USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 Set 1.1: A 15 CYS SG : rot 50:sc= -0.958 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.0162 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 152:sc= -0.15 (180deg=-0.924) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.38 K(o=-2.9,f=-4) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.444 K(o=-2.9,f=-4.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.25 X(o=-0.25,f=0) USER MOD Single : A 30 GLN : amide:sc= -5.97! C(o=-6!,f=-10!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.871 -10.345 3.436 1.00 0.00 N ATOM 103 CA LYS A 11 -11.483 -9.043 3.202 1.00 0.00 C ATOM 104 C LYS A 11 -11.016 -8.452 1.876 1.00 0.00 C ATOM 105 O LYS A 11 -9.877 -8.644 1.450 1.00 0.00 O ATOM 106 CB LYS A 11 -11.144 -8.085 4.346 1.00 0.00 C ATOM 107 CG LYS A 11 -11.351 -8.686 5.726 1.00 0.00 C ATOM 108 CD LYS A 11 -12.762 -8.440 6.235 1.00 0.00 C ATOM 109 CE LYS A 11 -13.705 -9.562 5.828 1.00 0.00 C ATOM 110 NZ LYS A 11 -13.550 -10.760 6.699 1.00 0.00 N ATOM 0 HA LYS A 11 -12.563 -9.180 3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.105 -7.770 4.249 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.759 -7.190 4.253 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.158 -9.758 5.690 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.632 -8.256 6.423 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.748 -8.351 7.321 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.131 -7.493 5.843 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -14.734 -9.207 5.878 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.513 -9.839 4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.210 -11.502 6.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.574 -11.114 6.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.758 -10.502 7.685 1.00 0.00 H new ATOM 124 N PRO A 12 -11.914 -7.715 1.206 1.00 0.00 N ATOM 125 CA PRO A 12 -11.616 -7.080 -0.081 1.00 0.00 C ATOM 126 C PRO A 12 -10.627 -5.927 0.057 1.00 0.00 C ATOM 127 O PRO A 12 -10.304 -5.253 -0.921 1.00 0.00 O ATOM 128 CB PRO A 12 -12.979 -6.562 -0.545 1.00 0.00 C ATOM 129 CG PRO A 12 -13.760 -6.373 0.709 1.00 0.00 C ATOM 130 CD PRO A 12 -13.291 -7.444 1.654 1.00 0.00 C ATOM 0 HA PRO A 12 -11.148 -7.774 -0.779 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.880 -5.626 -1.095 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.467 -7.273 -1.212 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.591 -5.381 1.128 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.830 -6.461 0.519 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.317 -7.106 2.690 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.916 -8.335 1.594 1.00 0.00 H new ATOM 138 N TYR A 13 -10.149 -5.707 1.277 1.00 0.00 N ATOM 139 CA TYR A 13 -9.198 -4.634 1.542 1.00 0.00 C ATOM 140 C TYR A 13 -7.930 -5.179 2.192 1.00 0.00 C ATOM 141 O TYR A 13 -7.981 -5.798 3.254 1.00 0.00 O ATOM 142 CB TYR A 13 -9.832 -3.574 2.445 1.00 0.00 C ATOM 143 CG TYR A 13 -11.201 -3.127 1.984 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.355 -2.374 0.827 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.341 -3.459 2.706 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.603 -1.962 0.403 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.594 -3.053 2.289 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.720 -2.305 1.137 1.00 0.00 C ATOM 149 OH TYR A 13 -14.966 -1.898 0.718 1.00 0.00 O ATOM 0 H TYR A 13 -10.404 -6.257 2.097 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.929 -4.177 0.590 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.910 -3.971 