USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=10 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 Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 1 HIS N :NH3+ -173:sc= -0.111 (180deg=-0.197) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 1.28 (180deg=1.28) USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= -0.0211 (180deg=-0.234) USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= 1.15 (180deg=0.456) USER MOD Single : A 12 LYS NZ :NH3+ -166:sc= -0.0429 (180deg=-0.254) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00943 USER MOD Single : A 17 LYS NZ :NH3+ -171:sc= -0.0262 (180deg=-0.138) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= 0.873 (180deg=0.7) USER MOD Single : A 23 LYS NZ :NH3+ 164:sc= 1.23 (180deg=0.879) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= -0.0231 (180deg=-0.248) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.730 8.854 -1.682 1.00 0.00 N ATOM 2 CA HIS A 1 1.784 9.893 -0.652 1.00 0.00 C ATOM 3 C HIS A 1 0.433 10.035 0.030 1.00 0.00 C ATOM 4 O HIS A 1 0.323 10.594 1.134 1.00 0.00 O ATOM 5 CB HIS A 1 2.197 11.242 -1.265 1.00 0.00 C ATOM 6 CG HIS A 1 3.520 11.208 -1.975 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.669 11.406 -3.331 1.00 0.00 N ATOM 8 CD2 HIS A 1 4.763 11.002 -1.487 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.966 11.313 -3.624 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.684 11.066 -2.530 1.00 0.00 N ATOM 0 H3 HIS A 1 2.686 8.686 -2.056 1.00 0.00 H new ATOM 0 HA HIS A 1 2.528 9.598 0.088 1.00 0.00 H new ATOM 0 HB2 HIS A 1 1.427 11.562 -1.967 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.239 11.991 -0.475 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.005 10.817 -0.451 1.00 0.00 H new ATOM 0 HE1 HIS A 1 5.379 11.423 -4.616 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.695 10.948 -2.469 1.00 0.00 H new ATOM 18 N ASP A 2 -0.594 9.533 -0.631 1.00 0.00 N ATOM 19 CA ASP A 2 -1.965 9.583 -0.117 1.00 0.00 C ATOM 20 C ASP A 2 -2.044 8.783 1.167 1.00 0.00 C ATOM 21 O ASP A 2 -1.503 7.699 1.227 1.00 0.00 O ATOM 22 CB ASP A 2 -2.958 8.981 -1.133 1.00 0.00 C ATOM 23 CG ASP A 2 -2.989 9.704 -2.458 1.00 0.00 C ATOM 24 OD1 ASP A 2 -3.814 10.623 -2.632 1.00 0.00 O ATOM 25 OD2 ASP A 2 -2.187 9.354 -3.357 1.00 0.00 O ATOM 0 H ASP A 2 -0.509 9.078 -1.540 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.228 10.626 0.060 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.698 7.937 -1.306 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.958 8.993 -0.700 1.00 0.00 H new ATOM 30 N PRO A 3 -2.732 9.286 2.209 1.00 0.00 N ATOM 31 CA PRO A 3 -2.840 8.591 3.518 1.00 0.00 C ATOM 32 C PRO A 3 -3.506 7.216 3.388 1.00 0.00 C ATOM 33 O PRO A 3 -3.316 6.314 4.224 1.00 0.00 O ATOM 34 CB PRO A 3 -3.729 9.532 4.348 1.00 0.00 C ATOM 35 CG PRO A 3 -4.422 10.395 3.353 1.00 0.00 C ATOM 36 CD PRO A 3 -3.459 10.566 2.219 1.00 0.00 C ATOM 0 HA PRO A 3 -1.862 8.401 3.961 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.445 8.970 4.948 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.133 10.128 5.039 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.349 9.933 3.013 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.688 11.358 3.789 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -3.974 10.745 1.275 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -2.789 11.410 2.382 1.00 0.00 H new ATOM 44 N GLU A 4 -4.258 7.061 2.320 1.00 0.00 N ATOM 45 CA GLU A 4 -4.974 5.845 2.026 1.00 0.00 C ATOM 46 C GLU A 4 -4.082 4.769 1.445 1.00 0.00 C ATOM 47 O GLU A 4 -4.508 3.648 1.361 1.00 0.00 O ATOM 48 CB GLU A 4 -6.096 6.119 1.057 1.00 0.00 C ATOM 49 CG GLU A 4 -7.196 6.975 1.610 1.00 0.00 C ATOM 50 CD GLU A 4 -8.212 7.283 0.565 1.00 0.00 C ATOM 51 OE1 GLU A 4 -8.338 8.451 0.193 1.00 0.00 O ATOM 52 OE2 GLU A 4 -8.875 6.353 0.064 1.00 0.00 O ATOM 0 H GLU A 4 -4.389 7.792 1.621 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.368 5.482 2.975 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.685 6.604 0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.520 5.169 0.732 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.673 6.464 2.446 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.778 7.903 2.000 1.00 0.00 H new ATOM 59 N LYS A 5 -2.840 5.120 1.082 1.00 0.00 N ATOM 60 CA LYS A 5 -1.889 4.187 0.419 1.00 0.00 C ATOM 61 C LYS A 5 -1.817 2.826 1.127 1.00 0.00 C ATOM 62 O LYS A 5 -1.865 1.770 0.490 1.00 0.00 O ATOM 63 CB LYS A 5 -0.489 4.832 0.321 1.00 0.00 C ATOM 64 CG LYS A 5 0.149 5.199 1.663 1.00 0.00 C ATOM 65 CD LYS A 5 1.455 5.935 1.474 1.00 0.00 C ATOM 66 CE LYS A 5 2.066 6.326 2.803 1.00 0.00 C ATOM 67 NZ LYS A 5 3.392 6.962 2.643 1.00 0.00 N ATOM 0 H LYS A 5 -2.458 6.053 1.235 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.264 3.998 -0.587 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.175 4.145 -0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.562 5.733 -0.288 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.540 5.820 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.322 4.293 2.244 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.153 5.305 0.922 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.287 6.828 0.872 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.396 7.012 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.163 5.440 3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.772 7.213 3.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.040 6.299 2.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.297 7.822 2.066 1.00 0.00 H new ATOM 81 N ARG A 6 -1.756 2.876 2.441 1.00 0.00 N ATOM 82 CA ARG A 6 -1.708 1.694 3.260 1.00 0.00 C ATOM 83 C ARG A 6 -2.988 0.867 3.104 1.00 0.00 C ATOM 84 O ARG A 6 -2.932 -0.268 2.681 1.00 0.00 O ATOM 85 CB ARG A 6 -1.412 2.066 4.734 1.00 0.00 C ATOM 86 CG ARG A 6 -2.253 3.225 5.280 1.00 0.00 C ATOM 87 CD ARG A 6 -1.918 3.548 6.726 1.00 0.00 C ATOM 88 NE ARG A 6 -2.593 4.773 7.176 1.00 0.00 N ATOM 89 CZ ARG A 6 -3.254 4.924 8.339 1.00 0.00 C ATOM 90 NH1 ARG A 6 -3.378 3.902 9.189 1.00 0.00 N ATOM 91 NH2 ARG A 6 -3.778 6.108 8.651 1.00 0.00 N ATOM 0 H ARG A 6 -1.738 3.748 2.970 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.887 1.062 2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.579 1.188 5.357 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.357 2.325 4.825 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.091 4.110 4.665 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.310 2.972 5.202 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.212 2.714 7.363 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.840 3.666 6.833 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.558 5.580 6.553 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.970 2.996 8.960 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.881 4.027 10.068 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.678 6.895 8.010 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.280 6.228 9.531 1.00 0.00 H new ATOM 105 N LYS A 7 -4.126 