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+ 168:sc= 0.532 (180deg=0.391) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0.107 USER MOD Single : A 1 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=0.00042) USER MOD Single : A 1 HIS N :NH3+ -155:sc= -0.232 (180deg=-1.09) USER MOD Single : A 5 LYS NZ :NH3+ 154:sc= 1.29 (180deg=1.13) USER MOD Single : A 7 LYS NZ :NH3+ -170:sc= -0.0112 (180deg=-0.128) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0.938 (180deg=0.633) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 1.18 (180deg=0.834) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0403) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.360 8.097 -1.884 1.00 0.00 N ATOM 2 CA HIS A 1 1.501 9.444 -1.356 1.00 0.00 C ATOM 3 C HIS A 1 0.249 9.861 -0.616 1.00 0.00 C ATOM 4 O HIS A 1 0.225 10.888 0.051 1.00 0.00 O ATOM 5 CB HIS A 1 1.809 10.456 -2.479 1.00 0.00 C ATOM 6 CG HIS A 1 3.157 10.294 -3.136 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.044 11.327 -3.333 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.736 9.203 -3.692 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.103 10.849 -3.986 1.00 0.00 C ATOM 10 NE2 HIS A 1 4.965 9.558 -4.228 1.00 0.00 N ATOM 0 H3 HIS A 1 2.301 7.670 -2.001 1.00 0.00 H new ATOM 0 HA HIS A 1 2.340 9.438 -0.660 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.037 10.372 -3.244 1.00 0.00 H new ATOM 0 HB3 HIS A 1 1.742 11.463 -2.067 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.308 8.212 -3.714 1.00 0.00 H new ATOM 0 HE1 HIS A 1 5.959 11.439 -4.278 1.00 0.00 H new ATOM 0 HE2 HIS A 1 5.626 8.948 -4.710 1.00 0.00 H new ATOM 18 N ASP A 2 -0.787 9.062 -0.725 1.00 0.00 N ATOM 19 CA ASP A 2 -2.047 9.363 -0.058 1.00 0.00 C ATOM 20 C ASP A 2 -2.026 8.808 1.351 1.00 0.00 C ATOM 21 O ASP A 2 -1.330 7.825 1.618 1.00 0.00 O ATOM 22 CB ASP A 2 -3.254 8.748 -0.803 1.00 0.00 C ATOM 23 CG ASP A 2 -3.480 9.302 -2.189 1.00 0.00 C ATOM 24 OD1 ASP A 2 -3.004 8.701 -3.162 1.00 0.00 O ATOM 25 OD2 ASP A 2 -4.152 10.332 -2.335 1.00 0.00 O ATOM 0 H ASP A 2 -0.789 8.198 -1.267 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.156 10.447 -0.048 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.110 7.670 -0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.153 8.911 -0.209 1.00 0.00 H new ATOM 30 N PRO A 3 -2.771 9.414 2.291 1.00 0.00 N ATOM 31 CA PRO A 3 -2.912 8.883 3.662 1.00 0.00 C ATOM 32 C PRO A 3 -3.744 7.601 3.646 1.00 0.00 C ATOM 33 O PRO A 3 -3.658 6.757 4.541 1.00 0.00 O ATOM 34 CB PRO A 3 -3.673 9.986 4.415 1.00 0.00 C ATOM 35 CG PRO A 3 -3.612 11.187 3.532 1.00 0.00 C ATOM 36 CD PRO A 3 -3.500 10.680 2.128 1.00 0.00 C ATOM 0 HA PRO A 3 -1.952 8.641 4.118 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.705 9.691 4.605 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.215 10.187 5.384 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.504 11.802 3.652 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.757 11.813 3.787 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -4.479 10.526 1.675 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.959 11.378 1.489 1.00 0.00 H new ATOM 44 N GLU A 4 -4.484 7.448 2.564 1.00 0.00 N ATOM 45 CA GLU A 4 -5.362 6.318 2.314 1.00 0.00 C ATOM 46 C GLU A 4 -4.561 5.078 1.895 1.00 0.00 C ATOM 47 O GLU A 4 -5.128 4.020 1.593 1.00 0.00 O ATOM 48 CB GLU A 4 -6.394 6.692 1.255 1.00 0.00 C ATOM 49 CG GLU A 4 -7.253 7.878 1.663 1.00 0.00 C ATOM 50 CD GLU A 4 -8.294 8.231 0.638 1.00 0.00 C ATOM 