USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=8 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+ -165:sc= 1.17 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 1.06 USER MOD Single : A 1 HIS : no HD1:sc=-0.00157 X(o=-0.0016,f=0) USER MOD Single : A 1 HIS N :NH3+ -171:sc= -0.272 (180deg=-0.364) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0762) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0296 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= 0.834 (180deg=-0.112!) USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= -0.031 (180deg=-0.311) USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= -0.0461 (180deg=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.969 8.480 -0.470 1.00 0.00 N ATOM 2 CA HIS A 1 2.120 9.574 0.461 1.00 0.00 C ATOM 3 C HIS A 1 0.769 9.861 1.088 1.00 0.00 C ATOM 4 O HIS A 1 0.660 10.599 2.079 1.00 0.00 O ATOM 5 CB HIS A 1 2.668 10.838 -0.237 1.00 0.00 C ATOM 6 CG HIS A 1 4.106 10.743 -0.685 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.134 11.480 -0.127 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.676 10.003 -1.668 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.265 11.176 -0.765 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.045 10.281 -1.716 1.00 0.00 N ATOM 0 H3 HIS A 1 2.907 8.169 -0.795 1.00 0.00 H new ATOM 0 HA HIS A 1 2.840 9.293 1.229 1.00 0.00 H new ATOM 0 HB2 HIS A 1 2.046 11.055 -1.105 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.570 11.683 0.444 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.155 9.309 -2.311 1.00 0.00 H new ATOM 0 HE1 HIS A 1 7.231 11.602 -0.537 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.733 9.878 -2.352 1.00 0.00 H new ATOM 18 N ASP A 2 -0.259 9.257 0.509 1.00 0.00 N ATOM 19 CA ASP A 2 -1.619 9.427 0.969 1.00 0.00 C ATOM 20 C ASP A 2 -2.029 8.228 1.788 1.00 0.00 C ATOM 21 O ASP A 2 -1.813 7.080 1.370 1.00 0.00 O ATOM 22 CB ASP A 2 -2.614 9.528 -0.200 1.00 0.00 C ATOM 23 CG ASP A 2 -2.352 10.651 -1.169 1.00 0.00 C ATOM 24 OD1 ASP A 2 -1.889 10.377 -2.293 1.00 0.00 O ATOM 25 OD2 ASP A 2 -2.635 11.816 -0.841 1.00 0.00 O ATOM 0 H ASP A 2 -0.167 8.635 -0.294 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.643 10.348 1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.603 8.586 -0.748 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.618 9.648 0.207 1.00 0.00 H new ATOM 30 N PRO A 3 -2.664 8.452 2.942 1.00 0.00 N ATOM 31 CA PRO A 3 -3.175 7.365 3.784 1.00 0.00 C ATOM 32 C PRO A 3 -4.324 6.625 3.084 1.00 0.00 C ATOM 33 O PRO A 3 -4.646 5.477 3.413 1.00 0.00 O ATOM 34 CB PRO A 3 -3.675 8.079 5.046 1.00 0.00 C ATOM 35 CG PRO A 3 -3.902 9.488 4.627 1.00 0.00 C ATOM 36 CD PRO A 3 -2.905 9.777 3.542 1.00 0.00 C ATOM 0 HA PRO A 3 -2.419 6.610 4.000 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.593 7.625 5.418 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.941 8.020 5.850 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.921 9.625 4.264 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.769 10.169 5.468 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.299 10.484 2.812 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -1.988 10.210 3.943 1.00 0.00 H new ATOM 44 N GLU A 4 -4.934 7.297 2.116 1.00 0.00 N ATOM 45 CA GLU A 4 -5.988 6.716 1.305 1.00 0.00 C ATOM 46 C GLU A 4 -5.400 5.619 0.429 1.00 0.00 C ATOM 47 O GLU A 4 -5.905 4.504 0.394 1.00 0.00 O ATOM 48 CB GLU A 4 -6.646 7.783 0.433 1.00 0.00 C ATOM 49 CG GLU A 4 -7.264 8.929 1.213 1.00 