USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 231 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 1 HIS H1 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD NoAdj-H: A 1 HIS H2 : A 1 HIS N : A 26 ALA C :(NH2R) USER MOD Set 1.1: A 12 LYS NZ :NH3+ -173:sc= 1.37 (180deg=0.304) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0.401 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 1 HIS N :NH3+ -173:sc= 0.113 (180deg=0.0768) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -165:sc= 1.27 (180deg=1.13) USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= 1.19 (180deg=0.872) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= 0.703 (180deg=0.464) USER MOD Single : A 18 LYS NZ :NH3+ 140:sc= 1.25 (180deg=0.389) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= -0.0285 (180deg=-0.181) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.731 8.764 -0.878 1.00 0.00 N ATOM 2 CA HIS A 1 1.819 9.971 -0.102 1.00 0.00 C ATOM 3 C HIS A 1 0.650 9.986 0.859 1.00 0.00 C ATOM 4 O HIS A 1 0.786 10.321 2.039 1.00 0.00 O ATOM 5 CB HIS A 1 1.757 11.209 -1.012 1.00 0.00 C ATOM 6 CG HIS A 1 2.816 11.263 -2.075 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.551 11.399 -3.425 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.165 11.229 -1.965 1.00 0.00 C ATOM 9 CE1 HIS A 1 3.712 11.441 -4.075 1.00 0.00 C ATOM 10 NE2 HIS A 1 4.730 11.342 -3.234 1.00 0.00 N ATOM 0 H3 HIS A 1 2.584 8.666 -1.465 1.00 0.00 H new ATOM 0 HA HIS A 1 2.766 9.998 0.436 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.779 11.241 -1.492 1.00 0.00 H new ATOM 0 HB3 HIS A 1 1.838 12.102 -0.393 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.716 11.130 -1.041 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.810 11.542 -5.146 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.723 11.347 -3.467 1.00 0.00 H new ATOM 18 N ASP A 2 -0.498 9.578 0.348 1.00 0.00 N ATOM 19 CA ASP A 2 -1.706 9.512 1.139 1.00 0.00 C ATOM 20 C ASP A 2 -1.779 8.181 1.857 1.00 0.00 C ATOM 21 O ASP A 2 -1.568 7.122 1.238 1.00 0.00 O ATOM 22 CB ASP A 2 -2.980 9.665 0.283 1.00 0.00 C ATOM 23 CG ASP A 2 -3.181 11.028 -0.330 1.00 0.00 C ATOM 24 OD1 ASP A 2 -2.827 11.225 -1.517 1.00 0.00 O ATOM 25 OD2 ASP A 2 -3.737 11.919 0.345 1.00 0.00 O ATOM 0 H ASP A 2 -0.615 9.285 -0.622 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.663 10.340 1.847 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.952 8.925 -0.517 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.845 9.432 0.903 1.00 0.00 H new ATOM 30 N PRO A 3 -2.124 8.191 3.154 1.00 0.00 N ATOM 31 CA PRO A 3 -2.269 6.965 3.958 1.00 0.00 C ATOM 32 C PRO A 3 -3.412 6.087 3.426 1.00 0.00 C ATOM 33 O PRO A 3 -3.468 4.881 3.669 1.00 0.00 O ATOM 34 CB PRO A 3 -2.609 7.490 5.363 1.00 0.00 C ATOM 35 CG PRO A 3 -3.120 8.872 5.145 1.00 0.00 C ATOM 36 CD PRO A 3 -2.382 9.402 3.954 1.00 0.00 C ATOM 0 HA PRO A 3 -1.374 6.343 3.936 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.358 6.864 5.848 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.730 7.491 6.007 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.195 8.867 4.967 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.945 9.496 6.022 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -2.977 10.130 3.403 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.456 9.900 4.242 1.00 0.00 H new ATOM 44 N GLU A 4 -4.291 6.706 2.676 1.00 0.00 N ATOM 45 CA GLU A 4 -5.418 6.037 2.075 1.00 0.00 C ATOM 46 C GLU A 4 -4.952 5.100 0.961 1.00 0.00 C ATOM 47 O GLU A 4 -5.494 4.018 0.779 1.00 0.00 O ATOM 48 CB GLU A 4 -6.383 7.079 1.523 1.00 0.00 C ATOM 49 CG GLU A 4 -6.866 8.058 2.575 1.00 0.00 C ATOM 50 CD GLU A 4 -7.760 9.125 2.020 1.00 0.00 C ATOM 51 OE1 GLU A 4 -7.256 10.206 1.665 1.00 0.00 O ATOM 52 OE2 GLU A 4 -8.981 8.915 1.953 1.00 0.00 O ATOM 0 H GLU A 4 -4.243 7.702 2.463 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.926 5.438 2.831 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.893 7.630 0.720 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.243 6.573 1.084 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.401 7.512 3.352 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.004 8.526 3.050 1.00 0.00 H new ATOM 59 N LYS A 5 -3.900 5.495 0.259 1.00 0.00 N ATOM 60 CA LYS A 5 -3.429 4.717 -0.880 1.00 0.00 C ATOM 61 C LYS A 5 -2.652 3.503 -0.429 1.00 0.00 C ATOM 62 O LYS A 5 -2.782 2.425 -1.010 1.00 0.00 O ATOM 63 CB LYS A 5 -2.600 5.571 -1.843 1.00 0.00 C ATOM 64 CG LYS A 5 -3.334 6.793 -2.366 1.00 0.00 C ATOM 65 CD LYS A 5 -4.643 6.430 -3.040 1.00 0.00 C ATOM 66 CE LYS A 5 -5.398 7.671 -3.462 1.00 0.00 C ATOM 67 NZ LYS A 5 -6.736 7.350 -3.982 1.00 0.00 N ATOM 0 H LYS A 5 -3.361 6.339 0.454 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.309 4.371 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.691 5.894 -1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.292 4.955 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.530 7.478 -1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.697 7.322 -3.075 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.446 5.806 -3.912 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.256 5.841 -2.358 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.492 8.346 -2.611 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.829 8.200 -4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.220 8.227 -4.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.646 6.727 -4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.289 6.868 -3.244 1.00 0.00 H new ATOM 81 N ARG A 6 -1.874 3.659 0.631 1.00 0.00 N ATOM 82 CA ARG A 6 -1.107 2.537 1.156 1.00 0.00 C ATOM 83 C ARG A 6 -2.068 1.496 1.735 1.00 0.00 C ATOM 84 O ARG A 6 -1.845 0.294 1.605 1.00 0.00 O ATOM 85 CB ARG A 6 -0.082 2.986 2.214 1.00 0.00 C ATOM 86 CG ARG A 6 -0.696 3.480 3.502 1.00 0.00 C ATOM 87 CD ARG A 6 0.336 3.948 4.486 1.00 0.00 C ATOM 88 NE ARG A 6 -0.278 4.332 5.750 1.00 0.00 N ATOM 89 CZ ARG A 6 0.109 5.345 6.524 1.00 0.00 C ATOM 90 NH1 ARG A 6 1.018 6.214 6.083 1.00 0.00 N ATOM 91 NH2 ARG A 6 -0.459 5.523 7.713 1.00 0.00 N ATOM 0 H ARG A 6 -1.757 4.536 1.139 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.540 2.094 0.337 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.581 2.151 2.438 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.535 3.779 1.792 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.383 4.298 3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.285 2.680 3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.064 3.155 4.658 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.880 4.796 4.071 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.072 3.778 6.070 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.419 6.104 5.151 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.313 6.989 6.677 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.189 4.885 8.030 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.165 6.298 8.308 1.00 0.00 H new ATOM 105 N LYS A 7 -3.167 1.982 2.317 1.00 0.00 N ATOM 106 CA LYS A 7 -4.187 1.129 2.891 1.00 0.00 C ATOM 107 C LYS A 7 -4.892 0.396 1.780 1.00 0.00 C ATOM 108 O LYS A 7 -5.160 -0.799 1.878 1.00 0.00 O ATOM 109 CB LYS A 7 -5.201 1.955 3.668 1.00 0.00 C ATOM 110 CG LYS A 7 -6.192 1.131 4.473 1.00 0.00 C ATOM 111 CD LYS A 7 -5.490 0.337 5.571 1.00 0.00 C ATOM 112 CE LYS A 7 -6.476 -0.420 6.440 1.00 0.00 C ATOM 113 NZ LYS A 7 -5.788 -1.207 7.485 1.00 0.00 N ATOM 0 H LYS A 7 -3.366 2.979 2.399 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.716 0.422 3.574 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.667 2.622 4.344 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.752 2.584 2.969 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.939 1.789 4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.723 0.448 3.810 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.790 -0.366 5.120 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.905 1.015 6.192 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.164 0.284 6.908 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.074 -1.085 5.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.450 -1.899 7.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.978 -1.707 7.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.451 -0.569 8.234 1.00 0.00 H new ATOM 127 N GLU A 8 -5.174 1.110 0.712 1.00 0.00 N ATOM 128 CA GLU A 8 -5.786 0.506 -0.429 1.00 0.00 C ATOM 129 C GLU A 8 -4.891 -0.541 -1.070 1.00 0.00 C ATOM 130 O GLU A 8 -5.377 -1.521 -1.573 1.00 0.00 O ATOM 131 CB GLU A 8 -6.289 1.524 -1.439 1.00 0.00 C ATOM 132 CG GLU A 8 -7.631 2.122 -1.067 1.00 0.00 C ATOM 133 CD GLU A 8 -8.702 1.055 -0.917 1.00 0.00 C ATOM 134 OE1 GLU A 8 -9.005 0.346 -1.914 1.00 0.00 O ATOM 135 OE2 GLU A 8 -9.286 0.927 0.173 1.00 0.00 O ATOM 0 H GLU A 8 -4.986 2.108 0.619 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.670 -0.013 -0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.556 2.325 -1.534 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.369 1.048 -2.416 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.536 2.675 -0.133 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.935 2.837 -1.832 1.00 0.00 H new ATOM 142 N CYS A 9 -3.591 -0.345 -1.023 1.00 0.00 N ATOM 143 CA CYS A 9 -2.662 -1.351 -1.522 1.00 0.00 C ATOM 144 C CYS A 9 -2.582 -2.546 -0.572 1.00 0.00 C ATOM 145 O CYS A 9 -2.401 -3.679 -1.008 1.00 0.00 O ATOM 146 CB CYS A 9 -1.284 -0.760 -1.786 1.00 0.00 C ATOM 147 SG CYS A 9 -1.252 0.451 -3.150 1.00 0.00 S ATOM 0 H CYS A 9 -3.150 0.495 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.048 -1.709 -2.476 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.925 -0.278 -0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.590 -1.569 -2.014 1.00 0.00 H new ATOM 152 N GLU A 10 -2.753 -2.278 0.719 1.00 0.00 N ATOM 153 CA GLU A 10 -2.798 -3.311 1.760 1.00 0.00 C ATOM 154 C GLU A 10 -4.049 -4.176 1.550 1.00 0.00 C ATOM 155 O GLU A 10 -4.095 -5.352 1.888 1.00 0.00 O ATOM 156 CB GLU A 10 -2.887 -2.625 3.129 1.00 0.00 C ATOM 157 CG GLU A 10 -2.851 -3.566 4.310 1.00 0.00 C ATOM 158 CD GLU A 10 -3.091 -2.862 5.615 1.00 0.00 C ATOM 159 OE1 GLU A 10 -2.139 -2.359 6.227 1.00 0.00 O ATOM 160 OE2 GLU A 10 -4.242 -2.822 6.068 1.00 0.00 O ATOM 0 H GLU A 10 -2.866 -1.331 1.080 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.905 -3.934 1.711 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.063 -1.918 3.220 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.810 -2.046 3.171 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.605 -4.342 