USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot 155:sc= 0.0307 USER MOD Set 1.2: A 16 CYS SG : rot -125:sc= -0.832 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.153 K(o=-2,f=-4.2) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -1.04 K(o=-2,f=-3.4) USER MOD Single : A 9 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.504) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 36:sc= 0.0837 USER MOD Single : A 21 SER OG : rot 80:sc= 0.343 USER MOD Single : A 23 ASN : amide:sc= -0.936 K(o=-0.94,f=-3.8!) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 28 GLN : amide:sc=-0.00614 X(o=-0.0061,f=-0.0013) USER MOD Single : A 30 GLN : amide:sc= -0.0136 K(o=-0.014,f=-1.4) USER MOD Single : A 31 LYS NZ :NH3+ -140:sc= 0.0339 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -7.222 -8.112 -5.000 1.00 0.00 N ATOM 82 CA LYS A 9 -7.496 -6.685 -4.881 1.00 0.00 C ATOM 83 C LYS A 9 -7.002 -5.931 -6.112 1.00 0.00 C ATOM 84 O LYS A 9 -5.974 -6.264 -6.702 1.00 0.00 O ATOM 85 CB LYS A 9 -6.830 -6.121 -3.623 1.00 0.00 C ATOM 86 CG LYS A 9 -7.158 -6.898 -2.361 1.00 0.00 C ATOM 87 CD LYS A 9 -8.614 -6.725 -1.962 1.00 0.00 C ATOM 88 CE LYS A 9 -8.800 -5.536 -1.032 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.566 -5.904 0.392 1.00 0.00 N ATOM 0 HA LYS A 9 -8.575 -6.552 -4.805 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.749 -6.115 -3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.140 -5.084 -3.492 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.946 -7.956 -2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.515 -6.562 -1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.223 -6.588 -2.855 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.968 -7.631 -1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.113 -4.740 -1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.810 -5.142 -1.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.202 -5.078 0.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.461 -6.215 0.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.871 -6.677 0.441 1.00 0.00 H new ATOM 103 N PRO A 10 -7.749 -4.890 -6.508 1.00 0.00 N ATOM 104 CA PRO A 10 -7.405 -4.066 -7.671 1.00 0.00 C ATOM 105 C PRO A 10 -6.165 -3.211 -7.430 1.00 0.00 C ATOM 106 O PRO A 10 -5.516 -2.762 -8.374 1.00 0.00 O ATOM 107 CB PRO A 10 -8.639 -3.179 -7.855 1.00 0.00 C ATOM 108 CG PRO A 10 -9.259 -3.108 -6.502 1.00 0.00 C ATOM 109 CD PRO A 10 -8.986 -4.436 -5.851 1.00 0.00 C ATOM 0 HA PRO A 10 -7.166 -4.673 -8.544 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.364 -2.188 -8.217 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.328 -3.605 -8.584 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.831 -2.292 -5.919 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.331 -2.921 -6.573 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.855 -4.336 -4.773 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.806 -5.137 -6.009 1.00 0.00 H new ATOM 117 N TYR A 11 -5.843 -2.991 -6.160 1.00 0.00 N ATOM 118 CA TYR A 11 -4.682 -2.187 -5.795 1.00 0.00 C ATOM 119 C TYR A 11 -3.606 -3.050 -5.143 1.00 0.00 C ATOM 120 O TYR A 11 -3.819 -3.627 -4.077 1.00 0.00 O ATOM 121 CB TYR A 11 -5.093 -1.061 -4.846 1.00 0.00 C ATOM 122 CG TYR A 11 -6.237 -0.219 -5.364 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.037 0.712 -6.377 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.517 -0.354 -4.842 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.079 1.483 -6.853 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.565 0.413 -5.313 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.341 