USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 190 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 130:sc= 0.134 USER MOD Set 1.2: A 18 CYS SG : rot -37:sc= 0.467 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.74 K(o=-9.3,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -8.12! C(o=-9.3!,f=-9.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0229) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0318 USER MOD Single : A 24 LYS NZ :NH3+ 165:sc=-0.00206 (180deg=-0.107) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0351 USER MOD Single : A 27 GLN : amide:sc= -0.575 K(o=-0.57,f=-3.6!) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.14 K(o=-0.14,f=-1.8!) USER MOD Single : A 33 GLN : amide:sc= -0.0116 X(o=-0.012,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -5.327 7.120 -5.526 1.00 0.00 N ATOM 125 CA PRO A 12 -4.598 7.167 -6.797 1.00 0.00 C ATOM 126 C PRO A 12 -3.849 5.870 -7.084 1.00 0.00 C ATOM 127 O PRO A 12 -3.892 5.351 -8.200 1.00 0.00 O ATOM 128 CB PRO A 12 -3.612 8.321 -6.598 1.00 0.00 C ATOM 129 CG PRO A 12 -3.416 8.402 -5.124 1.00 0.00 C ATOM 130 CD PRO A 12 -4.729 8.001 -4.509 1.00 0.00 C ATOM 0 HA PRO A 12 -5.268 7.302 -7.646 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.670 8.130 -7.113 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.010 9.254 -6.996 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.614 7.738 -4.800 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.136 9.411 -4.822 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.587 7.482 -3.561 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.359 8.867 -4.307 1.00 0.00 H new ATOM 138 N TYR A 13 -3.164 5.352 -6.071 1.00 0.00 N ATOM 139 CA TYR A 13 -2.403 4.116 -6.216 1.00 0.00 C ATOM 140 C TYR A 13 -3.157 2.938 -5.606 1.00 0.00 C ATOM 141 O TYR A 13 -3.533 2.967 -4.435 1.00 0.00 O ATOM 142 CB TYR A 13 -1.032 4.256 -5.553 1.00 0.00 C ATOM 143 CG TYR A 13 -0.364 5.586 -5.819 1.00 0.00 C ATOM 144 CD1 TYR A 13 0.356 5.802 -6.988 1.00 0.00 C ATOM 145 CD2 TYR A 13 -0.451 6.626 -4.902 1.00 0.00 C ATOM 146 CE1 TYR A 13 0.969 7.015 -7.235 1.00 0.00 C ATOM 147 CE2 TYR A 13 0.157 7.843 -5.142 1.00 0.00 C ATOM 148 CZ TYR A 13 0.866 8.033 -6.310 1.00 0.00 C ATOM 149 OH TYR A 13 1.474 9.243 -6.551 1.00 0.00 O ATOM 0 H TYR A 13 -3.120 5.768 -5.141 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.267 3.926 -7.281 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.143 4.123 -4.477 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.383 3.455 -5.908 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.438 5.008 -7.716 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.004 6.481 -3.986 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.526 7.166 -8.148 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.078 8.641 -4.419 1.00 0.00 H new ATOM 0 HH TYR A 13 1.303 9.850 -5.801 1.00 0.00 H new ATOM 159 N GLU A 14 -3.373 1.902 -6.411 1.00 0.00 N ATOM 160 CA GLU A 14 -4.082 0.713 -5.951 1.00 0.00 C ATOM 161 C GLU A 14 -3.436 -0.554 -6.504 1.00 0.00 C ATOM 162 O GLU A 14 -3.097 -0.626 -7.685 1.00 0.00 O ATOM 163 CB GLU A 14 -5.552 0.775 -6.371 1.00 0.00 C ATOM 164 CG GLU A 14 -6.387 -0.377 -5.837 1.00 0.00 C ATOM 165 CD GLU A 14 -7.566 -0.707 -6.731 1.00 0.00 C ATOM 166 OE1 GLU A 14 -8.258 0.236 -7.170 1.00 0.00 O ATOM 167 OE2 GLU A 14 -7.798 -1.906 -6.992 1.00 0.00 O ATOM 0 H GLU A 14 -3.068 1.862 -7.383 