4.175 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.883 -4.065 4.343 1.00 0.00 H new ATOM 167 N LYS A 11 -5.059 -3.538 1.044 1.00 0.00 N ATOM 168 CA LYS A 11 -6.321 -4.148 0.713 1.00 0.00 C ATOM 169 C LYS A 11 -6.265 -4.843 -0.667 1.00 0.00 C ATOM 170 O LYS A 11 -6.754 -5.965 -0.827 1.00 0.00 O ATOM 171 CB LYS A 11 -7.386 -3.048 0.791 1.00 0.00 C ATOM 172 CG LYS A 11 -8.744 -3.353 0.217 1.00 0.00 C ATOM 173 CD LYS A 11 -9.701 -2.233 0.578 1.00 0.00 C ATOM 174 CE LYS A 11 -10.926 -2.196 -0.310 1.00 0.00 C ATOM 175 NZ LYS A 11 -10.574 -1.843 -1.705 1.00 0.00 N ATOM 0 H LYS A 11 -5.031 -2.539 0.840 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.571 -4.943 1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.517 -2.780 1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.996 -2.166 0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.679 -3.457 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.112 -4.302 0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.014 -2.350 1.616 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.179 -1.279 0.508 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.419 -3.168 -0.293 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.639 -1.470 0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.343 -1.284 -2.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.697 -1.285 -1.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.435 -2.712 -2.259 1.00 0.00 H new ATOM 189 N LYS A 12 -5.657 -4.171 -1.635 1.00 0.00 N ATOM 190 CA LYS A 12 -5.502 -4.666 -3.009 1.00 0.00 C ATOM 191 C LYS A 12 -4.646 -5.919 -3.044 1.00 0.00 C ATOM 192 O LYS A 12 -5.029 -6.930 -3.635 1.00 0.00 O ATOM 193 CB LYS A 12 -4.858 -3.571 -3.883 1.00 0.00 C ATOM 194 CG LYS A 12 -4.673 -3.917 -5.361 1.00 0.00 C ATOM 195 CD LYS A 12 -4.082 -2.726 -6.110 1.00 0.00 C ATOM 196 CE LYS A 12 -3.944 -2.977 -7.610 1.00 0.00 C ATOM 197 NZ LYS A 12 -2.956 -4.028 -7.946 1.00 0.00 N ATOM 0 H LYS A 12 -5.247 -3.248 -1.491 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.489 -4.916 -3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.471 -2.672 -3.814 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.883 -3.325 -3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.016 -4.781 -5.460 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.632 -4.193 -5.800 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.714 -1.852 -5.949 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.102 -2.492 -5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.916 -3.261 -8.013 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.655 -2.048 -8.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.826 -4.065 -8.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.047 -3.809 -7.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.300 -4.949 -7.607 1.00 0.00 H new ATOM 211 N TYR A 13 -3.509 -5.856 -2.412 1.00 0.00 N ATOM 212 CA TYR A 13 -2.590 -6.961 -2.389 1.00 0.00 C ATOM 213 C TYR A 13 -2.718 -7.673 -1.081 1.00 0.00 C ATOM 214 O TYR A 13 -2.874 -7.041 -0.051 1.00 0.00 O ATOM 215 CB TYR A 13 -1.143 -6.481 -2.541 1.00 0.00 C ATOM 216 CG TYR A 13 -0.859 -5.720 -3.810 1.00 0.00 C ATOM 217 CD1 TYR A 13 -0.861 -4.334 -3.825 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.591 -6.386 -4.992 1.00 0.00 C ATOM 219 CE1 TYR A 13 -0.611 -3.636 -4.980 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.336 -5.697 -6.149 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.348 -4.325 -6.138 1.00 0.00 C ATOM 222 OH TYR A 13 -0.120 -3.643 -7.292 