1.330 -6.318 1.00 0.00 C ATOM 128 OH TYR A 11 -9.382 2.096 -6.790 1.00 0.00 O ATOM 0 H TYR A 11 -6.369 -3.358 -5.367 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.271 -1.753 -6.706 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.376 -1.492 -3.886 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.232 -0.417 -4.665 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.050 0.834 -6.799 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.696 -1.071 -4.054 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.907 2.202 -7.640 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.554 0.295 -4.896 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.203 1.864 -6.308 1.00 0.00 H new ATOM 138 N SER A 12 -2.449 -3.133 -5.792 1.00 0.00 N ATOM 139 CA SER A 12 -1.339 -3.927 -5.278 1.00 0.00 C ATOM 140 C SER A 12 -0.009 -3.217 -5.512 1.00 0.00 C ATOM 141 O SER A 12 0.263 -2.728 -6.608 1.00 0.00 O ATOM 142 CB SER A 12 -1.319 -5.305 -5.943 1.00 0.00 C ATOM 143 OG SER A 12 -0.236 -6.085 -5.468 1.00 0.00 O ATOM 0 H SER A 12 -2.256 -2.660 -6.675 1.00 0.00 H new ATOM 0 HA SER A 12 -1.480 -4.052 -4.204 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.258 -5.822 -5.744 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.241 -5.189 -7.024 1.00 0.00 H new ATOM 0 HG SER A 12 -0.247 -6.961 -5.907 1.00 0.00 H new ATOM 149 N CYS A 13 0.818 -3.166 -4.473 1.00 0.00 N ATOM 150 CA CYS A 13 2.120 -2.516 -4.562 1.00 0.00 C ATOM 151 C CYS A 13 3.147 -3.443 -5.207 1.00 0.00 C ATOM 152 O CYS A 13 2.931 -4.650 -5.308 1.00 0.00 O ATOM 153 CB CYS A 13 2.600 -2.095 -3.172 1.00 0.00 C ATOM 154 SG CYS A 13 3.664 -0.616 -3.169 1.00 0.00 S ATOM 0 H CYS A 13 0.609 -3.567 -3.559 1.00 0.00 H new ATOM 0 HA CYS A 13 2.013 -1.629 -5.186 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.731 -1.906 -2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.147 -2.924 -2.722 1.00 0.00 H new ATOM 0 HG CYS A 13 3.589 -0.030 -2.011 1.00 0.00 H new ATOM 159 N ALA A 14 4.263 -2.868 -5.642 1.00 0.00 N ATOM 160 CA ALA A 14 5.324 -3.642 -6.275 1.00 0.00 C ATOM 161 C ALA A 14 6.569 -3.689 -5.396 1.00 0.00 C ATOM 162 O ALA A 14 7.260 -4.705 -5.339 1.00 0.00 O ATOM 163 CB ALA A 14 5.661 -3.057 -7.639 1.00 0.00 C ATOM 0 H ALA A 14 4.456 -1.869 -5.568 1.00 0.00 H new ATOM 0 HA ALA A 14 4.966 -4.663 -6.407 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.455 -3.644 -8.101 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.775 -3.081 -8.274 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.995 -2.026 -7.520 1.00 0.00 H new ATOM 169 N GLU A 15 6.847 -2.584 -4.712 1.00 0.00 N ATOM 170 CA GLU A 15 8.010 -2.501 -3.836 1.00 0.00 C ATOM 171 C GLU A 15 7.831 -3.389 -2.608 1.00 0.00 C ATOM 172 O GLU A 15 8.674 -4.236 -2.313 1.00 0.00 O ATOM 173 CB GLU A 15 8.247 -1.053 -3.402 1.00 0.00 C ATOM 174 CG GLU A 15 8.507 -0.105 -4.561 1.00 0.00 C ATOM 175 CD GLU A 15 8.738 1.323 -4.106 1.00 0.00 C ATOM 176 OE1 GLU A 15 9.335 1.513 -3.026 1.00 0.00 O ATOM 177 OE2 GLU A 15 8.320 2.251 -4.830 1.00 0.00 O ATOM 0 H GLU A 15 6.284 -1.735 -4.747 1.00 0.00 H new ATOM 0 HA GLU A 15 8.878 -2.852 -4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.378 -0.703 -2.845 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.097 -1.021 -2.720 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.377 -0.450 -5.119 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.659 -0.132 -5.245 1.00 0.00 H new ATOM 184 N CYS A 16 6.727 -3.188 -1.896 1.00 0.00 N ATOM 185 CA CYS A 16 6.436 -3.968 -0.700 1.00 0.00 C ATOM 186 C CYS A 16 5.523 -5.146 -1.027 