USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=10 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 135:sc= 1.92 USER MOD Set 1.2: A 15 CYS SG : rot -41:sc= 1.07 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.759 K(o=4.1,f=-2.7) USER MOD Set 1.4: A 33 HIS : no HD1:sc= 0.307 K(o=4.1,f=-2.7!) USER MOD Set 2.1: A 19 CYS SG : rot -130:sc= 0.978 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.759 K(o=1.7,f=-4.1!) 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 21 SER OG : rot 180:sc= 0.0605 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= 1.21 (180deg=1.06) USER MOD ----------------------------------------------------------------- ATOM 125 N ALA A 11 2.579 5.617 1.433 1.00 0.00 N ATOM 126 CA ALA A 11 3.514 4.615 1.951 1.00 0.00 C ATOM 127 C ALA A 11 2.828 3.636 2.925 1.00 0.00 C ATOM 128 O ALA A 11 1.929 4.020 3.680 1.00 0.00 O ATOM 129 CB ALA A 11 4.694 5.336 2.615 1.00 0.00 C ATOM 0 HA ALA A 11 3.880 4.010 1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.397 4.600 3.005 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.197 5.965 1.880 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.328 5.956 3.433 1.00 0.00 H new ATOM 135 N CYS A 12 3.274 2.379 2.914 1.00 0.00 N ATOM 136 CA CYS A 12 2.780 1.312 3.779 1.00 0.00 C ATOM 137 C CYS A 12 3.203 1.525 5.248 1.00 0.00 C ATOM 138 O CYS A 12 4.279 2.056 5.545 1.00 0.00 O ATOM 139 CB CYS A 12 3.268 -0.009 3.178 1.00 0.00 C ATOM 140 SG CYS A 12 2.586 -1.452 4.049 1.00 0.00 S ATOM 0 H CYS A 12 4.012 2.068 2.282 1.00 0.00 H new ATOM 0 HA CYS A 12 1.691 1.305 3.818 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.985 -0.054 2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.357 -0.044 3.217 1.00 0.00 H new ATOM 0 HG CYS A 12 2.178 -2.330 3.181 1.00 0.00 H new ATOM 145 N ASP A 13 2.339 1.106 6.174 1.00 0.00 N ATOM 146 CA ASP A 13 2.577 1.148 7.624 1.00 0.00 C ATOM 147 C ASP A 13 3.170 -0.171 8.168 1.00 0.00 C ATOM 148 O ASP A 13 3.573 -0.243 9.332 1.00 0.00 O ATOM 149 CB ASP A 13 1.262 1.526 8.326 1.00 0.00 C ATOM 150 CG ASP A 13 1.462 1.892 9.809 1.00 0.00 C ATOM 151 OD1 ASP A 13 2.215 2.854 10.100 1.00 0.00 O ATOM 152 OD2 ASP A 13 0.825 1.263 10.688 1.00 0.00 O ATOM 0 H ASP A 13 1.428 0.717 5.933 1.00 0.00 H new ATOM 0 HA ASP A 13 3.331 1.906 7.836 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.807 2.369 7.806 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.564 0.692 8.253 1.00 0.00 H new ATOM 157 N TYR A 14 3.239 -1.212 7.329 1.00 0.00 N ATOM 158 CA TYR A 14 3.572 -2.591 7.717 1.00 0.00 C ATOM 159 C TYR A 14 4.847 -3.129 7.038 1.00 0.00 C ATOM 160 O TYR A 14 5.460 -4.073 7.547 1.00 0.00 O ATOM 161 CB TYR A 14 2.365 -3.493 7.405 1.00 0.00 C ATOM 162 CG TYR A 14 1.021 -2.974 7.895 1.00 0.00 C ATOM 163 CD1 TYR A 14 0.582 -3.263 9.201 1.00 0.00 C ATOM 164 CD2 TYR A 14 0.223 -2.176 7.048 1.00 0.00 C ATOM 165 CE1 TYR A 14 -0.643 -2.742 9.666 1.00 0.00 C ATOM 166 CE2 TYR A 14 -0.995 -1.646 7.512 1.00 0.00 C ATOM 167 CZ TYR A 14 -1.428 -1.922 8.827 1.00 0.00 C ATOM 168 OH TYR A 14 -2.599 -1.401 9.288 1.00 0.00 O ATOM 0 H TYR A 14 3.059 -1.116 6.330 1.00 0.00 H new ATOM 0 HA TYR A 14 3.788 -2.594 8.785 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.309 -3.636 6.326 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.541 -4.473 7.848 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.184 -3.884 9.847 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.549 -1.971 6.039 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.981 -2.971 10.666 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.598 -1.029 6.863 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.015 -0.859 8.585 1.00 0.00 H