51 OE1 GLU A 4 -8.099 9.218 -0.121 1.00 0.00 O ATOM 52 OE2 GLU A 4 -9.329 7.547 0.572 1.00 0.00 O ATOM 0 H GLU A 4 -4.491 8.132 1.807 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.884 6.068 3.238 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.882 6.924 0.321 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.037 5.833 1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.745 7.654 2.610 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.611 8.742 1.833 1.00 0.00 H new ATOM 59 N LYS A 5 -3.228 5.238 1.867 1.00 0.00 N ATOM 60 CA LYS A 5 -2.288 4.186 1.491 1.00 0.00 C ATOM 61 C LYS A 5 -2.481 2.915 2.334 1.00 0.00 C ATOM 62 O LYS A 5 -2.217 1.827 1.866 1.00 0.00 O ATOM 63 CB LYS A 5 -0.824 4.674 1.598 1.00 0.00 C ATOM 64 CG LYS A 5 -0.358 5.034 3.016 1.00 0.00 C ATOM 65 CD LYS A 5 1.166 5.199 3.108 1.00 0.00 C ATOM 66 CE LYS A 5 1.719 6.330 2.237 1.00 0.00 C ATOM 67 NZ LYS A 5 1.232 7.661 2.647 1.00 0.00 N ATOM 0 H LYS A 5 -2.773 6.118 2.110 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.498 3.937 0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.169 3.897 1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.702 5.549 0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.840 5.960 3.330 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.679 4.256 3.709 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.440 5.386 4.146 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.642 4.263 2.816 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.808 6.317 2.282 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.441 6.151 1.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.921 8.386 2.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.318 7.853 2.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.113 7.684 3.680 1.00 0.00 H new ATOM 81 N ARG A 6 -2.952 3.063 3.567 1.00 0.00 N ATOM 82 CA ARG A 6 -3.206 1.907 4.420 1.00 0.00 C ATOM 83 C ARG A 6 -4.257 1.018 3.765 1.00 0.00 C ATOM 84 O ARG A 6 -3.982 -0.147 3.379 1.00 0.00 O ATOM 85 CB ARG A 6 -3.694 2.353 5.804 1.00 0.00 C ATOM 86 CG ARG A 6 -2.671 3.106 6.637 1.00 0.00 C ATOM 87 CD ARG A 6 -1.556 2.193 7.107 1.00 0.00 C ATOM 88 NE ARG A 6 -0.588 2.898 7.953 1.00 0.00 N ATOM 89 CZ ARG A 6 0.227 2.308 8.837 1.00 0.00 C ATOM 90 NH1 ARG A 6 0.182 0.995 9.019 1.00 0.00 N ATOM 91 NH2 ARG A 6 1.082 3.033 9.544 1.00 0.00 N ATOM 0 H ARG A 6 -3.164 3.964 3.996 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.277 1.350 4.545 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.572 2.986 5.676 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.015 1.472 6.360 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.251 3.922 6.049 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.163 3.555 7.500 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.982 1.357 7.662 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.043 1.773 6.242 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.531 3.912 7.862 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.476 0.428 8.484 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.806 0.552 9.694 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.121 4.044 9.416 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.701 2.580 10.216 1.00 0.00 H new ATOM 105 N LYS A 7 -5.414 1.604 3.560 1.00 0.00 N ATOM 106 CA LYS A 7 -6.548 0.929 2.996 1.00 0.00 C ATOM 107 C LYS A 7 -6.250 0.479 1.588 1.00 0.00 C ATOM 108 O LYS A 7 -6.264 -0.717 1.303 1.00 0.00 O ATOM 109 CB LYS A 7 -7.765 1.863 