USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=5 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 24 GLN : amide:sc= -0.701 K(o=-2.4,f=-1.2) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -1.7 X(o=-2.4,f=-2.2!) USER MOD Set 2.1: A 15 CYS SG : rot 130:sc= -0.397 USER MOD Set 2.2: A 18 CYS SG : rot -38:sc= -0.795 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.82 X(o=-3,f=-3.5) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.13 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -56:sc= 0.0308 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -21:sc= 0.115 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -2.52! C(o=-2.5!,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -14.146 -4.955 -2.662 1.00 0.00 N ATOM 125 CA PRO A 12 -13.979 -4.073 -3.821 1.00 0.00 C ATOM 126 C PRO A 12 -12.745 -3.186 -3.701 1.00 0.00 C ATOM 127 O PRO A 12 -12.262 -2.640 -4.693 1.00 0.00 O ATOM 128 CB PRO A 12 -15.252 -3.223 -3.805 1.00 0.00 C ATOM 129 CG PRO A 12 -15.695 -3.230 -2.383 1.00 0.00 C ATOM 130 CD PRO A 12 -15.301 -4.573 -1.833 1.00 0.00 C ATOM 0 HA PRO A 12 -13.836 -4.635 -4.744 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.055 -2.209 -4.153 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.016 -3.642 -4.460 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.221 -2.424 -1.823 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.772 -3.079 -2.309 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -15.036 -4.513 -0.777 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -16.113 -5.296 -1.917 1.00 0.00 H new ATOM 138 N TYR A 13 -12.238 -3.047 -2.481 1.00 0.00 N ATOM 139 CA TYR A 13 -11.060 -2.225 -2.231 1.00 0.00 C ATOM 140 C TYR A 13 -9.873 -3.086 -1.813 1.00 0.00 C ATOM 141 O TYR A 13 -9.883 -3.700 -0.747 1.00 0.00 O ATOM 142 CB TYR A 13 -11.358 -1.186 -1.149 1.00 0.00 C ATOM 143 CG TYR A 13 -12.581 -0.345 -1.436 1.00 0.00 C ATOM 144 CD1 TYR A 13 -12.490 0.806 -2.210 1.00 0.00 C ATOM 145 CD2 TYR A 13 -13.827 -0.699 -0.934 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.604 1.578 -2.475 1.00 0.00 C ATOM 147 CE2 TYR A 13 -14.946 0.066 -1.195 1.00 0.00 C ATOM 148 CZ TYR A 13 -14.830 1.204 -1.966 1.00 0.00 C ATOM 149 OH TYR A 13 -15.943 1.970 -2.227 1.00 0.00 O ATOM 0 H TYR A 13 -12.625 -3.493 -1.649 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.803 -1.711 -3.158 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.494 -1.696 -0.195 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.494 -0.530 -1.039 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.532 1.102 -2.611 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.922 -1.588 -0.329 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.516 2.470 -3.078 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.907 -0.225 -0.798 1.00 0.00 H new ATOM 0 HH TYR A 13 -16.726 1.567 -1.796 1.00 0.00 H new ATOM 159 N GLU A 14 -8.850 -3.124 -2.661 1.00 0.00 N ATOM 160 CA GLU A 14 -7.654 -3.910 -2.380 1.00 0.00 C ATOM 161 C GLU A 14 -6.392 -3.104 -2.672 1.00 0.00 C ATOM 162 O GLU A 14 -6.237 -2.545 -3.758 1.00 0.00 O ATOM 163 CB GLU A 14 -7.655 -5.196 -3.209 1.00 0.00 C ATOM 164 CG GLU A 14 -6.503 -6.131 -2.884 1.00 0.00 C ATOM 165 CD GLU A 14 -5.261 -5.834 -3.701 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.260 -4.820 -4.431 1.00 0.00 O ATOM 167 OE2 GLU A 14 -4.290 -6.614 -3.613 1.00 0.00 O ATOM 0 H GLU A 14 -8.825 -2.620 -3.548 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.661 -4.169 -1.321 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.596 -5.722 -3.047 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.614 -4.936 -4.267 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.263 -6.051 -1.824 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.814 -7.160 -3.064 1.00 0.00 H new ATOM 174 N CYS A 15 -5.493 -3.049 -1.696 1.00 0.00 N ATOM 175 CA CYS A 15 -4.244 -2.311 -1.846 1.00 0.00 C ATOM 176 C CYS A 15 -3.220 -3.129 -2.627 1.00 0.00 C ATOM 177 O CYS A 