0.00 C ATOM 50 CD GLU A 4 -8.306 8.465 2.199 1.00 0.00 C ATOM 51 OE1 GLU A 4 -9.443 8.156 1.792 1.00 0.00 O ATOM 52 OE2 GLU A 4 -8.009 8.416 3.406 1.00 0.00 O ATOM 0 H GLU A 4 -4.709 8.262 1.873 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.749 6.294 1.961 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.901 8.185 -0.254 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.419 7.313 -0.175 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.479 9.466 1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.717 9.635 0.517 1.00 0.00 H new ATOM 59 N LYS A 5 -4.283 5.934 -0.224 1.00 0.00 N ATOM 60 CA LYS A 5 -3.598 4.972 -1.083 1.00 0.00 C ATOM 61 C LYS A 5 -3.073 3.812 -0.282 1.00 0.00 C ATOM 62 O LYS A 5 -3.136 2.681 -0.727 1.00 0.00 O ATOM 63 CB LYS A 5 -2.473 5.617 -1.904 1.00 0.00 C ATOM 64 CG LYS A 5 -2.899 6.191 -3.253 1.00 0.00 C ATOM 65 CD LYS A 5 -3.982 7.242 -3.140 1.00 0.00 C ATOM 66 CE LYS A 5 -4.365 7.754 -4.508 1.00 0.00 C ATOM 67 NZ LYS A 5 -5.482 8.701 -4.441 1.00 0.00 N ATOM 0 H LYS A 5 -3.834 6.848 -0.174 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.339 4.600 -1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.025 6.416 -1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.696 4.872 -2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.030 6.626 -3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.254 5.380 -3.890 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.857 6.820 -2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.633 8.068 -2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.504 8.239 -4.969 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.638 6.914 -5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.716 9.030 -5.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.311 8.231 -4.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.213 9.514 -3.852 1.00 0.00 H new ATOM 81 N ARG A 6 -2.579 4.096 0.914 1.00 0.00 N ATOM 82 CA ARG A 6 -2.113 3.042 1.817 1.00 0.00 C ATOM 83 C ARG A 6 -3.224 2.051 2.114 1.00 0.00 C ATOM 84 O ARG A 6 -3.011 0.849 2.094 1.00 0.00 O ATOM 85 CB ARG A 6 -1.609 3.615 3.121 1.00 0.00 C ATOM 86 CG ARG A 6 -0.308 4.373 3.030 1.00 0.00 C ATOM 87 CD ARG A 6 0.089 4.855 4.403 1.00 0.00 C ATOM 88 NE ARG A 6 0.144 3.745 5.368 1.00 0.00 N ATOM 89 CZ ARG A 6 0.143 3.884 6.695 1.00 0.00 C ATOM 90 NH1 ARG A 6 0.165 5.093 7.242 1.00 0.00 N ATOM 91 NH2 ARG A 6 0.124 2.810 7.469 1.00 0.00 N ATOM 0 H ARG A 6 -2.489 5.042 1.285 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.293 2.531 1.311 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.371 4.281 3.525 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.487 2.800 3.834 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.471 3.731 2.619 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.415 5.220 2.352 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.063 5.343 4.351 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.625 5.603 4.748 1.00 0.00 H new ATOM 0 HE ARG A 6 0.186 2.797 4.994 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.183 5.922 6.647 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.164 5.194 8.257 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.110 1.880 7.050 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.123 2.913 8.484 1.00 0.00 H new ATOM 105 N LYS A 7 -4.408 2.581 2.358 1.00 0.00 N ATOM 106 CA LYS A 7 -5.589 1.784 2.645 1.00 0.00 C ATOM 107 C LYS A 7 -5.915 0.910 1.449 1.00 0.00 C ATOM 108 O LYS A 7 -6.088 -0.311 1.581 