USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 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 166:sc= -1.21 USER MOD Set 1.2: A 18 CYS SG : rot -79:sc= 0.685 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.07 K(o=-6.4,f=-9) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.85! C(o=-6.4!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ -128:sc= -0.136 (180deg=-1.6) USER MOD Single : A 13 TYR OH : rot 30:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= -0.0708 (180deg=-0.0708) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0.0727 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 87:sc= 1.16 USER MOD Single : A 32 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.0024) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -9:sc= 0.558 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.046 -7.010 0.258 1.00 0.00 N ATOM 103 CA LYS A 11 -5.839 -5.817 -0.010 1.00 0.00 C ATOM 104 C LYS A 11 -6.012 -5.604 -1.511 1.00 0.00 C ATOM 105 O LYS A 11 -5.133 -5.920 -2.312 1.00 0.00 O ATOM 106 CB LYS A 11 -5.178 -4.588 0.617 1.00 0.00 C ATOM 107 CG LYS A 11 -4.995 -4.697 2.121 1.00 0.00 C ATOM 108 CD LYS A 11 -5.068 -3.335 2.792 1.00 0.00 C ATOM 109 CE LYS A 11 -5.368 -3.461 4.277 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.693 -4.095 4.524 1.00 0.00 N ATOM 0 HA LYS A 11 -6.824 -5.959 0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.205 -4.432 0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.782 -3.708 0.396 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.763 -5.349 2.536 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.032 -5.160 2.339 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.123 -2.809 2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.841 -2.733 2.313 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.588 -4.052 4.756 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.347 -2.473 4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.249 -3.497 5.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.201 -4.199 3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.555 -5.032 4.954 1.00 0.00 H new ATOM 124 N PRO A 12 -7.171 -5.054 -1.902 1.00 0.00 N ATOM 125 CA PRO A 12 -7.485 -4.784 -3.308 1.00 0.00 C ATOM 126 C PRO A 12 -6.641 -3.653 -3.884 1.00 0.00 C ATOM 127 O PRO A 12 -6.381 -3.609 -5.087 1.00 0.00 O ATOM 128 CB PRO A 12 -8.962 -4.384 -3.272 1.00 0.00 C ATOM 129 CG PRO A 12 -9.178 -3.859 -1.894 1.00 0.00 C ATOM 130 CD PRO A 12 -8.264 -4.651 -1.001 1.00 0.00 C ATOM 0 HA PRO A 12 -7.278 -5.645 -3.944 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.186 -3.627 -4.024 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.609 -5.237 -3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.949 -2.795 -1.842 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.218 -3.976 -1.590 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.897 -4.051 -0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.771 -5.516 -0.573 1.00 0.00 H new ATOM 138 N TYR A 13 -6.215 -2.739 -3.019 1.00 0.00 N ATOM 139 CA TYR A 13 -5.401 -1.606 -3.442 1.00 0.00 C ATOM 140 C TYR A 13 -3.947 -1.790 -3.018 1.00 0.00 C ATOM 141 O TYR A 13 -3.659 -2.086 -1.858 1.00 0.00 O ATOM 142 CB TYR A 13 -5.954 -0.306 -2.856 1.00 0.00 C ATOM 143 CG TYR A 13 -7.211 0.181 -3.541 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.256 -0.691 -3.820 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.352 1.512 -3.912 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.406 -0.251 -4.447 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.498 1.962 -4.538 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.522 1.077 -4.803 1.00 0.00 C ATOM 149 OH TYR A 13 -10.665 1.520 -5.428 1.00 0.00 O ATOM 0 H TYR A 13 -6.420 -2.761 -2.020 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.439 -1.551 -4.530 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.162 -0.455 -1.796 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.190 0.468 -2.925 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.168 -1.731 -3.542 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.551 2.207 -3.707 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.209 -0.942 -4.657 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.592 3.001 -4.818 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.428 0.979 -5.136 1.00 0.00 H new ATOM 159 N LYS A 14 -3.034 -1.613 -3.966 1.00 0.00 N ATOM 160 CA LYS A 14 -1.609 -1.757 -3.693 1.00 0.00 C ATOM 161 C LYS A 14 -0.825 -0.574 -4.253 1.00 0.00 C ATOM 162 O LYS A 14 -1.200 0.005 -5.273 1.00 0.00 O ATOM 163 CB LYS A 14 -1.082 -3.062 -4.295 1.00 0.00 C ATOM 164 CG LYS A 14 0.310 -3.435 -3.816 1.00 0.00 C ATOM 165 CD LYS A 14 0.842 -4.657 -4.546 1.00 0.00 C ATOM 166 CE LYS A 14 2.337 -4.831 -4.324 1.00 0.00 C ATOM 167 NZ LYS A 14 3.138 -4.088 -5.336 1.00 0.00 N ATOM 0 H LYS A 14 -3.255 -1.369 -4.931 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.473 -1.782 -2.612 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.771 -3.870 -4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.071 -2.973 -5.381 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.986 -2.594 -3.971 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.286 -3.632 -2.744 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.316 -5.547 -4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.640 -4.562 -5.613 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.599 -4.481 -3.325 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.590 -5.890 -4.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.151 -4.232 -5.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.907 -4.439 -6.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.916 -3.074 -5.278 1.00 0.00 H new ATOM 181 N CYS A 15 0.266 -0.222 -3.581 1.00 0.00 N ATOM 182 CA CYS A 15 1.103 0.891 -4.012 1.00 0.00 C ATOM 183 C CYS A 15 2.125 0.433 -5.049 1.00 0.00 C ATOM 184 O CYS A 15 2.606 -0.699 -5.003 1.00 0.00 O ATOM 185 CB CYS A 15 1.821 1.511 -2.812 1.00 0.00 C ATOM 186 SG CYS A 15 3.106 2.723 -3.258 1.00 0.00 S ATOM 0 H CYS A 15 0.591 -0.692 -2.736 1.00 0.00 H new ATOM 0 HA CYS A 15 0.459 1.642 -4.469 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.084 1.998 -2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.277 0.715 -2.224 1.00 0.00 H new ATOM 0 HG CYS A 15 3.438 3.411 -2.206 1.00 0.00 H new ATOM 191 N GLU A 16 2.452 1.321 -5.983 1.00 0.00 N ATOM 192 CA GLU A 16 3.416 1.008 -7.031 1.00 0.00 C ATOM 193 C GLU A 16 4.843 1.243 -6.545 1.00 0.00 C ATOM 194 O GLU A 16 5.758 0.498 -6.893 1.00 0.00 O ATOM 195 CB GLU A 16 3.143 1.855 -8.275 1.00 0.00 C ATOM 196 CG GLU A 16 3.657 1.230 -9.561 1.00 0.00 C ATOM 197 CD GLU A 16 2.867 1.668 -10.779 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.698 2.891 -10.968 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.417 0.789 -11.543 1.00 0.00 O ATOM 0 H GLU A 16 2.063 2.263 -6.035 1.00 0.00 H new ATOM 0 HA GLU A 16 3.307 -0.046 -7.287 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.069 2.019 -8.364 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.605 2.834 -8.147 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.705 1.497 -9.697 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.614 0.144 -9.476 1.00 0.00 H new ATOM 206 N GLU A 17 5.024 2.284 -5.739 1.00 0.00 N ATOM 207 CA GLU A 17 6.340 2.618 -5.206 1.00 0.00 C ATOM 208 C GLU A 17 6.898 1.467 -4.374 1.00 0.00 C ATOM 209 O GLU A 17 7.955 0.917 -4.684 1.00 0.00 O ATOM 210 CB GLU A 17 6.263 3.887 -4.356 1.00 0.00 C ATOM 211 CG GLU A 17 6.079 5.157 -5.171 1.00 0.00 C ATOM 212 CD GLU A 17 7.289 5.482 -6.024 1.00 0.00 C ATOM 213 OE1 GLU