15 -3.088 -4.337 -2.426 1.00 0.00 O ATOM 178 CB CYS A 15 -3.678 -1.941 -0.474 1.00 0.00 C ATOM 179 SG CYS A 15 -2.143 -0.963 -0.542 1.00 0.00 S ATOM 0 H CYS A 15 -5.606 -3.507 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.455 -1.398 -2.403 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.431 -1.378 0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.489 -2.856 0.088 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.260 0.082 0.222 1.00 0.00 H new ATOM 184 N LYS A 16 -2.496 -2.463 -3.520 1.00 0.00 N ATOM 185 CA LYS A 16 -1.482 -3.125 -4.332 1.00 0.00 C ATOM 186 C LYS A 16 -0.083 -2.839 -3.795 1.00 0.00 C ATOM 187 O LYS A 16 0.898 -2.878 -4.538 1.00 0.00 O ATOM 188 CB LYS A 16 -1.584 -2.666 -5.788 1.00 0.00 C ATOM 189 CG LYS A 16 -2.872 -3.094 -6.472 1.00 0.00 C ATOM 190 CD LYS A 16 -2.823 -2.829 -7.967 1.00 0.00 C ATOM 191 CE LYS A 16 -3.344 -1.441 -8.305 1.00 0.00 C ATOM 192 NZ LYS A 16 -4.811 -1.446 -8.560 1.00 0.00 N ATOM 0 H LYS A 16 -2.593 -1.464 -3.700 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.659 -4.199 -4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.507 -1.579 -5.824 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.736 -3.064 -6.346 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.044 -4.156 -6.295 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.714 -2.558 -6.034 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.797 -2.930 -8.322 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.417 -3.579 -8.490 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.120 -0.759 -7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.824 -1.062 -9.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.127 -0.482 -8.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.022 -2.077 -9.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.310 -1.783 -7.712 1.00 0.00 H new ATOM 206 N VAL A 17 0.002 -2.554 -2.500 1.00 0.00 N ATOM 207 CA VAL A 17 1.281 -2.264 -1.863 1.00 0.00 C ATOM 208 C VAL A 17 1.589 -3.274 -0.763 1.00 0.00 C ATOM 209 O VAL A 17 2.734 -3.694 -0.593 1.00 0.00 O ATOM 210 CB VAL A 17 1.301 -0.846 -1.262 1.00 0.00 C ATOM 211 CG1 VAL A 17 2.638 -0.568 -0.593 1.00 0.00 C ATOM 212 CG2 VAL A 17 1.006 0.191 -2.335 1.00 0.00 C ATOM 0 H VAL A 17 -0.800 -2.518 -1.871 1.00 0.00 H new ATOM 0 HA VAL A 17 2.043 -2.332 -2.639 1.00 0.00 H new ATOM 0 HB VAL A 17 0.522 -0.781 -0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.633 0.438 -0.174 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.803 -1.292 0.205 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.437 -0.651 -1.329 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.024 1.187 -1.893 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.761 0.128 -3.119 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.022 0.002 -2.763 1.00 0.00 H new ATOM 222 N CYS A 18 0.559 -3.662 -0.019 1.00 0.00 N ATOM 223 CA CYS A 18 0.717 -4.624 1.065 1.00 0.00 C ATOM 224 C CYS A 18 -0.356 -5.706 0.994 1.00 0.00 C ATOM 225 O CYS A 18 -0.496 -6.518 1.909 1.00 0.00 O ATOM 226 CB CYS A 18 0.652 -3.914 2.419 1.00 0.00 C ATOM 227 SG CYS A 18 -0.845 -2.903 2.656 1.00 0.00 S ATOM 0 H CYS A 18 -0.395 -3.325 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 18 1.693 -5.098 0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.703 -4.660 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.529 -3.276 2.525 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.159 -2.323 1.536 1.00 0.00 H new ATOM 232 N SER A 19 -1.112 -5.711 -0.100 1.00 0.00 N ATOM 233 CA SER A 19 -2.175 -6.691 -0.290 1.00 0.00 C ATOM 234 C SER A 19 -3.184 -6.626 0.853 1.00 0.00 C ATOM 235 O SER A 19 -3.635 -7.654 1.358 1.00 0.00 O ATOM 236 CB SER A 19 -1.587 -8.100 -0.387 1.00 0.00 C ATOM 237 OG SER A 19 -2.502 -8.993 -0.999 1.00 0.00 O ATOM 0 H SER A 19 -1.008 -5.048 -0.868 1.00 0.00 H new ATOM 0 HA SER A 19 -2.691 -6.456 -1.221 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.661 -8.072 -0.962 