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.023 0.684 -4.863 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.981 1.715 -6.024 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.610 0.781 -7.459 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.756 -1.260 -5.733 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.751 -0.126 -4.841 1.00 0.00 H new ATOM 174 N CYS A 15 -3.269 -1.550 -5.641 1.00 0.00 N ATOM 175 CA CYS A 15 -2.663 -2.814 -6.041 1.00 0.00 C ATOM 176 C CYS A 15 -3.656 -3.672 -6.819 1.00 0.00 C ATOM 177 O CYS A 15 -4.869 -3.518 -6.678 1.00 0.00 O ATOM 178 CB CYS A 15 -2.168 -3.578 -4.811 1.00 0.00 C ATOM 179 SG CYS A 15 -1.537 -5.247 -5.176 1.00 0.00 S ATOM 0 H CYS A 15 -3.545 -1.506 -4.660 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.815 -2.592 -6.689 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.379 -3.000 -4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.985 -3.659 -4.094 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.368 -5.399 -4.627 1.00 0.00 H new ATOM 184 N SER A 16 -3.133 -4.575 -7.642 1.00 0.00 N ATOM 185 CA SER A 16 -3.973 -5.455 -8.446 1.00 0.00 C ATOM 186 C SER A 16 -3.925 -6.885 -7.917 1.00 0.00 C ATOM 187 O SER A 16 -4.895 -7.635 -8.035 1.00 0.00 O ATOM 188 CB SER A 16 -3.526 -5.425 -9.909 1.00 0.00 C ATOM 189 OG SER A 16 -2.230 -5.979 -10.058 1.00 0.00 O ATOM 0 H SER A 16 -2.131 -4.717 -7.770 1.00 0.00 H new ATOM 0 HA SER A 16 -5.000 -5.096 -8.380 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.236 -5.982 -10.521 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.530 -4.397 -10.273 1.00 0.00 H new ATOM 0 HG SER A 16 -1.968 -5.950 -11.002 1.00 0.00 H new ATOM 195 N ILE A 17 -2.790 -7.255 -7.334 1.00 0.00 N ATOM 196 CA ILE A 17 -2.615 -8.595 -6.785 1.00 0.00 C ATOM 197 C ILE A 17 -3.662 -8.892 -5.718 1.00 0.00 C ATOM 198 O ILE A 17 -4.405 -9.870 -5.816 1.00 0.00 O ATOM 199 CB ILE A 17 -1.212 -8.775 -6.177 1.00 0.00 C ATOM 200 CG1 ILE A 17 -0.141 -8.638 -7.260 1.00 0.00 C ATOM 201 CG2 ILE A 17 -1.104 -10.126 -5.486 1.00 0.00 C ATOM 202 CD1 ILE A 17 1.198 -8.172 -6.731 1.00 0.00 C ATOM 0 H ILE A 17 -1.978 -6.647 -7.229 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.735 -9.294 -7.613 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.052 -7.994 -5.434 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.012 -9.600 -7.755 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.489 -7.934 -8.016 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.107 -10.239 -5.061 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.846 -10.188 -4.690 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.282 -10.921 -6.211 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.909 -8.098 -7.554 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.084 -7.195 -6.261 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.568 -8.887 -5.996 1.00 0.00 H new ATOM 214 N CYS A 18 -3.718 -8.042 -4.698 1.00 0.00 N ATOM 215 CA CYS A 18 -4.675 -8.212 -3.611 1.00 0.00 C ATOM 216 C CYS A 18 -5.855 -7.258 -3.772 1.00 0.00 C ATOM 217 O CYS A 18 -7.009 -7.647 -3.595 1.00 0.00 O ATOM 218 CB CYS A 18 -3.994 -7.975 -2.262 1.00 0.00 C ATOM 219 SG CYS A 18 -3.131 -6.376 -2.136 1.00 0.00 S ATOM 0 H CYS A 18 -3.111 -7.228 -4.602 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.049 -9.235 -3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.744 -8.034 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.278 -8.777 -2.082 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.582 -6.088 -3.279 1.00 0.00 H new ATOM 224 N GLY A 19 -5.557 -6.007 -4.109 1.00 0.00 N ATOM 225 CA GLY A 19 -6.603 -5.017 -4.288 1.00 0.00 C ATOM 226 C GLY A 19 -6.557 -3.928 -3.235 1.00 0.00 C ATOM 227 O GLY A 19 -7.581 -3.328 -2.906 1.00 0.00 O ATOM 0 H GLY A 19 -4.610 -5.661 -4.261 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.508 -4.567 -5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.575 -5.510 -4.255 1.00 0.00 H new ATOM 231 N LYS A 20 -5.367 -3.672 -2.702 1.00 0.00 N ATOM 232 CA LYS A 20 -5.190 -2.648 -1.680 1.00 0.00 C ATOM 233 C LYS A 20 -5.091 -1.262 -2.309 1.00 0.00 C ATOM 234 O LYS A 20 -5.092 -1.123 -3.532 1.00 0.00 O ATOM 235 CB LYS A 20 -3.935 -2.936 -0.852 1.00 0.00 C ATOM 236 CG LYS A 20 -4.179 -3.876 0.316 1.00 0.00 C ATOM 237 CD LYS A 20 -2.940 -4.019 1.184 1.00 0.00 C ATOM 238 CE LYS A 20 -3.249 -4.753 2.479 1.00 0.00 C ATOM 239 NZ LYS A 20 -3.703 -6.149 2.230 1.00 0.00 N ATOM 0 H LYS A 20 -4.510 -4.161 -2.962 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.062 -2.669 -1.026 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.173 -3.367 -1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.536 -1.995 -0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.006 -3.501 0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.476 -4.855 -0.060 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.169 -4.559 0.634 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.538 -3.032 1.411 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.360 -4.767 3.110 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.020 -4.213 3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.822 -6.642 3.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.611 -6.134 1.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.994 -6.648 1.656 1.00 0.00 H new ATOM 253 N SER A 21 -5.003 -0.239 -1.464 1.00 0.00 N ATOM 254 CA SER A 21 -4.905 1.137 -1.938 1.00 0.00 C ATOM 255 C SER A 21 -3.959 1.948 -1.059 1.00 0.00 C ATOM 256 O SER A 21 -3.955 1.806 0.164 1.00 0.00 O ATOM 257 CB SER A 21 -6.288 1.791 -1.959 1.00 0.00 C ATOM 258 OG SER A 21 -6.772 2.001 -0.644 1.00 0.00 O ATOM 0 H SER A 21 -4.998 -0.337 -0.449 1.00 0.00 H new ATOM 0 HA SER A 21 -4.505 1.119 -2.952 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.236 2.743 -2.487 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.985 1.159 -2.510 1.00 0.00 H new ATOM 0 HG SER A 21 -7.656 2.421 -0.684 1.00 0.00 H new ATOM 264 N PHE A 22 -3.159 2.800 -1.690 1.00 0.00 N ATOM 265 CA PHE A 22 -2.207 3.635 -0.967 1.00 0.00 C ATOM 266 C PHE A 22 -2.186 5.052 -1.532 1.00 0.00 C ATOM 267 O PHE A 22 -2.383 5.258 -2.730 1.00 0.00 O ATOM 268 CB PHE A 22 -0.805 3.025 -1.037 1.00 0.00 C ATOM 269 CG PHE A 22 -0.770 1.562 -0.697 1.00 0.00 C ATOM 270 CD1 PHE A 22 -1.077 0.608 -1.654 1.00 0.00 C ATOM 271 CD2 PHE A 22 -0.432 1.141 0.578 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.046 -0.739 -1.346 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.398 -0.205 0.893 1.00 0.00 C ATOM 274 CZ PHE A 22 -0.707 -1.146 -0.070 1.00 0.00 C ATOM 0 H PHE A 22 -3.151 2.931 -2.702 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.523 3.683 0.075 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.406 3.166 -2.041 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.148 3.564 -0.354 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.344 