USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 189 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 178:sc= 0.144 USER MOD Set 1.2: A 16 CYS SG : rot -47:sc= -0.852 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -0.683 K(o=-7.8,f=-9) USER MOD Set 1.4: A 30 MET CE :methyl 167:sc= -2.31! (180deg=-3.06!) USER MOD Set 1.5: A 32 THR OG1 : rot -69:sc= 0.751 USER MOD Set 1.6: A 33 HIS : no HD1:sc= -4.83! C(o=-7.8!,f=-11!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= 0.581 (180deg=-0.151) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.749 9.676 -5.703 1.00 0.00 N ATOM 105 CA PRO A 10 0.628 9.591 -7.162 1.00 0.00 C ATOM 106 C PRO A 10 0.414 8.160 -7.643 1.00 0.00 C ATOM 107 O PRO A 10 -0.236 7.929 -8.663 1.00 0.00 O ATOM 108 CB PRO A 10 1.972 10.127 -7.661 1.00 0.00 C ATOM 109 CG PRO A 10 2.921 9.875 -6.540 1.00 0.00 C ATOM 110 CD PRO A 10 2.116 10.017 -5.277 1.00 0.00 C ATOM 0 HA PRO A 10 -0.233 10.148 -7.533 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.289 9.616 -8.570 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.911 11.189 -7.897 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.358 8.879 -6.615 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.746 10.587 -6.559 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.473 9.346 -4.496 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.171 11.029 -4.877 1.00 0.00 H new ATOM 118 N TYR A 11 0.963 7.203 -6.903 1.00 0.00 N ATOM 119 CA TYR A 11 0.833 5.795 -7.257 1.00 0.00 C ATOM 120 C TYR A 11 -0.091 5.072 -6.281 1.00 0.00 C ATOM 121 O TYR A 11 0.320 4.688 -5.187 1.00 0.00 O ATOM 122 CB TYR A 11 2.207 5.122 -7.269 1.00 0.00 C ATOM 123 CG TYR A 11 3.292 5.971 -7.891 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.414 6.075 -9.272 1.00 0.00 C ATOM 125 CD2 TYR A 11 4.195 6.669 -7.100 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.404 6.850 -9.845 1.00 0.00 C ATOM 127 CE2 TYR A 11 5.187 7.447 -7.664 1.00 0.00 C ATOM 128 CZ TYR A 11 5.288 7.534 -9.037 1.00 0.00 C ATOM 129 OH TYR A 11 6.276 8.307 -9.603 1.00 0.00 O ATOM 0 H TYR A 11 1.502 7.377 -6.055 1.00 0.00 H new ATOM 0 HA TYR A 11 0.398 5.735 -8.254 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.491 4.877 -6.246 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.136 4.181 -7.814 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.723 5.541 -9.908 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.120 6.602 -6.025 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.485 6.920 -10.920 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.880 7.984 -7.034 1.00 0.00 H new ATOM 0 HH TYR A 11 6.812 8.722 -8.895 1.00 0.00 H new ATOM 139 N GLY A 12 -1.344 4.889 -6.688 1.00 0.00 N ATOM 140 CA GLY A 12 -2.308 4.212 -5.841 1.00 0.00 C ATOM 141 C GLY A 12 -2.948 3.022 -6.527 1.00 0.00 C ATOM 142 O GLY A 12 -3.602 3.169 -7.560 1.00 0.00 O ATOM 0 H GLY A 12 -1.708 5.198 -7.589 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.814 3.879 -4.928 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.084 4.917 -5.544 1.00 0.00 H new ATOM 146 N CYS A 13 -2.761 1.838 -5.953 1.00 0.00 N ATOM 147 CA CYS A 13 -3.323 0.617 -6.516 1.00 0.00 C ATOM 148 C CYS A 13 -4.844 0.612 -6.394 1.00 0.00 C ATOM 149 O CYS A 13 -5.401 1.121 -5.421 1.00 0.00 O ATOM 150 CB CYS A 13 -2.740 -0.610 -5.812 1.00 0.00 C ATOM 151 SG CYS A 13 -3.285 -2.200 -6.515 1.00 0.00 S ATOM 0 