USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 170 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 -171:sc= -1.09 USER MOD Set 1.2: A 18 CYS SG : rot -123:sc= 0.416 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.271 K(o=-2,f=-5.2) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.6 K(o=-2,f=-3.7!) USER MOD Set 2.1: A 14 THR OG1 : rot -87:sc= 0.25 USER MOD Set 2.2: A 21 ASN : amide:sc= -1.18! C(o=-0.93!,f=-4.7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.892 -5.698 0.738 1.00 0.00 N ATOM 150 CA THR A 14 -3.948 -6.013 1.803 1.00 0.00 C ATOM 151 C THR A 14 -2.545 -5.530 1.455 1.00 0.00 C ATOM 152 O THR A 14 -2.054 -5.759 0.348 1.00 0.00 O ATOM 153 CB THR A 14 -3.902 -7.527 2.083 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.213 -8.005 2.404 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.950 -7.837 3.228 1.00 0.00 C ATOM 0 HA THR A 14 -4.296 -5.496 2.697 1.00 0.00 H new ATOM 0 HB THR A 14 -3.541 -8.030 1.186 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.372 -7.903 3.366 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.934 -8.912 3.407 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.947 -7.498 2.969 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.285 -7.324 4.129 1.00 0.00 H new ATOM 163 N CYS A 15 -1.901 -4.861 2.405 1.00 0.00 N ATOM 164 CA CYS A 15 -0.554 -4.345 2.200 1.00 0.00 C ATOM 165 C CYS A 15 0.475 -5.471 2.259 1.00 0.00 C ATOM 166 O CYS A 15 0.734 -6.034 3.322 1.00 0.00 O ATOM 167 CB CYS A 15 -0.225 -3.284 3.252 1.00 0.00 C ATOM 168 SG CYS A 15 1.284 -2.327 2.898 1.00 0.00 S ATOM 0 H CYS A 15 -2.292 -4.663 3.326 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.514 -3.890 1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.067 -2.597 3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.114 -3.771 4.221 1.00 0.00 H new ATOM 0 HG CYS A 15 1.584 -1.593 3.928 1.00 0.00 H new ATOM 173 N ASP A 16 1.057 -5.793 1.109 1.00 0.00 N ATOM 174 CA ASP A 16 2.058 -6.851 1.029 1.00 0.00 C ATOM 175 C ASP A 16 3.361 -6.417 1.694 1.00 0.00 C ATOM 176 O ASP A 16 4.250 -7.235 1.928 1.00 0.00 O ATOM 177 CB ASP A 16 2.316 -7.228 -0.431 1.00 0.00 C ATOM 178 CG ASP A 16 1.401 -8.336 -0.913 1.00 0.00 C ATOM 179 OD1 ASP A 16 0.265 -8.432 -0.403 1.00 0.00 O ATOM 180 OD2 ASP A 16 1.820 -9.106 -1.802 1.00 0.00 O ATOM 0 H ASP A 16 0.853 -5.337 0.220 1.00 0.00 H new ATOM 0 HA ASP A 16 1.674 -7.723 1.559 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.179 -6.348 -1.060 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.353 -7.542 -0.544 1.00 0.00 H new ATOM 185 N GLU A 17 3.465 -5.126 1.993 1.00 0.00 N ATOM 186 CA GLU A 17 4.661 -4.585 2.629 1.00 0.00 C ATOM 187 C GLU A 17 4.752 -5.032 4.085 1.00 0.00 C ATOM 188 O GLU A 17 5.828 -5.383 4.572 1.00 0.00 O ATOM 189 CB GLU A 17 4.658 -3.057 2.553 1.00 0.00 C ATOM 190 CG GLU A 17 4.444 -2.518 1.148 1.00 0.00 C ATOM 191 CD GLU A 17 5.743 -2.349 0.384 1.00 0.00 C ATOM 192 OE1 GLU A 17 6.715 -1.832 0.974 1.00 0.00 O ATOM 193 OE2 GLU A 17 5.788 -2.733 -0.803 1.00 0.00 O ATOM 0 H GLU A 17 2.737 -4.436 1.806 1.00 0.00 H new ATOM 0 HA GLU A 17 5.531 -4.967 2.094 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.874 -2.671 3.205 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.606 -2.681 2.937 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.789 -3.195 0.599 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.933 -1.557 1.205 1.00 0.00 H new ATOM 200 N CYS A 18 3.617 -5.017 4.775 1.00 0.00 N ATOM 201 CA CYS A 18 3.567 -5.419 6.176 1.00 0.00 C ATOM 202 C CYS A 18 2.507 -6.494 6.395 1.00 0.00 C ATOM 203 O CYS A 18 2.717 -7.444 7.149 1.00 0.00 O ATOM 204 CB CYS A 18 3.275 -4.210 7.066 1.00 0.00 C ATOM 205 SG CYS A 18 1.700 -3.374 6.691 1.00 0.00 S ATOM 0 H CYS A 18 2.718 -4.731 4.387 1.00 0.00 H new ATOM 0 HA CYS A 18 4.539 -5.832 6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.264 -4.533 8.107 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.089 -3.492 6.964 1.00 0.00 H new ATOM 0 HG CYS A 18 1.927 -2.123 6.419 1.00 0.00 H new ATOM 210 N GLY A 19 1.366 -6.338 5.730 1.00 0.00 N ATOM 211 CA GLY A 19 0.290 -7.301 5.865 1.00 0.00 C ATOM 