USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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 21 SER OG : rot 167:sc= 0.125 USER MOD Set 1.2: A 24 HIS : no HD1:sc= 0.12 K(o=0.24,f=-0.3) USER MOD Set 2.1: A 12 CYS SG : rot -60:sc= 0.236 USER MOD Set 2.2: A 15 CYS SG : rot -46:sc= 0.545 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -9.28! C(o=-13!,f=-14!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -4.49! K(o=-13!,f=-14) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 52:sc= 0.623 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 121:sc= 1.27 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.691 -1.552 1.501 1.00 0.00 N ATOM 124 CA ALA A 11 4.569 -1.969 0.671 1.00 0.00 C ATOM 125 C ALA A 11 3.336 -2.261 1.520 1.00 0.00 C ATOM 126 O ALA A 11 3.447 -2.578 2.705 1.00 0.00 O ATOM 127 CB ALA A 11 4.947 -3.192 -0.153 1.00 0.00 C ATOM 0 HA ALA A 11 4.326 -1.150 -0.006 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.099 -3.492 -0.768 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.794 -2.950 -0.795 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.219 -4.010 0.514 1.00 0.00 H new ATOM 133 N CYS A 12 2.162 -2.152 0.908 1.00 0.00 N ATOM 134 CA CYS A 12 0.908 -2.404 1.607 1.00 0.00 C ATOM 135 C CYS A 12 0.750 -3.888 1.924 1.00 0.00 C ATOM 136 O CYS A 12 1.104 -4.747 1.116 1.00 0.00 O ATOM 137 CB CYS A 12 -0.275 -1.922 0.765 1.00 0.00 C ATOM 138 SG CYS A 12 -1.877 -1.981 1.631 1.00 0.00 S ATOM 0 H CYS A 12 2.053 -1.890 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 12 0.927 -1.850 2.546 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.085 -0.898 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.338 -2.532 -0.136 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.135 -3.205 1.984 1.00 0.00 H new ATOM 143 N ASP A 13 0.216 -4.182 3.104 1.00 0.00 N ATOM 144 CA ASP A 13 0.009 -5.561 3.528 1.00 0.00 C ATOM 145 C ASP A 13 -1.177 -6.182 2.798 1.00 0.00 C ATOM 146 O ASP A 13 -1.020 -7.134 2.033 1.00 0.00 O ATOM 147 CB ASP A 13 -0.216 -5.625 5.040 1.00 0.00 C ATOM 148 CG ASP A 13 0.893 -4.945 5.820 1.00 0.00 C ATOM 149 OD1 ASP A 13 1.295 -3.829 5.429 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.357 -5.529 6.820 1.00 0.00 O ATOM 0 H ASP A 13 -0.082 -3.483 3.784 1.00 0.00 H new ATOM 0 HA ASP A 13 0.905 -6.130 3.278 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.169 -5.154 5.283 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.288 -6.668 5.350 1.00 0.00 H new ATOM 155 N TYR A 14 -2.365 -5.638 3.040 1.00 0.00 N ATOM 156 CA TYR A 14 -3.579 -6.141 2.408 1.00 0.00 C ATOM 157 C TYR A 14 -3.361 -6.371 0.916 1.00 0.00 C ATOM 158 O TYR A 14 -3.431 -7.502 0.434 1.00 0.00 O ATOM 159 CB TYR A 14 -4.733 -5.159 2.621 1.00 0.00 C ATOM 160 CG TYR A 14 -5.176 -5.049 4.062 1.00 0.00 C ATOM 161 CD1 TYR A 14 -5.616 -6.166 4.762 1.00 0.00 C ATOM 162 CD2 TYR A 14 -5.154 -3.828 4.725 1.00 0.00 C ATOM 163 CE1 TYR A 14 -6.023 -6.069 6.079 1.00 0.00 C ATOM 164 CE2 TYR A 14 -5.557 -3.722 6.042 1.00 0.00 C ATOM 165 CZ TYR A 14 -5.991 -4.845 6.714 1.00 0.00 C ATOM 166 OH TYR A 14 -6.394 -4.745 8.026 1.00 0.00 O ATOM 0 H TYR A 14 -2.513 -4.849 3.669 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.832 -7.095 2.871 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.431 -4.174 2.266 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.581 -5.471 2.012 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.640 -7.126 4.268 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.816 -2.946 4.201 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.364 -6.947 6.608 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.532 -2.765 6.542 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.309 -3.815 8.324 1.00 0.00 H new ATOM 176 N CYS A 15 -3.096 -5.291 0.189 1.00 0.00 N ATOM 177 CA CYS A 15 -2.868 -5.373 -1.248 1.00 0.00 C ATOM 178 C CYS A 15 -1.386 -5.203 -1.574 1.00 0.00 C ATOM 179 O CYS A 15 -0.578 -4.897 -0.697 1.00 0.00 O ATOM 180 CB CYS A 15 -3.687 -4.306 -1.977 1.00 0.00 C ATOM 181 SG CYS A 15 -2.941 -2.644 -1.945 1.00 0.00 S ATOM 0 H CYS A 15 -3.034 -4.348 0.572 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.186 -6.359 -1.586 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.821 -4.612 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.679 -4.256 -1.529 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.539 -2.372 -0.739 1.00 0.00 H new ATOM 186 N SER A 16 -1.038 -5.403 -2.841 1.00 0.00 N ATOM 187 CA SER A 16 0.346 -5.276 -3.282 1.00 0.00 C ATOM 188 C SER A 16 0.605 -3.890 -3.864 1.00 0.00 C ATOM 189 O SER A 16 0.872 -3.745 -5.057 1.00 0.00 O ATOM 190 CB SER A 16 0.672 -6.348 -4.324 1.00 0.00 C ATOM 191 OG SER A 16 -0.125 -6.190 -5.485 1.00 0.00 O ATOM 0 H SER A 16 -1.695 -5.654 -3.580 1.00 0.00 H new ATOM 0 HA SER A 16 0.992 -5.414 -2.415 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.727 -6.290 -4.593 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.506 -7.337 -3.897 1.00 0.00 H new ATOM 0 HG SER A 16 -0.058 -5.266 -5.804 1.00 0.00 H new ATOM 197 N PHE A 17 0.525 -2.873 -3.012 1.00 0.00 N ATOM 198 CA PHE A 17 0.750 -1.497 -3.441 1.00 0.00 C ATOM 199 C PHE A 17 2.177 -1.057 -3.130 1.00 0.00 C ATOM 200 O PHE A 17 2.691 -1.301 -2.037 1.00 0.00 O ATOM 201 CB PHE A 17 -0.246 -0.559 -2.756 1.00 0.00 C ATOM 202 CG PHE A 17 0.206 0.873 -2.722 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.005 1.706 -3.809 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.842 1.386 -1.603 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.411 3.024 -3.780 1.00 0.00 C ATOM 206 CE2 PHE A 17 1.260 2.703 -1.569 1.00 0.00 C ATOM 207 CZ PHE A 17 1.043 3.523 -2.658 1.00 0.00 C ATOM 0 H PHE A 17 0.306 -2.976 -2.021 1.00 0.00 H new ATOM 0 HA PHE A 17 0.601 -1.449 -4.520 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.203 -0.617 -3.274 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.414 -0.903 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.500 1.321 -4.689 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.013 0.749 -0.747 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.242 3.663 -4.634 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.756 3.090 -0.691 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.367 4.553 -2.633 1.00 0.00 H new ATOM 217 N THR A 18 2.814 -0.407 -4.099 1.00 0.00 N ATOM 218 CA THR A 18 4.182 0.066 -3.931 1.00 0.00 C ATOM 219 C THR A 18 4.236 1.589 -3.883 1.00 0.00 C ATOM 220 O THR A 18 3.467 2.268 -4.565 1.00 0.00 O ATOM 221 CB THR A 18 5.093 -0.433 -5.069 1.00 0.00 C ATOM 222 OG1 THR A 18 4.559 -0.031 -6.335 1.00 0.00 O ATOM 223 CG2 THR A 18 5.230 -1.947 -5.028 1.00 0.00 C ATOM 0 H THR A 18 2.404 -0.196 -5.009 1.00 0.00 H new ATOM 0 HA THR A 18 4.541 -0.337 -2.984 1.00 0.00 H new ATOM 0 HB THR A 18 6.080 0.009 -4.935 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.144 -0.350 -7.053 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.878 -2.276 -5.841 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.664 -2.247 -4.074 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.247 -2.404 -5.140 1.00 0.00 H new ATOM 231 N CYS A 19 5.147 2.119 -3.075 1.00 0.00 N ATOM 232 CA CYS A 19 5.300 3.563 -2.938 1.00 0.00 C ATOM 233 C CYS A 19 6.762 3.935 -2.712 1.00 0.00 C ATOM 234 O CYS A 19 7.628 3.065 -2.615 1.00 0.00 O ATOM 235 CB CYS A 19 4.445 4.080 -1.780 1.00 0.00 C ATOM 236 SG CYS A 19 4.878 3.377 -0.171 1.00 0.00 S ATOM 