USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=12 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 22 SER OG : rot 180:sc=-0.000996 USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 13 CYS SG : rot 100:sc= -2.02 USER MOD Set 2.2: A 16 CYS SG : rot -55:sc= -1.88 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -0.509 K(o=-9.8,f=-17!) USER MOD Set 2.4: A 33 HIS : no HE2:sc= -5.37! K(o=-9.8!,f=-9.1) 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+ -152:sc= -0.164 (180deg=-1.04) USER MOD Single : A 23 LYS NZ :NH3+ -133:sc= -0.0608 (180deg=-0.441) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 168:sc= -5.07! (180deg=-5.69!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 10 0.785 9.655 -6.279 1.00 0.00 N ATOM 105 CA PRO A 10 1.088 9.402 -7.691 1.00 0.00 C ATOM 106 C PRO A 10 0.748 7.976 -8.110 1.00 0.00 C ATOM 107 O PRO A 10 0.295 7.739 -9.230 1.00 0.00 O ATOM 108 CB PRO A 10 2.598 9.639 -7.778 1.00 0.00 C ATOM 109 CG PRO A 10 3.102 9.382 -6.400 1.00 0.00 C ATOM 110 CD PRO A 10 2.004 9.819 -5.469 1.00 0.00 C ATOM 0 HA PRO A 10 0.504 10.040 -8.354 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.063 8.969 -8.501 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.821 10.657 -8.098 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.335 8.326 -6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.020 9.939 -6.210 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.973 9.206 -4.568 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.137 10.852 -5.148 1.00 0.00 H new ATOM 118 N TYR A 11 0.967 7.030 -7.204 1.00 0.00 N ATOM 119 CA TYR A 11 0.685 5.626 -7.480 1.00 0.00 C ATOM 120 C TYR A 11 -0.276 5.049 -6.446 1.00 0.00 C ATOM 121 O TYR A 11 -0.090 5.225 -5.243 1.00 0.00 O ATOM 122 CB TYR A 11 1.983 4.817 -7.493 1.00 0.00 C ATOM 123 CG TYR A 11 3.153 5.557 -8.101 1.00 0.00 C ATOM 124 CD1 TYR A 11 3.402 5.500 -9.467 1.00 0.00 C ATOM 125 CD2 TYR A 11 4.009 6.314 -7.310 1.00 0.00 C ATOM 126 CE1 TYR A 11 4.470 6.175 -10.027 1.00 0.00 C ATOM 127 CE2 TYR A 11 5.078 6.993 -7.862 1.00 0.00 C ATOM 128 CZ TYR A 11 5.304 6.920 -9.220 1.00 0.00 C ATOM 129 OH TYR A 11 6.369 7.594 -9.773 1.00 0.00 O ATOM 0 H TYR A 11 1.339 7.210 -6.271 1.00 0.00 H new ATOM 0 HA TYR A 11 0.214 5.563 -8.461 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.235 4.534 -6.471 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.820 3.894 -8.049 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.750 4.918 -10.102 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.836 6.372 -6.246 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.650 6.119 -11.090 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.733 7.578 -7.233 1.00 0.00 H new ATOM 0 HH TYR A 11 6.856 8.071 -9.069 1.00 0.00 H new ATOM 139 N GLY A 12 -1.306 4.359 -6.925 1.00 0.00 N ATOM 140 CA GLY A 12 -2.283 3.765 -6.030 1.00 0.00 C ATOM 141 C GLY A 12 -2.941 2.536 -6.624 1.00 0.00 C ATOM 142 O GLY A 12 -3.609 2.617 -7.655 1.00 0.00 O ATOM 0 H GLY A 12 -1.482 4.200 -7.917 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.796 3.496 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.048 4.503 -5.791 1.00 0.00 H new ATOM 146 N CYS A 13 -2.752 1.393 -5.973 1.00 0.00 N ATOM 147 CA CYS A 13 -3.331 0.140 -6.443 1.00 0.00 C ATOM 148 C CYS A 13 -4.843 0.130 -6.240 1.00 0.00 C ATOM 149 O CYS A 13 -5.332 0.311 -5.125 1.00 0.00 