USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 177 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 12 CYS SG : rot 141:sc= 2.02 USER MOD Set 1.2: A 15 CYS SG : rot -42:sc= 1.11 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.636 K(o=4,f=-3.1) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.267 K(o=4,f=-2.7) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 21:sc= -0.321 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HE2:sc= 0.585 K(o=0.59,f=-2.1!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 3.228 5.840 1.840 1.00 0.00 N ATOM 126 CA ALA A 11 3.919 4.591 2.172 1.00 0.00 C ATOM 127 C ALA A 11 3.109 3.678 3.120 1.00 0.00 C ATOM 128 O ALA A 11 2.244 4.136 3.870 1.00 0.00 O ATOM 129 CB ALA A 11 5.298 4.936 2.743 1.00 0.00 C ATOM 0 HA ALA A 11 4.034 4.006 1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.827 4.017 2.996 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.871 5.492 2.001 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.179 5.545 3.639 1.00 0.00 H new ATOM 135 N CYS A 12 3.421 2.381 3.101 1.00 0.00 N ATOM 136 CA CYS A 12 2.831 1.359 3.963 1.00 0.00 C ATOM 137 C CYS A 12 3.218 1.541 5.446 1.00 0.00 C ATOM 138 O CYS A 12 4.316 1.993 5.788 1.00 0.00 O ATOM 139 CB CYS A 12 3.223 -0.001 3.371 1.00 0.00 C ATOM 140 SG CYS A 12 2.525 -1.400 4.298 1.00 0.00 S ATOM 0 H CYS A 12 4.118 2.001 2.460 1.00 0.00 H new ATOM 0 HA CYS A 12 1.744 1.442 3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.886 -0.052 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.310 -0.086 3.357 1.00 0.00 H new ATOM 0 HG CYS A 12 2.146 -2.325 3.467 1.00 0.00 H new ATOM 145 N ASP A 13 2.289 1.185 6.336 1.00 0.00 N ATOM 146 CA ASP A 13 2.469 1.205 7.794 1.00 0.00 C ATOM 147 C ASP A 13 3.157 -0.067 8.331 1.00 0.00 C ATOM 148 O ASP A 13 3.569 -0.099 9.494 1.00 0.00 O ATOM 149 CB ASP A 13 1.103 1.408 8.471 1.00 0.00 C ATOM 150 CG ASP A 13 0.547 2.825 8.254 1.00 0.00 C ATOM 151 OD1 ASP A 13 1.121 3.791 8.815 1.00 0.00 O ATOM 152 OD2 ASP A 13 -0.483 2.975 7.555 1.00 0.00 O ATOM 0 H ASP A 13 1.362 0.865 6.056 1.00 0.00 H new ATOM 0 HA ASP A 13 3.133 2.035 8.034 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.394 0.678 8.079 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.198 1.218 9.540 1.00 0.00 H new ATOM 157 N TYR A 14 3.285 -1.110 7.501 1.00 0.00 N ATOM 158 CA TYR A 14 3.716 -2.455 7.910 1.00 0.00 C ATOM 159 C TYR A 14 5.000 -2.942 7.204 1.00 0.00 C ATOM 160 O TYR A 14 5.676 -3.833 7.726 1.00 0.00 O ATOM 161 CB TYR A 14 2.562 -3.437 7.652 1.00 0.00 C ATOM 162 CG TYR A 14 1.208 -3.036 8.216 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.887 -3.317 9.559 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.263 -2.391 7.390 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.373 -2.956 10.073 1.00 0.00 C ATOM 166 CE2 TYR A 14 -0.997 -2.027 7.900 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.319 -2.310 9.246 1.00 0.00 C ATOM 168 OH TYR A 14 -2.534 -1.960 9.754 1.00 0.00 O ATOM 0 H TYR A 14 3.087 -1.042 6.503 1.00 0.00 H new ATOM 0 HA TYR A 14 3.965 -2.409 8.970 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.460 -3.572 6.575 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.835 -4.406 8.070 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.608 -3.810 10.194 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.508 -2.175 6.361 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.617 -3.173 11.102 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.716 -1.532 7.264 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.067 -1.524 9.057 1.00 0.00 H new ATOM 178 N CYS A 15 5.342 -2.374 6.039 1.00 0.00 N ATOM 179 CA CYS A 15 6.542 -2.691 5.251 1.00 0.00 C ATOM 180 C