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.333 -8.461 0.610 1.00 0.00 H new ATOM 0 HG SER A 19 -3.347 -8.987 -0.503 1.00 0.00 H new ATOM 243 N LYS A 20 -3.534 -5.409 1.256 1.00 0.00 N ATOM 244 CA LYS A 20 -4.490 -5.207 2.338 1.00 0.00 C ATOM 245 C LYS A 20 -5.868 -4.854 1.787 1.00 0.00 C ATOM 246 O LYS A 20 -5.987 -4.102 0.820 1.00 0.00 O ATOM 247 CB LYS A 20 -4.005 -4.099 3.275 1.00 0.00 C ATOM 248 CG LYS A 20 -4.802 -3.999 4.564 1.00 0.00 C ATOM 249 CD LYS A 20 -4.319 -2.849 5.431 1.00 0.00 C ATOM 250 CE LYS A 20 -5.168 -2.701 6.684 1.00 0.00 C ATOM 251 NZ LYS A 20 -4.634 -3.511 7.814 1.00 0.00 N ATOM 0 H LYS A 20 -3.170 -4.548 0.849 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.569 -6.139 2.898 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.957 -4.274 3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.056 -3.144 2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.858 -3.861 4.330 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.718 -4.934 5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.279 -3.016 5.712 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.349 -1.922 4.858 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.206 -1.651 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.191 -3.009 6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.240 -3.383 8.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.622 -4.516 7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.667 -3.200 8.037 1.00 0.00 H new ATOM 265 N ALA A 21 -6.907 -5.401 2.409 1.00 0.00 N ATOM 266 CA ALA A 21 -8.277 -5.141 1.983 1.00 0.00 C ATOM 267 C ALA A 21 -9.046 -4.367 3.049 1.00 0.00 C ATOM 268 O ALA A 21 -8.805 -4.532 4.245 1.00 0.00 O ATOM 269 CB ALA A 21 -8.987 -6.448 1.662 1.00 0.00 C ATOM 0 H ALA A 21 -6.826 -6.027 3.210 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.241 -4.529 1.082 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.009 -6.239 1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.457 -6.963 0.861 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.005 -7.080 2.550 1.00 0.00 H new ATOM 275 N PHE A 22 -9.971 -3.522 2.608 1.00 0.00 N ATOM 276 CA PHE A 22 -10.775 -2.721 3.524 1.00 0.00 C ATOM 277 C PHE A 22 -12.258 -2.831 3.185 1.00 0.00 C ATOM 278 O PHE A 22 -12.636 -2.901 2.015 1.00 0.00 O ATOM 279 CB PHE A 22 -10.335 -1.257 3.475 1.00 0.00 C ATOM 280 CG PHE A 22 -8.844 -1.078 3.458 1.00 0.00 C ATOM 281 CD1 PHE A 22 -8.127 -1.238 2.284 1.00 0.00 C ATOM 282 CD2 PHE A 22 -8.159 -0.752 4.618 1.00 0.00 C ATOM 283 CE1 PHE A 22 -6.754 -1.074 2.265 1.00 0.00 C ATOM 284 CE2 PHE A 22 -6.787 -0.587 4.605 1.00 0.00 C ATOM 285 CZ PHE A 22 -6.084 -0.749 3.427 1.00 0.00 C ATOM 0 H PHE A 22 -10.183 -3.374 1.621 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.623 -3.105 4.533 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.759 -0.788 2.587 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.746 -0.734 4.338 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -8.646 -1.494 1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.703 -0.626 5.542 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.207 -1.200 1.342 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -6.265 -0.332 5.515 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.012 -0.622 3.415 1.00 0.00 H new ATOM 295 N THR A 23 -13.096 -2.845 4.217 1.00 0.00 N ATOM 296 CA THR A 23 -14.538 -2.947 4.030 1.00 0.00 C ATOM 297 C THR A 23 -15.131 -1.615 3.587 1.00 0.00 C ATOM 298 O THR A 23 -16.257 -1.560 3.093 1.00 0.00 O ATOM 299 CB THR A 23 -15.241 -3.405 5.322 1.00 0.00 C ATOM 300 OG1 THR A 23 -16.651 -3.516 5.099 1.00 0.00 O ATOM 301 CG2 THR A 23 -14.977 -2.428 6.457 1.00 0.00 C ATOM 0 H THR A 23 -12.800 -2.787 5.192 1.00 0.00 H new ATOM 0 HA THR A 23 -14.704 -3.692 3.251 1.00 0.00 H new ATOM 0 HB THR A 23 -14.840 -4.379 5.602 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.902 -2.978 4.319 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.483 -2.772 7.359 