1.00 0.00 O ATOM 0 H TYR A 13 -3.191 -5.035 -1.896 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.830 -7.624 -3.220 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.894 -5.847 -1.690 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.482 -7.346 -2.497 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.063 -3.794 -2.912 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.583 -7.466 -5.004 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.621 -2.556 -4.978 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.127 -6.231 -7.064 1.00 0.00 H new ATOM 0 HH TYR A 13 0.051 -4.278 -8.019 1.00 0.00 H new ATOM 232 N THR A 14 -2.633 -8.966 -1.111 1.00 0.00 N ATOM 233 CA THR A 14 -2.684 -9.743 0.104 1.00 0.00 C ATOM 234 C THR A 14 -1.250 -9.860 0.654 1.00 0.00 C ATOM 235 O THR A 14 -1.019 -10.254 1.793 1.00 0.00 O ATOM 236 CB THR A 14 -3.310 -11.158 -0.158 1.00 0.00 C ATOM 237 OG1 THR A 14 -3.476 -11.885 1.061 1.00 0.00 O ATOM 238 CG2 THR A 14 -2.450 -11.979 -1.103 1.00 0.00 C ATOM 0 H THR A 14 -2.527 -9.515 -1.964 1.00 0.00 H new ATOM 0 HA THR A 14 -3.322 -9.249 0.837 1.00 0.00 H new ATOM 0 HB THR A 14 -4.285 -10.988 -0.615 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.869 -12.762 0.868 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.913 -12.953 -1.263 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.360 -11.459 -2.057 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.460 -12.115 -0.669 1.00 0.00 H new ATOM 246 N ASP A 15 -0.307 -9.465 -0.177 1.00 0.00 N ATOM 247 CA ASP A 15 1.103 -9.527 0.136 1.00 0.00 C ATOM 248 C ASP A 15 1.516 -8.294 0.965 1.00 0.00 C ATOM 249 O ASP A 15 1.347 -7.145 0.512 1.00 0.00 O ATOM 250 CB ASP A 15 1.897 -9.589 -1.171 1.00 0.00 C ATOM 251 CG ASP A 15 3.370 -9.791 -0.961 1.00 0.00 C ATOM 252 OD1 ASP A 15 3.851 -10.943 -1.086 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.091 -8.817 -0.686 1.00 0.00 O ATOM 0 H ASP A 15 -0.504 -9.086 -1.103 1.00 0.00 H new ATOM 0 HA ASP A 15 1.313 -10.418 0.728 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.510 -10.402 -1.785 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.740 -8.665 -1.728 1.00 0.00 H new ATOM 258 N PRO A 16 2.006 -8.506 2.207 1.00 0.00 N ATOM 259 CA PRO A 16 2.438 -7.414 3.115 1.00 0.00 C ATOM 260 C PRO A 16 3.596 -6.562 2.560 1.00 0.00 C ATOM 261 O PRO A 16 3.684 -5.324 2.831 1.00 0.00 O ATOM 262 CB PRO A 16 2.892 -8.154 4.378 1.00 0.00 C ATOM 263 CG PRO A 16 2.191 -9.463 4.319 1.00 0.00 C ATOM 264 CD PRO A 16 2.123 -9.824 2.867 1.00 0.00 C ATOM 0 HA PRO A 16 1.628 -6.702 3.273 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.974 -8.284 4.394 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.625 -7.601 5.279 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.731 -10.222 4.886 1.00 0.00 H new ATOM 0 HG3 PRO A 16 1.193 -9.392 4.752 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.014 -10.362 2.542 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.267 -10.463 2.649 1.00 0.00 H new ATOM 272 N LYS A 17 4.468 -7.169 1.776 1.00 0.00 N ATOM 273 CA LYS A 17 5.575 -6.427 1.243 1.00 0.00 C ATOM 274 C LYS A 17 5.042 -5.464 0.200 1.00 0.00 C ATOM 275 O LYS A 17 5.517 -4.361 0.088 1.00 0.00 O ATOM 276 CB LYS A 17 6.639 -7.314 0.617 1.00 0.00 C ATOM 277 CG LYS A 17 7.970 -6.599 0.447 1.00 0.00 C ATOM 278 CD LYS A 17 8.818 -7.205 -0.649 1.00 0.00 C ATOM 279 CE LYS A 17 8.281 -6.816 -2.022 1.00 0.00 C ATOM 280 NZ LYS A 17 8.353 -5.352 -2.243 1.00 0.00 N ATOM 0 H LYS A 17 4.427 -8.151 1.504 1.00 0.00 H new