1.00 0.00 C ATOM 187 O CYS A 16 5.495 -6.144 -0.306 1.00 0.00 O ATOM 188 CB CYS A 16 5.784 -3.084 0.365 1.00 0.00 C ATOM 189 SG CYS A 16 4.074 -2.592 -0.023 1.00 0.00 S ATOM 0 H CYS A 16 6.019 -2.491 -2.127 1.00 0.00 H new ATOM 0 HA CYS A 16 7.378 -4.357 -0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.791 -3.615 1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.388 -2.186 0.497 1.00 0.00 H new ATOM 0 HG CYS A 16 3.977 -1.296 0.010 1.00 0.00 H new ATOM 194 N LYS A 17 4.778 -5.024 -2.120 1.00 0.00 N ATOM 195 CA LYS A 17 3.864 -6.077 -2.546 1.00 0.00 C ATOM 196 C LYS A 17 2.701 -6.217 -1.569 1.00 0.00 C ATOM 197 O LYS A 17 2.407 -7.312 -1.093 1.00 0.00 O ATOM 198 CB LYS A 17 4.608 -7.409 -2.663 1.00 0.00 C ATOM 199 CG LYS A 17 5.881 -7.325 -3.488 1.00 0.00 C ATOM 200 CD LYS A 17 5.577 -7.227 -4.973 1.00 0.00 C ATOM 201 CE LYS A 17 5.135 -8.567 -5.541 1.00 0.00 C ATOM 202 NZ LYS A 17 6.295 -9.450 -5.845 1.00 0.00 N ATOM 0 H LYS A 17 4.789 -4.205 -2.728 1.00 0.00 H new ATOM 0 HA LYS A 17 3.464 -5.803 -3.522 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.856 -7.766 -1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.944 -8.149 -3.110 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.461 -6.456 -3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.497 -8.204 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.795 -6.485 -5.137 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.463 -6.880 -5.505 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.477 -9.064 -4.828 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.555 -8.403 -6.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.952 -10.353 -6.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.910 -8.987 -6.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.834 -9.628 -4.973 1.00 0.00 H new ATOM 216 N GLU A 18 2.043 -5.099 -1.276 1.00 0.00 N ATOM 217 CA GLU A 18 0.912 -5.099 -0.356 1.00 0.00 C ATOM 218 C GLU A 18 -0.394 -4.836 -1.100 1.00 0.00 C ATOM 219 O GLU A 18 -0.464 -3.967 -1.971 1.00 0.00 O ATOM 220 CB GLU A 18 1.112 -4.043 0.733 1.00 0.00 C ATOM 221 CG GLU A 18 0.297 -4.302 1.989 1.00 0.00 C ATOM 222 CD GLU A 18 -1.197 -4.269 1.733 1.00 0.00 C ATOM 223 OE1 GLU A 18 -1.644 -3.420 0.934 1.00 0.00 O ATOM 224 OE2 GLU A 18 -1.919 -5.094 2.332 1.00 0.00 O ATOM 0 H GLU A 18 2.274 -4.183 -1.662 1.00 0.00 H new ATOM 0 HA GLU A 18 0.854 -6.083 0.108 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.169 -4.002 0.998 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.845 -3.065 0.332 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.570 -5.274 2.400 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.549 -3.555 2.742 1.00 0.00 H new ATOM 231 N THR A 19 -1.430 -5.594 -0.752 1.00 0.00 N ATOM 232 CA THR A 19 -2.733 -5.446 -1.387 1.00 0.00 C ATOM 233 C THR A 19 -3.614 -4.473 -0.613 1.00 0.00 C ATOM 234 O THR A 19 -3.749 -4.577 0.607 1.00 0.00 O ATOM 235 CB THR A 19 -3.460 -6.799 -1.501 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.521 -7.432 -0.218 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.750 -7.713 -2.489 1.00 0.00 C ATOM 0 H THR A 19 -1.391 -6.317 -0.033 1.00 0.00 H new ATOM 0 HA THR A 19 -2.554 -5.053 -2.388 1.00 0.00 H new ATOM 0 HB THR A 19 -4.471 -6.614 -1.863 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.644 -6.752 0.477 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.281 -8.663 -2.553 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.730 -7.241 -3.471 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.729 -7.891 -2.151 1.00 0.00 H new ATOM 245 N PHE A 20 -4.214 -3.527 -1.328 1.00 0.00 N ATOM 246 CA PHE A 20 -5.083 -2.534 -0.707 1.00 0.00 C ATOM 247 C PHE A 20 -6.499 -2.623 -1.270 1.00 0.00 C ATOM 248 O PHE A 20 -6.707 -3.108 -2.382 1.00 0.00 O ATOM 249 CB PHE A 20 -4.523 -1.127 -0.925 1.00 0.00 C ATOM 250 CG PHE A 20 -3.099 -0.972 -0.472 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.053 -1.400 -1.273 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.807 -0.397 0.754 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.742 -1.259 -0.858 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.498 -0.253 1.175 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.464 -0.684 0.367 1.00 0.00 C ATOM 0 H PHE A 20 -4.114 -3.427 -2.338 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.122 -2.740 0.363 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.588 -0.879 -1.984 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.146 -0.410 -0.391 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.264 -1.849 -2.232 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.612 -0.057 1.389 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.065 -1.598 -1.491 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.284 0.196 2.134 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.560 -0.572 0.692 1.00 0.00 H new ATOM 265 N SER A 21 -7.468 -2.151 -0.492 1.00 0.00 N ATOM 266 CA SER A 21 -8.865 -2.181 -0.910 1.00 0.00 C ATOM 267 C SER A 21 -9.254 -0.875 -1.597 1.00 0.00 C ATOM 268 O SER A 21 -9.929 -0.881 -2.627 1.00 0.00 O ATOM 269 CB SER A 21 -9.775 -2.426 0.296 1.00 0.00 C ATOM 270 OG SER A 21 -9.804 -1.297 1.151 1.00 0.00 O ATOM 0 H SER A 21 -7.312 -1.744 0.430 1.00 0.00 H new ATOM 0 HA SER A 21 -8.989 -2.997 -1.622 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.785 -2.653 -0.047 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.423 -3.296 0.850 1.00 0.00 H new ATOM 0 HG SER A 21 -10.409 -0.621 0.780 1.00 0.00 H new ATOM 276 N ASP A 22 -8.824 0.241 -1.020 1.00 0.00 N ATOM 277 CA ASP A 22 -9.126 1.555 -1.577 1.00 0.00 C ATOM 278 C ASP A 22 -7.874 2.194 -2.171 1.00 0.00 C ATOM 279 O ASP A 22 -6.768 1.999 -1.669 1.00 0.00 O ATOM 280 CB ASP A 22 -9.716 2.465 -0.499 1.00 0.00 C ATOM 281 CG ASP A 22 -11.129 2.072 -0.118 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.442 0.863 -0.165 1.00 0.00 O ATOM 283 OD2 ASP A 22 -11.923 2.971 0.228 1.00 0.00 O ATOM 0 H ASP A 22 -8.265 0.263 -0.167 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.859 1.426 -2.374 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.082 2.432 0.387 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.712 3.495 -0.856 1.00 0.00 H new ATOM 288 N ASN A 23 -8.058 2.956 -3.244 1.00 0.00 N ATOM 289 CA ASN A 23 -6.943 3.623 -3.907 1.00 0.00 C ATOM 290 C ASN A 23 -6.271 4.622 -2.971 1.00 0.00 C ATOM 291 O ASN A 23 -5.052 4.608 -2.804 1.00 0.00 O ATOM 292 CB ASN A 23 -7.429 4.337 -5.170 1.00 0.00 C ATOM 293 CG ASN A 23 -6.491 5.448 -5.603 1.00 0.00 C ATOM 294 OD1 ASN A 23 -5.283 5.380 -5.373 1.00 0.00 O ATOM 295 ND2 ASN A 23 -7.044 6.478 -6.232 1.00 0.00 N ATOM 0 H ASN A 23 -8.968 3.127 -3.673 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.211 2.865 -4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.528 3.613 -5.979 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.421 4.752 -4.991 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.463 7.255 -6.546 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.050 6.492 -6.401 1.00 0.00 H new ATOM 302 N ASN A 24 -7.075 5.487 -2.362 1.00 0.00 N ATOM 303 CA ASN A 24 -6.558 6.494 -1.442 1.00 0.00 C ATOM 304 C ASN A 24 -5.509 