O ATOM 150 CB CYS A 13 -2.699 -1.045 -5.709 1.00 0.00 C ATOM 151 SG CYS A 13 -3.318 -2.670 -6.250 1.00 0.00 S ATOM 0 H CYS A 13 -2.202 1.309 -5.118 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.124 0.050 -7.510 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.619 -1.013 -5.852 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.882 -0.936 -4.640 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.468 -3.205 -7.075 1.00 0.00 H new ATOM 156 N SER A 14 -5.579 -0.084 -7.326 1.00 0.00 N ATOM 157 CA SER A 14 -7.036 -0.115 -7.269 1.00 0.00 C ATOM 158 C SER A 14 -7.537 -1.515 -6.928 1.00 0.00 C ATOM 159 O SER A 14 -8.567 -1.674 -6.274 1.00 0.00 O ATOM 160 CB SER A 14 -7.629 0.340 -8.604 1.00 0.00 C ATOM 161 OG SER A 14 -9.018 0.595 -8.484 1.00 0.00 O ATOM 0 H SER A 14 -5.190 -0.239 -8.256 1.00 0.00 H new ATOM 0 HA SER A 14 -7.359 0.569 -6.484 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.119 1.241 -8.944 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.461 -0.426 -9.361 1.00 0.00 H new ATOM 0 HG SER A 14 -9.373 0.886 -9.350 1.00 0.00 H new ATOM 167 N GLU A 15 -6.799 -2.526 -7.375 1.00 0.00 N ATOM 168 CA GLU A 15 -7.168 -3.913 -7.117 1.00 0.00 C ATOM 169 C GLU A 15 -7.638 -4.092 -5.676 1.00 0.00 C ATOM 170 O GLU A 15 -8.764 -4.524 -5.427 1.00 0.00 O ATOM 171 CB GLU A 15 -5.984 -4.840 -7.399 1.00 0.00 C ATOM 172 CG GLU A 15 -5.680 -5.007 -8.878 1.00 0.00 C ATOM 173 CD GLU A 15 -6.558 -6.052 -9.540 1.00 0.00 C ATOM 174 OE1 GLU A 15 -7.688 -5.708 -9.944 1.00 0.00 O ATOM 175 OE2 GLU A 15 -6.113 -7.213 -9.654 1.00 0.00 O ATOM 0 H GLU A 15 -5.943 -2.411 -7.917 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.990 -4.174 -7.784 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.099 -4.448 -6.897 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.189 -5.819 -6.966 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.816 -4.051 -9.383 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.634 -5.286 -9.001 1.00 0.00 H new ATOM 182 N CYS A 16 -6.766 -3.759 -4.731 1.00 0.00 N ATOM 183 CA CYS A 16 -7.088 -3.883 -3.314 1.00 0.00 C ATOM 184 C CYS A 16 -7.449 -2.526 -2.717 1.00 0.00 C ATOM 185 O CYS A 16 -8.425 -2.400 -1.979 1.00 0.00 O ATOM 186 CB CYS A 16 -5.908 -4.490 -2.552 1.00 0.00 C ATOM 187 SG CYS A 16 -4.397 -3.473 -2.590 1.00 0.00 S ATOM 0 H CYS A 16 -5.830 -3.401 -4.921 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.951 -4.543 -3.220 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.202 -4.647 -1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.684 -5.471 -2.972 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.070 -3.228 -3.824 1.00 0.00 H new ATOM 192 N GLY A 17 -6.654 -1.511 -3.044 1.00 0.00 N ATOM 193 CA GLY A 17 -6.906 -0.177 -2.532 1.00 0.00 C ATOM 194 C GLY A 17 -5.788 0.322 -1.639 1.00 0.00 C ATOM 195 O GLY A 17 -6.019 0.684 -0.485 1.00 0.00 O ATOM 0 H GLY A 17 -5.840 -1.589 -3.654 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.034 0.511 -3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.841 -0.177 -1.972 1.00 0.00 H new ATOM 199 N LYS A 18 -4.571 0.340 -2.171 1.00 0.00 N ATOM 200 CA LYS A 18 -3.411 0.797 -1.415 1.00 0.00 C ATOM 201 C LYS A 18 -2.740 1.978 -2.109 1.00 0.00 C ATOM 202 O LYS A 18 -3.105 2.343 -3.226 1.00 0.00 O ATOM 203 CB LYS A 18 -2.406 -0.344 -1.242 1.00 0.00 C ATOM 204 CG LYS A 18 -2.805 -1.349 -0.175 1.00 0.00 