USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 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 162:sc= 0.245 USER MOD Set 1.2: A 18 CYS SG : rot -119:sc= -0.874 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.862 K(o=0.23,f=-2.9) USER MOD Set 2.1: A 24 GLN : amide:sc= 0 X(o=-0.28,f=-0.19) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.279 X(o=-0.28,f=-0.0096) 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 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc=-0.00754 X(o=-0.0075,f=-0.0075) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.280 -5.457 -2.399 1.00 0.00 N ATOM 125 CA PRO A 12 -14.157 -4.568 -3.557 1.00 0.00 C ATOM 126 C PRO A 12 -12.984 -3.602 -3.426 1.00 0.00 C ATOM 127 O PRO A 12 -12.745 -2.777 -4.308 1.00 0.00 O ATOM 128 CB PRO A 12 -15.483 -3.802 -3.558 1.00 0.00 C ATOM 129 CG PRO A 12 -15.940 -3.835 -2.140 1.00 0.00 C ATOM 130 CD PRO A 12 -15.466 -5.149 -1.583 1.00 0.00 C ATOM 0 HA PRO A 12 -13.967 -5.121 -4.477 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.349 -2.778 -3.907 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.211 -4.271 -4.220 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.525 -3.000 -1.576 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -17.025 -3.753 -2.078 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.216 -5.070 -0.525 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.228 -5.923 -1.674 1.00 0.00 H new ATOM 138 N TYR A 13 -12.256 -3.711 -2.320 1.00 0.00 N ATOM 139 CA TYR A 13 -11.109 -2.846 -2.073 1.00 0.00 C ATOM 140 C TYR A 13 -9.871 -3.668 -1.725 1.00 0.00 C ATOM 141 O TYR A 13 -9.862 -4.410 -0.744 1.00 0.00 O ATOM 142 CB TYR A 13 -11.418 -1.865 -0.940 1.00 0.00 C ATOM 143 CG TYR A 13 -12.768 -1.197 -1.069 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.962 -0.145 -1.955 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.849 -1.618 -0.304 1.00 0.00 C ATOM 146 CE1 TYR A 13 -14.194 0.469 -2.076 1.00 0.00 C ATOM 147 CE2 TYR A 13 -15.084 -1.011 -0.419 1.00 0.00 C ATOM 148 CZ TYR A 13 -15.252 0.032 -1.306 1.00 0.00 C ATOM 149 OH TYR A 13 -16.481 0.641 -1.423 1.00 0.00 O ATOM 0 H TYR A 13 -12.440 -4.389 -1.581 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.906 -2.285 -2.985 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.374 -2.396 0.011 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.644 -1.098 -0.913 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.136 0.199 -2.560 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.721 -2.434 0.392 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.328 1.286 -2.769 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.914 -1.351 0.182 1.00 0.00 H new ATOM 0 HH TYR A 13 -17.117 0.214 -0.812 1.00 0.00 H new ATOM 159 N GLU A 14 -8.829 -3.528 -2.538 1.00 0.00 N ATOM 160 CA GLU A 14 -7.586 -4.258 -2.318 1.00 0.00 C ATOM 161 C GLU A 14 -6.378 -3.389 -2.656 1.00 0.00 C ATOM 162 O GLU A 14 -6.245 -2.901 -3.778 1.00 0.00 O ATOM 163 CB GLU A 14 -7.562 -5.535 -3.160 1.00 0.00 C ATOM 164 CG GLU A 14 -6.452 -6.498 -2.774 1.00 0.00 C ATOM 165 CD GLU A 14 -5.965 -7.328 -3.946 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.693 -6.742 -5.015 1.00 0.00 O ATOM 167 OE2 GLU A 14 -5.857 -8.563 -3.795 1.00 0.00 O ATOM 0 H GLU A 14 -8.821 -2.916 -3.354 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.534 -4.527 -1.263 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.522 -6.042 -3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.449 -5.266 -4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.615 -5.935 -2.360 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.810 -7.162 -1.987 1.00 0.00 H new ATOM 174 N CYS A 15 -5.499 -3.201 -1.677 1.00 0.00 N ATOM 175 CA CYS A 15 -4.302 -2.391 -1.868 1.00 0.00 C ATOM 176 C CYS A 15 -3.345 -3.059 -2.851 1.00 0.00 C ATOM 177 O CYS A 15 -3.480 -4.243 -3.159 1.00 0.00 O ATOM 178 CB CYS A 15 -3.597 -2.161 -0.530 1.00 0.00 C ATOM 179 SG CYS A 15 -2.595 -0.641 -0.469 1.00 0.00 