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.905 -2.368 6.643 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.353 -1.442 6.184 1.00 0.00 H new ATOM 309 N GLN A 24 -14.366 -0.543 3.766 1.00 0.00 N ATOM 310 CA GLN A 24 -14.817 0.790 3.385 1.00 0.00 C ATOM 311 C GLN A 24 -13.745 1.518 2.580 1.00 0.00 C ATOM 312 O GLN A 24 -12.551 1.278 2.757 1.00 0.00 O ATOM 313 CB GLN A 24 -15.179 1.604 4.628 1.00 0.00 C ATOM 314 CG GLN A 24 -16.453 1.136 5.313 1.00 0.00 C ATOM 315 CD GLN A 24 -16.584 1.665 6.727 1.00 0.00 C ATOM 316 OE1 GLN A 24 -16.805 2.858 6.938 1.00 0.00 O ATOM 317 NE2 GLN A 24 -16.448 0.779 7.706 1.00 0.00 N ATOM 0 H GLN A 24 -13.431 -0.572 4.173 1.00 0.00 H new ATOM 0 HA GLN A 24 -15.704 0.681 2.760 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -14.354 1.552 5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -15.292 2.651 4.346 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -17.315 1.457 4.728 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -16.470 0.046 5.334 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.265 -0.200 7.486 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.526 1.077 8.678 1.00 0.00 H new ATOM 326 N LYS A 25 -14.180 2.408 1.694 1.00 0.00 N ATOM 327 CA LYS A 25 -13.259 3.172 0.862 1.00 0.00 C ATOM 328 C LYS A 25 -12.400 4.101 1.713 1.00 0.00 C ATOM 329 O LYS A 25 -11.172 4.028 1.682 1.00 0.00 O ATOM 330 CB LYS A 25 -14.034 3.986 -0.177 1.00 0.00 C ATOM 331 CG LYS A 25 -13.151 4.875 -1.035 1.00 0.00 C ATOM 332 CD LYS A 25 -13.889 6.123 -1.490 1.00 0.00 C ATOM 333 CE LYS A 25 -12.956 7.099 -2.191 1.00 0.00 C ATOM 334 NZ LYS A 25 -12.520 6.590 -3.521 1.00 0.00 N ATOM 0 H LYS A 25 -15.165 2.618 1.534 1.00 0.00 H new ATOM 0 HA LYS A 25 -12.603 2.469 0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -14.585 3.303 -0.824 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -14.771 4.605 0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -12.264 5.162 -0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -12.808 4.316 -1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.698 5.843 -2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -14.347 6.610 -0.629 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.460 8.057 -2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.081 7.278 -1.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.886 7.283 -3.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.017 5.688 -3.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.353 6.443 -4.126 1.00 0.00 H new ATOM 348 N ALA A 26 -13.053 4.974 2.473 1.00 0.00 N ATOM 349 CA ALA A 26 -12.348 5.914 3.335 1.00 0.00 C ATOM 350 C ALA A 26 -11.160 5.247 4.020 1.00 0.00 C ATOM 351 O ALA A 26 -10.095 5.849 4.164 1.00 0.00 O ATOM 352 CB ALA A 26 -13.299 6.494 4.372 1.00 0.00 C ATOM 0 H ALA A 26 -14.070 5.050 2.509 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.967 6.724 2.713 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.759 7.195 5.009 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -14.113 7.015 3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.707 5.688 4.983 1.00 0.00 H new ATOM 358 N HIS A 27 -11.349 4.000 4.441 1.00 0.00 N ATOM 359 CA HIS A 27 -10.292 3.251 5.111 1.00 0.00 C ATOM 360 C HIS A 27 -9.101 3.043 4.181 1.00 0.00 C ATOM 361 O HIS A 27 -7.948 3.194 4.587 1.00 0.00 O ATOM 362 CB HIS A 27 -10.821 1.900 5.592 1.00 0.00 C ATOM 363 CG HIS A 27 -11.779 2.006 6.738 1.00 0.00 C ATOM 364 ND1 HIS A 27 -12.744 1.057 7.003 1.00 0.00 N ATOM 365 CD2 HIS A 27 -11.917 2.956 7.692 1.00 0.00 C ATOM 366 CE1 HIS A 27 -13.434 1.419 8.070 1.00 0.00 C ATOM 367 NE2 HIS A 27 -12.952 2.568 8.507 1.00 0.00 N ATOM 0 H HIS A 27 -12.224 3.487 4.330 1.00 0.00 H new ATOM 0 HA HIS A 27 -9.961 3.830 5.973 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -11.315 1.396 4.761 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -9.979 1.274 5.889 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -11.323 3.853 7.793 