1.496 3.323 1.00 0.00 N ATOM 106 CA LYS A 7 -5.422 0.828 3.288 1.00 0.00 C ATOM 107 C LYS A 7 -5.739 0.342 1.882 1.00 0.00 C ATOM 108 O LYS A 7 -6.208 -0.788 1.688 1.00 0.00 O ATOM 109 CB LYS A 7 -6.500 1.806 3.746 1.00 0.00 C ATOM 110 CG LYS A 7 -7.898 1.226 3.867 1.00 0.00 C ATOM 111 CD LYS A 7 -7.987 0.129 4.914 1.00 0.00 C ATOM 112 CE LYS A 7 -9.416 -0.379 5.058 1.00 0.00 C ATOM 113 NZ LYS A 7 -9.958 -0.899 3.782 1.00 0.00 N ATOM 0 H LYS A 7 -4.183 2.493 3.532 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.393 -0.035 3.953 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.209 2.213 4.714 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.531 2.640 3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.597 2.023 4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.207 0.827 2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.331 -0.696 4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.634 0.508 5.873 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.445 -1.167 5.811 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -10.052 0.429 5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.843 -1.414 3.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.146 -0.106 3.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.266 -1.543 3.348 1.00 0.00 H new ATOM 127 N GLU A 8 -5.463 1.196 0.922 1.00 0.00 N ATOM 128 CA GLU A 8 -5.704 0.932 -0.466 1.00 0.00 C ATOM 129 C GLU A 8 -4.926 -0.302 -0.884 1.00 0.00 C ATOM 130 O GLU A 8 -5.472 -1.245 -1.452 1.00 0.00 O ATOM 131 CB GLU A 8 -5.256 2.135 -1.306 1.00 0.00 C ATOM 132 CG GLU A 8 -5.515 2.012 -2.797 1.00 0.00 C ATOM 133 CD GLU A 8 -6.980 1.958 -3.130 1.00 0.00 C ATOM 134 OE1 GLU A 8 -7.518 0.855 -3.347 1.00 0.00 O ATOM 135 OE2 GLU A 8 -7.629 3.026 -3.173 1.00 0.00 O ATOM 0 H GLU A 8 -5.055 2.114 1.096 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.769 0.762 -0.625 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.765 3.026 -0.937 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.188 2.290 -1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.061 2.859 -3.311 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.028 1.112 -3.173 1.00 0.00 H new ATOM 142 N CYS A 9 -3.677 -0.331 -0.531 1.00 0.00 N ATOM 143 CA CYS A 9 -2.848 -1.410 -0.933 1.00 0.00 C ATOM 144 C CYS A 9 -3.047 -2.666 -0.110 1.00 0.00 C ATOM 145 O CYS A 9 -2.726 -3.753 -0.566 1.00 0.00 O ATOM 146 CB CYS A 9 -1.410 -0.973 -1.113 1.00 0.00 C ATOM 147 SG CYS A 9 -1.255 0.177 -2.536 1.00 0.00 S ATOM 0 H CYS A 9 -3.216 0.382 0.034 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.177 -1.719 -1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.056 -0.485 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.777 -1.846 -1.273 1.00 0.00 H new ATOM 152 N GLU A 10 -3.616 -2.532 1.076 1.00 0.00 N ATOM 153 CA GLU A 10 -3.999 -3.701 1.849 1.00 0.00 C ATOM 154 C GLU A 10 -5.244 -4.336 1.246 1.00 0.00 C ATOM 155 O GLU A 10 -5.430 -5.545 1.327 1.00 0.00 O ATOM 156 CB GLU A 10 -4.228 -3.379 3.324 1.00 0.00 C ATOM 157 CG GLU A 10 -2.979 -2.927 4.042 1.00 0.00 C ATOM 158 CD GLU A 10 -3.197 -2.678 5.500 1.00 0.00 C ATOM 159 OE1 GLU A 10 -3.753 -1.641 5.871 1.00 0.00 O ATOM 160 OE2 GLU A 10 -2.768 -3.512 6.319 1.00 0.00 O ATOM 0 H GLU A 10 -3.821 -1.637 1.520 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.169 -4.406 1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.986 -2.600 3.404 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.625 -4.263 3.823 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.204 -3.684 3.921 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.609 -2.014 3.575 1.00 0.00 H new ATOM 167 N LYS A 11 -6.107 -3.521 0.646 1.00 0.00 N ATOM 168 CA LYS A 11 -7.274 -4.076 -0.020 1.00 0.00 C ATOM 169 C LYS A 11 -6.972 -4.465 -1.471 1.00 0.00 C ATOM 170 O LYS A 11 -7.757 -5.166 -2.117 1.00 0.00 O ATOM 171 CB LYS A 11 -8.531 -3.180 0.110 1.00 0.00 C ATOM 172 CG LYS A 11 -8.476 -1.787 -0.514 1.00 0.00 C ATOM 173 CD LYS A 11 -9.765 -1.039 -0.184 1.00 0.00 C ATOM 174 CE LYS A 11 -9.822 0.382 -0.739 1.00 0.00 C ATOM 175 NZ LYS A 11 -9.853 0.436 -2.215 1.00 0.00 N ATOM 0 H LYS A 11 -6.023 -2.505 0.608 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.520 -4.997 0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.371 -3.714 -0.334 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.752 -3.064 1.171 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.615 -1.238 -0.133 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.352 -1.864 -1.594 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.611 -1.604 -0.576 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.882 -0.999 0.899 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.707 0.882 -0.346 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.956 0.939 -0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.272 1.338 -2.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.884 0.361 -2.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.425 -0.352 -2.579 1.00 0.00 H new ATOM 189 N LYS A 12 -5.856 -3.989 -1.993 1.00 0.00 N ATOM 190 CA LYS A 12 -5.418 -4.391 -3.327 1.00 0.00 C ATOM 191 C LYS A 12 -4.528 -5.632 -3.310 1.00 0.00 C ATOM 192 O LYS A 12 -4.648 -6.493 -4.177 1.00 0.00 O ATOM 193 CB LYS A 12 -4.675 -3.280 -4.059 1.00 0.00 C ATOM 194 CG LYS A 12 -5.521 -2.115 -4.516 1.00 0.00 C ATOM 195 CD LYS A 12 -4.661 -1.134 -5.287 1.00 0.00 C ATOM 196 CE LYS A 12 -5.474 -0.009 -5.889 1.00 0.00 C ATOM 197 NZ LYS A 12 -6.475 -0.497 -6.864 1.00 0.00 N ATOM 0 H LYS A 12 -5.237 -3.329 -1.522 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.341 -4.621 -3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.891 -2.900 -3.404 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.182 -3.711 -4.930 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.338 -2.470 -5.144 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.972 -1.621 -3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.904 -0.717 -4.623 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.133 -1.663 -6.080 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.981 0.536 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.805 0.697 -6.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.839 0.304 -7.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.030 -1.187 -7.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.261 -0.952 -6.357 1.00 0.00 H new ATOM 211 N TYR A 13 -3.640 -5.724 -2.356 1.00 0.00 N ATOM 212 CA TYR A 13 -2.670 -6.804 -2.339 1.00 0.00 C ATOM 213 C TYR A 13 -2.824 -7.620 -1.075 1.00 0.00 C ATOM 214 O TYR A 13 -3.424 -7.165 -0.105 1.00 0.00 O ATOM 215 CB TYR A 13 -1.233 -6.247 -2.384 1.00 0.00 C ATOM 216 CG TYR A 13 -0.938 -5.245 -3.493 1.00 0.00 C ATOM 217 CD1 TYR A 13 -1.122 -3.895 -3.276 1.00 0.00 C ATOM 218 CD2 TYR A 13 -0.452 -5.645 -4.733 1.00 0.00 C ATOM 219 CE1 TYR A 13 -0.843 -2.963 -4.245 1.00 0.00 C ATOM 220 CE2 TYR A 13 -0.168 -4.712 -5.718 1.00 0.00 C ATOM 221 CZ TYR A 13 -0.368 -3.371 -5.461 1.00 0.00 C ATOM 222 OH TYR A 13 -0.084 -2.435 -6.420 1.00 0.00 O ATOM 0 H TYR A 13 -3.562 -5.069 -1.578 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.849 -7.427 -3.215 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.019 -5.772 -1.427 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.543 -7.085 -2.486 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.495 -3.562 -2.319 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.294 -6.695 -4.931 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.998 -1.913 -4.048 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.207 -5.032 -6.679 1.00 0.00 H new ATOM 0 HH TYR A 13 0.245 -2.883 -7.227 1.00 0.00 H new ATOM 232 N THR A 14 -2.313 -8.812 -1.100 1.00 0.00 N ATOM 233 CA THR A 14 -2.291 -9.661 0.058 1.00 0.00 C ATOM 234 C THR A 14 -0.870 -9.731 0.608 1.00 0.00 C ATOM 235 O THR A 14 -0.648 -9.843 1.820 1.00 0.00 O ATOM 236 CB THR A 14 -2.792 -11.070 -0.306 1.00 0.00 C ATOM 237 OG1 THR A 14 -2.200 -11.479 -1.554 1.00 0.00 O ATOM 238 CG2 THR A 14 -4.301 -11.100 -0.431 1.00 0.00 C ATOM 0 H THR A 14 -1.895 -9.230 -1.931 1.00 0.00 H new ATOM 0 HA THR A 14 -2.951 -9.247 0.820 1.00 0.00 H new ATOM 0 HB THR A 14 -2.501 -11.754 0.491 1.00 0.00 H new ATOM 0 HG1 THR A 14 -2.516 -12.377 -1.787 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.625 -12.108 -0.689 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.751 -10.806 0.517 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.615 -10.407 -1.212 1.00 0.00 H new ATOM 246 N ASP A 15 0.085 -9.644 -0.300 1.00 0.00 N ATOM 247 CA ASP A 15 1.497 -9.696 0.016 1.00 0.00 C ATOM 248 C ASP A 15 1.927 -8.446 0.772 1.00 0.00 C ATOM 249 O ASP A 15 1.732 -7.319 0.291 1.00 0.00 O ATOM 250 CB ASP A 15 2.317 -9.861 -1.267 1.00 0.00 C ATOM 251 CG ASP A 15 3.806 -9.778 -1.039 1.00 0.00 C ATOM 252 OD1 ASP A 15 4.406 -10.762 -0.563 1.00 0.00 O ATOM 253 OD2 ASP A 15 4.405 -8.744 -1.368 1.00 0.00 O ATOM 0 H ASP A 15 -0.105 -9.533 -1.296 1.00 0.00 H new ATOM 0 HA ASP A 15 1.678 -10.557 0.659 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.079 -10.823 -1.721 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.022 -9.091 -1.980 1.00 0.00 H new ATOM 258 N PRO A 16 2.519 -8.622 1.967 1.00 0.00 N ATOM 259 CA PRO A 16 2.925 -7.510 2.818 1.00 0.00 C ATOM 260 C PRO A 16 4.003 -6.634 2.194 1.00 0.00 C ATOM 261 O PRO A 16 4.077 -5.456 2.493 1.00 0.00 O ATOM 262 CB PRO A 16 3.444 -8.181 4.093 1.00 0.00 C ATOM 263 CG PRO A 16 3.779 -9.570 3.685 1.00 0.00 C ATOM 264 CD PRO A 16 2.813 -9.923 2.598 1.00 0.00 C ATOM 0 HA PRO A 16 2.091 -6.831 2.993 1.00 0.00 H new ATOM 0 HB2 PRO A 16 4.319 -7.662 4.484 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.690 -8.171 4.880 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.807 -9.635 3.330 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.688 -10.257 4.526 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.247 -10.626 1.887 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.912 -10.389 2.997 1.00 0.00 H new ATOM 272 N LYS A 17 4.807 -7.187 1.295 1.00 0.00 N ATOM 273 CA LYS A 17 5.871 -6.408 0.682 1.00 0.00 C ATOM 274 C LYS A 17 5.268 -5.368 -0.242 1.00 0.00 C ATOM 275 O LYS A 17 5.727 -4.231 -0.297 1.00 0.00 O ATOM 276 CB LYS A 17 6.846 -7.290 -0.092 1.00 0.00 C ATOM 277 CG LYS A 17 7.477 -8.411 0.713 1.00 0.00 C ATOM 278 CD LYS A 17 8.249 -7.904 1.916 1.00 0.00 C ATOM 279 CE LYS A 17 8.965 -9.044 2.630 1.00 0.00 C ATOM 280 NZ LYS A 17 8.036 -10.107 3.087 1.00 0.00 N ATOM 0 H LYS A 17 4.744 -8.155 0.979 1.00 0.00 H new ATOM 0 HA LYS A 17 6.432 -5.918 1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.322 -7.725 -0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.640 -6.661 -0.495 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.698 -9.095 1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.147 -8.982 0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.976 -7.157 1.597 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.567 -7.409 2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.706 -9.479 1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.506 -8.646 3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.548 -10.778 3.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.256 -9.679 3.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.652 -10.611 2.262 1.00 0.00 H new ATOM 294 N LYS A 18 4.203 -5.759 -0.928 1.00 0.00 N ATOM 295 CA LYS A 18 3.483 -4.864 -1.834 1.00 0.00 C ATOM 296 C LYS A 18 2.849 -3.738 -1.033 1.00 0.00 C ATOM 297 O LYS A 18 2.790 -2.592 -1.487 1.00 0.00 O ATOM 298 CB LYS A 18 2.397 -5.630 -2.579 1.00 0.00 C ATOM 299 CG LYS A 18 2.893 -6.860 -3.304 1.00 0.00 C ATOM 300 CD LYS A 18 3.860 -6.530 -4.418 1.00 0.00 C ATOM 301 CE LYS A 18 4.527 -7.791 -4.928 1.00 0.00 C ATOM 302 NZ LYS A 18 5.398 -8.408 -3.893 1.00 0.00 N ATOM 0 H LYS A 18 3.812 -6.700 -0.875 1.00 0.00 H new ATOM 0 HA LYS A 18 4.186 -4.452 -2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.625 -5.927 -1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.926 -4.962 -3.300 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.380 -7.525 -2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.042 -7.402 -3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.331 -6.035 -5.233 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.615 -5.831 -4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.765 -8.507 -5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.121 -7.557 -5.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.941 -9.188 -4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.053 -7.692 -3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.810 -8.776 -3.119 1.00 0.00 H new ATOM 316 N ARG A 19 2.381 -4.086 0.157 1.00 0.00 N ATOM 317 CA ARG A 19 1.822 -3.136 1.108 1.00 0.00 C ATOM 318 C ARG A 19 2.897 -2.114 1.484 1.00 0.00 C ATOM 319 O ARG A 19 2.693 -0.897 1.361 1.00 0.00 O ATOM 320 CB ARG A 19 1.381 -3.889 2.367 1.00 0.00 C ATOM 321 CG ARG A 19 0.799 -3.031 3.483 1.00 0.00 C ATOM 322 CD ARG A 19 0.702 -3.850 4.759 1.00 0.00 C ATOM 323 NE ARG A 19 0.049 -3.140 5.868 1.00 0.00 N ATOM 324 CZ ARG A 19 0.680 -2.557 6.898 1.00 0.00 C ATOM 325 NH1 ARG A 19 2.000 -2.432 6.904 1.00 0.00 N ATOM 326 NH2 ARG A 19 -0.022 -2.085 7.912 1.00 0.00 N ATOM 0 H ARG A 19 2.379 -5.049 0.494 1.00 0.00 H new ATOM 0 HA ARG A 19 0.967 -2.626 0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.637 -4.633 2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.240 -4.432 2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.428 -2.156 3.648 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.188 -2.666 3.198 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.150 -4.767 4.551 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.705 -4.145 5.068 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.969 -3.086 5.853 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.549 -2.781 6.119 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.466 -1.986 7.694 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.039 -2.165 7.909 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.453 -1.641 8.698 1.00 0.00 H new ATOM 340 N GLU A 20 4.049 -2.629 1.900 1.00 0.00 N ATOM 341 CA GLU A 20 5.168 -1.809 2.336 1.00 0.00 C ATOM 342 C GLU A 20 5.691 -0.925 1.210 1.00 0.00 C ATOM 343 O GLU A 20 5.909 0.272 1.412 1.00 0.00 O ATOM 344 CB GLU A 20 6.297 -2.672 2.883 1.00 0.00 C ATOM 345 CG GLU A 20 5.896 -3.581 4.026 1.00 0.00 C ATOM 346 CD GLU A 20 5.266 -2.851 5.184 1.00 0.00 C ATOM 347 OE1 GLU A 20 4.044 -2.953 5.365 1.00 0.00 O ATOM 348 OE2 GLU A 20 5.988 -2.169 5.953 1.00 0.00 O ATOM 0 H GLU A 20 4.231 -3.632 1.944 1.00 0.00 H new ATOM 0 HA GLU A 20 4.799 -1.163 3.133 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.696 -3.282 2.073 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.104 -2.021 3.219 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.196 -4.330 3.655 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.777 -4.116 4.380 1.00 0.00 H new ATOM 355 N GLU A 21 5.892 -1.507 0.038 1.00 0.00 N ATOM 356 CA GLU A 21 6.347 -0.753 -1.119 1.00 0.00 C ATOM 357 C GLU A 21 5.320 0.269 -1.577 1.00 0.00 C ATOM 358 O GLU A 21 5.682 1.324 -2.052 1.00 0.00 O ATOM 359 CB GLU A 21 6.775 -1.654 -2.278 1.00 0.00 C ATOM 360 CG GLU A 21 8.286 -1.912 -2.368 1.00 0.00 C ATOM 361 CD GLU A 21 8.892 -2.547 -1.138 1.00 0.00 C ATOM 362 OE1 GLU A 21 8.778 -3.784 -0.972 1.00 0.00 O ATOM 363 OE2 GLU A 21 9.542 -1.831 -0.333 1.00 0.00 O ATOM 0 H GLU A 21 5.747 -2.501 -0.137 1.00 0.00 H new ATOM 0 HA GLU A 21 7.233 -0.209 -0.790 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.262 -2.611 -2.184 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.441 -1.203 -3.213 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.481 -2.556 -3.226 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.792 -0.965 -2.558 1.00 0.00 H new ATOM 370 N CYS A 22 4.047 -0.030 -1.407 1.00 0.00 N ATOM 371 CA CYS A 22 3.003 0.924 -1.754 1.00 0.00 C ATOM 372 C CYS A 22 3.071 2.118 -0.810 1.00 0.00 C ATOM 373 O CYS A 22 3.002 3.282 -1.235 1.00 0.00 O ATOM 374 CB CYS A 22 1.627 0.278 -1.687 1.00 0.00 C ATOM 375 SG CYS A 22 0.262 1.412 -2.060 1.00 0.00 S ATOM 0 H CYS A 22 3.709 -0.917 -1.034 1.00 0.00 H new ATOM 0 HA CYS A 22 3.165 1.260 -2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.594 -0.557 -2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.479 -0.136 -0.690 1.00 0.00 H new ATOM 380 N LYS A 23 3.278 1.817 0.467 1.00 0.00 N ATOM 381 CA LYS A 23 3.432 2.815 1.520 1.00 0.00 C ATOM 382 C LYS A 23 4.694 3.673 1.254 1.00 0.00 C ATOM 383 O LYS A 23 4.781 4.829 1.652 1.00 0.00 O ATOM 384 CB LYS A 23 3.521 2.078 2.879 1.00 0.00 C ATOM 385 CG LYS A 23 3.726 2.958 4.111 1.00 0.00 C ATOM 386 CD LYS A 23 3.712 2.139 5.413 1.00 0.00 C ATOM 387 CE LYS A 23 4.769 1.036 5.415 1.00 0.00 C ATOM 388 NZ LYS A 23 4.786 0.264 6.676 1.00 0.00 N ATOM 0 H LYS A 23 3.345 0.857 0.806 1.00 0.00 H new ATOM 0 HA LYS A 23 2.577 3.491 1.538 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.606 1.503 3.017 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.342 1.363 2.828 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.676 3.486 4.025 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.943 3.715 4.150 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.882 2.804 6.260 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.726 1.695 5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.583 0.359 4.582 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.751 1.479 5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.312 -0.622 6.