H CYS A 13 -2.224 1.699 -5.097 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.060 0.580 -7.573 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.652 -0.559 -5.857 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.017 -0.577 -4.758 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.707 -3.176 -5.880 1.00 0.00 H new ATOM 156 N SER A 14 -5.510 0.032 -7.388 1.00 0.00 N ATOM 157 CA SER A 14 -6.967 -0.036 -7.394 1.00 0.00 C ATOM 158 C SER A 14 -7.445 -1.455 -7.098 1.00 0.00 C ATOM 159 O SER A 14 -8.457 -1.652 -6.426 1.00 0.00 O ATOM 160 CB SER A 14 -7.515 0.427 -8.745 1.00 0.00 C ATOM 161 OG SER A 14 -6.915 -0.289 -9.811 1.00 0.00 O ATOM 0 H SER A 14 -5.064 -0.397 -8.199 1.00 0.00 H new ATOM 0 HA SER A 14 -7.340 0.626 -6.613 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.595 0.286 -8.770 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.330 1.494 -8.870 1.00 0.00 H new ATOM 0 HG SER A 14 -7.283 0.024 -10.664 1.00 0.00 H new ATOM 167 N GLU A 15 -6.709 -2.438 -7.605 1.00 0.00 N ATOM 168 CA GLU A 15 -7.058 -3.839 -7.395 1.00 0.00 C ATOM 169 C GLU A 15 -7.499 -4.080 -5.955 1.00 0.00 C ATOM 170 O GLU A 15 -8.541 -4.686 -5.706 1.00 0.00 O ATOM 171 CB GLU A 15 -5.869 -4.740 -7.734 1.00 0.00 C ATOM 172 CG GLU A 15 -5.494 -4.726 -9.207 1.00 0.00 C ATOM 173 CD GLU A 15 -6.467 -5.512 -10.064 1.00 0.00 C ATOM 174 OE1 GLU A 15 -6.714 -6.695 -9.747 1.00 0.00 O ATOM 175 OE2 GLU A 15 -6.981 -4.946 -11.051 1.00 0.00 O ATOM 0 H GLU A 15 -5.868 -2.291 -8.164 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.889 -4.083 -8.056 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.007 -4.426 -7.145 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.103 -5.762 -7.437 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.457 -3.695 -9.559 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.493 -5.140 -9.327 1.00 0.00 H new ATOM 182 N CYS A 16 -6.697 -3.602 -5.009 1.00 0.00 N ATOM 183 CA CYS A 16 -7.002 -3.765 -3.593 1.00 0.00 C ATOM 184 C CYS A 16 -7.358 -2.425 -2.954 1.00 0.00 C ATOM 185 O CYS A 16 -8.299 -2.330 -2.169 1.00 0.00 O ATOM 186 CB CYS A 16 -5.813 -4.391 -2.862 1.00 0.00 C ATOM 187 SG CYS A 16 -4.260 -3.452 -3.029 1.00 0.00 S ATOM 0 H CYS A 16 -5.830 -3.098 -5.198 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.863 -4.428 -3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.058 -4.483 -1.804 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.657 -5.401 -3.242 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.080 -3.129 -4.275 1.00 0.00 H new ATOM 192 N GLY A 17 -6.596 -1.391 -3.299 1.00 0.00 N ATOM 193 CA GLY A 17 -6.845 -0.071 -2.751 1.00 0.00 C ATOM 194 C GLY A 17 -5.769 0.366 -1.778 1.00 0.00 C ATOM 195 O GLY A 17 -6.047 0.620 -0.606 1.00 0.00 O ATOM 0 H GLY A 17 -5.811 -1.444 -3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.909 0.651 -3.565 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.811 -0.067 -2.245 1.00 0.00 H new ATOM 199 N LYS A 18 -4.535 0.452 -2.262 1.00 0.00 N ATOM 200 CA LYS A 18 -3.411 0.861 -1.427 1.00 0.00 C ATOM 201 C LYS A 18 -2.574 1.927 -2.126 1.00 0.00 C ATOM 202 O LYS A 18 -2.354 1.864 -3.335 1.00 0.00 O ATOM 203 CB LYS A 18 -2.536 -0.348 -1.087 1.00 0.00 C ATOM 204 CG LYS A 18 -3.235 -1.380 -0.219 1.00 0.00 C ATOM 205 CD LYS A 18 -2.236 -2.276 0.495 1.00 0.00 C ATOM 206 CE LYS A 18 -2.859 -3.610 0.877 1.00 0.00 C ATOM 207 NZ LYS A 18 -3.658 -3.511 2.129 1.00 0.00 N ATOM 0 H LYS A 18 -4.287 0.244 -3.229 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.810 1.284 -0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.212 -0.824 -2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.638 -0.003 -0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.862 -0.875 0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.895 -1.989 -0.836 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.373 -2.447 -0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.870 -1.774 1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.498 -3.958 0.065 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.073 -4.354 1.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.066 -4.441 2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.043 -3.203 2.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.424 -2.820 1.998 1.00 0.00 H new ATOM 221 N ALA A 19 -2.109 2.906 -1.356 1.00 0.00 N ATOM 222 CA ALA A 19 -1.293 3.984 -1.901 1.00 0.00 C ATOM 223 C ALA A 19 0.193 3.691 -1.724 1.00 0.00 C ATOM 224 O ALA A 19 0.591 2.985 -0.797 1.00 0.00 O ATOM 225 CB ALA A 19 -1.654 5.305 -1.238 1.00 0.00 C ATOM 0 H ALA A 19 -2.284 2.974 -0.353 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.498 4.057 -2.969 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.037 6.102 -1.654 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.705 5.528 -1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.478 5.233 -0.165 1.00 0.00 H new ATOM 231 N PHE A 20 1.010 4.236 -2.620 1.00 0.00 N ATOM 232 CA PHE A 20 2.452 4.031 -2.564 1.00 0.00 C ATOM 233 C PHE A 20 3.196 5.354 -2.721 1.00 0.00 C ATOM 234 O PHE A 20 2.900 6.142 -3.619 1.00 0.00 O ATOM 235 CB PHE A 20 2.893 3.053 -3.655 1.00 0.00 C ATOM 236 CG PHE A 20 2.195 1.725 -3.587 1.00 0.00 C ATOM 237 CD1 PHE A 20 0.850 1.617 -3.903 1.00 0.00 C ATOM 238 CD2 PHE A 20 2.883 0.584 -3.206 1.00 0.00 C ATOM 239 CE1 PHE A 20 0.205 0.396 -3.841 1.00 0.00 C ATOM 240 CE2 PHE A 20 2.243 -0.639 -3.144 1.00 0.00 C ATOM 241 CZ PHE A 20 0.902 -0.733 -3.460 1.00 0.00 C ATOM 0 H PHE A 20 0.697 4.823 -3.393 1.00 0.00 H new ATOM 0 HA PHE A 20 2.696 3.610 -1.588 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.708 3.502 -4.631 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.968 2.894 -3.576 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.299 2.497 -4.201 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.931 0.651 -2.955 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.843 0.325 -4.090 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.791 -1.521 -2.848 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.400 -1.688 -3.409 1.00 0.00 H new ATOM 251 N ARG A 21 4.163 5.591 -1.840 1.00 0.00 N ATOM 252 CA ARG A 21 4.948 6.819 -1.879 1.00 0.00 C ATOM 253 C ARG A 21 6.155 6.664 -2.800 1.00 0.00 C ATOM 254 O ARG A 21 7.070 7.486 -2.784 1.00 0.00 O ATOM 255 CB ARG A 21 5.413 7.197 -0.472 1.00 0.00 C ATOM 256 CG ARG A 21 6.370 6.190 0.145 1.00 0.00 C ATOM 257 CD ARG A 21 7.259 6.836 1.196 1.00 0.00 C ATOM 258 NE ARG A 21 6.649 6.806 2.522 1.00 0.00 N ATOM 259 CZ ARG A 21 6.575 5.713 3.273 1.00 0.00 C ATOM 260 NH1 ARG A 21 7.071 4.566 2.829 1.00 0.00 N ATOM 261 NH2 ARG A 21 6.005 5.765 4.470 1.00 0.00 N ATOM 0 H ARG A 21 4.421 4.949 -1.091 1.00 0.00 H new ATOM 0 HA ARG A 21 4.313 7.614 -2.271 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.899 