212 C GLY A 19 -0.992 -6.672 6.375 1.00 0.00 C ATOM 213 O GLY A 19 -1.915 -7.373 6.790 1.00 0.00 O ATOM 0 H GLY A 19 1.168 -5.561 5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.102 -7.769 4.899 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.599 -8.093 6.547 1.00 0.00 H new ATOM 217 N LYS A 20 -1.049 -5.345 6.347 1.00 0.00 N ATOM 218 CA LYS A 20 -2.226 -4.620 6.809 1.00 0.00 C ATOM 219 C LYS A 20 -3.411 -4.853 5.877 1.00 0.00 C ATOM 220 O LYS A 20 -3.238 -5.261 4.729 1.00 0.00 O ATOM 221 CB LYS A 20 -1.924 -3.122 6.901 1.00 0.00 C ATOM 222 CG LYS A 20 -1.358 -2.697 8.245 1.00 0.00 C ATOM 223 CD LYS A 20 -2.461 -2.412 9.250 1.00 0.00 C ATOM 224 CE LYS A 20 -1.924 -1.692 10.478 1.00 0.00 C ATOM 225 NZ LYS A 20 -1.236 -2.625 11.412 1.00 0.00 N ATOM 0 H LYS A 20 -0.293 -4.750 6.009 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.486 -4.995 7.799 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.216 -2.854 6.117 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.840 -2.563 6.709 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.707 -3.481 8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.743 -1.806 8.116 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.235 -1.805 8.780 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.930 -3.348 9.552 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.229 -0.912 10.167 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.745 -1.198 10.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.885 -2.096 12.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.905 -3.355 11.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.436 -3.077 10.924 1.00 0.00 H new ATOM 239 N ASN A 21 -4.613 -4.592 6.379 1.00 0.00 N ATOM 240 CA ASN A 21 -5.827 -4.773 5.590 1.00 0.00 C ATOM 241 C ASN A 21 -6.621 -3.473 5.507 1.00 0.00 C ATOM 242 O ASN A 21 -6.877 -2.823 6.521 1.00 0.00 O ATOM 243 CB ASN A 21 -6.695 -5.876 6.198 1.00 0.00 C ATOM 244 CG ASN A 21 -6.069 -7.250 6.055 1.00 0.00 C ATOM 245 OD1 ASN A 21 -5.034 -7.408 5.407 1.00 0.00 O ATOM 246 ND2 ASN A 21 -6.696 -8.252 6.660 1.00 0.00 N ATOM 0 H ASN A 21 -4.773 -4.255 7.328 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.535 -5.064 4.581 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.861 -5.663 7.254 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.672 -5.873 5.715 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.322 -9.199 6.598 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.551 -8.075 7.187 1.00 0.00 H new ATOM 253 N PHE A 22 -7.009 -3.100 4.292 1.00 0.00 N ATOM 254 CA PHE A 22 -7.774 -1.878 4.076 1.00 0.00 C ATOM 255 C PHE A 22 -8.952 -2.132 3.140 1.00 0.00 C ATOM 256 O PHE A 22 -8.768 -2.461 1.968 1.00 0.00 O ATOM 257 CB PHE A 22 -6.875 -0.784 3.496 1.00 0.00 C ATOM 258 CG PHE A 22 -5.608 -0.574 4.275 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.473 -1.317 3.990 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.551 0.365 5.292 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.306 -1.127 4.705 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.386 0.560 6.011 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.262 -0.187 5.716 1.00 0.00 C ATOM 0 H PHE A 22 -6.806 -3.626 3.442 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.162 -1.547 5.039 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.621 -1.041 2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.431 0.153 3.463 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.501 -2.053 3.200 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.427 0.952 5.526 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.429 -1.713 4.473 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.355 1.295 6.802 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.350 -0.036 6.275 1.00 0.00 H new ATOM 273 N CYS A 23 -10.162 -1.977 3.667 1.00 0.00 N ATOM 274 CA CYS A 23 -11.372 -2.191 2.880 1.00 0.00 C ATOM 275 C CYS A 23 -11.333 -1.377 1.591 1.00 0.00 C ATOM 276 O CYS A 23 -11.772 -1.840 0.539 1.00 0.00 O ATOM 277 CB CYS A 23 -12.609 -1.818 3.697 1.00 0.00 C ATOM 278 SG CYS A 23 -12.976 -2.963 5.047 1.00 0.00 S ATOM 0 H CYS A 23 -10.331 -1.704 4.635 