CYS A 15 7.057 -1.472 4.449 1.00 0.00 C ATOM 181 O CYS A 15 6.540 -0.358 4.571 1.00 0.00 O ATOM 182 CB CYS A 15 6.251 -3.923 4.370 1.00 0.00 C ATOM 183 SG CYS A 15 5.128 -3.532 3.007 1.00 0.00 S ATOM 0 H CYS A 15 4.768 -1.653 5.602 1.00 0.00 H new ATOM 0 HA CYS A 15 7.361 -2.940 5.926 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.187 -4.311 3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.816 -4.712 4.983 1.00 0.00 H new ATOM 0 HG CYS A 15 4.173 -2.763 3.439 1.00 0.00 H new ATOM 188 N SER A 16 8.100 -1.674 3.640 1.00 0.00 N ATOM 189 CA SER A 16 8.788 -0.637 2.848 1.00 0.00 C ATOM 190 C SER A 16 8.176 -0.343 1.465 1.00 0.00 C ATOM 191 O SER A 16 8.830 0.206 0.573 1.00 0.00 O ATOM 192 CB SER A 16 10.292 -0.939 2.785 1.00 0.00 C ATOM 193 OG SER A 16 10.526 -2.222 2.219 1.00 0.00 O ATOM 0 H SER A 16 8.509 -2.599 3.510 1.00 0.00 H new ATOM 0 HA SER A 16 8.634 0.302 3.380 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.796 -0.177 2.191 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.719 -0.895 3.787 1.00 0.00 H new ATOM 0 HG SER A 16 11.490 -2.394 2.186 1.00 0.00 H new ATOM 199 N PHE A 17 6.899 -0.678 1.291 1.00 0.00 N ATOM 200 CA PHE A 17 6.107 -0.385 0.089 1.00 0.00 C ATOM 201 C PHE A 17 5.667 1.088 0.019 1.00 0.00 C ATOM 202 O PHE A 17 5.332 1.699 1.037 1.00 0.00 O ATOM 203 CB PHE A 17 4.895 -1.328 0.037 1.00 0.00 C ATOM 204 CG PHE A 17 3.917 -1.066 -1.098 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.150 -1.611 -2.375 1.00 0.00 C ATOM 206 CD2 PHE A 17 2.771 -0.274 -0.879 1.00 0.00 C ATOM 207 CE1 PHE A 17 3.243 -1.367 -3.424 1.00 0.00 C ATOM 208 CE2 PHE A 17 1.864 -0.036 -1.925 1.00 0.00 C ATOM 209 CZ PHE A 17 2.099 -0.581 -3.199 1.00 0.00 C ATOM 0 H PHE A 17 6.366 -1.177 2.003 1.00 0.00 H new ATOM 0 HA PHE A 17 6.739 -0.555 -0.783 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.256 -2.353 -0.046 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.357 -1.255 0.982 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.026 -2.217 -2.550 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.590 0.151 0.097 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.426 -1.784 -4.403 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.985 0.567 -1.750 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.402 -0.396 -4.003 1.00 0.00 H new ATOM 219 N THR A 18 5.605 1.637 -1.199 1.00 0.00 N ATOM 220 CA THR A 18 5.009 2.948 -1.519 1.00 0.00 C ATOM 221 C THR A 18 4.164 2.826 -2.790 1.00 0.00 C ATOM 222 O THR A 18 4.534 2.104 -3.721 1.00 0.00 O ATOM 223 CB THR A 18 6.075 4.043 -1.712 1.00 0.00 C ATOM 224 OG1 THR A 18 7.037 4.022 -0.675 1.00 0.00 O ATOM 225 CG2 THR A 18 5.494 5.459 -1.713 1.00 0.00 C ATOM 0 H THR A 18 5.981 1.167 -2.022 1.00 0.00 H new ATOM 0 HA THR A 18 4.386 3.243 -0.674 1.00 0.00 H new ATOM 0 HB THR A 18 6.518 3.817 -2.682 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.699 4.728 -0.829 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.298 6.182 -1.853 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.773 5.556 -2.525 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.997 5.649 -0.762 1.00 0.00 H new ATOM 233 N CYS A 19 3.037 3.535 -2.843 1.00 0.00 N ATOM 234 CA CYS A 19 2.052 3.433 -3.926 1.00 0.00 C ATOM 235 C CYS A 19 2.215 4.525 -5.005 1.00 0.00 C ATOM 236 O CYS A 19 2.782 5.588 -4.750 1.00 0.00 O ATOM 237 CB CYS A 19 0.643 3.446 -3.310 1.00 0.00 C ATOM 238 SG CYS A 19 0.273 5.053 -2.542 1.00 0.00 S ATOM 0 H CYS A 19 2.776 4.209 -2.123 1.00 0.00 H new ATOM 0 HA CYS A 19 2.219 2.493 -4.452 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.096 3.231 -4.082 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.563 2.656 -2.563 1.00 0.00 H new ATOM 0 HG CYS A 19 1.060 