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.253 0.869 8.510 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.293 3.084 9.318 1.00 0.00 H new ATOM 375 N LEU A 28 -9.386 2.693 2.931 1.00 0.00 N ATOM 376 CA LEU A 28 -8.339 2.462 1.943 1.00 0.00 C ATOM 377 C LEU A 28 -7.585 3.752 1.637 1.00 0.00 C ATOM 378 O LEU A 28 -6.362 3.813 1.763 1.00 0.00 O ATOM 379 CB LEU A 28 -8.940 1.893 0.657 1.00 0.00 C ATOM 380 CG LEU A 28 -8.033 1.912 -0.574 1.00 0.00 C ATOM 381 CD1 LEU A 28 -6.896 0.914 -0.415 1.00 0.00 C ATOM 382 CD2 LEU A 28 -8.835 1.613 -1.832 1.00 0.00 C ATOM 0 H LEU A 28 -10.334 2.563 2.578 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.635 1.741 2.358 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.241 0.863 0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.846 2.453 0.425 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.603 2.909 -0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.261 0.942 -1.301 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.305 1.173 0.463 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.306 -0.089 -0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.173 1.631 -2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.293 0.628 -1.746 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.614 2.366 -1.955 1.00 0.00 H new ATOM 394 N ALA A 29 -8.323 4.783 1.237 1.00 0.00 N ATOM 395 CA ALA A 29 -7.725 6.073 0.918 1.00 0.00 C ATOM 396 C ALA A 29 -6.932 6.618 2.101 1.00 0.00 C ATOM 397 O ALA A 29 -5.928 7.307 1.922 1.00 0.00 O ATOM 398 CB ALA A 29 -8.800 7.064 0.500 1.00 0.00 C ATOM 0 H ALA A 29 -9.336 4.749 1.126 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.035 5.930 0.086 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -8.339 8.023 0.265 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -9.321 6.686 -0.380 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -9.512 7.194 1.315 1.00 0.00 H new ATOM 404 N GLN A 30 -7.390 6.305 3.309 1.00 0.00 N ATOM 405 CA GLN A 30 -6.723 6.766 4.521 1.00 0.00 C ATOM 406 C GLN A 30 -5.501 5.907 4.830 1.00 0.00 C ATOM 407 O GLN A 30 -4.643 6.292 5.625 1.00 0.00 O ATOM 408 CB GLN A 30 -7.692 6.739 5.704 1.00 0.00 C ATOM 409 CG GLN A 30 -7.256 7.613 6.868 1.00 0.00 C ATOM 410 CD GLN A 30 -6.177 6.965 7.713 1.00 0.00 C ATOM 411 OE1 GLN A 30 -5.051 7.458 7.787 1.00 0.00 O ATOM 412 NE2 GLN A 30 -6.515 5.853 8.355 1.00 0.00 N ATOM 0 H GLN A 30 -8.219 5.735 3.474 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.392 7.791 4.355 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.675 7.064 5.365 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.799 5.712 6.052 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.889 8.565 6.485 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.120 7.833 7.495 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.460 5.479 8.265 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.830 5.372 8.938 1.00 0.00 H new ATOM 421 N HIS A 31 -5.429 4.740 4.197 1.00 0.00 N ATOM 422 CA HIS A 31 -4.311 3.826 4.405 1.00 0.00 C ATOM 423 C HIS A 31 -3.240 4.027 3.337 1.00 0.00 C ATOM 424 O HIS A 31 -2.079 4.290 3.652 1.00 0.00 O ATOM 425 CB HIS A 31 -4.800 2.377 4.387 1.00 0.00 C ATOM 426 CG HIS A 31 -3.739 1.392 4.004 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.962 0.725 4.928 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.329 0.960 2.789 1.00 0.00 C ATOM 429 CE1 HIS A 31 -2.119 -0.073 4.297 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.322 0.050 2.998 1.00 0.00 N ATOM 0 H HIS A 31 -6.131 4.405 3.537 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.873 4.042 5.379 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.184 2.119 5.374 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.633 2.292 3.689 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.721 1.273 1.832 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.388 -0.716 4.764 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.814 -0.450 2.268 1.00 0.00 H new