ATOM 0 HA LYS A 17 6.054 -5.900 2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.782 -8.198 1.239 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.291 -7.662 -0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.788 -5.548 0.222 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.520 -6.633 1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.849 -6.867 -0.547 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.827 -8.291 -0.551 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.852 -7.330 -2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.247 -7.148 -2.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.158 -5.142 -3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.648 -4.876 -1.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.304 -5.010 -1.996 1.00 0.00 H new ATOM 294 N LYS A 18 4.032 -5.899 -0.547 1.00 0.00 N ATOM 295 CA LYS A 18 3.353 -5.046 -1.530 1.00 0.00 C ATOM 296 C LYS A 18 2.663 -3.877 -0.852 1.00 0.00 C ATOM 297 O LYS A 18 2.629 -2.763 -1.387 1.00 0.00 O ATOM 298 CB LYS A 18 2.373 -5.854 -2.372 1.00 0.00 C ATOM 299 CG LYS A 18 3.042 -6.701 -3.433 1.00 0.00 C ATOM 300 CD LYS A 18 3.584 -5.817 -4.538 1.00 0.00 C ATOM 301 CE LYS A 18 4.475 -6.576 -5.497 1.00 0.00 C ATOM 302 NZ LYS A 18 5.038 -5.684 -6.523 1.00 0.00 N ATOM 0 H LYS A 18 3.659 -6.847 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 18 4.110 -4.640 -2.202 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.791 -6.501 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.671 -5.172 -2.852 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.852 -7.281 -2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.328 -7.414 -3.844 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.753 -5.377 -5.089 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.146 -4.993 -4.098 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.284 -7.054 -4.944 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.903 -7.370 -5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.030 -5.942 -6.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.492 -5.780 -7.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.990 -4.700 -6.191 1.00 0.00 H new ATOM 316 N ARG A 19 2.142 -4.137 0.331 1.00 0.00 N ATOM 317 CA ARG A 19 1.562 -3.113 1.190 1.00 0.00 C ATOM 318 C ARG A 19 2.597 -2.013 1.434 1.00 0.00 C ATOM 319 O ARG A 19 2.364 -0.831 1.135 1.00 0.00 O ATOM 320 CB ARG A 19 1.184 -3.762 2.524 1.00 0.00 C ATOM 321 CG ARG A 19 0.798 -2.820 3.647 1.00 0.00 C ATOM 322 CD ARG A 19 0.766 -3.573 4.972 1.00 0.00 C ATOM 323 NE ARG A 19 2.100 -4.117 5.317 1.00 0.00 N ATOM 324 CZ ARG A 19 2.374 -4.926 6.349 1.00 0.00 C ATOM 325 NH1 ARG A 19 1.390 -5.435 7.077 1.00 0.00 N ATOM 326 NH2 ARG A 19 3.642 -5.231 6.637 1.00 0.00 N ATOM 0 H ARG A 19 2.107 -5.075 0.731 1.00 0.00 H new ATOM 0 HA ARG A 19 0.680 -2.678 0.720 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.352 -4.443 2.349 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.026 -4.367 2.860 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.511 -1.998 3.704 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.179 -2.381 3.445 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.428 -2.905 5.764 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.044 -4.387 4.912 1.00 0.00 H new ATOM 0 HE ARG A 19 2.880 -3.852 4.715 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.421 -5.211 6.852 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.602 -6.051 7.862 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.400 -4.848 6.072 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.853 -5.847 7.422 1.00 0.00 H new ATOM 340 N GLU A 20 3.762 -2.416 1.922 1.00 0.00 N ATOM 341 CA GLU A 20 4.809 -1.450 2.252 1.00 0.00 C ATOM 342 C GLU A 20 5.566 -0.933 1.023 1.00 0.00 C ATOM 343 O GLU A 20 6.194 0.122 1.068 1.00 0.00 O ATOM 344 CB GLU A 20 5.733 -2.003 3.314 1.00 0.00 C ATOM 345 CG GLU A 20 4.989 -2.286 4.599 1.00 0.00 C ATOM 346 CD GLU A 20 5.853 -2.840 5.674 1.00 0.00 C ATOM 347 OE1 GLU A 20 5.971 -4.064 5.772 1.00 0.00 O ATOM 348 OE2 GLU A 20 6.417 -2.061 6.451 1.00 0.00 O ATOM 0 H GLU A 20 4.007 -3.390 2.097 1.00 0.00 H new ATOM 0 HA GLU A 20 4.314 -0.572 2.666 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.199 -2.920 2.952 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.536 -1.292 3.506 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.528 -1.364 4.953 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.181 -2.989 4.395 1.00 0.00 H new ATOM 355 N GLU A 21 5.503 -1.674 -0.056 1.00 0.00 N ATOM 356 CA GLU A 21 6.071 -1.274 -1.313 1.00 0.00 C ATOM 357 C GLU A 21 5.292 -0.082 -1.824 1.00 0.00 C ATOM 358 O GLU A 21 5.854 0.956 -2.155 1.00 0.00 O ATOM 359 CB GLU A 21 5.938 -2.426 -2.287 1.00 0.00 C ATOM 360 CG GLU A 21 6.581 -2.198 -3.610 1.00 0.00 C ATOM 361 CD GLU A 21 6.372 -3.358 -4.532 1.00 0.00 C ATOM 362 OE1 GLU A 21 5.543 -3.261 -5.459 1.00 0.00 O ATOM 363 OE2 GLU A 21 7.010 -4.406 -4.328 1.00 0.00 O ATOM 0 H GLU A 21 5.047 -2.586 -0.082 1.00 0.00 H new ATOM 0 HA GLU A 21 7.122 -1.009 -1.202 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.373 -3.318 -1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.879 -2.632 -2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.172 -1.295 -4.063 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.649 -2.030 -3.472 1.00 0.00 H new ATOM 370 N CYS A 22 3.983 -0.237 -1.835 1.00 0.00 N ATOM 371 CA CYS A 22 3.094 0.809 -2.252 1.00 0.00 C ATOM 372 C CYS A 22 3.185 1.983 -1.287 1.00 0.00 C ATOM 373 O CYS A 22 3.177 3.131 -1.709 1.00 0.00 O ATOM 374 CB CYS A 22 1.662 0.288 -2.351 1.00 0.00 C ATOM 375 SG CYS A 22 0.413 1.546 -2.793 1.00 0.00 S ATOM 0 H CYS A 22 3.513 -1.097 -1.553 1.00 0.00 H new ATOM 0 HA CYS A 22 3.392 1.154 -3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.632 -0.509 -3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.386 -0.156 -1.395 1.00 0.00 H new ATOM 380 N LYS A 23 3.340 1.684 0.012 1.00 0.00 N ATOM 381 CA LYS A 23 3.480 2.713 1.055 1.00 0.00 C ATOM 382 C LYS A 23 4.649 3.663 0.760 1.00 0.00 C ATOM 383 O LYS A 23 4.599 4.840 1.093 1.00 0.00 O ATOM 384 CB LYS A 23 3.697 2.063 2.430 1.00 0.00 C ATOM 385 CG LYS A 23 3.845 3.064 3.571 1.00 0.00 C ATOM 386 CD LYS A 23 4.157 2.382 4.886 1.00 0.00 C ATOM 387 CE LYS A 23 4.283 3.399 6.011 1.00 0.00 C ATOM 388 NZ LYS A 23 4.617 2.760 7.296 1.00 0.00 N ATOM 0 H LYS A 23 3.372 0.729 0.368 1.00 0.00 H new ATOM 0 HA LYS A 23 2.555 3.289 1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.857 1.403 2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.590 1.439 2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.639 3.771 3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.925 3.639 3.670 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.370 1.666 5.124 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.085 1.817 4.796 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.053 4.127 5.757 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.346 3.947 6.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.694 3.487 8.