5.962 -3.037 1.00 0.00 H new ATOM 244 N LEU A 20 1.668 4.283 -6.205 1.00 0.00 N ATOM 245 CA LEU A 20 1.538 5.300 -7.266 1.00 0.00 C ATOM 246 C LEU A 20 0.320 6.230 -7.074 1.00 0.00 C ATOM 247 O LEU A 20 0.246 7.296 -7.689 1.00 0.00 O ATOM 248 CB LEU A 20 1.570 4.629 -8.657 1.00 0.00 C ATOM 249 CG LEU A 20 0.245 4.042 -9.194 1.00 0.00 C ATOM 250 CD1 LEU A 20 0.470 3.492 -10.602 1.00 0.00 C ATOM 251 CD2 LEU A 20 -0.319 2.907 -8.338 1.00 0.00 C ATOM 0 H LEU A 20 1.300 3.370 -6.471 1.00 0.00 H new ATOM 0 HA LEU A 20 2.401 5.962 -7.194 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.929 5.364 -9.377 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.306 3.826 -8.627 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.475 4.860 -9.178 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.463 3.077 -10.984 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.805 4.296 -11.257 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.229 2.710 -10.570 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.249 2.547 -8.778 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.402 2.091 -8.295 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.513 3.273 -7.330 1.00 0.00 H new ATOM 263 N SER A 21 -0.625 5.820 -6.225 1.00 0.00 N ATOM 264 CA SER A 21 -1.798 6.561 -5.746 1.00 0.00 C ATOM 265 C SER A 21 -2.368 5.830 -4.522 1.00 0.00 C ATOM 266 O SER A 21 -2.355 4.595 -4.493 1.00 0.00 O ATOM 267 CB SER A 21 -2.870 6.627 -6.839 1.00 0.00 C ATOM 268 OG SER A 21 -4.012 7.323 -6.363 1.00 0.00 O ATOM 0 H SER A 21 -0.588 4.884 -5.821 1.00 0.00 H new ATOM 0 HA SER A 21 -1.504 7.577 -5.483 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.471 7.128 -7.721 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.150 5.619 -7.145 1.00 0.00 H new ATOM 0 HG SER A 21 -4.690 7.361 -7.070 1.00 0.00 H new ATOM 274 N LYS A 22 -2.890 6.560 -3.527 1.00 0.00 N ATOM 275 CA LYS A 22 -3.389 6.011 -2.244 1.00 0.00 C ATOM 276 C LYS A 22 -4.447 4.901 -2.391 1.00 0.00 C ATOM 277 O LYS A 22 -4.520 4.016 -1.539 1.00 0.00 O ATOM 278 CB LYS A 22 -3.896 7.186 -1.387 1.00 0.00 C ATOM 279 CG LYS A 22 -4.257 6.768 0.051 1.00 0.00 C ATOM 280 CD LYS A 22 -4.543 7.964 0.971 1.00 0.00 C ATOM 281 CE LYS A 22 -5.758 8.786 0.514 1.00 0.00 C ATOM 282 NZ LYS A 22 -5.996 9.947 1.408 1.00 0.00 N ATOM 0 H LYS A 22 -2.982 7.574 -3.586 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.559 5.507 -1.749 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.130 7.961 -1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.773 7.625 -1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.132 6.119 0.026 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.438 6.183 0.469 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.714 7.604 1.986 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.665 8.609 1.005 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.599 9.137 -0.506 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.643 8.150 0.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.823 10.481 1.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.172 9.610 2.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.160 10.565 1.404 1.00 0.00 H new ATOM 296 N GLY A 23 -5.202 4.873 -3.491 1.00 0.00 N ATOM 297 CA GLY A 23 -6.116 3.767 -3.814 1.00 0.00 C ATOM 298 C GLY A 23 -5.417 2.402 -3.929 1.00 0.00 C ATOM 299 O GLY A 23 -5.958 1.393 -3.477 1.00 0.00 O ATOM 0 H GLY A 23 -5.199 5.618 -4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.886 3.707 -3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.621 3.987 -4.755 1.00 0.00 H new ATOM 303 N HIS A 24 -4.179 2.363 -4.437 1.00 0.00 N ATOM 304 CA HIS A 24 -3.371 1.141 -4.507 1.00 0.00 C ATOM 305 C HIS A 24 -2.743 0.780 -3.143 1.00 0.00 C ATOM 306 O HIS A 24 -2.519 -0.400 -2.871 1.00 0.00 O ATOM 307 CB HIS A 24 -2.323 1.288 -5.625 1.00 0.00 C ATOM 308 CG HIS A 24 -1.685 -0.007 -6.083 1.00 0.00 C ATOM 309 ND1 HIS A 24 -1.272 -1.056 -5.291 1.00 0.00 N ATOM 310 CD2 HIS A 24 -1.405 -0.362 -7.377 1.00 0.00 C ATOM 311 CE1 HIS A 24 -0.760 -2.015 -6.079 1.00 0.00 C ATOM 312 NE2 HIS A 24 -0.817 -1.635 -7.368 1.00 0.00 N ATOM 0 H HIS A 24 -3.707 3.185 -4.814 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.020 0.301 -4.754 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -2.795 1.766 -6.484 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -1.537 1.959 -5.279 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -1.343 -1.097 -4.274 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -1.603 0.237 -8.254 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.360 -2.955 -5.729 1.00 0.00 H new ATOM 320 N LEU A 25 -2.518 1.746 -2.244 1.00 0.00 N ATOM 321 CA LEU A 25 -2.097 1.452 -0.865 1.00 0.00 C ATOM 322 C LEU A 25 -3.198 0.725 -0.077 1.00 0.00 C ATOM 323 O LEU A 25 -2.908 -0.224 0.652 1.00 0.00 O ATOM 324 CB LEU A 25 -1.636 2.745 -0.165 1.00 0.00 C ATOM 325 CG LEU A 25 -1.199 2.549 1.298 1.00 0.00 C ATOM 326 CD1 LEU A 25 -0.043 1.558 1.440 1.00 0.00 C ATOM 327 CD2 LEU A 25 -0.753 3.888 1.882 1.00 0.00 C ATOM 0 H LEU A 25 -2.620 2.741 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.248 0.769 -0.901 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.805 3.172 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.448 3.471 -0.196 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.060 2.148 1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.224 1.459 2.492 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.346 0.587 1.049 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.819 1.921 0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.444 3.748 2.918 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.084 4.277 1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.581 4.596 1.843 1.00 0.00 H new ATOM 339 N LYS A 26 -4.470 1.095 -0.277 1.00 0.00 N ATOM 340 CA LYS A 26 -5.613 0.365 0.301 1.00 0.00 C ATOM 341 C LYS A 26 -5.663 -1.086 -0.196 1.00 0.00 C ATOM 342 O LYS A 26 -5.817 -2.002 0.608 1.00 0.00 O ATOM 343 CB LYS A 26 -6.928 1.107 0.011 1.00 0.00 C ATOM 344 CG LYS A 26 -7.010 2.450 0.755 1.00 0.00 C ATOM 345 CD LYS A 26 -8.323 3.177 0.427 1.00 0.00 C ATOM 346 CE LYS A 26 -8.439 4.532 1.139 1.00 0.00 C ATOM 347 NZ LYS A 26 -8.651 4.388 2.606 1.00 0.00 N ATOM 0 H LYS A 26 -4.738 1.903 -0.840 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.478 0.326 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.017 1.281 -1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.770 0.479 0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.942 2.280 1.830 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.163 3.077 0.477 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.391 3.329 -0.650 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.165 2.547 0.713 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.533 5.111 0.961 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.267 5.095 0.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.723 5.330 3.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.529 3.859 2.