S ATOM 0 H CYS A 15 -5.594 -3.599 -0.743 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.607 -1.429 -2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.346 -2.122 0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.954 -3.016 -0.318 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.358 -0.327 0.770 1.00 0.00 H new ATOM 184 N LYS A 16 -2.378 -2.290 -3.341 1.00 0.00 N ATOM 185 CA LYS A 16 -1.397 -2.806 -4.288 1.00 0.00 C ATOM 186 C LYS A 16 -0.042 -3.004 -3.615 1.00 0.00 C ATOM 187 O LYS A 16 0.723 -3.894 -3.987 1.00 0.00 O ATOM 188 CB LYS A 16 -1.253 -1.851 -5.475 1.00 0.00 C ATOM 189 CG LYS A 16 -2.483 -1.796 -6.365 1.00 0.00 C ATOM 190 CD LYS A 16 -3.494 -0.783 -5.855 1.00 0.00 C ATOM 191 CE LYS A 16 -4.857 -0.982 -6.501 1.00 0.00 C ATOM 192 NZ LYS A 16 -5.802 0.115 -6.153 1.00 0.00 N ATOM 0 H LYS A 16 -2.253 -1.307 -3.098 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.750 -3.773 -4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.041 -0.849 -5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.395 -2.156 -6.074 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.187 -1.536 -7.381 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.945 -2.782 -6.410 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.587 -0.873 -4.773 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.136 0.226 -6.062 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.742 -1.032 -7.584 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.275 -1.936 -6.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.719 -0.058 -6.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.932 0.147 -5.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.416 1.023 -6.481 1.00 0.00 H new ATOM 206 N VAL A 17 0.247 -2.171 -2.621 1.00 0.00 N ATOM 207 CA VAL A 17 1.508 -2.256 -1.893 1.00 0.00 C ATOM 208 C VAL A 17 1.478 -3.390 -0.874 1.00 0.00 C ATOM 209 O VAL A 17 2.170 -4.396 -1.028 1.00 0.00 O ATOM 210 CB VAL A 17 1.828 -0.936 -1.167 1.00 0.00 C ATOM 211 CG1 VAL A 17 3.103 -1.072 -0.350 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.943 0.206 -2.166 1.00 0.00 C ATOM 0 H VAL A 17 -0.375 -1.429 -2.301 1.00 0.00 H new ATOM 0 HA VAL A 17 2.286 -2.454 -2.630 1.00 0.00 H new ATOM 0 HB VAL A 17 1.010 -0.709 -0.483 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.313 -0.130 0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.978 -1.862 0.391 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.933 -1.322 -1.010 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.169 1.131 -1.636 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.741 -0.010 -2.876 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.001 0.316 -2.703 1.00 0.00 H new ATOM 222 N CYS A 18 0.671 -3.220 0.168 1.00 0.00 N ATOM 223 CA CYS A 18 0.550 -4.228 1.214 1.00 0.00 C ATOM 224 C CYS A 18 -0.447 -5.311 0.813 1.00 0.00 C ATOM 225 O CYS A 18 -0.459 -6.402 1.384 1.00 0.00 O ATOM 226 CB CYS A 18 0.113 -3.579 2.529 1.00 0.00 C ATOM 227 SG CYS A 18 -1.606 -2.974 2.524 1.00 0.00 S ATOM 0 H CYS A 18 0.091 -2.393 0.310 1.00 0.00 H new ATOM 0 HA CYS A 18 1.527 -4.691 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.230 -4.303 3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.780 -2.745 2.750 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.614 -1.689 2.718 1.00 0.00 H new ATOM 232 N SER A 19 -1.283 -5.003 -0.174 1.00 0.00 N ATOM 233 CA SER A 19 -2.286 -5.948 -0.650 1.00 0.00 C ATOM 234 C SER A 19 -3.280 -6.288 0.456 1.00 0.00 C ATOM 235 O SER A 19 -3.577 -7.457 0.703 1.00 0.00 O ATOM 236 CB SER A 19 -1.614 -7.225 -1.158 1.00 0.00 C ATOM 237 OG SER A 19 -0.908 -6.986 -2.363 1.00 0.00 O ATOM 0 H SER A 19 -1.285 -4.106 -0.659 1.00 0.00 H new ATOM 0 HA SER A 19 -2.829 -5.481 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.928 -7.605 -0.401 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.367 -7.996 -1.321 1.00 0.00 H new ATOM 0 HG SER A 19 -0.486 -7.817 -2.666 1.00 0.00 H new ATOM 243 N LYS A 20 -3.792 -5.257 