIS A 22 4.952 3.130 -2.516 1.00 0.00 N ATOM 274 CA HIS A 22 4.563 3.713 -3.800 1.00 0.00 C ATOM 275 C HIS A 22 3.325 4.579 -3.653 1.00 0.00 C ATOM 276 O HIS A 22 3.170 5.591 -4.336 1.00 0.00 O ATOM 277 CB HIS A 22 4.283 2.613 -4.828 1.00 0.00 C ATOM 278 CG HIS A 22 3.625 1.393 -4.255 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.189 0.139 -4.340 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.452 1.231 -3.580 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.400 -0.738 -3.748 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.343 -0.104 -3.277 1.00 0.00 N ATOM 0 H HIS A 22 4.206 2.626 -2.037 1.00 0.00 H new ATOM 0 HA HIS A 22 5.392 4.332 -4.143 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.648 3.019 -5.615 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.223 2.320 -5.296 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.742 2.006 -3.331 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.588 -1.798 -3.663 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.570 -0.536 -2.770 1.00 0.00 H new ATOM 291 N CYS A 23 2.441 4.157 -2.768 1.00 0.00 N ATOM 292 CA CYS A 23 1.200 4.857 -2.524 1.00 0.00 C ATOM 293 C CYS A 23 1.396 5.998 -1.530 1.00 0.00 C ATOM 294 O CYS A 23 1.326 5.796 -0.317 1.00 0.00 O ATOM 295 CB CYS A 23 0.179 3.862 -1.995 1.00 0.00 C ATOM 296 SG CYS A 23 -0.708 2.928 -3.290 1.00 0.00 S ATOM 0 H CYS A 23 2.566 3.319 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 23 0.846 5.296 -3.457 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.686 3.155 -1.337 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.550 4.397 -1.387 1.00 0.00 H new ATOM 301 N ALA A 24 1.642 7.196 -2.051 1.00 0.00 N ATOM 302 CA ALA A 24 1.848 8.367 -1.210 1.00 0.00 C ATOM 303 C ALA A 24 1.674 9.654 -2.008 1.00 0.00 C ATOM 304 O ALA A 24 2.344 10.653 -1.749 1.00 0.00 O ATOM 305 CB ALA A 24 3.230 8.323 -0.573 1.00 0.00 C ATOM 0 H ALA A 24 1.703 7.380 -3.052 1.00 0.00 H new ATOM 0 HA ALA A 24 1.095 8.354 -0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.370 9.204 0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.320 7.425 0.039 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.990 8.308 -1.354 1.00 0.00 H new ATOM 311 N LYS A 25 0.768 9.623 -2.981 1.00 0.00 N ATOM 312 CA LYS A 25 0.505 10.788 -3.818 1.00 0.00 C ATOM 313 C LYS A 25 -0.833 11.425 -3.459 1.00 0.00 C ATOM 314 O LYS A 25 -1.224 12.399 -4.135 1.00 0.00 O ATOM 315 CB LYS A 25 0.515 10.392 -5.296 1.00 0.00 C ATOM 316 CG LYS A 25 1.076 11.470 -6.210 1.00 0.00 C ATOM 317 CD LYS A 25 1.336 10.932 -7.608 1.00 0.00 C ATOM 318 CE LYS A 25 0.180 11.238 -8.546 1.00 0.00 C ATOM 319 NZ LYS A 25 -1.126 10.801 -7.980 1.00 0.00 N ATOM 320 OXT LYS A 25 -1.480 10.943 -2.504 1.00 1.00 O ATOM 0 H LYS A 25 0.204 8.804 -3.209 1.00 0.00 H new ATOM 0 HA LYS A 25 1.294 11.519 -3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.104 9.483 -5.416 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.503 10.156 -5.608 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.376 12.304 -6.264 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.004 11.859 -5.790 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.252 11.370 -8.003 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.493 9.854 -7.561 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.149 12.309 -8.746 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.346 10.740 -9.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.862 10.870 -8.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.052 9.816 -7.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.378 11.412 -7.177 1.00 0.00 H new TER 334 LYS A 25 HETATM 335 ZN ZN A 26 -1.159 0.842 -2.388 1.00 1.00 ZN