3.457 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.173 -2.707 2.492 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.483 -2.106 0.249 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.246 -4.044 3.609 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.704 -1.375 -0.498 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.470 -3.320 2.862 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.645 -2.224 1.346 1.00 0.00 H new ATOM 159 N GLU A 14 -6.793 -4.942 1.545 1.00 0.00 N ATOM 160 CA GLU A 14 -5.511 -5.409 2.060 1.00 0.00 C ATOM 161 C GLU A 14 -4.379 -4.486 1.619 1.00 0.00 C ATOM 162 O GLU A 14 -4.357 -4.010 0.483 1.00 0.00 O ATOM 163 CB GLU A 14 -5.234 -6.837 1.583 1.00 0.00 C ATOM 164 CG GLU A 14 -4.262 -7.597 2.469 1.00 0.00 C ATOM 165 CD GLU A 14 -4.293 -9.092 2.222 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.384 -9.622 1.922 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.226 -9.733 2.328 1.00 0.00 O ATOM 0 H GLU A 14 -6.734 -4.430 0.665 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.561 -5.400 3.149 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.175 -7.385 1.537 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.836 -6.802 0.569 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.252 -7.225 2.296 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.500 -7.400 3.514 1.00 0.00 H new ATOM 174 N CYS A 15 -3.439 -4.237 2.525 1.00 0.00 N ATOM 175 CA CYS A 15 -2.304 -3.370 2.233 1.00 0.00 C ATOM 176 C CYS A 15 -1.252 -4.111 1.413 1.00 0.00 C ATOM 177 O CYS A 15 -0.253 -4.590 1.951 1.00 0.00 O ATOM 178 CB CYS A 15 -1.683 -2.852 3.531 1.00 0.00 C ATOM 179 SG CYS A 15 -0.490 -1.496 3.295 1.00 0.00 S ATOM 0 H CYS A 15 -3.441 -4.624 3.469 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.666 -2.524 1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.480 -2.510 4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.183 -3.678 4.037 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.020 -0.578 2.542 1.00 0.00 H new ATOM 184 N LYS A 16 -1.482 -4.201 0.107 1.00 0.00 N ATOM 185 CA LYS A 16 -0.554 -4.881 -0.789 1.00 0.00 C ATOM 186 C LYS A 16 0.882 -4.447 -0.517 1.00 0.00 C ATOM 187 O LYS A 16 1.829 -5.147 -0.873 1.00 0.00 O ATOM 188 CB LYS A 16 -0.918 -4.592 -2.247 1.00 0.00 C ATOM 189 CG LYS A 16 -1.894 -5.594 -2.841 1.00 0.00 C ATOM 190 CD LYS A 16 -1.681 -5.761 -4.336 1.00 0.00 C ATOM 191 CE LYS A 16 -0.683 -6.869 -4.636 1.00 0.00 C ATOM 192 NZ LYS A 16 -0.459 -7.033 -6.099 1.00 0.00 N ATOM 0 H LYS A 16 -2.304 -3.811 -0.355 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.631 -5.953 -0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.350 -3.593 -2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.007 -4.586 -2.846 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.774 -6.558 -2.346 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.916 -5.264 -2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.633 -5.987 -4.817 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.324 -4.823 -4.761 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.265 -6.646 -4.146 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.046 -7.808 -4.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.227 -7.797 -6.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.359 -7.271 -6.