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.424 -3.248 2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.470 -0.819 4.110 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -13.470 -1.771 3.031 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.038 -2.561 5.680 1.00 0.00 H new ATOM 284 N TYR A 24 -10.807 -0.160 1.682 1.00 0.00 N ATOM 285 CA TYR A 24 -10.715 0.721 0.525 1.00 0.00 C ATOM 286 C TYR A 24 -9.261 0.924 0.109 1.00 0.00 C ATOM 287 O TYR A 24 -8.401 1.213 0.941 1.00 0.00 O ATOM 288 CB TYR A 24 -11.362 2.072 0.833 1.00 0.00 C ATOM 289 CG TYR A 24 -11.265 2.472 2.288 1.00 0.00 C ATOM 290 CD1 TYR A 24 -11.943 1.761 3.271 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.495 3.560 2.680 1.00 0.00 C ATOM 292 CE1 TYR A 24 -11.857 2.124 4.601 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.403 3.929 4.008 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.086 3.208 4.965 1.00 0.00 C ATOM 295 OH TYR A 24 -10.997 3.571 6.289 1.00 0.00 O ATOM 0 H TYR A 24 -10.438 0.238 2.546 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.248 0.250 -0.301 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.889 2.840 0.221 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.412 2.037 0.544 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.547 0.911 2.990 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.959 4.127 1.933 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.391 1.561 5.352 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.800 4.777 4.295 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.414 4.354 6.375 1.00 0.00 H new ATOM 305 N ILE A 25 -8.996 0.772 -1.184 1.00 0.00 N ATOM 306 CA ILE A 25 -7.648 0.940 -1.712 1.00 0.00 C ATOM 307 C ILE A 25 -7.050 2.275 -1.279 1.00 0.00 C ATOM 308 O ILE A 25 -5.908 2.337 -0.826 1.00 0.00 O ATOM 309 CB ILE A 25 -7.631 0.858 -3.250 1.00 0.00 C ATOM 310 CG1 ILE A 25 -6.207 0.609 -3.753 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.197 2.134 -3.855 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.853 -0.858 -3.861 1.00 0.00 C ATOM 0 H ILE A 25 -9.697 0.533 -1.885 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.047 0.126 -1.306 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.258 0.023 -3.562 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.089 1.076 -4.731 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.502 1.096 -3.080 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.178 2.061 -4.942 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.225 2.272 -3.518 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.594 2.985 -3.538 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.830 -0.960 -4.223 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.939 -1.326 -2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -6.535 -1.346 -4.557 1.00 0.00 H new ATOM 324 N SER A 26 -7.832 3.340 -1.420 1.00 0.00 N ATOM 325 CA SER A 26 -7.380 4.675 -1.045 1.00 0.00 C ATOM 326 C SER A 26 -6.650 4.645 0.294 1.00 0.00 C ATOM 327 O SER A 26 -5.566 5.210 0.435 1.00 0.00 O ATOM 328 CB SER A 26 -8.568 5.636 -0.970 1.00 0.00 C ATOM 329 OG SER A 26 -8.242 6.792 -0.217 1.00 0.00 O ATOM 0 H SER A 26 -8.781 3.305 -1.791 1.00 0.00 H new ATOM 0 HA SER A 26 -6.686 5.025 -1.809 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.869 5.927 -1.977 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.420 5.131 -0.516 1.00 0.00 H new ATOM 0 HG SER A 26 -9.017 7.391 -0.185 1.00 0.00 H new ATOM 335 N ALA A 27 -7.254 3.982 1.275 1.00 0.00 N ATOM 336 CA ALA A 27 -6.661 3.876 2.603 1.00 0.00 C ATOM 337 C ALA A 27 -5.274 3.247 2.536 1.00 0.00 C ATOM 338 O ALA A 27 -4.319 3.761 3.121 1.00 0.00 O ATOM 339 CB ALA A 27 -7.566 3.068 3.521 1.00 0.00 C ATOM 0 H ALA A 27 -8.153 3.511 1.175 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.555 4.882 3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.111 2.997 4.509 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.535 3.560 3.602 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.701 2.067 3.110 1.00 0.00 H new ATOM 345 N LEU A 28 -5.168 2.133 1.821 1.00 0.00 N ATOM 346 CA LEU A 28 -3.897 1.433 1.678 1.00 0.00 C ATOM 