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.870 2.083 7.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.524 2.258 7.209 1.00 0.00 H new ATOM 402 N ARG A 24 5.670 3.146 0.110 1.00 0.00 N ATOM 403 CA ARG A 24 6.874 3.902 -0.192 1.00 0.00 C ATOM 404 C ARG A 24 6.603 4.958 -1.287 1.00 0.00 C ATOM 405 O ARG A 24 7.332 5.953 -1.412 1.00 0.00 O ATOM 406 CB ARG A 24 7.969 2.926 -0.617 1.00 0.00 C ATOM 407 CG ARG A 24 9.363 3.507 -0.694 1.00 0.00 C ATOM 408 CD ARG A 24 10.351 2.429 -1.071 1.00 0.00 C ATOM 409 NE ARG A 24 11.733 2.899 -1.056 1.00 0.00 N ATOM 410 CZ ARG A 24 12.742 2.306 -1.704 1.00 0.00 C ATOM 411 NH1 ARG A 24 12.519 1.219 -2.450 1.00 0.00 N ATOM 412 NH2 ARG A 24 13.968 2.795 -1.602 1.00 0.00 N ATOM 0 H ARG A 24 5.691 2.184 -0.227 1.00 0.00 H new ATOM 0 HA ARG A 24 7.201 4.444 0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.980 2.091 0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.709 2.518 -1.594 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.391 4.311 -1.430 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.637 3.944 0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.249 1.592 -0.381 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.110 2.053 -2.066 1.00 0.00 H new ATOM 0 HE ARG A 24 11.944 3.737 -0.514 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.576 0.838 -2.527 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.292 0.771 -2.942 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.141 3.622 -1.030 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.739 2.345 -2.095 1.00 0.00 H new ATOM 426 N LYS A 25 5.554 4.742 -2.057 1.00 0.00 N ATOM 427 CA LYS A 25 5.152 5.678 -3.093 1.00 0.00 C ATOM 428 C LYS A 25 3.941 6.493 -2.636 1.00 0.00 C ATOM 429 O LYS A 25 3.778 7.670 -3.009 1.00 0.00 O ATOM 430 CB LYS A 25 4.823 4.931 -4.401 1.00 0.00 C ATOM 431 CG LYS A 25 4.253 5.827 -5.482 1.00 0.00 C ATOM 432 CD LYS A 25 4.019 5.100 -6.780 1.00 0.00 C ATOM 433 CE LYS A 25 3.317 6.000 -7.795 1.00 0.00 C ATOM 434 NZ LYS A 25 4.052 7.265 -8.051 1.00 0.00 N ATOM 0 H LYS A 25 4.958 3.917 -1.984 1.00 0.00 H new ATOM 0 HA LYS A 25 5.983 6.358 -3.280 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.729 4.454 -4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.110 4.135 -4.186 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.312 6.253 -5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.935 6.659 -5.655 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.971 4.761 -7.187 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.415 4.211 -6.599 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.199 5.458 -8.733 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.316 6.234 -7.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.616 7.764 -8.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.011 7.868 -7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.045 7.050 -8.276 1.00 0.00 H new ATOM 448 N ALA A 26 3.102 5.860 -1.845 1.00 0.00 N ATOM 449 CA ALA A 26 1.880 6.444 -1.355 1.00 0.00 C ATOM 450 C ALA A 26 2.139 7.613 -0.433 1.00 0.00 C ATOM 451 O ALA A 26 2.721 7.463 0.655 1.00 0.00 O ATOM 452 CB ALA A 26 1.038 5.398 -0.650 1.00 0.00 C ATOM 0 H ALA A 26 3.257 4.906 -1.520 1.00 0.00 H new ATOM 0 HA ALA A 26 1.334 6.822 -2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.118 5.856 -0.286 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.793 4.597 -1.348 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.597 4.988 0.191 1.00 0.00 H new