1.119 1.00 0.00 N ATOM 244 CA LYS A 20 -4.754 -5.443 2.199 1.00 0.00 C ATOM 245 C LYS A 20 -6.164 -5.083 1.740 1.00 0.00 C ATOM 246 O LYS A 20 -6.354 -4.152 0.958 1.00 0.00 O ATOM 247 CB LYS A 20 -4.367 -4.588 3.408 1.00 0.00 C ATOM 248 CG LYS A 20 -5.055 -5.008 4.695 1.00 0.00 C ATOM 249 CD LYS A 20 -4.418 -4.350 5.908 1.00 0.00 C ATOM 250 CE LYS A 20 -5.079 -3.018 6.231 1.00 0.00 C ATOM 251 NZ LYS A 20 -6.250 -3.185 7.136 1.00 0.00 N ATOM 0 H LYS A 20 -3.557 -4.283 0.927 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.741 -6.495 2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.287 -4.641 3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.611 -3.546 3.199 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.111 -4.742 4.648 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.004 -6.092 4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.498 -5.015 6.768 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.355 -4.195 5.723 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.351 -2.355 6.698 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.400 -2.538 5.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.673 -2.255 7.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.956 -3.797 6.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.940 -3.619 8.029 1.00 0.00 H new ATOM 265 N ALA A 21 -7.149 -5.828 2.231 1.00 0.00 N ATOM 266 CA ALA A 21 -8.541 -5.585 1.873 1.00 0.00 C ATOM 267 C ALA A 21 -9.244 -4.748 2.937 1.00 0.00 C ATOM 268 O ALA A 21 -8.936 -4.850 4.125 1.00 0.00 O ATOM 269 CB ALA A 21 -9.272 -6.904 1.669 1.00 0.00 C ATOM 0 H ALA A 21 -7.009 -6.604 2.877 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.557 -5.025 0.938 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.310 -6.707 1.402 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.792 -7.466 0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.238 -7.485 2.591 1.00 0.00 H new ATOM 275 N PHE A 22 -10.188 -3.920 2.504 1.00 0.00 N ATOM 276 CA PHE A 22 -10.933 -3.064 3.419 1.00 0.00 C ATOM 277 C PHE A 22 -12.434 -3.173 3.167 1.00 0.00 C ATOM 278 O PHE A 22 -12.867 -3.706 2.144 1.00 0.00 O ATOM 279 CB PHE A 22 -10.484 -1.609 3.270 1.00 0.00 C ATOM 280 CG PHE A 22 -8.997 -1.426 3.376 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.171 -1.726 2.305 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.426 -0.955 4.547 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.802 -1.559 2.399 1.00 0.00 C ATOM 284 CE2 PHE A 22 -7.058 -0.786 4.647 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.245 -1.089 3.572 1.00 0.00 C ATOM 0 H PHE A 22 -10.455 -3.824 1.524 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.728 -3.398 4.436 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.821 -1.230 2.305 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.972 -1.006 4.036 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.602 -2.095 1.386 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -9.057 -0.717 5.391 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.169 -1.796 1.556 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.625 -0.417 5.565 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.176 -0.959 3.649 1.00 0.00 H new ATOM 295 N THR A 23 -13.225 -2.666 4.107 1.00 0.00 N ATOM 296 CA THR A 23 -14.677 -2.707 3.989 1.00 0.00 C ATOM 297 C THR A 23 -15.223 -1.389 3.452 1.00 0.00 C ATOM 298 O THR A 23 -16.308 -1.347 2.873 1.00 0.00 O ATOM 299 CB THR A 23 -15.343 -3.012 5.344 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.765 -3.067 5.190 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.979 -1.955 6.375 1.00 0.00 C ATOM 0 H THR A 23 -12.884 -2.222 4.959 1.00 0.00 H new ATOM 0 HA THR A 23 -14.914 -3.507 3.288 1.00 0.00 H new ATOM 0 HB THR A 23 -14.979 -3.978 5.694 1.00 0.00 H new ATOM 0 HG1 THR A 23 -17.180 -3.263 6.056 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.461 -2.191 7.324 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.898 -1.937 6.511 