C ATOM 205 CD LYS A 18 -1.600 -2.106 0.357 1.00 0.00 C ATOM 206 CE LYS A 18 -0.949 -1.373 1.519 1.00 0.00 C ATOM 207 NZ LYS A 18 0.081 -0.402 1.057 1.00 0.00 N ATOM 0 H LYS A 18 -4.362 0.043 -3.124 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.755 1.122 -0.433 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.291 -0.863 -2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.433 0.076 -0.988 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.302 -0.832 0.646 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.525 -2.055 -0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.908 -3.101 0.680 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.872 -2.241 -0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.714 -0.847 2.090 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.490 -2.096 2.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.801 -0.281 1.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.532 -0.760 0.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.370 0.514 0.860 1.00 0.00 H new ATOM 221 N ALA A 19 -1.756 2.571 -1.440 1.00 0.00 N ATOM 222 CA ALA A 19 -1.032 3.708 -1.994 1.00 0.00 C ATOM 223 C ALA A 19 0.468 3.575 -1.752 1.00 0.00 C ATOM 224 O ALA A 19 0.897 3.073 -0.713 1.00 0.00 O ATOM 225 CB ALA A 19 -1.552 5.007 -1.397 1.00 0.00 C ATOM 0 H ALA A 19 -1.442 2.282 -0.513 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.200 3.724 -3.071 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.002 5.848 -1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.612 5.114 -1.627 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.415 4.991 -0.316 1.00 0.00 H new ATOM 231 N PHE A 20 1.261 4.026 -2.719 1.00 0.00 N ATOM 232 CA PHE A 20 2.713 3.955 -2.611 1.00 0.00 C ATOM 233 C PHE A 20 3.355 5.274 -3.033 1.00 0.00 C ATOM 234 O PHE A 20 3.223 5.701 -4.180 1.00 0.00 O ATOM 235 CB PHE A 20 3.255 2.813 -3.472 1.00 0.00 C ATOM 236 CG PHE A 20 2.450 1.549 -3.367 1.00 0.00 C ATOM 237 CD1 PHE A 20 2.745 0.602 -2.400 1.00 0.00 C ATOM 238 CD2 PHE A 20 1.397 1.308 -4.236 1.00 0.00 C ATOM 239 CE1 PHE A 20 2.006 -0.562 -2.301 1.00 0.00 C ATOM 240 CE2 PHE A 20 0.655 0.146 -4.142 1.00 0.00 C ATOM 241 CZ PHE A 20 0.959 -0.789 -3.173 1.00 0.00 C ATOM 0 H PHE A 20 0.922 4.444 -3.585 1.00 0.00 H new ATOM 0 HA PHE A 20 2.966 3.765 -1.568 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.279 3.134 -4.514 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.284 2.604 -3.179 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.562 0.775 -1.715 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.154 2.037 -4.995 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.247 -1.293 -1.543 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.162 -0.030 -4.826 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.379 -1.697 -3.097 1.00 0.00 H new ATOM 251 N ARG A 21 4.049 5.914 -2.098 1.00 0.00 N ATOM 252 CA ARG A 21 4.709 7.184 -2.372 1.00 0.00 C ATOM 253 C ARG A 21 5.532 7.104 -3.654 1.00 0.00 C ATOM 254 O ARG A 21 5.562 8.047 -4.445 1.00 0.00 O ATOM 255 CB ARG A 21 5.609 7.578 -1.199 1.00 0.00 C ATOM 256 CG ARG A 21 6.226 8.960 -1.343 1.00 0.00 C ATOM 257 CD ARG A 21 7.043 9.336 -0.117 1.00 0.00 C ATOM 258 NE ARG A 21 6.213 9.905 0.941 1.00 0.00 N ATOM 259 CZ ARG A 21 6.696 10.626 1.947 1.00 0.00 C ATOM 260 NH1 ARG A 21 7.997 10.865 2.031 1.00 0.00 N ATOM 261 NH2 ARG A 21 