0.921 -2.653 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.192 1.873 1.335 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.286 -1.472 -2.102 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.130 -0.520 1.891 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.684 -2.198 0.174 1.00 0.00 H new ATOM 284 N THR A 23 -1.945 6.027 -0.661 1.00 0.00 N ATOM 285 CA THR A 23 -1.899 7.424 -1.072 1.00 0.00 C ATOM 286 C THR A 23 -0.461 7.903 -1.236 1.00 0.00 C ATOM 287 O THR A 23 -0.190 9.104 -1.225 1.00 0.00 O ATOM 288 CB THR A 23 -2.617 8.332 -0.055 1.00 0.00 C ATOM 289 OG1 THR A 23 -2.476 7.796 1.265 1.00 0.00 O ATOM 290 CG2 THR A 23 -4.093 8.467 -0.398 1.00 0.00 C ATOM 0 H THR A 23 -1.779 5.874 0.334 1.00 0.00 H new ATOM 0 HA THR A 23 -2.412 7.488 -2.032 1.00 0.00 H new ATOM 0 HB THR A 23 -2.159 9.320 -0.096 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.934 8.380 1.906 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.579 9.112 0.334 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.197 8.902 -1.392 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.562 7.483 -0.382 1.00 0.00 H new ATOM 298 N LYS A 24 0.458 6.956 -1.390 1.00 0.00 N ATOM 299 CA LYS A 24 1.870 7.280 -1.559 1.00 0.00 C ATOM 300 C LYS A 24 2.545 6.291 -2.504 1.00 0.00 C ATOM 301 O LYS A 24 2.699 5.113 -2.180 1.00 0.00 O ATOM 302 CB LYS A 24 2.581 7.275 -0.205 1.00 0.00 C ATOM 303 CG LYS A 24 2.466 8.590 0.547 1.00 0.00 C ATOM 304 CD LYS A 24 1.232 8.619 1.434 1.00 0.00 C ATOM 305 CE LYS A 24 1.502 7.977 2.786 1.00 0.00 C ATOM 306 NZ LYS A 24 2.345 8.844 3.654 1.00 0.00 N ATOM 0 H LYS A 24 0.250 5.957 -1.401 1.00 0.00 H new ATOM 0 HA LYS A 24 1.939 8.277 -1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.167 6.477 0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.635 7.045 -0.358 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.357 8.741 1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.423 9.415 -0.165 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.910 9.650 1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.414 8.096 0.939 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.555 7.773 3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.998 7.018 2.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.298 8.503 4.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.331 8.813 3.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.996 9.823 3.611 1.00 0.00 H new ATOM 320 N LYS A 25 2.949 6.777 -3.673 1.00 0.00 N ATOM 321 CA LYS A 25 3.611 5.937 -4.664 1.00 0.00 C ATOM 322 C LYS A 25 4.569 4.957 -3.994 1.00 0.00 C ATOM 323 O LYS A 25 4.623 3.782 -4.356 1.00 0.00 O ATOM 324 CB LYS A 25 4.372 6.803 -5.670 1.00 0.00 C ATOM 325 CG LYS A 25 4.957 6.016 -6.830 1.00 0.00 C ATOM 326 CD LYS A 25 3.975 5.913 -7.985 1.00 0.00 C ATOM 327 CE LYS A 25 4.055 7.129 -8.895 1.00 0.00 C ATOM 328 NZ LYS A 25 3.433 6.871 -10.223 1.00 0.00 N ATOM 0 H LYS A 25 2.829 7.749 -3.957 1.00 0.00 H new ATOM 0 HA LYS A 25 2.845 5.367 -5.190 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.699 7.566 -6.062 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.177 7.324 -5.152 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.873 6.497 -7.172 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.229 5.016 -6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.183 5.012 -8.561 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.962 5.815 -7.595 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.556 7.973 -8.418 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.099 7.412 -9.