2.995 1.00 0.00 C ATOM 110 CG LYS A 7 -9.059 1.233 2.512 1.00 0.00 C ATOM 111 CD LYS A 7 -9.614 0.227 3.502 1.00 0.00 C ATOM 112 CE LYS A 7 -10.833 -0.487 2.934 1.00 0.00 C ATOM 113 NZ LYS A 7 -11.915 0.451 2.554 1.00 0.00 N ATOM 0 H LYS A 7 -5.591 2.583 3.787 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.767 0.051 3.605 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.917 2.238 4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.542 2.725 2.366 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.799 2.015 2.339 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.886 0.740 1.555 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.845 -0.504 3.752 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.885 0.735 4.428 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.536 -1.067 2.060 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.212 -1.194 3.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.778 -0.086 2.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.103 1.102 3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.624 0.996 1.717 1.00 0.00 H new ATOM 127 N GLU A 8 -5.919 1.423 0.743 1.00 0.00 N ATOM 128 CA GLU A 8 -5.736 1.165 -0.660 1.00 0.00 C ATOM 129 C GLU A 8 -4.562 0.269 -0.995 1.00 0.00 C ATOM 130 O GLU A 8 -4.628 -0.496 -1.976 1.00 0.00 O ATOM 131 CB GLU A 8 -5.743 2.442 -1.469 1.00 0.00 C ATOM 132 CG GLU A 8 -7.139 3.008 -1.625 1.00 0.00 C ATOM 133 CD GLU A 8 -8.035 2.054 -2.394 1.00 0.00 C ATOM 134 OE1 GLU A 8 -7.851 1.928 -3.623 1.00 0.00 O ATOM 135 OE2 GLU A 8 -8.939 1.415 -1.795 1.00 0.00 O ATOM 0 H GLU A 8 -5.769 2.395 1.012 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.607 0.580 -0.957 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.104 3.181 -0.985 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.318 2.249 -2.454 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -7.568 3.201 -0.642 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.090 3.965 -2.145 1.00 0.00 H new ATOM 142 N CYS A 9 -3.518 0.294 -0.197 1.00 0.00 N ATOM 143 CA CYS A 9 -2.420 -0.597 -0.483 1.00 0.00 C ATOM 144 C CYS A 9 -2.709 -1.969 0.032 1.00 0.00 C ATOM 145 O CYS A 9 -2.251 -2.920 -0.537 1.00 0.00 O ATOM 146 CB CYS A 9 -1.050 -0.084 -0.046 1.00 0.00 C ATOM 147 SG CYS A 9 -0.475 1.372 -0.982 1.00 0.00 S ATOM 0 H CYS A 9 -3.407 0.894 0.620 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.345 -0.643 -1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.088 0.169 1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.320 -0.886 -0.156 1.00 0.00 H new ATOM 152 N GLU A 10 -3.517 -2.080 1.094 1.00 0.00 N ATOM 153 CA GLU A 10 -3.966 -3.398 1.549 1.00 0.00 C ATOM 154 C GLU A 10 -4.968 -3.986 0.525 1.00 0.00 C ATOM 155 O GLU A 10 -5.043 -5.211 0.316 1.00 0.00 O ATOM 156 CB GLU A 10 -4.604 -3.279 2.924 1.00 0.00 C ATOM 157 CG GLU A 10 -5.134 -4.577 3.496 1.00 0.00 C ATOM 158 CD GLU A 10 -5.737 -4.376 4.849 1.00 0.00 C ATOM 159 OE1 GLU A 10 -5.105 -4.741 5.848 1.00 0.00 O ATOM 160 OE2 GLU A 10 -6.855 -3.814 4.938 1.00 0.00 O ATOM 0 H GLU A 10 -3.865 -1.293 1.642 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.112 -4.071 1.625 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.868 -2.868 3.615 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.423 -2.563 2.867 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.882 -4.994 2.822 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.324 -5.304 3.562 1.00 0.00 H new ATOM 167 N LYS A 11 -5.743 -3.093 -0.089 1.00 0.00 