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.089 -6.146 -6.495 1.00 0.00 H new ATOM 206 N GLU A 17 1.036 -3.289 0.118 1.00 0.00 N ATOM 207 CA GLU A 17 2.358 -2.763 0.438 1.00 0.00 C ATOM 208 C GLU A 17 3.119 -3.723 1.348 1.00 0.00 C ATOM 209 O GLU A 17 4.200 -4.201 1.000 1.00 0.00 O ATOM 210 CB GLU A 17 2.238 -1.394 1.109 1.00 0.00 C ATOM 211 CG GLU A 17 1.323 -0.432 0.371 1.00 0.00 C ATOM 212 CD GLU A 17 1.546 1.013 0.776 1.00 0.00 C ATOM 213 OE1 GLU A 17 2.649 1.538 0.518 1.00 0.00 O ATOM 214 OE2 GLU A 17 0.616 1.617 1.350 1.00 0.00 O ATOM 0 H GLU A 17 0.262 -2.698 0.421 1.00 0.00 H new ATOM 0 HA GLU A 17 2.913 -2.655 -0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.867 -1.528 2.125 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.230 -0.950 1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.485 -0.534 -0.702 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.285 -0.703 0.564 1.00 0.00 H new ATOM 221 N CYS A 18 2.548 -4.000 2.515 1.00 0.00 N ATOM 222 CA CYS A 18 3.171 -4.902 3.477 1.00 0.00 C ATOM 223 C CYS A 18 2.354 -6.181 3.633 1.00 0.00 C ATOM 224 O CYS A 18 2.907 -7.273 3.752 1.00 0.00 O ATOM 225 CB CYS A 18 3.320 -4.210 4.833 1.00 0.00 C ATOM 226 SG CYS A 18 1.741 -3.699 5.584 1.00 0.00 S ATOM 0 H CYS A 18 1.654 -3.613 2.818 1.00 0.00 H new ATOM 0 HA CYS A 18 4.159 -5.168 3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.835 -4.884 5.518 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.954 -3.332 4.713 1.00 0.00 H new ATOM 0 HG CYS A 18 1.066 -2.986 4.732 1.00 0.00 H new ATOM 231 N GLY A 19 1.032 -6.036 3.630 1.00 0.00 N ATOM 232 CA GLY A 19 0.160 -7.187 3.772 1.00 0.00 C ATOM 233 C GLY A 19 -0.702 -7.112 5.017 1.00 0.00 C ATOM 234 O GLY A 19 -0.468 -7.831 5.988 1.00 0.00 O ATOM 0 H GLY A 19 0.550 -5.142 3.532 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.481 -7.263 2.894 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.763 -8.094 3.806 1.00 0.00 H new ATOM 238 N LYS A 20 -1.701 -6.237 4.990 1.00 0.00 N ATOM 239 CA LYS A 20 -2.602 -6.069 6.125 1.00 0.00 C ATOM 240 C LYS A 20 -4.046 -5.920 5.656 1.00 0.00 C ATOM 241 O LYS A 20 -4.387 -4.962 4.963 1.00 0.00 O ATOM 242 CB LYS A 20 -2.193 -4.846 6.950 1.00 0.00 C ATOM 243 CG LYS A 20 -2.752 -4.851 8.362 1.00 0.00 C ATOM 244 CD LYS A 20 -1.902 -4.010 9.301 1.00 0.00 C ATOM 245 CE LYS A 20 -0.790 -4.833 9.933 1.00 0.00 C ATOM 246 NZ LYS A 20 0.435 -4.854 9.087 1.00 0.00 N ATOM 0 H LYS A 20 -1.908 -5.633 4.195 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.532 -6.960 6.748 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.105 -4.798 6.999 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.529 -3.944 6.438 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.772 -4.468 8.352 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.800 -5.875 8.732 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.470 -3.174 8.752 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.532 -3.586 10.083 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.547 -4.423 10.913 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.139 -5.853 10.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.272 -4.983 9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.374 -5.639 8.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.516 -3.955 8.571 1.00 0.00 H new ATOM 260 N ALA A 21 -4.889 -6.872 6.042 1.00 0.00 N ATOM 261 CA ALA A 21 -6.297 -6.844 5.664 1.00 0.00 C ATOM 262 C ALA A 21 -7.142 -6.180 6.745 1.00 0.00 C ATOM 263 O ALA A 21 -7.002 -6.482 7.930 1.00 0.00 O ATOM 264 CB ALA A 21 -6.798 -8.255 5.391 1.00 0.00 C ATOM 0 H ALA A 21 -4.622 -7.672 6.616 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.392 -6.254 4.752 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.851 -8.219 5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.220 -8.695 4.579 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.683 -8.862 6.289 1.00 0.00 H new ATOM 270 N PHE A 22 -8.020 -5.273 6.329 1.00 0.00 N ATOM 271 CA PHE A 22 -8.888 -4.564 7.263 1.00 0.00 C ATOM 272 C PHE A 22 -10.355 -4.740 6.882 1.00 0.00 C ATOM 273 O PHE A 22 -10.689 -4.893 5.707 1.00 0.00 O ATOM 274 CB PHE A 22 -8.532 -3.076 7.294 1.00 0.00 C ATOM 275 CG PHE A 22 -7.150 -2.801 7.815 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.931 -2.618 9.171 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.071 -2.727 6.950 1.00 0.00 C ATOM 278 CE1 PHE A 22 -5.661 -2.364 9.653 1.00 0.00 C ATOM 279 CE2 PHE A 22 -4.798 -2.474 7.426 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.593 -2.293 8.780 1.00 0.00 C ATOM 0 H PHE A 22 -8.149 -5.012 5.352 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.735 -4.988 8.256 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.620 -2.669 6.287 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.257 -2.550 7.915 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.762 -2.674 9.859 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.226 -2.869 5.891 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.504 -2.221 10.712 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.965 -2.418 6.741 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.600 -2.096 9.155 1.00 0.00 H new ATOM 290 N SER A 23 -11.227 -4.717 7.885 1.00 0.00 N ATOM 291 CA SER A 23 -12.658 -4.878 7.657 1.00 0.00 C ATOM 292 C SER A 23 -13.205 -3.735 6.806 1.00 0.00 C ATOM 293 O SER A 23 -14.029 -3.949 5.918 1.00 0.00 O ATOM 294 CB SER A 23 -13.405 -4.937 8.991 1.00 0.00 C ATOM 295 OG SER A 23 -14.790 -4.700 8.811 1.00 0.00 O ATOM 0 H SER A 23 -10.967 -4.588 8.863 1.00 0.00 H new ATOM 0 HA SER A 23 -12.812 -5.814 7.120 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.257 -5.914 9.451 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.992 -4.196 9.676 1.00 0.00 H new ATOM 0 HG SER A 23 -15.245 -4.745 9.678 1.00 0.00 H new ATOM 301 N GLN A 24 -12.738 -2.522 7.085 1.00 0.00 N ATOM 302 CA GLN A 24 -13.180 -1.346 6.346 1.00 0.00 C ATOM 303 C GLN A 24 -12.034 -0.749 5.537 1.00 0.00 C ATOM 304 O GLN A 24 -10.888 -0.723 5.988 1.00 0.00 O ATOM 305 CB GLN A 24 -13.743 -0.296 7.306 1.00 0.00 C ATOM 306 CG GLN A 24 -14.995 -0.752 8.039 1.00 0.00 C ATOM 307 CD GLN A 24 -15.545 0.311 8.970 1.00 0.00 C ATOM 308 OE1 GLN A 24 -15.095 0.448 10.109 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.523 1.069 8.491 1.00 0.00 N ATOM 0 H GLN A 24 -12.054 -2.328 7.817 1.00 0.00 H new ATOM 0 HA GLN A 24 -13.965 -1.656 5.656 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.978 -0.037 8.038 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.970 0.612 6.747 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.760 -1.023 7.311 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.769 -1.651 8.613 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.865 0.921 7.542 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.933 1.800 9.072 1.00 0.00 H new ATOM 318 N THR A 25 -12.349 -0.269 4.337 1.00 0.00 N ATOM 319 CA THR A 25 -11.346 0.326 3.464 1.00 0.00 C ATOM 320 C THR A 25 -10.555 1.408 4.192 1.00 0.00 C ATOM 321 O THR A 25 -9.336 1.506 4.046 1.00 0.00 O ATOM 322 CB THR A 25 -11.988 0.937 2.204 1.00 0.00 C ATOM 323 OG1 THR A 25 -10.974 1.476 1.349 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.978 2.030 2.577 1.00 0.00 C ATOM 0 H THR A 25 -13.292 -0.281 3.948 1.00 0.00 H new ATOM 0 HA THR A 25 -10.671 -0.477 3.166 1.00 0.00 H new ATOM 0 HB THR A 25 -12.524 0.147 1.677 1.00 0.00 H new ATOM 0 HG1 THR A 25 -11.391 1.861 0.550 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.418 2.447 1.671 1.00 0.00 H new ATOM 0 HG22 THR A 25 -13.765 1.610 