1.00 0.00 O ATOM 109 CB LYS A 7 -6.756 2.717 2.930 1.00 0.00 C ATOM 110 CG LYS A 7 -8.039 2.044 3.371 1.00 0.00 C ATOM 111 CD LYS A 7 -9.073 3.097 3.698 1.00 0.00 C ATOM 112 CE LYS A 7 -10.366 2.500 4.208 1.00 0.00 C ATOM 113 NZ LYS A 7 -11.329 3.557 4.591 1.00 0.00 N ATOM 0 H LYS A 7 -4.580 3.586 2.363 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.405 1.149 3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.453 3.423 3.703 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.962 3.298 2.031 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.408 1.389 2.582 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.853 1.418 4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.670 3.777 4.448 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.277 3.690 2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.805 1.866 3.438 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.161 1.862 5.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.206 3.119 4.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.917 4.146 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.541 4.150 3.763 1.00 0.00 H new ATOM 127 N GLU A 8 -5.953 1.536 0.280 1.00 0.00 N ATOM 128 CA GLU A 8 -6.252 0.839 -0.947 1.00 0.00 C ATOM 129 C GLU A 8 -5.208 -0.243 -1.227 1.00 0.00 C ATOM 130 O GLU A 8 -5.539 -1.336 -1.659 1.00 0.00 O ATOM 131 CB GLU A 8 -6.338 1.807 -2.121 1.00 0.00 C ATOM 132 CG GLU A 8 -7.413 2.863 -1.968 1.00 0.00 C ATOM 133 CD GLU A 8 -7.530 3.739 -3.181 1.00 0.00 C ATOM 134 OE1 GLU A 8 -6.982 4.864 -3.188 1.00 0.00 O ATOM 135 OE2 GLU A 8 -8.185 3.320 -4.162 1.00 0.00 O ATOM 0 H GLU A 8 -5.778 2.534 0.164 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.224 0.360 -0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.374 2.300 -2.245 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.526 1.241 -3.033 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.371 2.378 -1.779 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.191 3.480 -1.097 1.00 0.00 H new ATOM 142 N CYS A 9 -3.962 0.064 -0.949 1.00 0.00 N ATOM 143 CA CYS A 9 -2.873 -0.868 -1.161 1.00 0.00 C ATOM 144 C CYS A 9 -2.852 -1.994 -0.146 1.00 0.00 C ATOM 145 O CYS A 9 -2.487 -3.099 -0.483 1.00 0.00 O ATOM 146 CB CYS A 9 -1.532 -0.155 -1.209 1.00 0.00 C ATOM 147 SG CYS A 9 -1.318 0.905 -2.671 1.00 0.00 S ATOM 0 H CYS A 9 -3.672 0.966 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.053 -1.326 -2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.422 0.453 -0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.735 -0.898 -1.190 1.00 0.00 H new ATOM 152 N GLU A 10 -3.254 -1.722 1.083 1.00 0.00 N ATOM 153 CA GLU A 10 -3.305 -2.756 2.107 1.00 0.00 C ATOM 154 C GLU A 10 -4.421 -3.735 1.770 1.00 0.00 C ATOM 155 O GLU A 10 -4.313 -4.934 2.007 1.00 0.00 O ATOM 156 CB GLU A 10 -3.526 -2.135 3.481 1.00 0.00 C ATOM 157 CG GLU A 10 -3.513 -3.136 4.616 1.00 0.00 C ATOM 158 CD GLU A 10 -3.719 -2.486 5.942 1.00 0.00 C ATOM 159 OE1 GLU A 10 -2.747 -1.972 6.512 1.00 0.00 O ATOM 160 OE2 GLU A 10 -4.856 -2.488 6.447 1.00 0.00 O ATOM 0 H GLU A 10 -3.549 -0.798 1.398 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.355 -3.290 2.133 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.753 -1.388 3.660 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.482 -1.611 3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.294 -3.879 4.452 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.562 -3.668 4.618 1.00 0.00 H new ATOM 167 N LYS A 11 -5.484 -3.193 1.221 