N ATOM 168 CA LYS A 11 -6.693 -3.440 -1.159 1.00 0.00 C ATOM 169 C LYS A 11 -5.957 -4.009 -2.365 1.00 0.00 C ATOM 170 O LYS A 11 -6.356 -5.032 -2.933 1.00 0.00 O ATOM 171 CB LYS A 11 -7.467 -2.184 -1.606 1.00 0.00 C ATOM 172 CG LYS A 11 -8.459 -1.635 -0.590 1.00 0.00 C ATOM 173 CD LYS A 11 -9.791 -2.363 -0.624 1.00 0.00 C ATOM 174 CE LYS A 11 -10.582 -1.994 -1.877 1.00 0.00 C ATOM 175 NZ LYS A 11 -10.879 -0.536 -1.934 1.00 0.00 N ATOM 0 H LYS A 11 -5.733 -2.099 0.140 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.384 -4.187 -0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.748 -1.401 -1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.005 -2.417 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.031 -1.714 0.409 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.623 -0.575 -0.784 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.622 -3.440 -0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.371 -2.111 0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.017 -2.285 -2.762 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.516 -2.556 -1.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.542 -0.347 -2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.305 -0.233 -1.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.997 -0.008 -2.095 1.00 0.00 H new ATOM 189 N LYS A 12 -4.902 -3.327 -2.763 1.00 0.00 N ATOM 190 CA LYS A 12 -4.126 -3.734 -3.915 1.00 0.00 C ATOM 191 C LYS A 12 -3.163 -4.879 -3.560 1.00 0.00 C ATOM 192 O LYS A 12 -2.990 -5.822 -4.339 1.00 0.00 O ATOM 193 CB LYS A 12 -3.371 -2.514 -4.489 1.00 0.00 C ATOM 194 CG LYS A 12 -2.566 -2.762 -5.770 1.00 0.00 C ATOM 195 CD LYS A 12 -3.436 -3.254 -6.911 1.00 0.00 C ATOM 196 CE LYS A 12 -2.656 -3.372 -8.224 1.00 0.00 C ATOM 197 NZ LYS A 12 -1.500 -4.301 -8.137 1.00 0.00 N ATOM 0 H LYS A 12 -4.562 -2.483 -2.302 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.802 -4.115 -4.681 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.095 -1.724 -4.686 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.691 -2.140 -3.723 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.068 -1.839 -6.068 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.785 -3.495 -5.569 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.857 -4.225 -6.652 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.274 -2.570 -7.048 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.330 -3.713 -9.010 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.299 -2.385 -8.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.139 -4.496 -9.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.748 -3.867 -7.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.803 -5.191 -7.693 1.00 0.00 H new ATOM 211 N TYR A 13 -2.560 -4.817 -2.392 1.00 0.00 N ATOM 212 CA TYR A 13 -1.596 -5.811 -1.980 1.00 0.00 C ATOM 213 C TYR A 13 -1.867 -6.287 -0.573 1.00 0.00 C ATOM 214 O TYR A 13 -1.690 -5.556 0.395 1.00 0.00 O ATOM 215 CB TYR A 13 -0.169 -5.263 -2.041 1.00 0.00 C ATOM 216 CG TYR A 13 0.226 -4.710 -3.377 1.00 0.00 C ATOM 217 CD1 TYR A 13 0.333 -3.350 -3.564 1.00 0.00 C ATOM 218 CD2 TYR A 13 0.474 -5.543 -4.454 1.00 0.00 C ATOM 219 CE1 TYR A 13 0.673 -2.829 -4.781 1.00 0.00 C ATOM 220 CE2 TYR A 13 0.822 -5.031 -5.676 1.00 0.00 C ATOM 221 CZ TYR A 13 0.918 -3.672 -5.833 1.00 0.00 C ATOM 222 OH TYR A 13 1.233 -3.157 -7.047 1.00 0.00 O ATOM 0 H TYR A 13 -2.724 -4.080 -1.706 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.694 -6.646 -2.673 