5.892 -0.511 1.00 0.00 C ATOM 305 O ASN A 24 -4.516 6.538 -0.179 1.00 0.00 O ATOM 306 CB ASN A 24 -7.699 7.098 -0.620 1.00 0.00 C ATOM 307 CG ASN A 24 -8.364 8.264 -1.325 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.316 8.372 -2.551 1.00 0.00 O ATOM 309 ND2 ASN A 24 -8.988 9.145 -0.552 1.00 0.00 N ATOM 0 H ASN A 24 -8.087 5.511 -2.489 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.087 7.281 -2.031 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.443 6.328 -0.416 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.313 7.432 0.343 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.453 9.951 -0.970 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.003 9.016 0.460 1.00 0.00 H new ATOM 316 N ARG A 25 -5.738 4.651 -0.094 1.00 0.00 N ATOM 317 CA ARG A 25 -4.814 3.962 0.799 1.00 0.00 C ATOM 318 C ARG A 25 -3.506 3.639 0.083 1.00 0.00 C ATOM 319 O ARG A 25 -2.429 3.694 0.679 1.00 0.00 O ATOM 320 CB ARG A 25 -5.449 2.676 1.330 1.00 0.00 C ATOM 321 CG ARG A 25 -6.685 2.913 2.182 1.00 0.00 C ATOM 322 CD ARG A 25 -6.964 1.733 3.100 1.00 0.00 C ATOM 323 NE ARG A 25 -8.367 1.672 3.502 1.00 0.00 N ATOM 324 CZ ARG A 25 -8.789 1.068 4.607 1.00 0.00 C ATOM 325 NH1 ARG A 25 -7.921 0.477 5.416 1.00 0.00 N ATOM 326 NH2 ARG A 25 -10.082 1.055 4.904 1.00 0.00 N ATOM 0 H ARG A 25 -6.555 4.102 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.595 4.624 1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.716 2.038 0.487 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.710 2.133 1.920 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.549 3.815 2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.546 3.084 1.536 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.692 0.807 2.593 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.336 1.808 3.987 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.060 2.118 2.901 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.926 0.485 5.191 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.248 0.014 6.264 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.752 1.509 4.284 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.406 0.591 5.753 1.00 0.00 H new ATOM 340 N LEU A 26 -3.607 3.300 -1.198 1.00 0.00 N ATOM 341 CA LEU A 26 -2.432 2.967 -1.996 1.00 0.00 C ATOM 342 C LEU A 26 -1.676 4.228 -2.405 1.00 0.00 C ATOM 343 O LEU A 26 -0.487 4.372 -2.119 1.00 0.00 O ATOM 344 CB LEU A 26 -2.843 2.179 -3.241 1.00 0.00 C ATOM 345 CG LEU A 26 -1.707 1.757 -4.173 1.00 0.00 C ATOM 346 CD1 LEU A 26 -1.075 0.460 -3.691 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.216 1.606 -5.599 1.00 0.00 C ATOM 0 H LEU A 26 -4.490 3.249 -1.706 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.771 2.351 -1.385 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.375 1.283 -2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.549 2.782 -3.812 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.944 2.536 -4.161 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.268 0.175 -4.367 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.675 0.601 -2.687 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.829 -0.327 -3.673 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.394 1.305 -6.249 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.998 0.847 -5.628 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.621 2.557 -5.943 1.00 0.00 H new ATOM 359 N VAL A 27 -2.374 5.140 -3.074 1.00 0.00 N ATOM 360 CA VAL A 27 -1.770 6.390 -3.519 1.00 0.00 C ATOM 361 C VAL A 27 -1.072 7.103 -2.367 1.00 0.00 C ATOM 362 O VAL A 27 -0.090 7.816 -2.571 1.00 0.00 O