1.00 0.00 N ATOM 168 CA LYS A 11 -6.602 -3.968 0.734 1.00 0.00 C ATOM 169 C LYS A 11 -6.165 -4.819 -0.469 1.00 0.00 C ATOM 170 O LYS A 11 -6.289 -6.047 -0.459 1.00 0.00 O ATOM 171 CB LYS A 11 -7.723 -3.006 0.316 1.00 0.00 C ATOM 172 CG LYS A 11 -8.885 -3.661 -0.399 1.00 0.00 C ATOM 173 CD LYS A 11 -9.890 -2.630 -0.871 1.00 0.00 C ATOM 174 CE LYS A 11 -11.003 -3.267 -1.686 1.00 0.00 C ATOM 175 NZ LYS A 11 -11.802 -4.227 -0.898 1.00 0.00 N ATOM 0 H LYS A 11 -5.598 -2.187 1.098 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.960 -4.634 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.100 -2.500 1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.301 -2.238 -0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.516 -4.230 -1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.374 -4.370 0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.317 -2.116 -0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.383 -1.876 -1.473 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.658 -2.486 -2.074 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.572 -3.778 -2.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.617 -4.544 -1.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.213 -5.047 -0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.139 -3.767 -0.029 1.00 0.00 H new ATOM 189 N LYS A 12 -5.630 -4.138 -1.472 1.00 0.00 N ATOM 190 CA LYS A 12 -5.205 -4.735 -2.733 1.00 0.00 C ATOM 191 C LYS A 12 -4.097 -5.771 -2.545 1.00 0.00 C ATOM 192 O LYS A 12 -4.188 -6.901 -3.055 1.00 0.00 O ATOM 193 CB LYS A 12 -4.710 -3.627 -3.672 1.00 0.00 C ATOM 194 CG LYS A 12 -4.238 -4.105 -5.033 1.00 0.00 C ATOM 195 CD LYS A 12 -3.594 -2.972 -5.807 1.00 0.00 C ATOM 196 CE LYS A 12 -3.081 -3.448 -7.144 1.00 0.00 C ATOM 197 NZ LYS A 12 -2.271 -2.421 -7.828 1.00 0.00 N ATOM 0 H LYS A 12 -5.475 -3.131 -1.432 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.065 -5.251 -3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.515 -2.906 -3.816 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.891 -3.097 -3.185 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.524 -4.919 -4.910 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.082 -4.503 -5.597 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.319 -2.172 -5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.772 -2.553 -5.227 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.481 -4.347 -7.002 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.924 -3.725 -7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.154 -2.681 -8.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.751 -1.501 -7.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.337 -2.357 -7.375 1.00 0.00 H new ATOM 211 N TYR A 13 -3.065 -5.401 -1.841 1.00 0.00 N ATOM 212 CA TYR A 13 -1.932 -6.255 -1.677 1.00 0.00 C ATOM 213 C TYR A 13 -2.023 -7.004 -0.385 1.00 0.00 C ATOM 214 O TYR A 13 -1.851 -6.440 0.691 1.00 0.00 O ATOM 215 CB TYR A 13 -0.613 -5.470 -1.724 1.00 0.00 C ATOM 216 CG TYR A 13 -0.402 -4.672 -2.991 1.00 0.00 C ATOM 217 CD1 TYR A 13 -0.027 -5.289 -4.168 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.575 -3.302 -2.999 1.00 0.00 C ATOM 219 CE1 TYR A 13 0.168 -4.564 -5.318 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.381 -2.566 -4.142 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.010 -3.202 -5.298 1.00 0.00 C ATOM 222 OH TYR A 13 0.169 -2.480 -6.442 1.00 0.00 O ATOM 0 H TYR A 13 -2.989 -4.501 -1.367 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.938 -6.960 -2.509 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.579 -4.791 -0.872 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.215 -6.169 -1.608 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.115 -6.359 -4.185 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.868 -2.800 -2.089 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.459 -5.061 -6.232 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.520 -1.495 -4.130 1.00 0.00 H new ATOM 0 HH TYR A 13 0.004 -1.531 -6.259 1.00 0.00 H new ATOM 232 N THR A 14 -2.321 -8.264 -0.491 1.00 0.00 N ATOM 233 CA THR A 14 -2.328 -9.137 0.648 1.00 0.00 C ATOM 234 C THR A 14 -0.886 -9.520 0.952 1.00 0.00 C ATOM 235 O THR A 14 -0.530 -9.931 2.071 1.00 0.00 O ATOM 236 CB THR A 14 -3.174 -10.384 0.341 1.00 0.00 C ATOM 237 OG1 THR A 14 -2.761 -10.951 -0.921 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.641 -10.018 0.262 1.00 0.00 C ATOM 0 H THR A 14 -2.567 -8.718 -1.371 1.00 0.00 H new ATOM 0 HA THR A 14 -2.766 -8.641 1.514 1.00 0.00 H new ATOM 0 HB THR A 14 -3.028 -11.110 1.141 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.300 -11.746 -1.114 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.227 -10.911 0.044 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.963 -9.596 1.214 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.791 -9.283 -0.529 1.00 0.00 H new ATOM 246 N ASP A 15 -0.065 -9.337 -0.067 1.00 0.00 N ATOM 247 CA ASP A 15 1.350 -9.578 -0.021 1.00 0.00 C ATOM 248 C ASP A 15 1.999 -8.489 0.814 1.00 0.00 C ATOM 249 O ASP A 15 1.924 -7.310 0.454 1.00 0.00 O ATOM 250 CB ASP A 15 1.913 -9.530 -1.438 1.00 0.00 C ATOM 251 CG ASP A 15 3.372 -9.887 -1.501 1.00 0.00 C ATOM 252 OD1 ASP A 15 3.679 -11.072 -1.725 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.235 -9.007 -1.350 1.00 0.00 O ATOM 0 H ASP A 15 -0.385 -9.005 -0.977 1.00 0.00 H new ATOM 0 HA ASP A 15 1.551 -10.556 0.417 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.349 -10.215 -2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.771 -8.529 -1.846 1.00 0.00 H new ATOM 258 N PRO A 16 2.650 -8.851 1.931 1.00 0.00 N ATOM 259 CA PRO A 16 3.242 -7.875 2.851 1.00 0.00 C ATOM 260 C PRO A 16 4.367 -7.055 2.208 1.00 0.00 C ATOM 261 O PRO A 16 4.590 -5.889 2.571 1.00 0.00 O ATOM 262 CB PRO A 16 3.779 -8.735 4.003 1.00 0.00 C ATOM 263 CG PRO A 16 3.941 -10.098 3.423 1.00 0.00 C ATOM 264 CD PRO A 16 2.865 -10.240 2.392 1.00 0.00 C ATOM 0 HA PRO A 16 2.511 -7.132 3.169 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.728 -8.349 4.375 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.087 -8.744 4.845 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.928 -10.217 2.976 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.846 -10.863 4.193 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.174 -10.892 1.575 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.956 -10.669 2.815 1.00 0.00 H new ATOM 272 N LYS A 17 5.020 -7.625 1.224 1.00 0.00 N ATOM 273 CA LYS A 17 6.132 -6.976 0.582 1.00 0.00 C ATOM 274 C LYS A 17 5.626 -5.959 -0.422 1.00 0.00 C ATOM 275 O LYS A 17 6.176 -4.874 -0.537 1.00 0.00 O ATOM 276 CB LYS A 17 7.040 -8.005 -0.064 1.00 0.00 C ATOM 277 CG LYS A 17 7.550 -9.027 0.926 1.00 0.00 C ATOM 278 CD LYS A 17 8.399 -10.089 0.270 1.00 0.00 C ATOM 279 CE LYS A 17 8.726 -11.168 1.276 1.00 0.00 C ATOM 280 NZ LYS A 17 9.546 -12.243 0.709 1.00 0.00 N ATOM 0 H LYS A 17 4.795 -8.547 0.849 1.00 0.00 H new ATOM 0 HA LYS A 17 6.722 -6.443 1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.498 -8.514 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.887 -7.498 -0.527 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.134 -8.523 1.696 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.704 -9.499 1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.869 -10.519 -0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.318 -9.647 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.252 -10.723 2.121 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.799 -11.590 1.