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.061 -4.479 -1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.525 -6.059 -1.772 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.145 -2.684 -2.735 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.392 -6.613 -4.329 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.748 -1.760 -4.913 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.019 -5.691 -6.508 1.00 0.00 H new ATOM 0 HH TYR A 13 1.378 -3.887 -7.685 1.00 0.00 H new ATOM 232 N THR A 14 -2.307 -7.499 -0.459 1.00 0.00 N ATOM 233 CA THR A 14 -2.472 -8.110 0.831 1.00 0.00 C ATOM 234 C THR A 14 -1.107 -8.702 1.241 1.00 0.00 C ATOM 235 O THR A 14 -0.836 -9.005 2.410 1.00 0.00 O ATOM 236 CB THR A 14 -3.535 -9.200 0.728 1.00 0.00 C ATOM 237 OG1 THR A 14 -4.653 -8.648 0.010 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.000 -9.621 2.107 1.00 0.00 C ATOM 0 H THR A 14 -2.562 -8.094 -1.248 1.00 0.00 H new ATOM 0 HA THR A 14 -2.797 -7.389 1.581 1.00 0.00 H new ATOM 0 HB THR A 14 -3.123 -10.072 0.219 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.355 -9.327 -0.075 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.758 -10.399 2.014 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.153 -10.006 2.675 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.424 -8.762 2.626 1.00 0.00 H new ATOM 246 N ASP A 15 -0.272 -8.838 0.238 1.00 0.00 N ATOM 247 CA ASP A 15 1.106 -9.281 0.339 1.00 0.00 C ATOM 248 C ASP A 15 1.890 -8.254 1.138 1.00 0.00 C ATOM 249 O ASP A 15 1.933 -7.103 0.743 1.00 0.00 O ATOM 250 CB ASP A 15 1.652 -9.305 -1.070 1.00 0.00 C ATOM 251 CG ASP A 15 3.024 -9.886 -1.211 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.017 -9.270 -0.773 1.00 0.00 O ATOM 253 OD2 ASP A 15 3.132 -10.952 -1.851 1.00 0.00 O ATOM 0 H ASP A 15 -0.546 -8.633 -0.723 1.00 0.00 H new ATOM 0 HA ASP A 15 1.179 -10.256 0.820 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.967 -9.874 -1.698 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.665 -8.285 -1.455 1.00 0.00 H new ATOM 258 N PRO A 16 2.532 -8.646 2.248 1.00 0.00 N ATOM 259 CA PRO A 16 3.231 -7.701 3.138 1.00 0.00 C ATOM 260 C PRO A 16 4.390 -6.962 2.454 1.00 0.00 C ATOM 261 O PRO A 16 4.610 -5.774 2.698 1.00 0.00 O ATOM 262 CB PRO A 16 3.750 -8.592 4.275 1.00 0.00 C ATOM 263 CG PRO A 16 3.801 -9.960 3.689 1.00 0.00 C ATOM 264 CD PRO A 16 2.647 -10.035 2.734 1.00 0.00 C ATOM 0 HA PRO A 16 2.565 -6.905 3.470 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.735 -8.269 4.613 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.088 -8.556 5.140 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.747 -10.131 3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.718 -10.722 4.464 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.841 -10.733 1.920 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.734 -10.367 3.228 1.00 0.00 H new ATOM 272 N LYS A 17 5.070 -7.648 1.557 1.00 0.00 N ATOM 273 CA LYS A 17 6.230 -7.107 0.878 1.00 0.00 C ATOM 274 C LYS A 17 5.801 -6.084 -0.148 1.00 0.00 C ATOM 275 O LYS A 17 6.295 -4.942 -0.158 1.00 0.00 O ATOM 276 CB LYS A 17 6.998 -8.239 0.215 1.00 0.00 C ATOM 277 CG LYS A 17 7.626 -9.216 1.198 1.00 0.00 C ATOM 278 CD LYS A 17 8.056 -10.509 0.518 1.00 0.00 C ATOM 279 CE LYS A 17 8.999 -10.280 -0.653 1.00 0.00 C ATOM 280 NZ LYS A 17 9.306 -11.544 -1.343 1.00 0.00 N ATOM 0 H LYS A 17 4.832 -8.600 1.278 1.00 0.00 H new ATOM 0 HA LYS A 17 6.878 -6.613 1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.324 -8.785 -0.444 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.782 -7.815 -0.412 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.490 -8.750 1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.913 -9.442 1.990 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.544 -11.153 1.250 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.171 -11.040 0.166 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.548 -9.579 -1.355 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.922 -9.824 -0.