0 H CYS A 19 5.791 1.571 -2.505 1.00 0.00 H new ATOM 0 HA CYS A 19 4.964 4.029 -3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.540 5.165 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.398 3.862 -1.990 1.00 0.00 H new ATOM 0 HG CYS A 19 5.210 4.333 0.645 1.00 0.00 H new ATOM 242 N LEU A 20 7.030 5.234 -2.631 1.00 0.00 N ATOM 243 CA LEU A 20 8.388 5.723 -2.419 1.00 0.00 C ATOM 244 C LEU A 20 8.591 6.155 -0.970 1.00 0.00 C ATOM 245 O LEU A 20 9.646 5.916 -0.383 1.00 0.00 O ATOM 246 CB LEU A 20 8.682 6.894 -3.358 1.00 0.00 C ATOM 247 CG LEU A 20 10.139 7.356 -3.418 1.00 0.00 C ATOM 248 CD1 LEU A 20 10.930 6.504 -4.398 1.00 0.00 C ATOM 249 CD2 LEU A 20 10.216 8.826 -3.804 1.00 0.00 C ATOM 0 H LEU A 20 6.325 5.967 -2.709 1.00 0.00 H new ATOM 0 HA LEU A 20 9.079 4.909 -2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 20 8.368 6.615 -4.364 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.065 7.740 -3.055 1.00 0.00 H new ATOM 0 HG LEU A 20 10.579 7.237 -2.428 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.964 6.848 -4.427 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.903 5.462 -4.079 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.491 6.590 -5.392 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.260 9.138 -3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.759 8.970 -4.783 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.685 9.425 -3.064 1.00 0.00 H new ATOM 261 N SER A 21 7.572 6.789 -0.399 1.00 0.00 N ATOM 262 CA SER A 21 7.639 7.255 0.981 1.00 0.00 C ATOM 263 C SER A 21 6.882 6.312 1.911 1.00 0.00 C ATOM 264 O SER A 21 5.985 5.586 1.482 1.00 0.00 O ATOM 265 CB SER A 21 7.065 8.669 1.092 1.00 0.00 C ATOM 266 OG SER A 21 5.719 8.709 0.650 1.00 0.00 O ATOM 0 H SER A 21 6.690 6.992 -0.870 1.00 0.00 H new ATOM 0 HA SER A 21 8.686 7.271 1.283 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.122 9.008 2.126 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.667 9.357 0.498 1.00 0.00 H new ATOM 0 HG SER A 21 5.309 9.555 0.927 1.00 0.00 H new ATOM 272 N LYS A 22 7.250 6.328 3.187 1.00 0.00 N ATOM 273 CA LYS A 22 6.607 5.476 4.180 1.00 0.00 C ATOM 274 C LYS A 22 5.384 6.164 4.777 1.00 0.00 C ATOM 275 O LYS A 22 4.528 5.517 5.379 1.00 0.00 O ATOM 276 CB LYS A 22 7.596 5.117 5.292 1.00 0.00 C ATOM 277 CG LYS A 22 8.453 6.286 5.745 1.00 0.00 C ATOM 278 CD LYS A 22 9.738 6.382 4.940 1.00 0.00 C ATOM 279 CE LYS A 22 10.858 5.578 5.582 1.00 0.00 C ATOM 280 NZ LYS A 22 11.984 5.342 4.636 1.00 0.00 N ATOM 0 H LYS A 22 7.991 6.922 3.558 1.00 0.00 H new ATOM 0 HA LYS A 22 6.282 4.563 3.682 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.043 4.730 6.148 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.246 4.315 4.943 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.889 7.213 5.643 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.693 6.174 6.802 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.562 6.019 3.927 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.040 7.426 4.857 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.227 6.107 6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.467 4.621 5.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.727 4.791 5.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.638 4.815 3.