5.876 11.110 2.871 1.00 0.00 N ATOM 0 H ARG A 21 4.169 5.574 -1.144 1.00 0.00 H new ATOM 0 HA ARG A 21 3.939 7.944 -2.502 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.027 7.543 -0.278 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.407 6.842 -1.100 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.863 8.985 -2.227 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.438 9.697 -1.497 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.557 8.452 0.261 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.812 10.055 -0.400 1.00 0.00 H new ATOM 0 HE ARG A 21 5.207 9.740 0.906 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.630 10.495 1.322 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.365 11.419 2.804 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.874 10.929 2.809 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.247 11.663 3.643 1.00 0.00 H new ATOM 275 N SER A 22 6.199 5.971 -3.853 1.00 0.00 N ATOM 276 CA SER A 22 7.026 5.769 -5.037 1.00 0.00 C ATOM 277 C SER A 22 6.448 4.670 -5.923 1.00 0.00 C ATOM 278 O SER A 22 5.477 4.007 -5.556 1.00 0.00 O ATOM 279 CB SER A 22 8.457 5.413 -4.631 1.00 0.00 C ATOM 280 OG SER A 22 9.359 5.626 -5.703 1.00 0.00 O ATOM 0 H SER A 22 6.183 5.180 -3.210 1.00 0.00 H new ATOM 0 HA SER A 22 7.038 6.700 -5.604 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.756 6.017 -3.774 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.500 4.370 -4.317 1.00 0.00 H new ATOM 0 HG SER A 22 10.267 5.393 -5.418 1.00 0.00 H new ATOM 286 N LYS A 23 7.051 4.481 -7.091 1.00 0.00 N ATOM 287 CA LYS A 23 6.599 3.462 -8.031 1.00 0.00 C ATOM 288 C LYS A 23 7.259 2.118 -7.734 1.00 0.00 C ATOM 289 O LYS A 23 6.587 1.089 -7.661 1.00 0.00 O ATOM 290 CB LYS A 23 6.910 3.889 -9.467 1.00 0.00 C ATOM 291 CG LYS A 23 6.457 2.884 -10.512 1.00 0.00 C ATOM 292 CD LYS A 23 6.418 3.502 -11.900 1.00 0.00 C ATOM 293 CE LYS A 23 6.460 2.437 -12.985 1.00 0.00 C ATOM 294 NZ LYS A 23 7.766 1.723 -13.012 1.00 0.00 N ATOM 0 H LYS A 23 7.855 5.021 -7.410 1.00 0.00 H new ATOM 0 HA LYS A 23 5.521 3.351 -7.918 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.430 4.847 -9.664 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.984 4.045 -9.566 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.133 2.029 -10.512 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.467 2.508 -10.252 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.512 4.098 -12.009 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.263 4.180 -12.021 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.657 1.719 -12.820 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.279 2.900 -13.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.109 1.664 -13.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.457 2.242 -12.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.645 0.764 -12.629 1.00 0.00 H new ATOM 308 N SER A 24 8.577 2.136 -7.564 1.00 0.00 N ATOM 309 CA SER A 24 9.327 0.918 -7.278 1.00 0.00 C ATOM 310 C SER A 24 8.660 0.119 -6.163 1.00 0.00 C ATOM 311 O SER A 24 8.748 -1.109 -6.125 1.00 0.00 O ATOM 312 CB SER A 24 10.765 1.261 -6.885 1.00 0.00 C ATOM 313 OG SER A 24 10.796 2.113 -5.753 1.00 0.00 O ATOM 0 H SER A 24 9.147 2.980 -7.619 1.00 0.00 H new ATOM 0 HA SER A 24 9.340 0.308 -8.181 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.315 0.345 -6.669 