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.951 -11.358 -2.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.758 -12.202 -0.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.426 -11.966 -1.703 1.00 0.00 H new ATOM 294 N LYS A 18 4.843 -6.473 -0.971 1.00 0.00 N ATOM 295 CA LYS A 18 4.314 -5.600 -2.006 1.00 0.00 C ATOM 296 C LYS A 18 3.542 -4.440 -1.374 1.00 0.00 C ATOM 297 O LYS A 18 3.555 -3.318 -1.877 1.00 0.00 O ATOM 298 CB LYS A 18 3.403 -6.376 -2.946 1.00 0.00 C ATOM 299 CG LYS A 18 4.061 -7.523 -3.695 1.00 0.00 C ATOM 300 CD LYS A 18 3.021 -8.295 -4.495 1.00 0.00 C ATOM 301 CE LYS A 18 3.610 -9.490 -5.231 1.00 0.00 C ATOM 302 NZ LYS A 18 4.270 -10.458 -4.321 1.00 0.00 N ATOM 0 H LYS A 18 4.412 -7.397 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 18 5.150 -5.201 -2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.568 -6.773 -2.369 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.985 -5.681 -3.675 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.831 -7.136 -4.363 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.557 -8.190 -2.990 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.235 -8.639 -3.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.553 -7.625 -5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.818 -9.998 -5.782 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.334 -9.138 -5.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.441 -11.350 -4.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.177 -10.066 -3.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.656 -10.638 -3.501 1.00 0.00 H new ATOM 316 N ARG A 19 2.880 -4.712 -0.258 1.00 0.00 N ATOM 317 CA ARG A 19 2.153 -3.686 0.467 1.00 0.00 C ATOM 318 C ARG A 19 3.130 -2.665 1.006 1.00 0.00 C ATOM 319 O ARG A 19 2.879 -1.476 0.939 1.00 0.00 O ATOM 320 CB ARG A 19 1.339 -4.288 1.608 1.00 0.00 C ATOM 321 CG ARG A 19 0.488 -3.289 2.354 1.00 0.00 C ATOM 322 CD ARG A 19 -0.274 -3.954 3.472 1.00 0.00 C ATOM 323 NE ARG A 19 -1.126 -3.003 4.170 1.00 0.00 N ATOM 324 CZ ARG A 19 -1.946 -3.292 5.172 1.00 0.00 C ATOM 325 NH1 ARG A 19 -2.001 -4.524 5.670 1.00 0.00 N ATOM 326 NH2 ARG A 19 -2.722 -2.348 5.665 1.00 0.00 N ATOM 0 H ARG A 19 2.833 -5.639 0.164 1.00 0.00 H new ATOM 0 HA ARG A 19 1.458 -3.202 -0.219 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.694 -5.070 1.207 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.020 -4.766 2.312 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.120 -2.499 2.760 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.211 -2.815 1.665 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.883 -4.763 3.069 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.427 -4.403 4.176 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.090 -2.031 3.863 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.409 -5.258 5.281 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.635 -4.735 6.441 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.689 -1.406 