3.203 1.00 0.00 H new ATOM 0 HG23 THR A 25 -12.461 2.818 3.124 1.00 0.00 H new ATOM 332 N THR A 26 -11.257 2.219 4.979 1.00 0.00 N ATOM 333 CA THR A 26 -10.620 3.294 5.729 1.00 0.00 C ATOM 334 C THR A 26 -9.514 2.756 6.629 1.00 0.00 C ATOM 335 O THR A 26 -8.442 3.352 6.736 1.00 0.00 O ATOM 336 CB THR A 26 -11.642 4.057 6.593 1.00 0.00 C ATOM 337 OG1 THR A 26 -10.982 5.088 7.337 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.356 3.113 7.548 1.00 0.00 C ATOM 0 H THR A 26 -12.266 2.151 5.113 1.00 0.00 H new ATOM 0 HA THR A 26 -10.189 3.978 4.998 1.00 0.00 H new ATOM 0 HB THR A 26 -12.382 4.505 5.930 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.639 5.569 7.882 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.072 3.675 8.147 1.00 0.00 H new ATOM 0 HG22 THR A 26 -12.882 2.347 6.978 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.626 2.639 8.205 1.00 0.00 H new ATOM 346 N HIS A 27 -9.779 1.624 7.274 1.00 0.00 N ATOM 347 CA HIS A 27 -8.804 1.004 8.164 1.00 0.00 C ATOM 348 C HIS A 27 -7.522 0.662 7.412 1.00 0.00 C ATOM 349 O HIS A 27 -6.458 0.511 8.013 1.00 0.00 O ATOM 350 CB HIS A 27 -9.390 -0.258 8.798 1.00 0.00 C ATOM 351 CG HIS A 27 -10.106 -0.003 10.088 1.00 0.00 C ATOM 352 ND1 HIS A 27 -9.546 -0.259 11.322 1.00 0.00 N ATOM 353 CD2 HIS A 27 -11.343 0.489 10.332 1.00 0.00 C ATOM 354 CE1 HIS A 27 -10.409 0.063 12.270 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.507 0.520 11.695 1.00 0.00 N ATOM 0 H HIS A 27 -10.661 1.118 7.197 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.563 1.718 8.951 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.081 -0.721 8.094 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.586 -0.973 8.973 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.066 0.799 9.593 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.245 -0.031 13.333 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.341 0.844 12.184 1.00 0.00 H new ATOM 363 N LEU A 28 -7.630 0.540 6.093 1.00 0.00 N ATOM 364 CA LEU A 28 -6.479 0.215 5.258 1.00 0.00 C ATOM 365 C LEU A 28 -5.732 1.478 4.844 1.00 0.00 C ATOM 366 O LEU A 28 -4.506 1.543 4.933 1.00 0.00 O ATOM 367 CB LEU A 28 -6.928 -0.556 4.015 1.00 0.00 C ATOM 368 CG LEU A 28 -5.911 -0.645 2.877 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.600 -1.231 3.377 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.466 -1.477 1.730 1.00 0.00 C ATOM 0 H LEU A 28 -8.503 0.661 5.579 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.803 -0.410 5.842 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.195 -1.569 4.317 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.834 -0.089 3.630 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.718 0.362 2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.889 -1.287 2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.194 -0.596 4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.776 -2.231 3.772 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.729 -1.530 0.929 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.689 -2.483 2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.379 -1.015 1.354 1.00 0.00 H new ATOM 382 N ILE A 29 -6.480 2.481 4.393 1.00 0.00 N ATOM 383 CA ILE A 29 -5.888 3.743 3.969 1.00 0.00 C ATOM 384 C ILE A 29 -5.173 4.432 5.127 1.00 0.00 C ATOM 385 O ILE A 29 -4.129 5.055 4.941 1.00 0.00 O ATOM 386 CB ILE A 29 -6.951 4.699 3.396 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.648 4.059 2.193 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.316 6.024 3.003 1.00 0.00 C ATOM 389 CD1 ILE A 29 -8.918 4.769 1.783 1.00 0.00 C ATOM 0 H ILE A 29 -7.496 2.443 4.312 