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.375 6.255 4.327 1.00 0.00 H new ATOM 294 N GLY A 23 5.308 7.480 4.605 1.00 0.00 N ATOM 295 CA GLY A 23 4.184 8.234 5.131 1.00 0.00 C ATOM 296 C GLY A 23 2.913 8.011 4.336 1.00 0.00 C ATOM 297 O GLY A 23 1.826 7.911 4.905 1.00 0.00 O ATOM 0 H GLY A 23 6.004 8.038 4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.014 7.950 6.169 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.429 9.296 5.127 1.00 0.00 H new ATOM 301 N HIS A 24 3.049 7.935 3.015 1.00 0.00 N ATOM 302 CA HIS A 24 1.901 7.723 2.140 1.00 0.00 C ATOM 303 C HIS A 24 1.197 6.412 2.474 1.00 0.00 C ATOM 304 O HIS A 24 -0.032 6.341 2.491 1.00 0.00 O ATOM 305 CB HIS A 24 2.343 7.720 0.677 1.00 0.00 C ATOM 306 CG HIS A 24 2.315 9.076 0.040 1.00 0.00 C ATOM 307 ND1 HIS A 24 3.060 10.140 0.502 1.00 0.00 N ATOM 308 CD2 HIS A 24 1.627 9.537 -1.031 1.00 0.00 C ATOM 309 CE1 HIS A 24 2.830 11.197 -0.256 1.00 0.00 C ATOM 310 NE2 HIS A 24 1.965 10.858 -1.194 1.00 0.00 N ATOM 0 H HIS A 24 3.941 8.017 2.528 1.00 0.00 H new ATOM 0 HA HIS A 24 1.199 8.542 2.298 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.354 7.318 0.612 1.00 0.00 H new ATOM 0 HB3 HIS A 24 1.696 7.049 0.112 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.940 8.971 -1.643 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.274 12.173 -0.130 1.00 0.00 H new ATOM 0 HE2 HIS A 24 1.606 11.477 -1.921 1.00 0.00 H new ATOM 318 N LEU A 25 1.984 5.375 2.739 1.00 0.00 N ATOM 319 CA LEU A 25 1.436 4.064 3.072 1.00 0.00 C ATOM 320 C LEU A 25 0.366 4.180 4.153 1.00 0.00 C ATOM 321 O LEU A 25 -0.724 3.621 4.025 1.00 0.00 O ATOM 322 CB LEU A 25 2.552 3.128 3.541 1.00 0.00 C ATOM 323 CG LEU A 25 2.101 1.845 4.241 1.00 0.00 C ATOM 324 CD1 LEU A 25 1.238 1.005 3.313 1.00 0.00 C ATOM 325 CD2 LEU A 25 3.305 1.048 4.720 1.00 0.00 C ATOM 0 H LEU A 25 3.003 5.416 2.730 1.00 0.00 H new ATOM 0 HA LEU A 25 0.976 3.650 2.175 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.156 2.853 2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.201 3.680 4.221 1.00 0.00 H new ATOM 0 HG LEU A 25 1.503 2.119 5.110 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.927 0.096 3.829 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.357 1.576 3.020 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.811 0.740 2.424 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.965 0.139 5.216 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.930 0.785 3.867 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.884 1.649 5.421 1.00 0.00 H new ATOM 337 N LYS A 26 0.683 4.910 5.216 1.00 0.00 N ATOM 338 CA LYS A 26 -0.251 5.103 6.319 1.00 0.00 C ATOM 339 C LYS A 26 -1.598 5.605 5.809 1.00 0.00 C ATOM 340 O LYS A 26 -2.640 5.014 6.091 1.00 0.00 O ATOM 341 CB LYS A 26 0.323 6.094 7.334 1.00 0.00 C ATOM 342 CG LYS A 26 -0.142 5.844 8.758 1.00 0.00 C ATOM 343 CD LYS A 26 -1.486 6.498 9.029 1.00 0.00 C ATOM 344 CE LYS A 26 -2.093 6.006 10.334 1.00 0.00 C ATOM 345 NZ LYS A 26 -1.370 6.544 11.520 1.00 0.00 N ATOM 0 H LYS A 26 1.581 5.379 5.338 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.402 4.140 6.807 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.411 6.044 7.302 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.041 7.105 7.041 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.217 4.771 8.934 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.599 6.231 9.457 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.364 7.580 9.069 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.168 6.284 8.206 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.141 6.303 10.382 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.069 4.917 10.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.814 6.186 12.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.376 6.240 11.