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.247 0.825 7.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.810 0.045 6.962 1.00 0.00 H new ATOM 402 N ARG A 24 5.612 3.088 0.531 1.00 0.00 N ATOM 403 CA ARG A 24 6.889 3.686 0.172 1.00 0.00 C ATOM 404 C ARG A 24 6.769 4.457 -1.171 1.00 0.00 C ATOM 405 O ARG A 24 7.659 5.229 -1.548 1.00 0.00 O ATOM 406 CB ARG A 24 7.875 2.522 0.026 1.00 0.00 C ATOM 407 CG ARG A 24 9.325 2.857 -0.236 1.00 0.00 C ATOM 408 CD ARG A 24 10.087 1.561 -0.459 1.00 0.00 C ATOM 409 NE ARG A 24 11.530 1.744 -0.613 1.00 0.00 N ATOM 410 CZ ARG A 24 12.416 0.736 -0.657 1.00 0.00 C ATOM 411 NH1 ARG A 24 11.995 -0.529 -0.643 1.00 0.00 N ATOM 412 NH2 ARG A 24 13.718 0.988 -0.727 1.00 0.00 N ATOM 0 H ARG A 24 5.495 2.146 0.158 1.00 0.00 H new ATOM 0 HA ARG A 24 7.219 4.400 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.828 1.927 0.938 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.525 1.887 -0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.413 3.503 -1.110 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.746 3.403 0.608 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.903 0.893 0.382 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.695 1.069 -1.349 1.00 0.00 H new ATOM 0 HE ARG A 24 11.885 2.697 -0.692 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.997 -0.734 -0.599 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.671 -1.292 -0.677 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.050 1.952 -0.748 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.386 0.217 -0.760 1.00 0.00 H new ATOM 426 N LYS A 25 5.668 4.264 -1.866 1.00 0.00 N ATOM 427 CA LYS A 25 5.489 4.836 -3.189 1.00 0.00 C ATOM 428 C LYS A 25 4.499 5.997 -3.188 1.00 0.00 C ATOM 429 O LYS A 25 4.825 7.100 -3.628 1.00 0.00 O ATOM 430 CB LYS A 25 5.036 3.749 -4.178 1.00 0.00 C ATOM 431 CG LYS A 25 4.822 4.244 -5.598 1.00 0.00 C ATOM 432 CD LYS A 25 4.402 3.121 -6.529 1.00 0.00 C ATOM 433 CE LYS A 25 4.159 3.633 -7.943 1.00 0.00 C ATOM 434 NZ LYS A 25 5.360 4.284 -8.516 1.00 0.00 N ATOM 0 H LYS A 25 4.877 3.712 -1.536 1.00 0.00 H new ATOM 0 HA LYS A 25 6.453 5.235 -3.504 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.781 2.954 -4.192 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.107 3.309 -3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.059 5.023 -5.600 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.742 4.698 -5.967 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.175 2.353 -6.546 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.494 2.652 -6.149 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.858 2.803 -8.582 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.332 4.343 -7.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.234 4.403 -9.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.495 5.215 -8.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.195 3.691 -8.336 1.00 0.00 H new ATOM 448 N ALA A 26 3.306 5.753 -2.694 1.00 0.00 N ATOM 449 CA ALA A 26 2.258 6.753 -2.731 1.00 0.00 C ATOM 450 C ALA A 26 2.390 7.729 -1.573 1.00 0.00 C ATOM 451 O ALA A 26 3.097 7.462 -0.604 1.00 0.00 O ATOM 452 CB ALA A 26 0.891 6.092 -2.739 1.00 0.00 C ATOM 0 H ALA A 26 3.035 4.870 -2.261 1.00 0.00 H new ATOM 0 HA ALA A 26 2.364 7.323 -3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.116 6.858 -2.767 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.801 5.453 -3.617 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.773 5.489 -1.838 1.00 0.00 H new TER 458 ALA A 26