A 17 8.385 5.668 -5.455 1.00 0.00 O ATOM 214 OE2 GLU A 17 7.140 5.551 -7.262 1.00 0.00 O ATOM 0 H GLU A 17 4.277 2.911 -5.441 1.00 0.00 H new ATOM 0 HA GLU A 17 7.011 2.793 -6.047 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.435 3.793 -3.653 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.175 3.974 -3.765 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.205 5.049 -5.813 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.879 5.991 -4.498 1.00 0.00 H new ATOM 221 N CYS A 18 6.180 1.109 -3.314 1.00 0.00 N ATOM 222 CA CYS A 18 6.602 0.025 -2.435 1.00 0.00 C ATOM 223 C CYS A 18 5.574 -1.102 -2.429 1.00 0.00 C ATOM 224 O CYS A 18 5.924 -2.276 -2.325 1.00 0.00 O ATOM 225 CB CYS A 18 6.812 0.547 -1.012 1.00 0.00 C ATOM 226 SG CYS A 18 5.345 1.353 -0.292 1.00 0.00 S ATOM 0 H CYS A 18 5.303 1.554 -3.043 1.00 0.00 H new ATOM 0 HA CYS A 18 7.545 -0.370 -2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.108 -0.284 -0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.639 1.257 -1.015 1.00 0.00 H new ATOM 0 HG CYS A 18 5.240 2.561 -0.760 1.00 0.00 H new ATOM 231 N GLY A 19 4.301 -0.735 -2.542 1.00 0.00 N ATOM 232 CA GLY A 19 3.240 -1.726 -2.547 1.00 0.00 C ATOM 233 C GLY A 19 2.999 -2.324 -1.176 1.00 0.00 C ATOM 234 O GLY A 19 3.441 -3.438 -0.889 1.00 0.00 O ATOM 0 H GLY A 19 3.985 0.231 -2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.319 -1.266 -2.906 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.494 -2.522 -3.248 1.00 0.00 H new ATOM 238 N LYS A 20 2.298 -1.584 -0.324 1.00 0.00 N ATOM 239 CA LYS A 20 1.999 -2.047 1.026 1.00 0.00 C ATOM 240 C LYS A 20 0.613 -2.681 1.089 1.00 0.00 C ATOM 241 O LYS A 20 0.468 -3.844 1.464 1.00 0.00 O ATOM 242 CB LYS A 20 2.085 -0.884 2.017 1.00 0.00 C ATOM 243 CG LYS A 20 2.163 -1.326 3.468 1.00 0.00 C ATOM 244 CD LYS A 20 2.411 -0.149 4.397 1.00 0.00 C ATOM 245 CE LYS A 20 1.112 0.549 4.771 1.00 0.00 C ATOM 246 NZ LYS A 20 1.352 1.921 5.298 1.00 0.00 N ATOM 0 H LYS A 20 1.926 -0.660 -0.545 1.00 0.00 H new ATOM 0 HA LYS A 20 2.737 -2.802 1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.962 -0.281 1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.213 -0.242 1.888 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.234 -1.823 3.748 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.963 -2.057 3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.912 -0.497 5.301 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.081 0.562 3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.464 0.604 3.896 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.585 -0.041 5.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.443 2.363 5.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.949 1.867 6.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.832 2.492 4.573 1.00 0.00 H new ATOM 260 N GLY A 21 -0.403 -1.908 0.718 1.00 0.00 N ATOM 261 CA GLY A 21 -1.764 -2.412 0.739 1.00 0.00 C ATOM 262 C GLY A 21 -2.730 -1.447 1.396 1.00 0.00 C ATOM 263 O GLY A 21 -2.483 -0.967 2.503 1.00 0.00 O ATOM 0 H GLY A 21 -0.308 -0.942 0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.091 -2.609 -0.282 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.788 -3.363 1.271 1.00 0.00 H new ATOM 267 N PHE A 22 -3.833 -1.159 0.713 1.00 0.00 N ATOM 268 CA PHE A 22 -4.839 -0.242 1.236 1.00 0.00 C ATOM 269 C PHE A 22 -6.242 -0.684 0.829 1.00 0.00 C ATOM 270 O PHE A 22 -6.408 -1.646 0.079 1.00 0.00 O ATOM 271 CB PHE A 22 -4.574 1.179 0.734 1.00 0.00 C ATOM 272 CG PHE A 22 -3.170 1.650 0.982 1.00 0.00 C ATOM 273 CD1 PHE A 22 -2.159 1.363 0.079 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.861 2.380 2.119 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.866 1.796 0.304 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.570 2.816 2.349 