8.172 -0.509 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.541 7.300 0.174 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.802 5.377 0.597 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.990 5.750 -0.636 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.218 6.319 1.227 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.462 7.869 0.914 1.00 0.00 H new ATOM 0 HE ARG A 21 6.258 7.672 2.892 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.510 4.522 1.909 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.013 3.728 3.407 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.623 6.645 4.815 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.949 4.925 5.045 1.00 0.00 H new ATOM 275 N SER A 22 6.148 5.603 -3.602 1.00 0.00 N ATOM 276 CA SER A 22 7.244 5.338 -4.527 1.00 0.00 C ATOM 277 C SER A 22 6.802 4.384 -5.633 1.00 0.00 C ATOM 278 O SER A 22 6.072 3.424 -5.387 1.00 0.00 O ATOM 279 CB SER A 22 8.440 4.748 -3.778 1.00 0.00 C ATOM 280 OG SER A 22 9.504 4.453 -4.667 1.00 0.00 O ATOM 0 H SER A 22 5.396 4.914 -3.630 1.00 0.00 H new ATOM 0 HA SER A 22 7.540 6.283 -4.982 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.781 5.452 -3.019 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.135 3.840 -3.257 1.00 0.00 H new ATOM 0 HG SER A 22 10.257 4.079 -4.163 1.00 0.00 H new ATOM 286 N LYS A 23 7.249 4.657 -6.854 1.00 0.00 N ATOM 287 CA LYS A 23 6.902 3.825 -8.000 1.00 0.00 C ATOM 288 C LYS A 23 7.225 2.359 -7.726 1.00 0.00 C ATOM 289 O LYS A 23 6.329 1.552 -7.480 1.00 0.00 O ATOM 290 CB LYS A 23 7.653 4.299 -9.246 1.00 0.00 C ATOM 291 CG LYS A 23 7.399 3.440 -10.473 1.00 0.00 C ATOM 292 CD LYS A 23 5.978 3.606 -10.986 1.00 0.00 C ATOM 293 CE LYS A 23 5.834 4.861 -11.833 1.00 0.00 C ATOM 294 NZ LYS A 23 4.435 5.057 -12.302 1.00 0.00 N ATOM 0 H LYS A 23 7.853 5.449 -7.076 1.00 0.00 H new ATOM 0 HA LYS A 23 5.830 3.917 -8.172 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.363 5.326 -9.466 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.722 4.308 -9.034 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.104 3.709 -11.259 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.579 2.393 -10.229 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.699 2.733 -11.577 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.289 3.654 -10.143 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.147 5.729 -11.252 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.500 4.796 -12.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.423 5.747 -13.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.051 4.151 -12.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.852 5.411 -11.517 1.00 0.00 H new ATOM 308 N SER A 24 8.510 2.023 -7.769 1.00 0.00 N ATOM 309 CA SER A 24 8.951 0.654 -7.527 1.00 0.00 C ATOM 310 C SER A 24 8.115 0.000 -6.431 1.00 0.00 C ATOM 311 O SER A 24 7.613 -1.112 -6.597 1.00 0.00 O ATOM 312 CB SER A 24 10.430 0.633 -7.137 1.00 0.00 C ATOM 313 OG SER A 24 11.259 0.809 -8.273 1.00 0.00 O ATOM 0 H SER A 24 9.264 2.680 -7.969 1.00 0.00 H new ATOM 0 HA SER A 24 8.818 0.087 -8.449 1.00 0.00 H new ATOM 0 HB2 SER A 24 10.629 1.422 -6.412 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.668 -0.314 -6.652 1.00 0.00 H new ATOM 0 HG SER A 24 12.199 0.794 -7.997 1.00 0.00 H new ATOM 319 N TYR A 25 7.970 0.699 -5.310 1.00 0.00 N ATOM 320 CA TYR A 25 7.198 