new ATOM 178 N CYS A 15 5.261 -2.531 5.912 1.00 0.00 N ATOM 179 CA CYS A 15 6.509 -2.807 5.192 1.00 0.00 C ATOM 180 C CYS A 15 7.063 -1.536 4.504 1.00 0.00 C ATOM 181 O CYS A 15 6.497 -0.447 4.622 1.00 0.00 O ATOM 182 CB CYS A 15 6.290 -3.986 4.223 1.00 0.00 C ATOM 183 SG CYS A 15 5.250 -3.531 2.814 1.00 0.00 S ATOM 0 H CYS A 15 4.706 -1.806 5.457 1.00 0.00 H new ATOM 0 HA CYS A 15 7.282 -3.105 5.901 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.255 -4.340 3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.828 -4.814 4.760 1.00 0.00 H new ATOM 0 HG CYS A 15 4.272 -2.778 3.222 1.00 0.00 H new ATOM 188 N SER A 16 8.190 -1.663 3.796 1.00 0.00 N ATOM 189 CA SER A 16 8.914 -0.558 3.138 1.00 0.00 C ATOM 190 C SER A 16 8.403 -0.176 1.737 1.00 0.00 C ATOM 191 O SER A 16 9.125 0.408 0.922 1.00 0.00 O ATOM 192 CB SER A 16 10.425 -0.834 3.172 1.00 0.00 C ATOM 193 OG SER A 16 10.725 -2.075 2.543 1.00 0.00 O ATOM 0 H SER A 16 8.643 -2.566 3.657 1.00 0.00 H new ATOM 0 HA SER A 16 8.702 0.338 3.721 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.958 -0.027 2.669 1.00 0.00 H new ATOM 0 HB3 SER A 16 10.773 -0.851 4.205 1.00 0.00 H new ATOM 0 HG SER A 16 11.692 -2.232 2.573 1.00 0.00 H new ATOM 199 N PHE A 17 7.138 -0.484 1.454 1.00 0.00 N ATOM 200 CA PHE A 17 6.460 -0.191 0.185 1.00 0.00 C ATOM 201 C PHE A 17 6.021 1.281 0.066 1.00 0.00 C ATOM 202 O PHE A 17 5.477 1.866 1.007 1.00 0.00 O ATOM 203 CB PHE A 17 5.272 -1.149 0.013 1.00 0.00 C ATOM 204 CG PHE A 17 4.418 -0.914 -1.221 1.00 0.00 C ATOM 205 CD1 PHE A 17 4.884 -1.317 -2.488 1.00 0.00 C ATOM 206 CD2 PHE A 17 3.152 -0.306 -1.107 1.00 0.00 C ATOM 207 CE1 PHE A 17 4.090 -1.112 -3.630 1.00 0.00 C ATOM 208 CE2 PHE A 17 2.352 -0.114 -2.247 1.00 0.00 C ATOM 209 CZ PHE A 17 2.823 -0.512 -3.510 1.00 0.00 C ATOM 0 H PHE A 17 6.533 -0.961 2.123 1.00 0.00 H new ATOM 0 HA PHE A 17 7.174 -0.349 -0.623 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.652 -2.170 -0.018 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.635 -1.073 0.894 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.853 -1.784 -2.582 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.795 0.014 -0.139 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.453 -1.416 -4.601 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.376 0.339 -2.152 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.213 -0.357 -4.388 1.00 0.00 H new ATOM 219 N THR A 18 6.201 1.853 -1.127 1.00 0.00 N ATOM 220 CA THR A 18 5.709 3.184 -1.536 1.00 0.00 C ATOM 221 C THR A 18 4.887 3.075 -2.823 1.00 0.00 C ATOM 222 O THR A 18 5.211 2.280 -3.708 1.00 0.00 O ATOM 223 CB THR A 18 6.848 4.204 -1.706 1.00 0.00 C ATOM 224 OG1 THR A 18 7.883 3.713 -2.539 1.00 0.00 O ATOM 225 CG2 THR A 18 7.485 4.564 -0.363 1.00 0.00 C ATOM 0 H THR A 18 6.716 1.385 -1.873 1.00 0.00 H new ATOM 0 HA THR A 18 5.070 3.552 -0.733 1.00 0.00 H new ATOM 0 HB THR A 18 6.387 5.081 -2.160 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.585 4.391 -2.622 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.285 5.287 -0.522 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.730 4.997 0.293 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.894 3.665 0.098 1.00 0.00 H new ATOM 233 N CYS A 19 3.826 3.878 -2.935 1.00 0.00 N ATOM 234 CA CYS A 19 2.802 3.751 -3.974 1.00 0.00 C ATOM 235 C CYS A 19 2.616 5.023 -4.826 1.00 0.00 C ATOM 236 O CYS A 19 3.039 6.119 -4.449 1.00 0.00 O ATOM 237 CB CYS A 19 1.499 3.343 -3.271 1.00 0.00 C ATOM 238 SG CYS A 19 0.383 2.544 -4.448 1.00 0.00 S ATOM 0 H CYS A 19 3.652 4.651 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 19 3.118 2.995 -4.693 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.718 