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.508 7.724 -10.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.925 6.083 -10.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.430 6.626 -10.095 1.00 0.00 H new ATOM 342 N SER A 26 5.321 5.448 -3.014 1.00 0.00 N ATOM 343 CA SER A 26 6.278 4.616 -2.295 1.00 0.00 C ATOM 344 C SER A 26 5.569 3.481 -1.562 1.00 0.00 C ATOM 345 O SER A 26 6.030 2.340 -1.570 1.00 0.00 O ATOM 346 CB SER A 26 7.075 5.461 -1.299 1.00 0.00 C ATOM 347 OG SER A 26 6.234 5.979 -0.282 1.00 0.00 O ATOM 0 H SER A 26 5.286 6.418 -2.700 1.00 0.00 H new ATOM 0 HA SER A 26 6.963 4.183 -3.024 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.862 4.855 -0.851 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.565 6.282 -1.823 1.00 0.00 H new ATOM 0 HG SER A 26 6.767 6.514 0.343 1.00 0.00 H new ATOM 353 N GLN A 27 4.445 3.804 -0.930 1.00 0.00 N ATOM 354 CA GLN A 27 3.672 2.812 -0.192 1.00 0.00 C ATOM 355 C GLN A 27 3.314 1.628 -1.084 1.00 0.00 C ATOM 356 O GLN A 27 3.464 0.471 -0.688 1.00 0.00 O ATOM 357 CB GLN A 27 2.399 3.444 0.372 1.00 0.00 C ATOM 358 CG GLN A 27 2.642 4.316 1.594 1.00 0.00 C ATOM 359 CD GLN A 27 2.969 3.506 2.833 1.00 0.00 C ATOM 360 OE1 GLN A 27 3.336 2.334 2.744 1.00 0.00 O ATOM 361 NE2 GLN A 27 2.837 4.128 3.999 1.00 0.00 N ATOM 0 H GLN A 27 4.050 4.744 -0.914 1.00 0.00 H new ATOM 0 HA GLN A 27 4.286 2.450 0.633 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.927 4.045 -0.405 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.696 2.653 0.634 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.462 5.004 1.387 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.757 4.923 1.784 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.530 5.100 4.026 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.043 3.633 4.867 1.00 0.00 H new ATOM 370 N LEU A 28 2.839 1.923 -2.289 1.00 0.00 N ATOM 371 CA LEU A 28 2.458 0.882 -3.238 1.00 0.00 C ATOM 372 C LEU A 28 3.673 0.066 -3.667 1.00 0.00 C ATOM 373 O LEU A 28 3.691 -1.158 -3.534 1.00 0.00 O ATOM 374 CB LEU A 28 1.787 1.503 -4.464 1.00 0.00 C ATOM 375 CG LEU A 28 1.368 0.528 -5.565 1.00 0.00 C ATOM 376 CD1 LEU A 28 0.059 -0.155 -5.202 1.00 0.00 C ATOM 377 CD2 LEU A 28 1.242 1.251 -6.898 1.00 0.00 C ATOM 0 H LEU A 28 2.708 2.875 -2.632 1.00 0.00 H new ATOM 0 HA LEU A 28 1.751 0.215 -2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.903 2.048 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.470 2.235 -4.895 1.00 0.00 H new ATOM 0 HG LEU A 28 2.139 -0.236 -5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.224 -0.845 -5.997 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.182 -0.706 -4.270 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.721 0.596 -5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.943 0.542 -7.670 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.491 2.036 -6.816 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.202 1.694 -7.164 1.00 0.00 H new ATOM 389 N HIS A 29 4.689 0.752 -4.181 1.00 0.00 N ATOM 390 CA HIS A 29 5.910 0.091 -4.628 1.00 0.00 C ATOM 391 C HIS A 29 6.449 -0.842 -3.548 1.00 0.00 C ATOM 392 O HIS A 29 6.788 -1.993 -3.821 1.00 0.00 O ATOM 393 CB HIS A 29 6.971 1.129 -4.997 1.00 0.00 C ATOM 394 CG HIS A 29 6.755 1.754 -6.341 1.00 0.00 C ATOM 395 ND1 