0.186 -4.185 1.00 0.00 C ATOM 321 C TYR A 25 5.888 -0.435 -4.660 1.00 0.00 C ATOM 322 O TYR A 25 5.494 -1.509 -4.204 1.00 0.00 O ATOM 323 CB TYR A 25 6.910 1.307 -3.184 1.00 0.00 C ATOM 324 CG TYR A 25 6.423 0.810 -1.842 1.00 0.00 C ATOM 325 CD1 TYR A 25 7.031 -0.273 -1.218 1.00 0.00 C ATOM 326 CD2 TYR A 25 5.357 1.424 -1.196 1.00 0.00 C ATOM 327 CE1 TYR A 25 6.589 -0.731 0.008 1.00 0.00 C ATOM 328 CE2 TYR A 25 4.910 0.974 0.031 1.00 0.00 C ATOM 329 CZ TYR A 25 5.528 -0.104 0.629 1.00 0.00 C ATOM 330 OH TYR A 25 5.086 -0.556 1.851 1.00 0.00 O ATOM 0 H TYR A 25 8.377 1.622 -5.157 1.00 0.00 H new ATOM 0 HA TYR A 25 7.789 -0.588 -3.695 1.00 0.00 H new ATOM 0 HB2 TYR A 25 7.817 1.894 -3.037 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.162 1.977 -3.607 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.863 -0.765 -1.700 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.869 2.268 -1.661 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.071 -1.575 0.478 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.081 1.464 0.520 1.00 0.00 H new ATOM 0 HH TYR A 25 4.333 -0.005 2.151 1.00 0.00 H new ATOM 340 N LEU A 26 5.217 0.248 -5.581 1.00 0.00 N ATOM 341 CA LEU A 26 3.951 -0.235 -6.122 1.00 0.00 C ATOM 342 C LEU A 26 4.150 -1.533 -6.897 1.00 0.00 C ATOM 343 O LEU A 26 3.570 -2.565 -6.560 1.00 0.00 O ATOM 344 CB LEU A 26 3.324 0.824 -7.030 1.00 0.00 C ATOM 345 CG LEU A 26 2.121 0.372 -7.857 1.00 0.00 C ATOM 346 CD1 LEU A 26 0.913 0.141 -6.962 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.799 1.396 -8.935 1.00 0.00 C ATOM 0 H LEU A 26 5.529 1.138 -5.969 1.00 0.00 H new ATOM 0 HA LEU A 26 3.279 -0.432 -5.287 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.018 1.668 -6.412 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.092 1.190 -7.712 1.00 0.00 H new ATOM 0 HG LEU A 26 2.373 -0.571 -8.343 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.067 -0.180 -7.569 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.146 -0.630 -6.228 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.659 1.068 -6.447 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.940 1.057 -9.514 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.568 2.354 -8.469 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.658 1.512 -9.595 1.00 0.00 H new ATOM 359 N ILE A 27 4.976 -1.474 -7.937 1.00 0.00 N ATOM 360 CA ILE A 27 5.254 -2.646 -8.758 1.00 0.00 C ATOM 361 C ILE A 27 5.506 -3.876 -7.893 1.00 0.00 C ATOM 362 O ILE A 27 4.886 -4.922 -8.089 1.00 0.00 O ATOM 363 CB ILE A 27 6.472 -2.416 -9.672 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.175 -1.312 -10.688 1.00 0.00 C ATOM 365 CG2 ILE A 27 6.853 -3.707 -10.381 1.00 0.00 C ATOM 366 CD1 ILE A 27 6.524 0.075 -10.193 1.00 0.00 C ATOM 0 H ILE A 27 5.464 -0.628 -8.230 1.00 0.00 H new ATOM 0 HA ILE A 27 4.372 -2.815 -9.377 1.00 0.00 H new ATOM 0 HB ILE A 27 7.314 -2.099 -9.057 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.731 -1.513 -11.604 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.116 -1.341 -10.945 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.715 -3.529 -11.023 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.102 -4.468 -9.642 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.014 -4.051 -10.987 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.287 0.807 -10.965 1.00 0.00 H new ATOM 0 HD12 ILE A 27 5.948 0.296 -9.294 