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.570 2.522 1.441 1.00 0.00 C ATOM 0 H PHE A 22 -4.053 -1.548 -0.204 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.775 -0.254 2.324 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.780 1.222 -0.336 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.269 1.863 1.220 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.384 0.794 -0.811 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.638 2.611 2.833 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.088 1.567 -0.409 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.342 3.386 3.238 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.440 2.859 1.620 1.00 0.00 H new ATOM 287 N ILE A 23 -7.248 0.025 1.331 1.00 0.00 N ATOM 288 CA ILE A 23 -8.636 -0.293 1.020 1.00 0.00 C ATOM 289 C ILE A 23 -9.392 0.946 0.554 1.00 0.00 C ATOM 290 O ILE A 23 -10.613 1.031 0.697 1.00 0.00 O ATOM 291 CB ILE A 23 -9.361 -0.896 2.237 1.00 0.00 C ATOM 292 CG1 ILE A 23 -9.155 -0.014 3.470 1.00 0.00 C ATOM 293 CG2 ILE A 23 -8.866 -2.310 2.502 1.00 0.00 C ATOM 294 CD1 ILE A 23 -10.205 1.063 3.625 1.00 0.00 C ATOM 0 H ILE A 23 -7.127 0.823 1.955 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.619 -1.029 0.216 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.428 -0.940 2.020 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.157 -0.642 4.361 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.172 0.454 3.412 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.388 -2.722 3.365 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.060 -2.933 1.629 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.795 -2.289 2.702 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.996 1.649 4.520 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.189 1.715 2.752 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.189 0.602 3.715 1.00 0.00 H new ATOM 306 N CYS A 24 -8.661 1.904 -0.006 1.00 0.00 N ATOM 307 CA CYS A 24 -9.264 3.139 -0.495 1.00 0.00 C ATOM 308 C CYS A 24 -8.247 3.969 -1.272 1.00 0.00 C ATOM 309 O CYS A 24 -7.065 3.630 -1.324 1.00 0.00 O ATOM 310 CB CYS A 24 -9.822 3.955 0.671 1.00 0.00 C ATOM 311 SG CYS A 24 -11.150 5.092 0.208 1.00 0.00 S ATOM 0 H CYS A 24 -7.650 1.849 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.080 2.875 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -10.193 3.271 1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.010 4.526 1.122 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.558 5.735 1.262 1.00 0.00 H new ATOM 317 N ARG A 25 -8.716 5.057 -1.875 1.00 0.00 N ATOM 318 CA ARG A 25 -7.848 5.934 -2.652 1.00 0.00 C ATOM 319 C ARG A 25 -7.218 7.002 -1.762 1.00 0.00 C ATOM 320 O ARG A 25 -6.002 7.030 -1.576 1.00 0.00 O ATOM 321 CB ARG A 25 -8.638 6.597 -3.782 1.00 0.00 C ATOM 322 CG ARG A 25 -8.939 5.663 -4.944 1.00 0.00 C ATOM 323 CD ARG A 25 -10.249 4.921 -4.736 1.00 0.00 C ATOM 324 NE ARG A 25 -11.390 5.830 -4.674 1.00 0.00 N ATOM 325 CZ ARG A 25 -12.654 5.429 -4.745 1.00 0.00 C ATOM 326 NH1 ARG A 25 -12.938 4.141 -4.879 1.00 0.00 N ATOM 327 NH2 ARG A 25 -13.638 6.318 -4.681 1.00 0.00 N ATOM 0 H ARG A 25 -9.692 5.352 -1.840 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.051 5.328 -3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.577 6.980 -3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.076 7.455 -4.152 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.987 6.236 -5.870 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.126 4.945 -5.055 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.396 4.210 -5.549 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.196 4.343 -3.813 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.206 6.828 -4.570 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.185 3.455 -4.928 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.910 