5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.356 -2.560 6.435 1.00 0.00 H new ATOM 340 N GLU A 20 4.259 -3.144 1.503 1.00 0.00 N ATOM 341 CA GLU A 20 5.309 -2.286 2.010 1.00 0.00 C ATOM 342 C GLU A 20 5.909 -1.448 0.872 1.00 0.00 C ATOM 343 O GLU A 20 6.268 -0.285 1.069 1.00 0.00 O ATOM 344 CB GLU A 20 6.365 -3.130 2.693 1.00 0.00 C ATOM 345 CG GLU A 20 7.483 -2.354 3.337 1.00 0.00 C ATOM 346 CD GLU A 20 8.441 -3.269 4.015 1.00 0.00 C ATOM 347 OE1 GLU A 20 9.266 -3.886 3.331 1.00 0.00 O ATOM 348 OE2 GLU A 20 8.377 -3.413 5.250 1.00 0.00 O ATOM 0 H GLU A 20 4.470 -4.140 1.565 1.00 0.00 H new ATOM 0 HA GLU A 20 4.894 -1.594 2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.882 -3.742 3.455 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.793 -3.813 1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.006 -1.767 2.582 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.073 -1.649 4.060 1.00 0.00 H new ATOM 355 N GLU A 21 6.002 -2.037 -0.314 1.00 0.00 N ATOM 356 CA GLU A 21 6.438 -1.298 -1.490 1.00 0.00 C ATOM 357 C GLU A 21 5.437 -0.216 -1.810 1.00 0.00 C ATOM 358 O GLU A 21 5.803 0.936 -2.030 1.00 0.00 O ATOM 359 CB GLU A 21 6.562 -2.185 -2.707 1.00 0.00 C ATOM 360 CG GLU A 21 7.636 -3.237 -2.642 1.00 0.00 C ATOM 361 CD GLU A 21 7.792 -3.923 -3.966 1.00 0.00 C ATOM 362 OE1 GLU A 21 8.570 -3.418 -4.804 1.00 0.00 O ATOM 363 OE2 GLU A 21 7.117 -4.934 -4.216 1.00 0.00 O ATOM 0 H GLU A 21 5.783 -3.018 -0.486 1.00 0.00 H new ATOM 0 HA GLU A 21 7.417 -0.879 -1.257 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.605 -2.679 -2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.749 -1.554 -3.576 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.582 -2.780 -2.351 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.387 -3.970 -1.875 1.00 0.00 H new ATOM 370 N CYS A 22 4.172 -0.599 -1.828 1.00 0.00 N ATOM 371 CA CYS A 22 3.085 0.310 -2.118 1.00 0.00 C ATOM 372 C CYS A 22 3.066 1.434 -1.088 1.00 0.00 C ATOM 373 O CYS A 22 2.932 2.571 -1.437 1.00 0.00 O ATOM 374 CB CYS A 22 1.741 -0.428 -2.139 1.00 0.00 C ATOM 375 SG CYS A 22 0.302 0.579 -2.689 1.00 0.00 S ATOM 0 H CYS A 22 3.872 -1.556 -1.640 1.00 0.00 H new ATOM 0 HA CYS A 22 3.243 0.738 -3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.830 -1.294 -2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.537 -0.807 -1.138 1.00 0.00 H new ATOM 380 N LYS A 23 3.281 1.074 0.171 1.00 0.00 N ATOM 381 CA LYS A 23 3.376 2.001 1.313 1.00 0.00 C ATOM 382 C LYS A 23 4.345 3.154 1.013 1.00 0.00 C ATOM 383 O LYS A 23 4.097 4.306 1.359 1.00 0.00 O ATOM 384 CB LYS A 23 3.884 1.187 2.518 1.00 0.00 C ATOM 385 CG LYS A 23 4.268 1.969 3.757 1.00 0.00 C ATOM 386 CD LYS A 23 4.846 1.031 4.812 1.00 0.00 C ATOM 387 CE LYS A 23 5.319 1.778 6.048 1.00 0.00 C ATOM 388 NZ LYS A 23 5.894 0.855 7.052 1.00 0.00 N ATOM 0 H LYS A 23 3.399 0.098 0.444 1.00 0.00 H new ATOM 0 HA LYS A 23 2.401 2.443 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.110 0.471 2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.752 0.611 2.197 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.000 2.735 3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.394 2.484 4.157 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.090 0.300 5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.680 0.476 4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.066 2.519 5.763 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.483 2.321 6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.207 1.397 7.