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.740 -12.955 1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.036 -12.689 -0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.444 -11.849 0.363 1.00 0.00 H new ATOM 294 N LYS A 18 4.563 -6.295 -1.130 1.00 0.00 N ATOM 295 CA LYS A 18 3.937 -5.338 -2.030 1.00 0.00 C ATOM 296 C LYS A 18 3.161 -4.282 -1.276 1.00 0.00 C ATOM 297 O LYS A 18 3.041 -3.134 -1.731 1.00 0.00 O ATOM 298 CB LYS A 18 3.111 -5.989 -3.121 1.00 0.00 C ATOM 299 CG LYS A 18 3.972 -6.613 -4.176 1.00 0.00 C ATOM 300 CD LYS A 18 3.201 -6.987 -5.414 1.00 0.00 C ATOM 301 CE LYS A 18 4.164 -7.201 -6.568 1.00 0.00 C ATOM 302 NZ LYS A 18 4.946 -5.960 -6.863 1.00 0.00 N ATOM 0 H LYS A 18 4.118 -7.212 -1.102 1.00 0.00 H new ATOM 0 HA LYS A 18 4.753 -4.833 -2.546 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.465 -6.750 -2.682 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.460 -5.243 -3.578 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.768 -5.919 -4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.450 -7.504 -3.768 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.624 -7.894 -5.235 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.489 -6.200 -5.663 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.848 -8.015 -6.327 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.609 -7.503 -7.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.413 -6.055 -7.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.304 -5.142 -6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.665 -5.819 -6.125 1.00 0.00 H new ATOM 316 N ARG A 19 2.648 -4.663 -0.118 1.00 0.00 N ATOM 317 CA ARG A 19 2.034 -3.724 0.806 1.00 0.00 C ATOM 318 C ARG A 19 3.105 -2.690 1.168 1.00 0.00 C ATOM 319 O ARG A 19 2.880 -1.478 1.114 1.00 0.00 O ATOM 320 CB ARG A 19 1.588 -4.483 2.070 1.00 0.00 C ATOM 321 CG ARG A 19 0.874 -3.653 3.128 1.00 0.00 C ATOM 322 CD ARG A 19 0.627 -4.493 4.379 1.00 0.00 C ATOM 323 NE ARG A 19 -0.115 -3.768 5.423 1.00 0.00 N ATOM 324 CZ ARG A 19 0.087 -3.888 6.748 1.00 0.00 C ATOM 325 NH1 ARG A 19 1.076 -4.653 7.220 1.00 0.00 N ATOM 326 NH2 ARG A 19 -0.708 -3.246 7.594 1.00 0.00 N ATOM 0 H ARG A 19 2.645 -5.630 0.208 1.00 0.00 H new ATOM 0 HA ARG A 19 1.163 -3.239 0.365 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.928 -5.296 1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.467 -4.938 2.526 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.474 -2.779 3.381 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.074 -3.286 2.734 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.072 -5.390 4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.584 -4.822 4.784 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.842 -3.121 5.117 1.00 0.00 H new ATOM 0 HH11 ARG A 19 1.687 -5.153 6.574 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.220 -4.737 8.226 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.468 -2.665 7.239 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.560 -3.333 8.599 1.00 0.00 H new ATOM 340 N GLU A 20 4.295 -3.208 1.458 1.00 0.00 N ATOM 341 CA GLU A 20 5.457 -2.408 1.793 1.00 0.00 C ATOM 342 C GLU A 20 5.910 -1.543 0.584 1.00 0.00 C ATOM 343 O GLU A 20 6.337 -0.392 0.761 1.00 0.00 O ATOM 344 CB GLU A 20 6.585 -3.325 2.239 1.00 0.00 C ATOM 345 CG GLU A 20 7.795 -2.608 2.758 1.00 0.00 C ATOM 346 CD GLU A 20 8.936 -3.533 3.011 1.00 0.00 C ATOM 347 OE1 GLU A 20 9.083 -4.033 4.140 1.00 0.00 O ATOM 348 OE2 GLU A 20 9.723 -3.770 2.076 1.00 0.00 O ATOM 0 H GLU A 20 4.476 -4.212 1.466 1.00 0.00 H new ATOM 0 HA GLU A 20 5.194 -1.730 2.605 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.210 -3.991 3.017 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.882 -3.952 1.398 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.100 -1.847 2.039 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.539 -2.090 3.682 1.00 0.00 H new ATOM 355 N GLU A 21 5.830 -2.106 -0.635 1.00 0.00 N ATOM 356 CA GLU A 21 6.169 -1.358 -1.855 1.00 0.00 C ATOM 357 C GLU A 21 5.298 -0.138 -1.998 1.00 0.00 C ATOM 358 O GLU A 21 5.799 0.974 -2.229 1.00 0.00 O ATOM 359 CB GLU A 21 6.044 -2.194 -3.129 1.00 0.00 C ATOM 360 CG GLU A 21 7.078 -3.282 -3.301 1.00 0.00 C ATOM 361 CD GLU A 21 7.010 -3.890 -4.681 1.00 0.00 C ATOM 362 OE1 GLU A 21 7.513 -3.268 -5.642 1.00 0.00 O ATOM 363 OE2 GLU A 21 6.469 -4.983 -4.843 1.00 0.00 O ATOM 0 H GLU A 21 5.536 -3.069 -0.799 1.00 0.00 H new ATOM 0 HA GLU A 21 7.214 -1.070 -1.739 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.055 -2.652 -3.146 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.100 -1.525 -3.988 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.073 -2.871 -3.131 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.921 -4.058 -2.551 1.00 0.00 H new ATOM 370 N CYS A 22 4.001 -0.324 -1.837 1.00 0.00 N ATOM 371 CA CYS A 22 3.094 0.784 -1.955 1.00 0.00 C ATOM 372 C CYS A 22 3.277 1.748 -0.795 1.00 0.00 C ATOM 373 O CYS A 22 3.189 2.935 -0.982 1.00 0.00 O ATOM 374 CB CYS A 22 1.634 0.350 -2.086 1.00 0.00 C ATOM 375 SG CYS A 22 0.488 1.758 -2.374 1.00 0.00 S ATOM 0 H CYS A 22 3.564 -1.221 -1.627 1.00 0.00 H new ATOM 0 HA CYS A 22 3.342 1.298 -2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.544 -0.359 -2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.334 -0.175 -1.179 1.00 0.00 H new ATOM 380 N LYS A 23 3.619 1.229 0.386 1.00 0.00 N ATOM 381 CA LYS A 23 3.868 2.063 1.580 1.00 0.00 C ATOM 382 C LYS A 23 4.960 3.135 1.311 1.00 0.00 C ATOM 383 O LYS A 23 4.937 4.229 1.878 1.00 0.00 O ATOM 384 CB LYS A 23 4.265 1.166 2.773 1.00 0.00 C ATOM 385 CG LYS A 23 4.601 1.912 4.059 1.00 0.00 C ATOM 386 CD LYS A 23 3.415 2.708 4.578 1.00 0.00 C ATOM 387 CE LYS A 23 3.784 3.528 5.803 1.00 0.00 C ATOM 388 NZ LYS A 23 4.847 4.520 5.517 1.00 0.00 N ATOM 0 H LYS A 23 3.732 0.228 0.549 1.00 0.00 H new ATOM 0 HA LYS A 23 2.947 2.593 1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.447 0.474 2.976 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.127 0.565 2.484 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.921 1.199 4.819 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.440 2.585 3.880 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.049 3.370 3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.600 2.028 4.827 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.898 4.045 6.172 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.118 2.860 6.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.866 5.235 6.