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.165 3.506 3.188 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.698 4.891 4.166 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.959 4.047 1.348 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.882 3.021 2.429 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.080 6.688 2.600 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.861 6.484 3.880 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.551 5.850 2.247 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.358 4.261 0.925 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.625 4.758 2.613 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.688 5.800 1.515 1.00 0.00 H new ATOM 401 N GLN A 30 -5.743 4.313 6.322 1.00 0.00 N ATOM 402 CA GLN A 30 -5.159 4.923 7.510 1.00 0.00 C ATOM 403 C GLN A 30 -3.777 4.346 7.795 1.00 0.00 C ATOM 404 O GLN A 30 -2.809 5.086 7.974 1.00 0.00 O ATOM 405 CB GLN A 30 -6.073 4.711 8.719 1.00 0.00 C ATOM 406 CG GLN A 30 -6.373 3.249 9.006 1.00 0.00 C ATOM 407 CD GLN A 30 -5.326 2.601 9.890 1.00 0.00 C ATOM 408 OE1 GLN A 30 -4.336 3.231 10.265 1.00 0.00 O ATOM 409 NE2 GLN A 30 -5.538 1.335 10.229 1.00 0.00 N ATOM 0 H GLN A 30 -6.608 3.800 6.493 1.00 0.00 H new ATOM 0 HA GLN A 30 -5.055 5.992 7.325 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.608 5.157 9.598 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.011 5.240 8.552 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.348 3.170 9.486 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.436 2.703 8.064 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.372 0.851 9.896 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.867 0.847 10.822 1.00 0.00 H new ATOM 418 N HIS A 31 -3.691 3.020 7.837 1.00 0.00 N ATOM 419 CA HIS A 31 -2.426 2.344 8.100 1.00 0.00 C ATOM 420 C HIS A 31 -1.378 2.727 7.059 1.00 0.00 C ATOM 421 O HIS A 31 -0.214 2.950 7.391 1.00 0.00 O ATOM 422 CB HIS A 31 -2.625 0.828 8.106 1.00 0.00 C ATOM 423 CG HIS A 31 -1.379 0.059 7.794 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.577 -0.501 8.765 1.00 0.00 N ATOM 425 CD2 HIS A 31 -0.799 -0.244 6.608 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.444 -1.114 8.191 1.00 0.00 C ATOM 427 NE2 HIS A 31 0.332 -0.973 6.883 1.00 0.00 N ATOM 0 H HIS A 31 -4.482 2.393 7.692 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.071 2.660 9.081 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.995 0.522 9.085 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.394 0.568 7.379 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.159 0.036 5.629 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.235 -1.640 8.704 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.980 -1.345 6.189 1.00 0.00 H new ATOM 435 N GLN A 32 -1.800 2.801 5.801 1.00 0.00 N ATOM 436 CA GLN A 32 -0.897 3.155 4.712 1.00 0.00 C ATOM 437 C GLN A 32 0.012 4.312 5.114 1.00 0.00 C ATOM 438 O GLN A 32 1.109 4.467 4.577 1.00 0.00 O ATOM 439 CB GLN A 32 -1.695 3.528 3.461 1.00 0.00 C ATOM 440 CG GLN A 32 -2.316 2.332 2.758 1.00 0.00 C ATOM 441 CD GLN A 32 -2.451 2.541 1.262 1.00 0.00 C ATOM 442 OE1 GLN A 32 -2.624 3.666 0.794 1.00 0.00 O ATOM 443 NE2 GLN A 32 -2.372 1.454 0.503 1.00 0.00 N ATOM 0 H GLN A 32 -2.761 2.621 5.511 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.275 2.288 4.492 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.485 4.226 3.738 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.039 4.049 2.763 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.705 1.448 2.944 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.300 2.135 3.184 