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.849 3.874 3.024 1.00 0.00 H new ATOM 361 N VAL A 27 -5.440 -1.310 -1.497 1.00 0.00 N ATOM 362 CA VAL A 27 -5.344 -2.658 -2.098 1.00 0.00 C ATOM 363 C VAL A 27 -4.144 -3.440 -1.547 1.00 0.00 C ATOM 364 O VAL A 27 -4.289 -4.613 -1.208 1.00 0.00 O ATOM 365 CB VAL A 27 -5.305 -2.569 -3.641 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.096 -3.927 -4.320 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.626 -2.003 -4.184 1.00 0.00 C ATOM 0 H VAL A 27 -5.319 -0.557 -2.174 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.240 -3.212 -1.817 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.460 -1.920 -3.869 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.078 -3.794 -5.402 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.149 -4.356 -3.992 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.911 -4.598 -4.050 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.579 -1.948 -5.272 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.449 -2.654 -3.889 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.789 -1.005 -3.777 1.00 0.00 H new ATOM 377 N HIS A 28 -2.980 -2.802 -1.379 1.00 0.00 N ATOM 378 CA HIS A 28 -1.796 -3.418 -0.767 1.00 0.00 C ATOM 379 C HIS A 28 -2.088 -3.906 0.662 1.00 0.00 C ATOM 380 O HIS A 28 -1.843 -5.069 0.980 1.00 0.00 O ATOM 381 CB HIS A 28 -0.626 -2.418 -0.801 1.00 0.00 C ATOM 382 CG HIS A 28 0.601 -2.888 -0.061 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.542 -3.771 -0.528 1.00 0.00 N ATOM 384 CD2 HIS A 28 0.992 -2.511 1.198 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.477 -3.937 0.419 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.181 -3.199 1.516 1.00 0.00 N ATOM 0 H HIS A 28 -2.832 -1.835 -1.667 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.519 -4.301 -1.343 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.359 -2.221 -1.839 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.957 -1.472 -0.372 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.532 -4.225 -1.442 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.478 -1.808 1.836 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.346 -4.571 0.321 1.00 0.00 H new ATOM 394 N ILE A 29 -2.677 -3.056 1.511 1.00 0.00 N ATOM 395 CA ILE A 29 -3.029 -3.413 2.895 1.00 0.00 C ATOM 396 C ILE A 29 -4.075 -4.541 2.928 1.00 0.00 C ATOM 397 O ILE A 29 -3.918 -5.495 3.688 1.00 0.00 O ATOM 398 CB ILE A 29 -3.465 -2.146 3.671 1.00 0.00 C ATOM 399 CG1 ILE A 29 -2.249 -1.200 3.847 1.00 0.00 C ATOM 400 CG2 ILE A 29 -4.061 -2.500 5.049 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.610 0.207 4.338 1.00 0.00 C ATOM 0 H ILE A 29 -2.924 -2.099 1.260 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.151 -3.812 3.403 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.242 -1.646 3.093 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.552 -1.651 4.553 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.727 -1.117 2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.355 -1.585 5.564 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.935 -3.138 4.915 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.315 -3.027 5.644 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.702 0.803 4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.281 0.681 3.622 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.103 0.139 5.308 1.00 0.00 H new ATOM 413 N GLU A 30 -5.090 -4.506 2.062 1.00 0.00 N ATOM 414 CA GLU A 30 -6.178 -5.498 2.032 1.00 0.00 C ATOM 415 C GLU A 30 -5.808 -6.849 1.372 1.00 0.00 C ATOM 416 O GLU A 30 -6.668 -7.723 1.242 1.00 0.00 O ATOM 417 CB GLU A 30 -7.438 -4.871 1.405 1.00 0.00 C ATOM 418 CG GLU A 30 -8.740 -5.420 2.014 1.00 0.00 C ATOM 419 CD GLU A 30 -9.974 -5.006 1.190 1.00 0.00 C ATOM 420 OE1 GLU A 30 -10.481 -3.872 1.364 1.00 0.00 O ATOM 421 OE2 GLU A 30 -10.450 -5.830 0.368 1.00 0.00 O ATOM 0 H GLU A 30 -5.185 -3.781 1.351 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.382 -5.764 3.069 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.406 -3.790 1.540 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.436 -5.059 0.331 