3.836 -4.933 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.423 7.310 -4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.609 6.009 -4.736 1.00 0.00 H new ATOM 341 N ARG A 26 -8.055 7.879 -1.217 1.00 0.00 N ATOM 342 CA ARG A 26 -7.580 8.949 -0.349 1.00 0.00 C ATOM 343 C ARG A 26 -6.383 8.489 0.478 1.00 0.00 C ATOM 344 O ARG A 26 -5.336 9.137 0.488 1.00 0.00 O ATOM 345 CB ARG A 26 -8.702 9.420 0.578 1.00 0.00 C ATOM 346 CG ARG A 26 -8.426 10.761 1.237 1.00 0.00 C ATOM 347 CD ARG A 26 -7.565 10.603 2.481 1.00 0.00 C ATOM 348 NE ARG A 26 -7.419 11.861 3.209 1.00 0.00 N ATOM 349 CZ ARG A 26 -8.319 12.319 4.072 1.00 0.00 C ATOM 350 NH1 ARG A 26 -9.423 11.626 4.315 1.00 0.00 N ATOM 351 NH2 ARG A 26 -8.114 13.473 4.696 1.00 0.00 N ATOM 0 H ARG A 26 -9.065 7.869 -1.361 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.266 9.780 -0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.628 9.489 0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.860 8.670 1.353 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.925 11.420 0.528 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.369 11.238 1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.009 9.854 3.137 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.580 10.233 2.196 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.580 12.418 3.046 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.583 10.738 3.839 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.112 11.981 4.978 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.265 14.008 4.513 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.805 13.824 5.359 1.00 0.00 H new ATOM 365 N ASP A 27 -6.545 7.366 1.170 1.00 0.00 N ATOM 366 CA ASP A 27 -5.478 6.818 1.999 1.00 0.00 C ATOM 367 C ASP A 27 -4.310 6.346 1.139 1.00 0.00 C ATOM 368 O ASP A 27 -3.148 6.600 1.459 1.00 0.00 O ATOM 369 CB ASP A 27 -6.006 5.659 2.846 1.00 0.00 C ATOM 370 CG ASP A 27 -5.220 5.474 4.129 1.00 0.00 C ATOM 371 OD1 ASP A 27 -5.055 6.464 4.872 1.00 0.00 O ATOM 372 OD2 ASP A 27 -4.769 4.339 4.389 1.00 0.00 O ATOM 0 H ASP A 27 -7.405 6.818 1.173 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.122 7.608 2.660 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.054 5.838 3.088 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.966 4.739 2.263 1.00 0.00 H new ATOM 377 N LEU A 28 -4.626 5.657 0.049 1.00 0.00 N ATOM 378 CA LEU A 28 -3.602 5.147 -0.857 1.00 0.00 C ATOM 379 C LEU A 28 -2.716 6.279 -1.370 1.00 0.00 C ATOM 380 O LEU A 28 -1.501 6.267 -1.174 1.00 0.00 O ATOM 381 CB LEU A 28 -4.252 4.420 -2.035 1.00 0.00 C ATOM 382 CG LEU A 28 -3.358 4.182 -3.253 1.00 0.00 C ATOM 383 CD1 LEU A 28 -2.090 3.447 -2.850 1.00 0.00 C ATOM 384 CD2 LEU A 28 -4.110 3.404 -4.323 1.00 0.00 C ATOM 0 H LEU A 28 -5.583 5.438 -0.230 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.979 4.445 -0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.618 3.455 -1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.122 4.993 -2.355 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.076 5.150 -3.666 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.467 3.287 -3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.541 4.042 -2.120 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.351 2.484 -2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.458 3.244 -5.182 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.423 2.441 -3.920 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.988 3.969 -4.634 1.00 0.00 H new ATOM 396 N TYR A 29 -3.334 7.256 -2.025 1.00 0.00 N ATOM 397 CA TYR A 29 -2.602 8.395 -2.565 1.00 0.00 C ATOM 398 C TYR A 29 -1.793 9.090 -1.475 1.00 0.00 C ATOM 399 O TYR A 29 -0.563 9.136 -1.529 1.00 0.00 O ATOM 400 CB TYR A 29 -3.568 9.389 -3.211 1.00 0.00 C ATOM 401 CG TYR A 29 -3.910 9.057 -4.646 1.00 0.00 