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.317 -0.978 6.030 1.00 0.00 H new ATOM 309 N GLN A 24 -14.464 -0.316 3.649 1.00 0.00 N ATOM 310 CA GLN A 24 -14.873 1.004 3.184 1.00 0.00 C ATOM 311 C GLN A 24 -13.755 1.674 2.392 1.00 0.00 C ATOM 312 O GLN A 24 -12.616 1.206 2.390 1.00 0.00 O ATOM 313 CB GLN A 24 -15.273 1.884 4.370 1.00 0.00 C ATOM 314 CG GLN A 24 -16.491 1.374 5.123 1.00 0.00 C ATOM 315 CD GLN A 24 -17.070 2.411 6.065 1.00 0.00 C ATOM 316 OE1 GLN A 24 -16.375 2.932 6.938 1.00 0.00 O ATOM 317 NE2 GLN A 24 -18.351 2.717 5.893 1.00 0.00 N ATOM 0 H GLN A 24 -13.563 -0.335 4.127 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.733 0.879 2.527 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.432 1.953 5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.474 2.893 4.011 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.256 1.071 4.407 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.216 0.485 5.691 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -18.890 2.261 5.157 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -18.796 3.408 6.497 1.00 0.00 H new ATOM 326 N LYS A 25 -14.087 2.771 1.721 1.00 0.00 N ATOM 327 CA LYS A 25 -13.111 3.507 0.926 1.00 0.00 C ATOM 328 C LYS A 25 -12.201 4.344 1.819 1.00 0.00 C ATOM 329 O LYS A 25 -10.978 4.222 1.763 1.00 0.00 O ATOM 330 CB LYS A 25 -13.823 4.410 -0.085 1.00 0.00 C ATOM 331 CG LYS A 25 -14.782 3.664 -0.996 1.00 0.00 C ATOM 332 CD LYS A 25 -15.550 4.618 -1.896 1.00 0.00 C ATOM 333 CE LYS A 25 -16.063 3.915 -3.144 1.00 0.00 C ATOM 334 NZ LYS A 25 -17.281 4.575 -3.691 1.00 0.00 N ATOM 0 H LYS A 25 -15.025 3.171 1.712 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.497 2.784 0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.373 5.182 0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -13.076 4.918 -0.695 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.226 2.953 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -15.483 3.086 -0.394 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -16.389 5.043 -1.346 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -14.904 5.448 -2.184 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -15.282 3.908 -3.904 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.288 2.875 -2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -17.600 4.067 -4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -18.035 4.560 -2.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -17.060 5.560 -3.940 1.00 0.00 H new ATOM 348 N ALA A 26 -12.807 5.193 2.643 1.00 0.00 N ATOM 349 CA ALA A 26 -12.051 6.047 3.550 1.00 0.00 C ATOM 350 C ALA A 26 -10.892 5.285 4.184 1.00 0.00 C ATOM 351 O ALA A 26 -9.782 5.806 4.300 1.00 0.00 O ATOM 352 CB ALA A 26 -12.965 6.613 4.627 1.00 0.00 C ATOM 0 H ALA A 26 -13.819 5.307 2.701 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.636 6.872 2.971 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.387 7.249 5.297 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -13.756 7.201 4.161 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.408 5.795 5.195 1.00 0.00 H new ATOM 358 N HIS A 27 -11.156 4.048 4.593 1.00 0.00 N ATOM 359 CA HIS A 27 -10.134 3.214 5.216 1.00 0.00 C ATOM 360 C HIS A 27 -8.962 2.990 4.265 1.00 0.00 C ATOM 361 O HIS A 27 -7.813 3.276 4.601 1.00 0.00 O ATOM 362 CB HIS A 27 -10.729 1.870 5.637 1.00 0.00 C ATOM 363 CG HIS A 27 -11.715 1.977 6.760 1.00 0.00 C ATOM 364 ND1 HIS A 27 -11.873 0.998 7.718 1.00 0.00 N ATOM 365 CD2 HIS A 27 -12.595 2.956 7.075 1.00 0.00 C ATOM 366 CE1 HIS A 27 -12.809 1.370 8.573 1.00 0.00 C ATOM 367 NE2 HIS A 27 -13.263 2.554 8.206 1.00 0.00 N ATOM 0 H HIS A 27 -12.069 3.601 4.504 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.767 3.733 6.101 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.219 1.413 4.777 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.921 1.202 5.936 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.744 3.881 6.537 