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.686 -6.507 2.068 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.846 -5.055 3.036 1.00 0.00 H new ATOM 428 N ARG A 31 -4.565 -7.044 0.906 1.00 0.00 N ATOM 429 CA ARG A 31 -4.063 -8.352 0.426 1.00 0.00 C ATOM 430 C ARG A 31 -2.773 -8.806 1.113 1.00 0.00 C ATOM 431 O ARG A 31 -2.678 -9.965 1.514 1.00 0.00 O ATOM 432 CB ARG A 31 -3.895 -8.358 -1.106 1.00 0.00 C ATOM 433 CG ARG A 31 -5.222 -8.459 -1.878 1.00 0.00 C ATOM 434 CD ARG A 31 -5.867 -7.100 -2.157 1.00 0.00 C ATOM 435 NE ARG A 31 -7.183 -7.224 -2.811 1.00 0.00 N ATOM 436 CZ ARG A 31 -8.361 -7.186 -2.211 1.00 0.00 C ATOM 437 NH1 ARG A 31 -8.493 -7.290 -0.922 1.00 0.00 N ATOM 438 NH2 ARG A 31 -9.453 -7.027 -2.898 1.00 0.00 N ATOM 0 H ARG A 31 -3.872 -6.298 0.849 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.827 -9.079 0.702 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.378 -7.447 -1.409 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.257 -9.195 -1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.045 -8.970 -2.824 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -5.919 -9.074 -1.309 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.980 -6.556 -1.219 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.204 -6.510 -2.790 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.185 -7.351 -3.823 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.669 -7.406 -0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.421 -7.256 -0.500 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.408 -6.930 -3.912 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.355 -6.999 -2.423 1.00 0.00 H new ATOM 452 N VAL A 32 -1.800 -7.910 1.281 1.00 0.00 N ATOM 453 CA VAL A 32 -0.477 -8.223 1.857 1.00 0.00 C ATOM 454 C VAL A 32 -0.504 -8.197 3.392 1.00 0.00 C ATOM 455 O VAL A 32 0.208 -8.965 4.039 1.00 0.00 O ATOM 456 CB VAL A 32 0.594 -7.266 1.287 1.00 0.00 C ATOM 457 CG1 VAL A 32 2.011 -7.659 1.726 1.00 0.00 C ATOM 458 CG2 VAL A 32 0.589 -7.270 -0.251 1.00 0.00 C ATOM 0 H VAL A 32 -1.903 -6.930 1.019 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.213 -9.240 1.568 1.00 0.00 H new ATOM 0 HB VAL A 32 0.339 -6.280 1.675 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.731 -6.959 1.302 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.076 -7.631 2.814 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.235 -8.666 1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.354 -6.586 -0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.797 -8.277 -0.613 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.388 -6.950 -0.613 1.00 0.00 H new ATOM 468 N HIS A 33 -1.371 -7.365 3.983 1.00 0.00 N ATOM 469 CA HIS A 33 -1.536 -7.186 5.435 1.00 0.00 C ATOM 470 C HIS A 33 -2.998 -7.410 5.878 1.00 0.00 C ATOM 471 O HIS A 33 -3.473 -6.803 6.841 1.00 0.00 O ATOM 472 CB HIS A 33 -0.974 -5.813 5.847 1.00 0.00 C ATOM 473 CG HIS A 33 0.410 -5.540 5.308 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.554 -6.257 5.579 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.748 -4.575 4.402 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.560 -5.740 4.858 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.126 -4.690 4.122 1.00 0.00 N ATOM 0 H HIS A 33 -2.003 -6.774 3.443 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.963 -7.949 5.962 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.651 -5.033 5.498 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.950 -5.751 6.935 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.075 -3.848 3.973 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.575 -6.110 4.864 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.679 -4.105 3.496 1.00 0.00 H new