C ATOM 402 CD1 TYR A 29 -3.050 9.398 -5.682 1.00 0.00 C ATOM 403 CD2 TYR A 29 -5.093 8.401 -4.964 1.00 0.00 C ATOM 404 CE1 TYR A 29 -3.359 9.096 -6.995 1.00 0.00 C ATOM 405 CE2 TYR A 29 -5.409 8.095 -6.274 1.00 0.00 C ATOM 406 CZ TYR A 29 -4.539 8.445 -7.285 1.00 0.00 C ATOM 407 OH TYR A 29 -4.850 8.142 -8.591 1.00 0.00 O ATOM 0 H TYR A 29 -4.339 7.282 -2.195 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.912 8.024 -3.323 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.487 9.422 -2.626 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.129 10.386 -3.172 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.125 9.908 -5.458 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.777 8.126 -4.174 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.680 9.369 -7.789 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.332 7.585 -6.505 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.715 7.683 -8.623 1.00 0.00 H new ATOM 417 N THR A 30 -2.492 9.631 -0.482 1.00 0.00 N ATOM 418 CA THR A 30 -1.841 10.325 0.623 1.00 0.00 C ATOM 419 C THR A 30 -0.500 9.684 0.959 1.00 0.00 C ATOM 420 O THR A 30 0.526 10.363 1.021 1.00 0.00 O ATOM 421 CB THR A 30 -2.726 10.328 1.883 1.00 0.00 C ATOM 422 OG1 THR A 30 -3.986 10.946 1.596 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.041 11.067 3.023 1.00 0.00 C ATOM 0 H THR A 30 -3.510 9.602 -0.420 1.00 0.00 H new ATOM 0 HA THR A 30 -1.679 11.353 0.300 1.00 0.00 H new ATOM 0 HB THR A 30 -2.890 9.294 2.187 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.607 10.274 1.244 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.685 11.056 3.902 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.096 10.577 3.259 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.850 12.098 2.726 1.00 0.00 H new ATOM 431 N HIS A 31 -0.513 8.373 1.177 1.00 0.00 N ATOM 432 CA HIS A 31 0.705 7.641 1.507 1.00 0.00 C ATOM 433 C HIS A 31 1.853 8.056 0.592 1.00 0.00 C ATOM 434 O HIS A 31 2.940 8.398 1.059 1.00 0.00 O ATOM 435 CB HIS A 31 0.466 6.135 1.393 1.00 0.00 C ATOM 436 CG HIS A 31 1.699 5.357 1.050 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.854 5.408 1.801 1.00 0.00 N ATOM 438 CD2 HIS A 31 1.953 4.504 0.030 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.766 4.622 1.257 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.244 4.061 0.181 1.00 0.00 N ATOM 0 H HIS A 31 -1.353 7.796 1.131 1.00 0.00 H new ATOM 0 HA HIS A 31 0.977 7.882 2.535 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.065 5.767 2.337 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.292 5.952 0.632 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.984 5.966 2.645 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.268 4.224 -0.756 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.768 4.465 1.629 1.00 0.00 H new ATOM 448 N HIS A 32 1.606 8.023 -0.713 1.00 0.00 N ATOM 449 CA HIS A 32 2.619 8.396 -1.694 1.00 0.00 C ATOM 450 C HIS A 32 3.497 9.525 -1.164 1.00 0.00 C ATOM 451 O HIS A 32 4.689 9.592 -1.466 1.00 0.00 O ATOM 452 CB HIS A 32 1.959 8.820 -3.006 1.00 0.00 C ATOM 453 CG HIS A 32 2.909 8.887 -4.161 1.00 0.00 C ATOM 454 ND1 HIS A 32 2.834 9.852 -5.143 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.962 8.101 -4.487 1.00 0.00 C ATOM 456 CE1 HIS A 32 3.799 9.656 -6.024 1.00 0.00 C ATOM 457 NE2 HIS A 32 4.498 8.600 -5.649 1.00 0.00 N ATOM 0 H HIS A 32 0.712 7.742 -1.116 1.00 0.00 H new ATOM 0 HA HIS A 32 3.248 7.525 -1.879 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.160 8.118 -3.244 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.495 9.797 -2.871 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.315 7.242 -3.936 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.985 10.257 -6.902 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.305 8.217 -6.142 1.00 