2.664 -2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.018 4.221 -2.841 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.792 3.096 -4.375 1.00 0.00 H new ATOM 244 N LEU A 20 1.935 4.877 -5.968 1.00 0.00 N ATOM 245 CA LEU A 20 1.514 5.972 -6.856 1.00 0.00 C ATOM 246 C LEU A 20 0.092 6.491 -6.537 1.00 0.00 C ATOM 247 O LEU A 20 -0.291 7.555 -7.028 1.00 0.00 O ATOM 248 CB LEU A 20 1.622 5.506 -8.326 1.00 0.00 C ATOM 249 CG LEU A 20 3.036 5.585 -8.941 1.00 0.00 C ATOM 250 CD1 LEU A 20 4.058 4.653 -8.285 1.00 0.00 C ATOM 251 CD2 LEU A 20 2.959 5.215 -10.425 1.00 0.00 C ATOM 0 H LEU A 20 1.650 3.961 -6.314 1.00 0.00 H new ATOM 0 HA LEU A 20 2.183 6.816 -6.688 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.273 4.475 -8.390 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.946 6.109 -8.932 1.00 0.00 H new ATOM 0 HG LEU A 20 3.375 6.608 -8.780 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.024 4.770 -8.775 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.154 4.904 -7.229 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.724 3.620 -8.383 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.955 5.269 -10.866 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.571 4.202 -10.528 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.296 5.911 -10.940 1.00 0.00 H new ATOM 263 N SER A 21 -0.691 5.762 -5.730 1.00 0.00 N ATOM 264 CA SER A 21 -2.071 6.113 -5.351 1.00 0.00 C ATOM 265 C SER A 21 -2.467 5.527 -3.992 1.00 0.00 C ATOM 266 O SER A 21 -2.120 4.385 -3.673 1.00 0.00 O ATOM 267 CB SER A 21 -3.041 5.600 -6.426 1.00 0.00 C ATOM 268 OG SER A 21 -4.391 5.811 -6.040 1.00 0.00 O ATOM 0 H SER A 21 -0.375 4.888 -5.310 1.00 0.00 H new ATOM 0 HA SER A 21 -2.124 7.199 -5.271 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.846 6.110 -7.369 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.870 4.537 -6.597 1.00 0.00 H new ATOM 0 HG SER A 21 -4.988 5.477 -6.742 1.00 0.00 H new ATOM 274 N LYS A 22 -3.271 6.268 -3.218 1.00 0.00 N ATOM 275 CA LYS A 22 -3.900 5.786 -1.974 1.00 0.00 C ATOM 276 C LYS A 22 -4.853 4.607 -2.218 1.00 0.00 C ATOM 277 O LYS A 22 -4.953 3.718 -1.375 1.00 0.00 O ATOM 278 CB LYS A 22 -4.610 6.962 -1.281 1.00 0.00 C ATOM 279 CG LYS A 22 -5.090 6.606 0.138 1.00 0.00 C ATOM 280 CD LYS A 22 -5.687 7.802 0.897 1.00 0.00 C ATOM 281 CE LYS A 22 -4.627 8.859 1.238 1.00 0.00 C ATOM 282 NZ LYS A 22 -5.197 9.973 2.039 1.00 0.00 N ATOM 0 H LYS A 22 -3.508 7.235 -3.439 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.120 5.401 -1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.931 7.813 -1.229 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.464 7.273 -1.883 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.838 5.816 0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.252 6.205 0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.472 8.258 0.294 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.156 7.450 1.816 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.813 8.392 1.792 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.199 9.255 0.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.451 10.666 2.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.957 10.435 1.