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.588 0.122 -9.963 1.00 0.00 H new ATOM 378 N ILE A 28 6.417 -3.743 -6.936 1.00 0.00 N ATOM 379 CA ILE A 28 6.748 -4.843 -6.039 1.00 0.00 C ATOM 380 C ILE A 28 5.488 -5.486 -5.469 1.00 0.00 C ATOM 381 O ILE A 28 5.468 -6.681 -5.173 1.00 0.00 O ATOM 382 CB ILE A 28 7.641 -4.372 -4.876 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.911 -3.710 -5.415 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.991 -5.542 -3.969 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.479 -2.652 -4.494 1.00 0.00 C ATOM 0 H ILE A 28 6.939 -2.884 -6.762 1.00 0.00 H new ATOM 0 HA ILE A 28 7.293 -5.579 -6.630 1.00 0.00 H new ATOM 0 HB ILE A 28 7.091 -3.636 -4.290 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.667 -4.477 -5.584 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.693 -3.259 -6.383 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.622 -5.193 -3.152 1.00 0.00 H new ATOM 0 HG22 ILE A 28 7.076 -5.973 -3.562 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.525 -6.300 -4.542 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.378 -2.226 -4.940 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.740 -1.865 -4.344 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.729 -3.102 -3.533 1.00 0.00 H new ATOM 397 N HIS A 29 4.437 -4.686 -5.320 1.00 0.00 N ATOM 398 CA HIS A 29 3.171 -5.178 -4.788 1.00 0.00 C ATOM 399 C HIS A 29 2.259 -5.656 -5.913 1.00 0.00 C ATOM 400 O HIS A 29 1.571 -6.668 -5.780 1.00 0.00 O ATOM 401 CB HIS A 29 2.474 -4.083 -3.980 1.00 0.00 C ATOM 402 CG HIS A 29 0.984 -4.233 -3.930 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.336 -4.992 -2.980 1.00 0.00 N ATOM 404 CD2 HIS A 29 0.016 -3.713 -4.720 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.968 -4.935 -3.188 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.188 -4.164 -4.238 1.00 0.00 N ATOM 0 H HIS A 29 4.437 -3.695 -5.560 1.00 0.00 H new ATOM 0 HA HIS A 29 3.383 -6.023 -4.133 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.866 -4.088 -2.963 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.719 -3.112 -4.411 1.00 0.00 H new ATOM 0 HD1 HIS A 29 0.792 -5.516 -2.233 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.163 -3.064 -5.571 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.724 -5.434 -2.600 1.00 0.00 H new ATOM 414 N MET A 30 2.257 -4.921 -7.021 1.00 0.00 N ATOM 415 CA MET A 30 1.429 -5.271 -8.169 1.00 0.00 C ATOM 416 C MET A 30 1.508 -6.766 -8.461 1.00 0.00 C ATOM 417 O MET A 30 0.488 -7.420 -8.678 1.00 0.00 O ATOM 418 CB MET A 30 1.865 -4.475 -9.400 1.00 0.00 C ATOM 419 CG MET A 30 1.186 -3.120 -9.520 1.00 0.00 C ATOM 420 SD MET A 30 -0.353 -3.194 -10.457 1.00 0.00 S ATOM 421 CE MET A 30 -1.333 -4.272 -9.414 1.00 0.00 C ATOM 0 H MET A 30 2.820 -4.080 -7.148 1.00 0.00 H new ATOM 0 HA MET A 30 0.395 -5.020 -7.930 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.945 -4.329 -9.365 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.652 -5.060 -10.295 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.981 -2.731 -8.523 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.867 -2.418 -10.002 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.376 -4.233 -9.729 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.966 -5.295 -9.501 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.254 -3.945 -8.377 1.00 0.00 H new ATOM 431 