0.00 H new ATOM 465 N MET A 33 2.901 10.412 -0.374 1.00 0.00 N ATOM 466 CA MET A 33 3.629 11.538 0.198 1.00 0.00 C ATOM 467 C MET A 33 4.981 11.090 0.744 1.00 0.00 C ATOM 468 O MET A 33 6.012 11.695 0.451 1.00 0.00 O ATOM 469 CB MET A 33 2.808 12.193 1.311 1.00 0.00 C ATOM 470 CG MET A 33 1.653 13.037 0.797 1.00 0.00 C ATOM 471 SD MET A 33 2.189 14.327 -0.343 1.00 0.00 S ATOM 472 CE MET A 33 0.833 14.330 -1.513 1.00 0.00 C ATOM 0 H MET A 33 1.915 10.372 -0.115 1.00 0.00 H new ATOM 0 HA MET A 33 3.800 12.267 -0.594 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.416 11.416 1.967 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.464 12.819 1.915 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.931 12.392 0.296 1.00 0.00 H new ATOM 0 HG3 MET A 33 1.139 13.495 1.642 1.00 0.00 H new ATOM 0 HE1 MET A 33 1.018 15.079 -2.283 1.00 0.00 H new ATOM 0 HE2 MET A 33 0.750 13.347 -1.976 1.00 0.00 H new ATOM 0 HE3 MET A 33 -0.096 14.566 -0.993 1.00 0.00 H new ATOM 482 N VAL A 34 4.970 10.026 1.541 1.00 0.00 N ATOM 483 CA VAL A 34 6.195 9.496 2.128 1.00 0.00 C ATOM 484 C VAL A 34 7.251 9.241 1.058 1.00 0.00 C ATOM 485 O VAL A 34 8.449 9.376 1.308 1.00 0.00 O ATOM 486 CB VAL A 34 5.930 8.187 2.894 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.867 8.399 3.961 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.520 7.081 1.934 1.00 0.00 C ATOM 0 H VAL A 34 4.125 9.514 1.795 1.00 0.00 H new ATOM 0 HA VAL A 34 6.563 10.248 2.826 1.00 0.00 H new ATOM 0 HB VAL A 34 6.852 7.883 3.389 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.693 7.463 4.492 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.205 9.159 4.666 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.940 8.727 3.491 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.337 6.163 2.493 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.611 7.374 1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.318 6.912 1.211 1.00 0.00 H new ATOM 498 N HIS A 35 6.798 8.873 -0.136 1.00 0.00 N ATOM 499 CA HIS A 35 7.704 8.600 -1.246 1.00 0.00 C ATOM 500 C HIS A 35 8.243 9.898 -1.841 1.00 0.00 C ATOM 501 O HIS A 35 9.376 9.951 -2.319 1.00 0.00 O ATOM 502 CB HIS A 35 6.990 7.788 -2.327 1.00 0.00 C ATOM 503 CG HIS A 35 6.679 6.382 -1.914 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.620 5.530 -1.375 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.522 5.681 -1.961 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.056 4.366 -1.110 1.00 0.00 C ATOM 507 NE2 HIS A 35 5.783 4.431 -1.456 1.00 0.00 N ATOM 0 H HIS A 35 5.810 8.757 -0.360 1.00 0.00 H new ATOM 0 HA HIS A 35 8.544 8.021 -0.862 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.062 8.293 -2.595 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.611 7.766 -3.223 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.599 5.763 -1.207 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.571 6.038 -2.327 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.551 3.507 -0.683 1.00 0.00 H new ATOM 515 N THR A 36 7.422 10.943 -1.807 1.00 0.00 N ATOM 516 CA THR A 36 7.814 12.240 -2.344 1.00 0.00 C ATOM 517 C THR A 36 8.418 13.124 -1.258 1.00 0.00 C ATOM 518 O THR A 36 8.389 14.350 -1.356 1.00 0.00 O ATOM 519 CB THR A 36 6.616 12.971 -2.978 1.00 0.00 C ATOM 520 OG1 THR A 36 5.610 13.213 -1.989 1.00 0.00 O ATOM 521 CG2 THR A 36 6.027 12.156 -4.120 1.00 0.00 C ATOM 0 H THR A 36 6.481 10.916 -1.413 1.00 0.00 H new ATOM 0 HA THR A 36 8.563 12.051 -3.113 1.00 0.00 H new ATOM 0 HB THR A 36 6.969 13.922 -3.376 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.841 12.736 -1.164 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.182 12.693 -4.552 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.787 12.000 -4.885 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.689 11.191 -3.742 1.00 0.00 H new