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.146 0.802 9.427 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.991 3.084 8.684 1.00 0.00 H new ATOM 375 N LEU A 28 -9.261 2.475 3.077 1.00 0.00 N ATOM 376 CA LEU A 28 -8.233 2.211 2.077 1.00 0.00 C ATOM 377 C LEU A 28 -7.556 3.505 1.637 1.00 0.00 C ATOM 378 O LEU A 28 -6.339 3.650 1.751 1.00 0.00 O ATOM 379 CB LEU A 28 -8.842 1.503 0.865 1.00 0.00 C ATOM 380 CG LEU A 28 -8.010 1.532 -0.417 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.851 0.551 -0.325 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.881 1.219 -1.625 1.00 0.00 C ATOM 0 H LEU A 28 -10.207 2.232 2.783 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.480 1.564 2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.026 0.462 1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.812 1.954 0.655 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.601 2.535 -0.539 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.271 0.586 -1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.212 0.820 0.516 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.238 -0.457 -0.178 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.272 1.244 -2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.320 0.228 -1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.676 1.961 -1.702 1.00 0.00 H new ATOM 394 N ALA A 29 -8.353 4.443 1.137 1.00 0.00 N ATOM 395 CA ALA A 29 -7.831 5.727 0.685 1.00 0.00 C ATOM 396 C ALA A 29 -6.947 6.366 1.750 1.00 0.00 C ATOM 397 O ALA A 29 -5.803 6.733 1.481 1.00 0.00 O ATOM 398 CB ALA A 29 -8.974 6.661 0.316 1.00 0.00 C ATOM 0 H ALA A 29 -9.362 4.338 1.035 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.219 5.551 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.570 7.616 -0.020 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.564 6.215 -0.485 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.608 6.822 1.188 1.00 0.00 H new ATOM 404 N GLN A 30 -7.484 6.496 2.959 1.00 0.00 N ATOM 405 CA GLN A 30 -6.742 7.093 4.064 1.00 0.00 C ATOM 406 C GLN A 30 -5.483 6.289 4.371 1.00 0.00 C ATOM 407 O GLN A 30 -4.511 6.820 4.908 1.00 0.00 O ATOM 408 CB GLN A 30 -7.624 7.179 5.310 1.00 0.00 C ATOM 409 CG GLN A 30 -7.085 8.122 6.374 1.00 0.00 C ATOM 410 CD GLN A 30 -7.300 9.581 6.023 1.00 0.00 C ATOM 411 OE1 GLN A 30 -8.398 10.115 6.185 1.00 0.00 O ATOM 412 NE2 GLN A 30 -6.250 10.235 5.540 1.00 0.00 N ATOM 0 H GLN A 30 -8.429 6.196 3.198 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.445 8.099 3.768 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.621 7.507 5.017 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.730 6.183 5.739 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.571 7.906 7.326 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.019 7.938 6.511 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.359 9.753 5.422 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.335 11.219 5.287 1.00 0.00 H new ATOM 421 N HIS A 31 -5.508 5.005 4.028 1.00 0.00 N ATOM 422 CA HIS A 31 -4.368 4.127 4.268 1.00 0.00 C ATOM 423 C HIS A 31 -3.273 4.364 3.232 1.00 0.00 C ATOM 424 O HIS A 31 -2.095 4.462 3.573 1.00 0.00 O ATOM 425 CB HIS A 31 -4.809 2.663 4.236 1.00 0.00 C ATOM 426 CG HIS A 31 -3.706 1.713 3.886 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.647 1.446 4.729 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.501 0.963 2.778 1.00 0.00 C ATOM 429 CE1 HIS A 31 -1.838 0.575 4.154 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.334 0.265 2.969 1.00 0.00 N ATOM 0 H HIS A 31 -6.305 4.549 3.583 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.966 4.355 5.255 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.214 2.393 5.211 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.617 2.551 3.513 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.510 1.857 5.652 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.137 0.921 1.906 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.926 0.183 4.580 1.00 0.00 H new