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.583 9.599 2.929 1.00 0.00 H new ATOM 296 N GLY A 23 -5.500 4.548 -3.387 1.00 0.00 N ATOM 297 CA GLY A 23 -6.379 3.436 -3.776 1.00 0.00 C ATOM 298 C GLY A 23 -5.615 2.121 -3.958 1.00 0.00 C ATOM 299 O GLY A 23 -5.991 1.095 -3.392 1.00 0.00 O ATOM 0 H GLY A 23 -5.429 5.277 -4.097 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.149 3.303 -3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.889 3.688 -4.706 1.00 0.00 H new ATOM 303 N HIS A 24 -4.483 2.155 -4.668 1.00 0.00 N ATOM 304 CA HIS A 24 -3.619 0.980 -4.833 1.00 0.00 C ATOM 305 C HIS A 24 -2.853 0.630 -3.539 1.00 0.00 C ATOM 306 O HIS A 24 -2.622 -0.546 -3.257 1.00 0.00 O ATOM 307 CB HIS A 24 -2.699 1.202 -6.040 1.00 0.00 C ATOM 308 CG HIS A 24 -1.849 -0.002 -6.364 1.00 0.00 C ATOM 309 ND1 HIS A 24 -0.512 -0.160 -6.075 1.00 0.00 N ATOM 310 CD2 HIS A 24 -2.265 -1.154 -6.975 1.00 0.00 C ATOM 311 CE1 HIS A 24 -0.130 -1.376 -6.498 1.00 0.00 C ATOM 312 NE2 HIS A 24 -1.167 -2.023 -7.060 1.00 0.00 N ATOM 0 H HIS A 24 -4.141 2.991 -5.142 1.00 0.00 H new ATOM 0 HA HIS A 24 -4.237 0.105 -5.032 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.305 1.456 -6.910 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.050 2.055 -5.843 1.00 0.00 H new ATOM 0 HD1 HIS A 24 0.086 0.529 -5.618 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.264 -1.358 -7.330 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.868 -1.777 -6.401 1.00 0.00 H new ATOM 320 N LEU A 25 -2.545 1.620 -2.690 1.00 0.00 N ATOM 321 CA LEU A 25 -2.002 1.391 -1.345 1.00 0.00 C ATOM 322 C LEU A 25 -3.010 0.668 -0.433 1.00 0.00 C ATOM 323 O LEU A 25 -2.631 -0.255 0.290 1.00 0.00 O ATOM 324 CB LEU A 25 -1.558 2.740 -0.755 1.00 0.00 C ATOM 325 CG LEU A 25 -1.005 2.665 0.680 1.00 0.00 C ATOM 326 CD1 LEU A 25 0.228 1.767 0.786 1.00 0.00 C ATOM 327 CD2 LEU A 25 -0.627 4.071 1.133 1.00 0.00 C ATOM 0 H LEU A 25 -2.666 2.607 -2.919 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.138 0.730 -1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.794 3.170 -1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.407 3.423 -0.767 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.782 2.236 1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.578 1.749 1.818 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.031 0.755 0.473 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.017 2.155 0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.234 4.033 2.149 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.133 4.477 0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.510 4.710 1.110 1.00 0.00 H new ATOM 339 N LYS A 26 -4.303 1.018 -0.503 1.00 0.00 N ATOM 340 CA LYS A 26 -5.370 0.282 0.192 1.00 0.00 C ATOM 341 C LYS A 26 -5.425 -1.174 -0.279 1.00 0.00 C ATOM 342 O LYS A 26 -5.468 -2.064 0.563 1.00 0.00 O ATOM 343 CB LYS A 26 -6.716 1.009 0.026 1.00 0.00 C ATOM 344 CG LYS A 26 -7.867 0.294 0.758 1.00 0.00 C ATOM 345 CD LYS A 26 -9.167 1.106 0.662 1.00 0.00 C ATOM 346 CE LYS A 26 -10.337 0.435 1.398 1.00 0.00 C ATOM 347 NZ LYS A 26 -10.879 -0.742 0.669 1.00 0.00 N ATOM 0 H LYS A 26 -4.638 1.817 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.148 0.256 1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.625 2.027 0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.956 1.085 -1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.019 -0.695 0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.602 0.147 1.805 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.002 2.100 1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.431 1.240 -0.387 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.005 0.122 2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.134 1.164 1.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.798 -1.009 1.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.001 -0.502 -0.