N ARG A 31 2.725 -7.299 -8.465 1.00 0.00 N ATOM 432 CA ARG A 31 2.937 -8.717 -8.732 1.00 0.00 C ATOM 433 C ARG A 31 1.920 -9.570 -7.980 1.00 0.00 C ATOM 434 O ARG A 31 1.382 -10.537 -8.521 1.00 0.00 O ATOM 435 CB ARG A 31 4.356 -9.126 -8.334 1.00 0.00 C ATOM 436 CG ARG A 31 4.584 -9.151 -6.832 1.00 0.00 C ATOM 437 CD ARG A 31 5.993 -9.611 -6.490 1.00 0.00 C ATOM 438 NE ARG A 31 6.443 -9.084 -5.204 1.00 0.00 N ATOM 439 CZ ARG A 31 7.557 -9.479 -4.598 1.00 0.00 C ATOM 440 NH1 ARG A 31 8.330 -10.399 -5.157 1.00 0.00 N ATOM 441 NH2 ARG A 31 7.900 -8.952 -3.429 1.00 0.00 N ATOM 0 H ARG A 31 3.579 -6.771 -8.287 1.00 0.00 H new ATOM 0 HA ARG A 31 2.805 -8.883 -9.801 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.568 -10.114 -8.742 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.065 -8.435 -8.789 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.415 -8.156 -6.421 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.859 -9.817 -6.364 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.023 -10.700 -6.466 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.679 -9.290 -7.274 1.00 0.00 H new ATOM 0 HE ARG A 31 5.871 -8.374 -4.747 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.070 -10.806 -6.055 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.185 -10.700 -4.689 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.308 -8.243 -2.996 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.756 -9.256 -2.964 1.00 0.00 H new ATOM 455 N THR A 32 1.661 -9.206 -6.728 1.00 0.00 N ATOM 456 CA THR A 32 0.710 -9.937 -5.900 1.00 0.00 C ATOM 457 C THR A 32 -0.571 -10.238 -6.669 1.00 0.00 C ATOM 458 O THR A 32 -1.010 -11.387 -6.739 1.00 0.00 O ATOM 459 CB THR A 32 0.356 -9.152 -4.623 1.00 0.00 C ATOM 460 OG1 THR A 32 -0.358 -7.959 -4.964 1.00 0.00 O ATOM 461 CG2 THR A 32 1.612 -8.793 -3.843 1.00 0.00 C ATOM 0 H THR A 32 2.097 -8.409 -6.265 1.00 0.00 H new ATOM 0 HA THR A 32 1.191 -10.874 -5.620 1.00 0.00 H new ATOM 0 HB THR A 32 -0.273 -9.784 -3.996 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.244 -7.338 -5.424 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.337 -8.239 -2.945 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.138 -9.705 -3.560 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.263 -8.177 -4.464 1.00 0.00 H new ATOM 469 N HIS A 33 -1.167 -9.200 -7.246 1.00 0.00 N ATOM 470 CA HIS A 33 -2.399 -9.354 -8.013 1.00 0.00 C ATOM 471 C HIS A 33 -2.165 -10.220 -9.247 1.00 0.00 C ATOM 472 O HIS A 33 -2.984 -11.076 -9.582 1.00 0.00 O ATOM 473 CB HIS A 33 -2.940 -7.986 -8.429 1.00 0.00 C ATOM 474 CG HIS A 33 -3.427 -7.159 -7.279 1.00 0.00 C ATOM 475 ND1 HIS A 33 -4.569 -7.459 -6.566 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.918 -6.038 -6.717 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.742 -6.557 -5.617 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.754 -5.683 -5.687 1.00 0.00 N ATOM 0 H HIS A 33 -0.817 -8.243 -7.197 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.134 -9.848 -7.378 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.156 -7.439 -8.953 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.758 -8.127 -9.136 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.021 -5.519 -7.022 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.554 -6.537 -4.905 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.632 -4.876 -5.076 1.00 0.00 H new