HIS A 29 7.778 2.284 -7.098 1.00 0.00 N ATOM 396 CD2 HIS A 29 5.624 1.931 -7.064 1.00 0.00 C ATOM 397 CE1 HIS A 29 7.286 2.762 -8.227 1.00 0.00 C ATOM 398 NE2 HIS A 29 5.981 2.559 -8.231 1.00 0.00 N ATOM 0 H HIS A 29 4.691 1.765 -4.298 1.00 0.00 H new ATOM 0 HA HIS A 29 5.670 -0.503 -5.510 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.981 1.912 -4.239 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.953 0.655 -4.979 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.627 1.633 -6.776 1.00 0.00 H new ATOM 0 HE1 HIS A 29 7.854 3.238 -9.013 1.00 0.00 H new ATOM 0 HE2 HIS A 29 5.342 2.826 -8.980 1.00 0.00 H new ATOM 406 N VAL A 30 6.525 -0.337 -2.320 1.00 0.00 N ATOM 407 CA VAL A 30 7.022 -1.126 -1.199 1.00 0.00 C ATOM 408 C VAL A 30 6.056 -2.252 -0.848 1.00 0.00 C ATOM 409 O VAL A 30 6.474 -3.345 -0.466 1.00 0.00 O ATOM 410 CB VAL A 30 7.247 -0.249 0.048 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.671 -1.104 1.232 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.280 0.830 -0.239 1.00 0.00 C ATOM 0 H VAL A 30 6.249 0.614 -2.077 1.00 0.00 H new ATOM 0 HA VAL A 30 7.975 -1.554 -1.510 1.00 0.00 H new ATOM 0 HB VAL A 30 6.306 0.240 0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.825 -0.468 2.103 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.893 -1.835 1.450 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.599 -1.623 0.992 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.426 1.440 0.652 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.225 0.364 -0.519 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.930 1.460 -1.056 1.00 0.00 H new ATOM 422 N HIS A 31 4.763 -1.977 -0.981 1.00 0.00 N ATOM 423 CA HIS A 31 3.736 -2.968 -0.679 1.00 0.00 C ATOM 424 C HIS A 31 3.875 -4.188 -1.584 1.00 0.00 C ATOM 425 O HIS A 31 3.829 -5.326 -1.119 1.00 0.00 O ATOM 426 CB HIS A 31 2.344 -2.356 -0.839 1.00 0.00 C ATOM 427 CG HIS A 31 1.280 -3.362 -1.152 1.00 0.00 C ATOM 428 ND1 HIS A 31 0.803 -4.267 -0.227 1.00 0.00 N ATOM 429 CD2 HIS A 31 0.598 -3.602 -2.297 1.00 0.00 C ATOM 430 CE1 HIS A 31 -0.125 -5.021 -0.789 1.00 0.00 C ATOM 431 NE2 HIS A 31 -0.268 -4.638 -2.045 1.00 0.00 N ATOM 0 H HIS A 31 4.401 -1.077 -1.296 1.00 0.00 H new ATOM 0 HA HIS A 31 3.868 -3.288 0.355 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.079 -1.832 0.079 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.373 -1.611 -1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.713 -3.077 -3.234 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.673 -5.815 -0.304 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.916 -5.046 -2.719 1.00 0.00 H new ATOM 439 N GLN A 32 4.045 -3.942 -2.879 1.00 0.00 N ATOM 440 CA GLN A 32 4.189 -5.021 -3.849 1.00 0.00 C ATOM 441 C GLN A 32 5.154 -6.086 -3.339 1.00 0.00 C ATOM 442 O GLN A 32 5.012 -7.267 -3.655 1.00 0.00 O ATOM 443 CB GLN A 32 4.682 -4.469 -5.188 1.00 0.00 C ATOM 444 CG GLN A 32 3.659 -3.600 -5.902 1.00 0.00 C ATOM 445 CD GLN A 32 3.931 -3.479 -7.388 1.00 0.00 C ATOM 446 OE1 GLN A 32 4.605 -4.324 -7.979 1.00 0.00 O ATOM 447 NE2 GLN A 32 3.407 -2.425 -8.002 1.00 0.00 N ATOM 0 H GLN A 32 4.086 -3.005 -3.281 1.00 0.00 H new ATOM 0 HA GLN A 32 3.211 -5.481 -3.991 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.587 -3.886 -5.020 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.955 -5.302 -5.836 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.664 -4.019 -5.752 