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.217 -1.539 0.756 1.00 0.00 H new ATOM 361 N VAL A 27 -5.329 -1.431 -1.586 1.00 0.00 N ATOM 362 CA VAL A 27 -5.263 -2.798 -2.146 1.00 0.00 C ATOM 363 C VAL A 27 -4.024 -3.562 -1.648 1.00 0.00 C ATOM 364 O VAL A 27 -4.150 -4.722 -1.256 1.00 0.00 O ATOM 365 CB VAL A 27 -5.339 -2.767 -3.688 1.00 0.00 C ATOM 366 CG1 VAL A 27 -5.147 -4.147 -4.327 1.00 0.00 C ATOM 367 CG2 VAL A 27 -6.710 -2.256 -4.151 1.00 0.00 C ATOM 0 H VAL A 27 -5.294 -0.698 -2.295 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.133 -3.346 -1.784 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.531 -2.107 -4.003 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.211 -4.058 -5.411 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.169 -4.542 -4.053 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.924 -4.824 -3.972 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.744 -2.241 -5.240 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.491 -2.915 -3.772 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.870 -1.248 -3.770 1.00 0.00 H new ATOM 377 N HIS A 28 -2.851 -2.921 -1.577 1.00 0.00 N ATOM 378 CA HIS A 28 -1.632 -3.514 -1.005 1.00 0.00 C ATOM 379 C HIS A 28 -1.829 -3.945 0.463 1.00 0.00 C ATOM 380 O HIS A 28 -1.473 -5.062 0.836 1.00 0.00 O ATOM 381 CB HIS A 28 -0.462 -2.522 -1.150 1.00 0.00 C ATOM 382 CG HIS A 28 0.788 -2.930 -0.405 1.00 0.00 C ATOM 383 ND1 HIS A 28 1.740 -3.821 -0.841 1.00 0.00 N ATOM 384 CD2 HIS A 28 1.183 -2.494 0.831 1.00 0.00 C ATOM 385 CE1 HIS A 28 2.685 -3.928 0.106 1.00 0.00 C ATOM 386 NE2 HIS A 28 2.385 -3.150 1.175 1.00 0.00 N ATOM 0 H HIS A 28 -2.718 -1.969 -1.917 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.399 -4.423 -1.560 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.222 -2.412 -2.208 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.783 -1.544 -0.792 1.00 0.00 H new ATOM 0 HD1 HIS A 28 1.730 -4.316 -1.733 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.663 -1.770 1.441 1.00 0.00 H new ATOM 0 HE1 HIS A 28 3.565 -4.549 0.027 1.00 0.00 H new ATOM 394 N ILE A 29 -2.439 -3.096 1.295 1.00 0.00 N ATOM 395 CA ILE A 29 -2.707 -3.395 2.713 1.00 0.00 C ATOM 396 C ILE A 29 -3.782 -4.485 2.857 1.00 0.00 C ATOM 397 O ILE A 29 -3.594 -5.468 3.577 1.00 0.00 O ATOM 398 CB ILE A 29 -3.062 -2.082 3.458 1.00 0.00 C ATOM 399 CG1 ILE A 29 -1.826 -1.146 3.503 1.00 0.00 C ATOM 400 CG2 ILE A 29 -3.572 -2.360 4.883 1.00 0.00 C ATOM 401 CD1 ILE A 29 -2.143 0.299 3.911 1.00 0.00 C ATOM 0 H ILE A 29 -2.765 -2.174 1.006 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.811 -3.804 3.179 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.866 -1.591 2.909 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.098 -1.557 4.203 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.354 -1.139 2.520 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.811 -1.417 5.374 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.467 -2.981 4.835 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.800 -2.880 5.451 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.224 0.885 3.917 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.845 0.732 3.199 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.585 0.307 4.907 1.00 0.00 H new ATOM 413 N GLU A 30 -4.891 -4.355 2.133 1.00 0.00 N ATOM 414 CA GLU A 30 -6.104 -5.171 2.279 1.00 0.00 C ATOM 415 C GLU A 30 -5.981 -6.595 1.701 1.00 0.00 C ATOM 416 O GLU A 30 -6.765 -7.473 2.071 1.00 0.00 O ATOM 417 CB GLU A 30 -7.259 -4.374 1.648 1.00 0.00 C ATOM 418 CG GLU A 30 -8.661 -4.947 1.885 1.00 0.00 C ATOM 419 CD GLU A 30 -9.747 -3.905 1.548 1.00 0.00 C ATOM 420 OE1 GLU A 30 -9.653 -3.221 0.502 1.00 0.00 O ATOM 421 OE2 GLU A 30 -10.709 -3.743 2.338 1.00 0.00 O ATOM 0 H GLU A 30 -4.977 -3.652 1.399 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.289 -5.350 3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.231 -3.356 2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.089 -4.309 0.573 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.803 -5.837 1.272 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.760 -5.258 2.925 1.00 0.00 H new ATOM 428 N ARG A 31 -4.988 -6.856 0.834 1.00 0.00 N ATOM 429 CA ARG A 31 -4.764 -8.160 0.171 1.00 0.00 C ATOM 430 C ARG A 31 -3.432 -8.808 0.552 1.00 0.00 C ATOM 431 O ARG A 31 -3.083 -9.855 0.008 1.00 0.00 O ATOM 432 CB ARG A 31 -4.934 -8.035 -1.356 1.00 0.00 C ATOM 433 CG ARG A 31 -6.327 -7.516 -1.757 1.00 0.00 C ATOM 434 CD ARG A 31 -6.562 -7.609 -3.271 1.00 0.00 C ATOM 435 NE ARG A 31 -6.698 -9.004 -3.742 1.00 0.00 N ATOM 436 CZ ARG A 31 -7.784 -9.758 -3.718 1.00 0.00 C ATOM 437 NH1 ARG A 31 -8.919 -9.336 -3.236 1.00 0.00 N ATOM 438 NH2 ARG A 31 -7.749 -10.974 -4.184 1.00 0.00 N ATOM 0 H ARG A 31 -4.300 -6.152 0.566 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.532 -8.839 0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -4.173 -7.361 -1.748 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.767 -9.008 -1.817 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.092 -8.091 -1.235 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.434 -6.480 -1.437 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.463 -7.053 -3.530 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -5.732 -7.133 -3.793 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.858 -9.434 -4.130 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.993 -8.391 -2.858 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.733 -9.950 -3.237 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.882 -11.348 -4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.589 -11.552 -4.164 1.00 0.00 H new ATOM 452 N VAL A 32 -2.708 -8.216 1.506 1.00 0.00 N ATOM 453 CA VAL A 32 -1.469 -8.766 2.079 1.00 0.00 C ATOM 454 C VAL A 32 -1.503 -8.680 3.605 1.00 0.00 C ATOM 455 O VAL A 32 -1.665 -9.698 4.278 1.00 0.00 O ATOM 456 CB VAL A 32 -0.209 -8.090 1.490 1.00 0.00 C ATOM 457 CG1 VAL A 32 1.074 -8.730 2.034 1.00 0.00 C ATOM 458 CG2 VAL A 32 -0.155 -8.181 -0.042 1.00 0.00 C ATOM 0 H VAL A 32 -2.971 -7.319 1.914 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.409 -9.819 1.802 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.274 -7.044 1.790 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.941 -8.232 1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.101 -8.626 3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.093 -9.787 1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.749 -7.691 -0.404 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.146 -9.228 -0.344 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -1.030 -7.688 -0.467 1.00 0.00 H new ATOM 468 N HIS A 33 -1.423 -7.471 4.164 1.00 0.00 N ATOM 469 CA HIS A 33 -1.224 -7.254 5.605 1.00 0.00 C ATOM 470 C HIS A 33 -2.485 -7.500 6.452 1.00 0.00 C ATOM 471 O HIS A 33 -2.373 -7.865 7.623 1.00 0.00 O ATOM 472 CB HIS A 33 -0.654 -5.844 5.819 1.00 0.00 C ATOM 473 CG HIS A 33 0.639 -5.613 5.075 1.00 0.00 C ATOM 474 ND1 HIS A 33 1.776 -6.386 5.148 1.00 0.00 N ATOM 475 CD2 HIS A 33 0.904 -4.597 4.201 1.00 0.00 C ATOM 476 CE1 HIS A 33 2.706 -5.856 4.340 1.00 0.00 C ATOM 477 NE2 HIS A 33 2.231 -4.737 3.743 1.00 0.00 N ATOM 0 H HIS A 33 -1.495 -6.606 3.628 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.512 -7.999 5.959 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.390 -5.107 5.496 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.488 -5.683 6.884 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.214 -3.818 3.910 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.694 -6.264 4.187 1.00 0.00 H new ATOM 0 HE2 HIS A 33 2.729 -4.124 3.097 1.00 0.00 H new