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.414 7.583 11.512 1.00 0.00 H new ATOM 359 N VAL A 27 -1.570 6.699 5.054 1.00 0.00 N ATOM 360 CA VAL A 27 -2.789 7.279 4.502 1.00 0.00 C ATOM 361 C VAL A 27 -3.571 6.249 3.695 1.00 0.00 C ATOM 362 O VAL A 27 -4.793 6.151 3.812 1.00 0.00 O ATOM 363 CB VAL A 27 -2.476 8.490 3.603 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.758 9.071 3.025 1.00 0.00 C ATOM 365 CG2 VAL A 27 -1.706 9.546 4.380 1.00 0.00 C ATOM 0 H VAL A 27 -0.716 7.201 4.811 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.394 7.609 5.347 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.851 8.154 2.775 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.517 9.926 2.393 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.266 8.312 2.431 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.410 9.393 3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.494 10.394 3.729 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.303 9.881 5.229 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.769 9.122 4.740 1.00 0.00 H new ATOM 375 N HIS A 28 -2.858 5.481 2.877 1.00 0.00 N ATOM 376 CA HIS A 28 -3.486 4.456 2.050 1.00 0.00 C ATOM 377 C HIS A 28 -4.405 3.572 2.887 1.00 0.00 C ATOM 378 O HIS A 28 -5.628 3.631 2.755 1.00 0.00 O ATOM 379 CB HIS A 28 -2.420 3.600 1.365 1.00 0.00 C ATOM 380 CG HIS A 28 -2.986 2.477 0.551 1.00 0.00 C ATOM 381 ND1 HIS A 28 -3.588 2.665 -0.675 1.00 0.00 N ATOM 382 CD2 HIS A 28 -3.037 1.147 0.794 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.986 1.499 -1.150 1.00 0.00 C ATOM 384 NE2 HIS A 28 -3.664 0.561 -0.278 1.00 0.00 N ATOM 0 H HIS A 28 -1.846 5.549 2.769 1.00 0.00 H new ATOM 0 HA HIS A 28 -4.085 4.955 1.288 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.814 4.236 0.720 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.754 3.188 2.123 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.707 3.564 -1.142 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.656 0.641 1.668 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -4.490 1.339 -2.092 1.00 0.00 H new ATOM 392 N ILE A 29 -3.809 2.752 3.746 1.00 0.00 N ATOM 393 CA ILE A 29 -4.574 1.856 4.603 1.00 0.00 C ATOM 394 C ILE A 29 -5.561 2.633 5.469 1.00 0.00 C ATOM 395 O ILE A 29 -6.644 2.142 5.784 1.00 0.00 O ATOM 396 CB ILE A 29 -3.652 1.025 5.515 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.925 -0.047 4.701 1.00 0.00 C ATOM 398 CG2 ILE A 29 -4.454 0.390 6.642 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.794 -0.713 5.453 1.00 0.00 C ATOM 0 H ILE A 29 -2.798 2.690 3.867 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.123 1.183 3.945 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.907 1.688 5.955 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.643 -0.807 4.393 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.529 0.405 3.791 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.789 -0.194 7.278 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.930 1.171 7.235 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.219 -0.263 6.221 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.324 -1.462 4.815 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.056 0.036 5.738 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.186 -1.194 6.349 1.00 0.00 H new ATOM 411 N GLU A 30 -5.178 3.848 5.848 1.00 0.00 N ATOM 412 CA GLU A 30 -6.030 4.693 6.677 1.00 0.00 C ATOM 413 C GLU A 30 -7.446 4.757 6.112 1.00 0.00 C ATOM 414 O GLU A 30 -8.425 4.731 6.859 1.00 0.00 O ATOM 415 CB GLU A 30 -5.444 6.103 6.777 1.00 0.00 C ATOM 416 CG GLU A 30 -6.090 6.955 7.856 1.00 0.00 C ATOM 417 CD GLU A 30 -6.214 6.225 9.179 1.00 0.00 C ATOM 418 OE1 GLU A 30 -5.209 5.635 9.628 1.00 0.00 O ATOM 419 OE2 GLU A 30 -7.316 6.245 9.766 1.00 0.00 O ATOM 0 H GLU A 30 -4.284 4.269 5.595 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.075 4.255 7.674 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.375 6.030 6.975 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.556 6.603 5.815 