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.228 0.541 0.934 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.455 1.533 -0.511 1.00 0.00 H new ATOM 452 N ARG A 33 -0.452 5.121 6.061 1.00 0.00 N ATOM 453 CA ARG A 33 0.319 6.265 6.533 1.00 0.00 C ATOM 454 C ARG A 33 1.692 5.826 7.034 1.00 0.00 C ATOM 455 O ARG A 33 2.702 6.470 6.751 1.00 0.00 O ATOM 456 CB ARG A 33 -0.435 6.989 7.649 1.00 0.00 C ATOM 457 CG ARG A 33 -1.561 7.878 7.147 1.00 0.00 C ATOM 458 CD ARG A 33 -2.431 8.376 8.291 1.00 0.00 C ATOM 459 NE ARG A 33 -1.731 9.347 9.128 1.00 0.00 N ATOM 460 CZ ARG A 33 -2.349 10.202 9.935 1.00 0.00 C ATOM 461 NH1 ARG A 33 -3.672 10.205 10.015 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.642 11.055 10.666 1.00 0.00 N ATOM 0 H ARG A 33 -1.357 5.005 6.516 1.00 0.00 H new ATOM 0 HA ARG A 33 0.458 6.948 5.695 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.846 6.250 8.337 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.270 7.596 8.217 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.142 8.729 6.610 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.174 7.324 6.437 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.336 8.831 7.887 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.745 7.530 8.902 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.712 9.370 9.091 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.218 9.550 9.456 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.144 10.863 10.636 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.624 11.054 10.608 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.117 11.711 11.286 1.00 0.00 H new ATOM 476 N VAL A 34 1.720 4.726 7.780 1.00 0.00 N ATOM 477 CA VAL A 34 2.968 4.201 8.320 1.00 0.00 C ATOM 478 C VAL A 34 4.013 4.031 7.223 1.00 0.00 C ATOM 479 O VAL A 34 5.214 3.991 7.494 1.00 0.00 O ATOM 480 CB VAL A 34 2.751 2.846 9.020 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.890 3.020 10.262 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.122 1.846 8.062 1.00 0.00 C ATOM 0 H VAL A 34 0.893 4.182 8.024 1.00 0.00 H new ATOM 0 HA VAL A 34 3.326 4.926 9.051 1.00 0.00 H new ATOM 0 HB VAL A 34 3.721 2.457 9.330 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.747 2.053 10.744 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.384 3.701 10.955 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.921 3.431 9.978 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.976 0.895 8.573 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.159 2.226 7.720 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.779 1.700 7.205 1.00 0.00 H new ATOM 492 N HIS A 35 3.549 3.932 5.981 1.00 0.00 N ATOM 493 CA HIS A 35 4.444 3.767 4.841 1.00 0.00 C ATOM 494 C HIS A 35 4.869 5.122 4.284 1.00 0.00 C ATOM 495 O HIS A 35 5.988 5.281 3.794 1.00 0.00 O ATOM 496 CB HIS A 35 3.764 2.944 3.746 1.00 0.00 C ATOM 497 CG HIS A 35 3.565 1.506 4.115 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.604 0.607 4.227 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.437 0.813 4.399 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.125 -0.578 4.563 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.812 -0.479 4.674 1.00 0.00 N ATOM 0 H HIS A 35 2.559 3.963 5.739 1.00 0.00 H new ATOM 0 HA HIS A 35 5.334 3.238 5.183 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.796 3.389 3.516 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.363 2.998 2.837 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.589 0.823 4.074 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.430 1.204 4.408 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.707 -1.474 4.720 1.00 0.00 H new