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.657 -2.606 -5.455 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.855 -1.749 -7.474 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.556 -2.291 -9.002 1.00 0.00 H new ATOM 456 N GLN A 33 6.135 -5.660 -2.550 1.00 0.00 N ATOM 457 CA GLN A 33 7.123 -6.578 -1.997 1.00 0.00 C ATOM 458 C GLN A 33 6.447 -7.712 -1.234 1.00 0.00 C ATOM 459 O GLN A 33 6.864 -8.867 -1.321 1.00 0.00 O ATOM 460 CB GLN A 33 8.086 -5.829 -1.074 1.00 0.00 C ATOM 461 CG GLN A 33 8.902 -4.761 -1.783 1.00 0.00 C ATOM 462 CD GLN A 33 10.229 -4.492 -1.101 1.00 0.00 C ATOM 463 OE1 GLN A 33 11.083 -5.375 -1.008 1.00 0.00 O ATOM 464 NE2 GLN A 33 10.411 -3.268 -0.620 1.00 0.00 N ATOM 0 H GLN A 33 6.267 -4.685 -2.280 1.00 0.00 H new ATOM 0 HA GLN A 33 7.686 -7.008 -2.826 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.517 -5.365 -0.269 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.765 -6.546 -0.612 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.083 -5.071 -2.812 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.326 -3.837 -1.825 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.677 -2.567 -0.719 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.285 -3.029 -0.152 1.00 0.00 H new ATOM 473 N ILE A 34 5.402 -7.374 -0.486 1.00 0.00 N ATOM 474 CA ILE A 34 4.667 -8.364 0.291 1.00 0.00 C ATOM 475 C ILE A 34 4.254 -9.549 -0.576 1.00 0.00 C ATOM 476 O ILE A 34 4.044 -10.654 -0.077 1.00 0.00 O ATOM 477 CB ILE A 34 3.410 -7.753 0.938 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.875 -8.675 2.036 1.00 0.00 C ATOM 479 CG2 ILE A 34 2.342 -7.500 -0.116 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.850 -8.016 2.932 1.00 0.00 C ATOM 0 H ILE A 34 5.045 -6.422 -0.402 1.00 0.00 H new ATOM 0 HA ILE A 34 5.339 -8.709 1.077 1.00 0.00 H new ATOM 0 HB ILE A 34 3.680 -6.799 1.391 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.429 -9.556 1.574 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.709 -9.022 2.646 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.460 -7.068 0.356 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.727 -6.809 -0.866 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.073 -8.442 -0.595 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.515 -8.728 3.686 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.297 -7.151 3.422 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.998 -7.693 2.334 1.00 0.00 H new ATOM 492 N HIS A 35 4.142 -9.310 -1.879 1.00 0.00 N ATOM 493 CA HIS A 35 3.756 -10.358 -2.818 1.00 0.00 C ATOM 494 C HIS A 35 4.985 -11.089 -3.350 1.00 0.00 C ATOM 495 O HIS A 35 5.006 -12.319 -3.421 1.00 0.00 O ATOM 496 CB HIS A 35 2.959 -9.763 -3.979 1.00 0.00 C ATOM 497 CG HIS A 35 1.639 -9.189 -3.568 1.00 0.00 C ATOM 498 ND1 HIS A 35 0.645 -9.937 -2.973 1.00 0.00 N ATOM 499 CD2 HIS A 35 1.151 -7.930 -3.667 1.00 0.00 C ATOM 500 CE1 HIS A 35 -0.397 -9.164 -2.726 1.00 0.00 C ATOM 501 NE2 HIS A 35 -0.116 -7.941 -3.137 1.00 0.00 N ATOM 0 H HIS A 35 4.313 -8.401 -2.308 1.00 0.00 H new ATOM 0 HA HIS A 35 3.130 -11.075 -2.288 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.553 -8.982 -4.454 1.00 0.00 H new ATOM 0 HB3 HIS A 35 2.792 -10.537 -4.728 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.663 -7.076 -4.085 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.322 -9.479 -2.266 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -0.738 -7.136 -3.072 1.00 0.00 H new