ATOM 363 CB VAL A 27 -2.822 7.334 -4.132 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.844 7.746 -3.084 1.00 0.00 C ATOM 365 CG2 VAL A 27 -2.150 8.554 -4.742 1.00 0.00 C ATOM 0 H VAL A 27 -3.359 5.036 -3.320 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.035 6.133 -4.282 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.346 6.801 -4.926 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.579 8.413 -3.535 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.347 6.859 -2.698 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.340 8.262 -2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.907 9.210 -5.171 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.600 9.091 -3.969 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.460 8.237 -5.524 1.00 0.00 H new ATOM 375 N GLN A 28 -1.586 6.906 -1.157 1.00 0.00 N ATOM 376 CA GLN A 28 -1.011 7.532 0.028 1.00 0.00 C ATOM 377 C GLN A 28 0.117 6.680 0.600 1.00 0.00 C ATOM 378 O GLN A 28 1.130 7.203 1.064 1.00 0.00 O ATOM 379 CB GLN A 28 -2.090 7.751 1.089 1.00 0.00 C ATOM 380 CG GLN A 28 -2.928 8.998 0.857 1.00 0.00 C ATOM 381 CD GLN A 28 -2.222 10.265 1.299 1.00 0.00 C ATOM 382 OE1 GLN A 28 -2.264 10.636 2.472 1.00 0.00 O ATOM 383 NE2 GLN A 28 -1.568 10.937 0.359 1.00 0.00 N ATOM 0 H GLN A 28 -2.399 6.318 -0.972 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.599 8.498 -0.265 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.747 6.881 1.112 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.616 7.819 2.068 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.174 9.074 -0.202 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.870 8.904 1.397 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.559 10.593 -0.601 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.074 11.797 0.597 1.00 0.00 H new ATOM 392 N HIS A 29 -0.066 5.363 0.565 1.00 0.00 N ATOM 393 CA HIS A 29 0.936 4.438 1.081 1.00 0.00 C ATOM 394 C HIS A 29 2.224 4.523 0.266 1.00 0.00 C ATOM 395 O HIS A 29 3.321 4.544 0.824 1.00 0.00 O ATOM 396 CB HIS A 29 0.399 3.007 1.059 1.00 0.00 C ATOM 397 CG HIS A 29 1.470 1.966 0.943 1.00 0.00 C ATOM 398 ND1 HIS A 29 1.988 1.294 2.030 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.121 1.483 -0.141 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.911 0.443 1.621 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.011 0.538 0.307 1.00 0.00 N ATOM 0 H HIS A 29 -0.899 4.913 0.185 1.00 0.00 H new ATOM 0 HA HIS A 29 1.158 4.719 2.110 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.173 2.828 1.970 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.292 2.900 0.223 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.703 1.433 2.999 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.969 1.785 -1.167 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.486 -0.218 2.253 1.00 0.00 H new ATOM 409 N GLN A 30 2.081 4.571 -1.054 1.00 0.00 N ATOM 410 CA GLN A 30 3.233 4.652 -1.944 1.00 0.00 C ATOM 411 C GLN A 30 4.155 5.798 -1.539 1.00 0.00 C ATOM 412 O GLN A 30 5.363 5.748 -1.767 1.00 0.00 O ATOM 413 CB GLN A 30 2.774 4.839 -3.391 1.00 0.00 C ATOM 414 CG GLN A 30 2.103 3.609 -3.980 1.00 0.00 C ATOM 415 CD GLN A 30 1.886 3.721 -5.476 1.00 0.00 C ATOM 416 OE1 GLN A 30 2.397 4.637 -6.122 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.126 2.788 -6.036 1.00 0.00 N ATOM 0 H GLN A 30 1.179 4.555 -1.531 1.00 0.00 H new ATOM 0 HA GLN A 30 3.788 3.717 -1.864 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.080 5.679 -3.438 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.635 5.102 -4.005 