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.768 4.039 5.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.654 4.983 4.606 1.00 0.00 H new ATOM 402 N ARG A 24 5.881 2.813 0.434 1.00 0.00 N ATOM 403 CA ARG A 24 6.956 3.722 0.054 1.00 0.00 C ATOM 404 C ARG A 24 6.488 4.675 -1.055 1.00 0.00 C ATOM 405 O ARG A 24 6.944 5.811 -1.157 1.00 0.00 O ATOM 406 CB ARG A 24 8.143 2.897 -0.429 1.00 0.00 C ATOM 407 CG ARG A 24 9.351 3.686 -0.888 1.00 0.00 C ATOM 408 CD ARG A 24 10.433 2.744 -1.365 1.00 0.00 C ATOM 409 NE ARG A 24 11.615 3.444 -1.858 1.00 0.00 N ATOM 410 CZ ARG A 24 12.537 2.896 -2.663 1.00 0.00 C ATOM 411 NH1 ARG A 24 12.421 1.623 -3.040 1.00 0.00 N ATOM 412 NH2 ARG A 24 13.576 3.612 -3.072 1.00 0.00 N ATOM 0 H ARG A 24 5.913 1.912 -0.042 1.00 0.00 H new ATOM 0 HA ARG A 24 7.247 4.324 0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.452 2.233 0.378 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.811 2.265 -1.253 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.068 4.365 -1.692 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.727 4.300 -0.070 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.722 2.085 -0.546 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.034 2.111 -2.158 1.00 0.00 H new ATOM 0 HE ARG A 24 11.749 4.414 -1.571 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.631 1.065 -2.716 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.122 1.207 -3.652 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.676 4.582 -2.774 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.275 3.192 -3.684 1.00 0.00 H new ATOM 426 N LYS A 25 5.544 4.216 -1.830 1.00 0.00 N ATOM 427 CA LYS A 25 5.053 4.939 -2.985 1.00 0.00 C ATOM 428 C LYS A 25 3.963 5.926 -2.575 1.00 0.00 C ATOM 429 O LYS A 25 3.902 7.060 -3.063 1.00 0.00 O ATOM 430 CB LYS A 25 4.495 3.919 -3.986 1.00 0.00 C ATOM 431 CG LYS A 25 3.847 4.506 -5.223 1.00 0.00 C ATOM 432 CD LYS A 25 3.254 3.406 -6.084 1.00 0.00 C ATOM 433 CE LYS A 25 2.491 3.965 -7.270 1.00 0.00 C ATOM 434 NZ LYS A 25 1.373 4.834 -6.855 1.00 0.00 N ATOM 0 H LYS A 25 5.084 3.318 -1.680 1.00 0.00 H new ATOM 0 HA LYS A 25 5.865 5.507 -3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.307 3.262 -4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.761 3.297 -3.473 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.067 5.210 -4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.585 5.067 -5.796 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.052 2.754 -6.440 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.586 2.792 -5.480 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.173 4.531 -7.904 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.105 3.142 -7.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.716 4.959 -7.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.870 4.396 -6.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.744 5.761 -6.563 1.00 0.00 H new ATOM 448 N ALA A 26 3.131 5.491 -1.677 1.00 0.00 N ATOM 449 CA ALA A 26 1.998 6.238 -1.242 1.00 0.00 C ATOM 450 C ALA A 26 2.358 7.271 -0.200 1.00 0.00 C ATOM 451 O ALA A 26 2.995 6.965 0.829 1.00 0.00 O ATOM 452 CB ALA A 26 0.922 5.308 -0.711 1.00 0.00 C ATOM 0 H ALA A 26 3.227 4.585 -1.218 1.00 0.00 H new ATOM 0 HA ALA A 26 1.614 6.774 -2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.064 5.894 -0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.613 4.622 -1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.316 4.739 0.131 1.00 0.00 H new