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.268 1.745 -7.722 1.00 0.00 H new ATOM 0 HG SER A 24 11.726 2.316 -5.521 1.00 0.00 H new ATOM 319 N TYR A 25 7.992 0.824 -5.256 1.00 0.00 N ATOM 320 CA TYR A 25 7.312 0.181 -4.138 1.00 0.00 C ATOM 321 C TYR A 25 6.041 -0.522 -4.605 1.00 0.00 C ATOM 322 O TYR A 25 5.755 -1.649 -4.197 1.00 0.00 O ATOM 323 CB TYR A 25 6.971 1.212 -3.061 1.00 0.00 C ATOM 324 CG TYR A 25 8.058 1.387 -2.024 1.00 0.00 C ATOM 325 CD1 TYR A 25 9.078 2.312 -2.208 1.00 0.00 C ATOM 326 CD2 TYR A 25 8.063 0.628 -0.860 1.00 0.00 C ATOM 327 CE1 TYR A 25 10.074 2.474 -1.264 1.00 0.00 C ATOM 328 CE2 TYR A 25 9.054 0.785 0.090 1.00 0.00 C ATOM 329 CZ TYR A 25 10.057 1.709 -0.117 1.00 0.00 C ATOM 330 OH TYR A 25 11.046 1.869 0.826 1.00 0.00 O ATOM 0 H TYR A 25 7.907 1.840 -5.273 1.00 0.00 H new ATOM 0 HA TYR A 25 7.985 -0.566 -3.717 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.778 2.173 -3.538 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.049 0.912 -2.562 1.00 0.00 H new ATOM 0 HD1 TYR A 25 9.093 2.915 -3.104 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.279 -0.097 -0.695 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.861 3.196 -1.424 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.043 0.188 0.990 1.00 0.00 H new ATOM 0 HH TYR A 25 10.887 1.256 1.574 1.00 0.00 H new ATOM 340 N LEU A 26 5.282 0.150 -5.464 1.00 0.00 N ATOM 341 CA LEU A 26 4.042 -0.409 -5.989 1.00 0.00 C ATOM 342 C LEU A 26 4.282 -1.783 -6.608 1.00 0.00 C ATOM 343 O LEU A 26 3.602 -2.753 -6.272 1.00 0.00 O ATOM 344 CB LEU A 26 3.435 0.533 -7.030 1.00 0.00 C ATOM 345 CG LEU A 26 2.352 -0.067 -7.928 1.00 0.00 C ATOM 346 CD1 LEU A 26 1.126 -0.439 -7.109 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.980 0.906 -9.037 1.00 0.00 C ATOM 0 H LEU A 26 5.504 1.083 -5.811 1.00 0.00 H new ATOM 0 HA LEU A 26 3.344 -0.522 -5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.012 1.393 -6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.239 0.907 -7.664 1.00 0.00 H new ATOM 0 HG LEU A 26 2.747 -0.974 -8.385 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.366 -0.864 -7.764 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.403 -1.172 -6.351 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.729 0.452 -6.623 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.208 0.463 -9.666 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.604 1.831 -8.599 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.861 1.123 -9.641 1.00 0.00 H new ATOM 359 N ILE A 27 5.254 -1.857 -7.510 1.00 0.00 N ATOM 360 CA ILE A 27 5.586 -3.112 -8.173 1.00 0.00 C ATOM 361 C ILE A 27 5.646 -4.262 -7.173 1.00 0.00 C ATOM 362 O ILE A 27 4.906 -5.240 -7.292 1.00 0.00 O ATOM 363 CB ILE A 27 6.934 -3.019 -8.912 1.00 0.00 C ATOM 364 CG1 ILE A 27 6.901 -1.884 -9.937 1.00 0.00 C ATOM 365 CG2 ILE A 27 7.260 -4.342 -9.589 1.00 0.00 C ATOM 366 CD1 ILE A 27 8.253 -1.251 -10.181 1.00 0.00 C ATOM 0 H ILE A 27 5.826 -1.063 -7.799 1.00 0.00 H new ATOM 0 HA ILE A 27 4.796 -3.305 -8.899 1.00 0.00 H new ATOM 0 HB ILE A 27 7.716 -2.804 -8.184 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.513 -2.268 -10.880 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.206 -1.117 -9.596 1.00 0.00 H new ATOM 0 HG21 ILE A 27 8.216 -4.260 -10.107 1.00 0.00 H new ATOM 0 HG22 ILE A 27 7.321 -5.130 -8.838 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.478 -4.585 -10.308 1.00 0.00 H new ATOM 0 HD11 ILE A 27 8.154 -0.454 -10.918 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.634 -0.836 -9.248 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.946 -2.006 -10.553 1.00 0.00 H new ATOM 378 N ILE A 28 6.529 -4.138 -6.188 1.00 0.00 N ATOM 379 CA ILE A 28 6.683 -5.166 -5.167 1.00 0.00 C ATOM 380 C ILE A 28 5.328 -5.715 -4.731 1.00 0.00 C ATOM 381 O ILE A 28 5.230 -6.842 -4.246 1.00 0.00 O ATOM 382 CB ILE A 28 7.426 -4.625 -3.931 1.00 0.00 C ATOM 383 CG1 ILE A 28 8.833 -4.165 -4.317 1.00 0.00 C ATOM 384 CG2 ILE A 28 7.490 -5.688 -2.844 1.00 0.00 C ATOM 385 CD1 ILE A 28 9.434 -3.176 -3.342 1.00 0.00 C ATOM 0 H ILE A 28 7.149 -3.336 -6.076 1.00 0.00 H new ATOM 0 HA ILE A 28 7.271 -5.968 -5.613 1.00 0.00 H new ATOM 0 HB ILE A 28 6.877 -3.768 -3.541 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.485 -5.036 -4.387 1.00 0.00 H new ATOM 0 HG13 ILE A 28 8.799 -3.712 -5.308 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.018 -5.291 -1.977 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.479 -5.973 -2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.019 -6.563 -3.221 1.00 0.00 H new ATOM 0 HD11 ILE A 28 10.432 -2.894 -3.679 1.00 0.00 H new ATOM 0 HD12 ILE A 28 8.804 -2.288 -3.290 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.500 -3.633 -2.355 1.00 0.00 H new ATOM 397 N HIS A 29 4.285 -4.910 -4.909 1.00 0.00 N ATOM 398 CA HIS A 29 2.934 -5.316 -4.536 1.00 0.00 C ATOM 399 C HIS A 29 2.170 -5.838 -5.749 1.00 0.00 C ATOM 400 O HIS A 29 1.593 -6.924 -5.711 1.00 0.00 O ATOM 401 CB HIS A 29 2.181 -4.142 -3.910 1.00 0.00 C ATOM 402 CG HIS A 29 0.701 -4.357 -3.826 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.100 -5.073 -2.813 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.301 -3.943 -4.637 1.00 0.00 C ATOM 405 CE1 HIS A 29 -1.207 -5.092 -3.004 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.476 -4.412 -4.105 1.00 0.00 N ATOM 0 H HIS A 29 4.349 -3.974 -5.309 1.00 0.00 H new ATOM 0 HA HIS A 29 3.011 -6.120 -3.804 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.571 -3.963 -2.908 1.00 0.00 H new ATOM 0 HB3 HIS A 29 2.377 -3.243 -4.494 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.195 -3.353 -5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -1.932 -5.580 -2.369 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -2.406 -4.260 -4.496 1.00 0.00 H new ATOM 414 N MET A 30 2.170 -5.056 -6.824 1.00 0.00 N ATOM 415 CA MET A 30 1.476 -5.440 -8.048 1.00 0.00 C ATOM 416 C MET A 30 1.686 -6.920 -8.350 1.00 0.00 C ATOM 417 O MET A 30 0.819 -7.574 -8.931 1.00 0.00 O ATOM 418 CB MET A 30 1.966 -4.593 -9.224 1.00 0.00 C ATOM 419 CG MET A 30 1.206 -3.287 -9.390 1.00 0.00 C ATOM 420 SD MET A 30 -0.215 -3.445 -10.488 1.00 0.00 S ATOM 421 CE MET A 30 -1.038 -4.866 -9.773 1.00 0.00 C ATOM 0 H MET A 30 2.642 -4.153 -6.872 1.00 0.00 H new ATOM 0 HA MET A 30 0.410 -5.265 -7.902 1.00 0.00 H new ATOM 0 HB2 MET A 30 3.025 -4.373 -9.087 1.00 0.00 H new ATOM 0 HB3 MET A 30 1.878 -5.174 -10.142 1.00 0.00 H new ATOM 0 HG2 MET A 30 0.869 -2.941 -8.413 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.881 -2.526 -9.782 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.036 -4.962 -10.201 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.463 -5.766 -9.989 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.117 -4.736 -8.694 1.00 0.00 H new ATOM 431 N ARG A 31 2.842 -7.443 -7.953 1.00 0.00 N ATOM 432 CA ARG A 31 3.166 -8.846 -8.183 1.00 0.00 C ATOM 433 C ARG A 31 2.047 -9.752 -7.676 1.00 0.00 C ATOM 434 O ARG A 31 1.653 -10.705 -8.349 1.00 0.00 O ATOM 435 CB ARG A 31 4.482 -9.207 -7.492 1.00 0.00 C ATOM 436 CG ARG A 31 4.406 -9.160 -5.975 1.00 0.00 C ATOM 437 CD ARG A 31 5.771 -9.382 -5.342 1.00 0.00 C ATOM 438 NE ARG A 31 6.217 -10.766 -5.473 1.00 0.00 N ATOM 439 CZ ARG A 31 7.485 -11.145 -5.351 1.00 0.00 C ATOM 440 NH1 ARG A 31 8.426 -10.247 -5.095 1.00 0.00 N ATOM 441 NH2 ARG A 31 7.812 -12.424 -5.483 1.00 0.00 N ATOM 0 H ARG A 31 3.570 -6.916 -7.470 1.00 0.00 H new ATOM 0 HA ARG A 31 3.274 -8.997 -9.257 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.782 -10.208 -7.801 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.260 -8.522 -7.830 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.010 -8.195 -5.659 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.711 -9.921 -5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.500 -8.721 -5.811 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.729 -9.113 -4.287 1.00 0.00 H new ATOM 0 HE ARG A 31 5.517 -11.481 -5.669 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.177 -9.263 -4.991 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.399 -10.540 -5.002 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.090 -13.117 -5.678 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.785 -12.714 -5.389 1.00 0.00 H new ATOM 455 N THR A 32 1.540 -9.448 -6.486 1.00 0.00 N ATOM 456 CA THR A 32 0.469 -10.235 -5.888 1.00 0.00 C ATOM 457 C THR A 32 -0.796 -10.176 -6.737 1.00 0.00 C ATOM 458 O THR A 32 -1.586 -11.121 -6.759 1.00 0.00 O ATOM 459 CB THR A 32 0.141 -9.748 -4.464 1.00 0.00 C ATOM 460 OG1 THR A 32 -0.452 -10.809 -3.708 1.00 0.00 O ATOM 461 CG2 THR A 32 -0.805 -8.557 -4.504 1.00 0.00 C ATOM 0 H THR A 32 1.854 -8.662 -5.917 1.00 0.00 H new ATOM 0 HA THR A 32 0.823 -11.265 -5.839 1.00 0.00 H new ATOM 0 HB THR A 32 1.071 -9.438 -3.987 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.656 -10.492 -2.804 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.022 -8.231 -3.487 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.339 -7.740 -5.055 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.733 -8.846 -4.998 1.00 0.00 H new ATOM 469 N HIS A 33 -0.983 -9.061 -7.436 1.00 0.00 N ATOM 470 CA HIS A 33 -2.153 -8.880 -8.288 1.00 0.00 C ATOM 471 C HIS A 33 -1.887 -9.407 -9.695 1.00 0.00 C ATOM 472 O HIS A 33 -1.593 -8.640 -10.612 1.00 0.00 O ATOM 473 CB HIS A 33 -2.541 -7.402 -8.349 1.00 0.00 C ATOM 474 CG HIS A 33 -3.202 -6.904 -7.101 1.00 0.00 C ATOM 475 ND1 HIS A 33 -4.307 -7.510 -6.541 1.00 0.00 N ATOM 476 CD2 HIS A 33 -2.907 -5.852 -6.302 1.00 0.00 C ATOM 477 CE1 HIS A 33 -4.664 -6.851 -5.453 1.00 0.00 C ATOM 478 NE2 HIS A 33 -3.830 -5.841 -5.286 1.00 0.00 N ATOM 0 H HIS A 33 -0.340 -8.270 -7.429 1.00 0.00 H new ATOM 0 HA HIS A 33 -2.978 -9.447 -7.857 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.647 -6.808 -8.539 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -3.213 -7.246 -9.193 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -4.776 -8.338 -6.909 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.096 -5.152 -6.438 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.496 -7.097 -4.810 1.00 0.00 H new