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.714 2.731 -3.770 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.143 3.453 -3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.723 2.047 -5.463 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.945 2.812 -7.040 1.00 0.00 H new ATOM 426 N LYS A 31 3.576 6.832 -0.937 1.00 0.00 N ATOM 427 CA LYS A 31 4.344 7.991 -0.498 1.00 0.00 C ATOM 428 C LYS A 31 5.484 7.571 0.424 1.00 0.00 C ATOM 429 O LYS A 31 6.572 8.144 0.381 1.00 0.00 O ATOM 430 CB LYS A 31 3.433 8.989 0.221 1.00 0.00 C ATOM 431 CG LYS A 31 2.196 9.367 -0.575 1.00 0.00 C ATOM 432 CD LYS A 31 2.450 10.577 -1.459 1.00 0.00 C ATOM 433 CE LYS A 31 1.541 10.577 -2.679 1.00 0.00 C ATOM 434 NZ LYS A 31 2.084 9.728 -3.775 1.00 0.00 N ATOM 0 H LYS A 31 2.577 6.891 -0.742 1.00 0.00 H new ATOM 0 HA LYS A 31 4.771 8.468 -1.380 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.124 8.563 1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.002 9.892 0.443 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.887 8.523 -1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.374 9.580 0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.289 11.489 -0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.492 10.582 -1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.553 10.216 -2.395 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.416 11.598 -3.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.928 10.199 -4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.104 9.584 -3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.600 8.807 -3.773 1.00 0.00 H new ATOM 448 N MET A 32 5.227 6.567 1.255 1.00 0.00 N ATOM 449 CA MET A 32 6.234 6.069 2.186 1.00 0.00 C ATOM 450 C MET A 32 7.423 5.478 1.435 1.00 0.00 C ATOM 451 O MET A 32 8.523 5.373 1.979 1.00 0.00 O ATOM 452 CB MET A 32 5.626 5.015 3.112 1.00 0.00 C ATOM 453 CG MET A 32 5.037 5.594 4.389 1.00 0.00 C ATOM 454 SD MET A 32 3.877 4.470 5.191 1.00 0.00 S ATOM 455 CE MET A 32 2.743 5.635 5.942 1.00 0.00 C ATOM 0 H MET A 32 4.331 6.082 1.303 1.00 0.00 H new ATOM 0 HA MET A 32 6.586 6.909 2.785 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.846 4.477 2.573 1.00 0.00 H new ATOM 0 HB3 MET A 32 6.394 4.287 3.373 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.844 5.832 5.082 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.529 6.530 4.158 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.964 5.091 6.477 1.00 0.00 H new ATOM 0 HE2 MET A 32 3.286 6.273 6.640 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.288 6.251 5.167 1.00 0.00 H new ATOM 465 N HIS A 33 7.195 5.094 0.183 1.00 0.00 N ATOM 466 CA HIS A 33 8.249 4.514 -0.643 1.00 0.00 C ATOM 467 C HIS A 33 9.090 5.606 -1.296 1.00 0.00 C ATOM 468 O HIS A 33 9.751 5.374 -2.309 1.00 0.00 O ATOM 469 CB HIS A 33 7.644 3.609 -1.716 1.00 0.00 C ATOM 470 CG HIS A 33 7.179 2.285 -1.191 1.00 0.00 C ATOM 471 ND1 HIS A 33 8.028 1.364 -0.615 1.00 0.00 N ATOM 472 CD2 HIS A 33 5.945 1.731 -1.156 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.337 0.299 -0.250 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.070 0.497 -0.566 1.00 0.00 N ATOM 0 H HIS A 33 6.291 5.174 -0.282 1.00 0.00 H new ATOM 0 HA HIS A 33 8.896 3.919 0.001 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.802 4.122 -2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.385 3.441 -2.498 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.033 1.486 -0.490 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.032 2.176 -1.523 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.739 -0.583 0.226 1.00 0.00 H new