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.501 7.861 7.999 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.080 7.267 7.523 1.00 0.00 H new ATOM 426 N ARG A 31 -7.547 4.841 4.790 1.00 0.00 N ATOM 427 CA ARG A 31 -8.842 4.910 4.125 1.00 0.00 C ATOM 428 C ARG A 31 -9.035 3.723 3.186 1.00 0.00 C ATOM 429 O ARG A 31 -9.968 2.936 3.347 1.00 0.00 O ATOM 430 CB ARG A 31 -8.969 6.219 3.343 1.00 0.00 C ATOM 431 CG ARG A 31 -8.610 7.452 4.157 1.00 0.00 C ATOM 432 CD ARG A 31 -8.622 8.708 3.301 1.00 0.00 C ATOM 433 NE ARG A 31 -7.681 8.621 2.187 1.00 0.00 N ATOM 434 CZ ARG A 31 -7.971 8.049 1.024 1.00 0.00 C ATOM 435 NH1 ARG A 31 -9.169 7.517 0.822 1.00 0.00 N ATOM 436 NH2 ARG A 31 -7.061 8.008 0.058 1.00 0.00 N ATOM 0 H ARG A 31 -6.747 4.863 4.158 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.617 4.876 4.890 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.324 6.172 2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.992 6.318 2.981 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.316 7.564 4.980 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.623 7.322 4.600 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.627 8.873 2.914 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.373 9.570 3.919 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.751 9.021 2.309 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.871 7.546 1.561 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.388 7.079 -0.073 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.138 8.416 0.209 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.285 7.568 -0.835 1.00 0.00 H new ATOM 450 N VAL A 32 -8.148 3.602 2.203 1.00 0.00 N ATOM 451 CA VAL A 32 -8.220 2.512 1.238 1.00 0.00 C ATOM 452 C VAL A 32 -8.617 1.204 1.914 1.00 0.00 C ATOM 453 O VAL A 32 -9.571 0.544 1.501 1.00 0.00 O ATOM 454 CB VAL A 32 -6.876 2.314 0.513 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.993 1.225 -0.542 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.409 3.622 -0.109 1.00 0.00 C ATOM 0 H VAL A 32 -7.371 4.246 2.054 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.981 2.786 0.508 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.132 1.999 1.244 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.033 1.100 -1.043 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.279 0.287 -0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.750 1.507 -1.273 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.458 3.464 -0.617 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.151 3.969 -0.828 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.283 4.372 0.672 1.00 0.00 H new ATOM 466 N HIS A 33 -7.880 0.836 2.958 1.00 0.00 N ATOM 467 CA HIS A 33 -8.156 -0.393 3.693 1.00 0.00 C ATOM 468 C HIS A 33 -8.780 -0.085 5.051 1.00 0.00 C ATOM 469 O HIS A 33 -8.094 -0.071 6.073 1.00 0.00 O ATOM 470 CB HIS A 33 -6.871 -1.199 3.881 1.00 0.00 C ATOM 471 CG HIS A 33 -6.291 -1.710 2.598 1.00 0.00 C ATOM 472 ND1 HIS A 33 -6.705 -2.881 1.999 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.326 -1.201 1.798 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.018 -3.071 0.887 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.174 -2.065 0.741 1.00 0.00 N ATOM 0 H HIS A 33 -7.088 1.371 3.313 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.865 -0.983 3.112 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.131 -0.575 4.382 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.075 -2.043 4.540 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.777 -0.285 1.960 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.128 -3.907 0.212 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.517 -1.949 -0.031 1.00 0.00 H new