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.173 0.164 7.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.707 0.355 6.639 1.00 0.00 H new ATOM 402 N ARG A 24 5.415 2.824 0.336 1.00 0.00 N ATOM 403 CA ARG A 24 6.456 3.778 0.009 1.00 0.00 C ATOM 404 C ARG A 24 6.186 4.460 -1.336 1.00 0.00 C ATOM 405 O ARG A 24 6.719 5.528 -1.623 1.00 0.00 O ATOM 406 CB ARG A 24 7.789 3.050 -0.045 1.00 0.00 C ATOM 407 CG ARG A 24 8.169 2.359 1.254 1.00 0.00 C ATOM 408 CD ARG A 24 9.451 1.569 1.100 1.00 0.00 C ATOM 409 NE ARG A 24 10.580 2.424 0.723 1.00 0.00 N ATOM 410 CZ ARG A 24 11.823 1.994 0.469 1.00 0.00 C ATOM 411 NH1 ARG A 24 12.084 0.689 0.408 1.00 0.00 N ATOM 412 NH2 ARG A 24 12.784 2.875 0.215 1.00 0.00 N ATOM 0 H ARG A 24 5.594 1.881 -0.008 1.00 0.00 H new ATOM 0 HA ARG A 24 6.475 4.551 0.777 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.754 2.308 -0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.570 3.763 -0.307 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.289 3.102 2.042 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.364 1.693 1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.678 1.060 2.037 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.312 0.797 0.343 1.00 0.00 H new ATOM 0 HE ARG A 24 10.405 3.426 0.648 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.336 0.012 0.555 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.032 0.367 0.214 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.574 3.873 0.214 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.732 2.553 0.021 1.00 0.00 H new ATOM 426 N LYS A 25 5.350 3.852 -2.135 1.00 0.00 N ATOM 427 CA LYS A 25 5.064 4.336 -3.473 1.00 0.00 C ATOM 428 C LYS A 25 3.802 5.209 -3.444 1.00 0.00 C ATOM 429 O LYS A 25 3.519 5.976 -4.371 1.00 0.00 O ATOM 430 CB LYS A 25 4.873 3.114 -4.404 1.00 0.00 C ATOM 431 CG LYS A 25 4.709 3.422 -5.893 1.00 0.00 C ATOM 432 CD LYS A 25 5.942 4.098 -6.499 1.00 0.00 C ATOM 433 CE LYS A 25 7.192 3.230 -6.427 1.00 0.00 C ATOM 434 NZ LYS A 25 7.060 1.973 -7.202 1.00 0.00 N ATOM 0 H LYS A 25 4.843 3.004 -1.882 1.00 0.00 H new ATOM 0 HA LYS A 25 5.887 4.945 -3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.731 2.453 -4.283 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.995 2.561 -4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.507 2.496 -6.431 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.841 4.067 -6.032 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.738 4.346 -7.541 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.128 5.037 -5.978 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.045 3.796 -6.802 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.403 2.989 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.965 1.461 -7.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.320 1.379 -6.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.802 2.196 -8.185 1.00 0.00 H new ATOM 448 N ALA A 26 3.071 5.086 -2.377 1.00 0.00 N ATOM 449 CA ALA A 26 1.847 5.792 -2.180 1.00 0.00 C ATOM 450 C ALA A 26 2.100 7.113 -1.489 1.00 0.00 C ATOM 451 O ALA A 26 2.956 7.227 -0.607 1.00 0.00 O ATOM 452 CB ALA A 26 0.893 4.943 -1.373 1.00 0.00 C ATOM 0 H ALA A 26 3.319 4.474 -1.600 1.00 0.00 H new ATOM 0 HA ALA A 26 1.399 6.001 -3.151 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.041 5.486 -1.225 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.692 4.014 -1.907 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.338 4.716 -0.404 1.00 0.00 H new TER 458 ALA A 26