347 C LEU A 28 -2.811 2.374 1.167 1.00 0.00 C ATOM 348 O LEU A 28 -1.705 2.412 1.706 1.00 0.00 O ATOM 349 CB LEU A 28 -4.049 0.246 0.725 1.00 0.00 C ATOM 350 CG LEU A 28 -2.765 -0.251 0.061 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.854 -0.908 1.087 1.00 0.00 C ATOM 352 CD2 LEU A 28 -3.088 -1.220 -1.067 1.00 0.00 C ATOM 0 H LEU A 28 -5.948 1.695 1.331 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.601 1.066 2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.493 -0.583 1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.755 0.523 -0.058 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.242 0.606 -0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.945 -1.256 0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.595 -0.184 1.860 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.368 -1.755 1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.162 -1.563 -1.528 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.633 -2.075 -0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.701 -0.717 -1.815 1.00 0.00 H new ATOM 364 N ARG A 29 -3.136 3.133 0.126 1.00 0.00 N ATOM 365 CA ARG A 29 -2.188 4.076 -0.458 1.00 0.00 C ATOM 366 C ARG A 29 -1.675 5.053 0.596 1.00 0.00 C ATOM 367 O ARG A 29 -0.485 5.368 0.637 1.00 0.00 O ATOM 368 CB ARG A 29 -2.843 4.845 -1.606 1.00 0.00 C ATOM 369 CG ARG A 29 -3.491 3.948 -2.649 1.00 0.00 C ATOM 370 CD ARG A 29 -2.448 3.228 -3.489 1.00 0.00 C ATOM 371 NE ARG A 29 -1.533 4.160 -4.143 1.00 0.00 N ATOM 372 CZ ARG A 29 -0.628 3.792 -5.043 1.00 0.00 C ATOM 373 NH1 ARG A 29 -0.517 2.518 -5.394 1.00 0.00 N ATOM 374 NH2 ARG A 29 0.168 4.699 -5.594 1.00 0.00 N ATOM 0 H ARG A 29 -4.048 3.114 -0.331 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.342 3.509 -0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.598 5.517 -1.198 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.091 5.467 -2.091 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.130 3.216 -2.155 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.132 4.546 -3.297 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.880 2.547 -2.856 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.947 2.620 -4.244 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.592 5.148 -3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.127 1.818 -4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.179 2.238 -6.085 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.085 5.680 -5.327 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.863 4.416 -6.285 1.00 0.00 H new ATOM 388 N ILE A 30 -2.580 5.529 1.444 1.00 0.00 N ATOM 389 CA ILE A 30 -2.218 6.470 2.498 1.00 0.00 C ATOM 390 C ILE A 30 -1.250 5.837 3.491 1.00 0.00 C ATOM 391 O ILE A 30 -0.311 6.484 3.957 1.00 0.00 O ATOM 392 CB ILE A 30 -3.462 6.969 3.257 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.434 7.653 2.294 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.054 7.922 4.371 1.00 0.00 C ATOM 395 CD1 ILE A 30 -5.819 7.848 2.871 1.00 0.00 C ATOM 0 H ILE A 30 -3.569 5.279 1.422 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.734 7.318 2.013 1.00 0.00 H new ATOM 0 HB ILE A 30 -3.966 6.112 3.703 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.028 8.624 2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.509 7.059 1.383 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.943 8.267 4.899 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.395 7.405 5.069 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.531 8.778 3.944 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.455 8.338 2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.245 6.879 3.130 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -5.757 8.468 3.766 1.00 0.00 H new ATOM 407 N HIS A 31 -1.483 4.568 3.810 1.00 0.00 N ATOM 408 CA HIS A 31 -0.629 3.846 4.746 1.00 0.00 C ATOM 409 C HIS A 31 0.721 3.522 4.112 1.00 0.00 C ATOM 410 O HIS A 31 1.753 3.549 4.782 1.00 0.00 O ATOM 411 CB HIS A 31 -1.313 2.557 5.203 1.00 0.00 C ATOM 412 CG HIS A 31 -0.355 1.495 5.647 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.240 1.490 6.891 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.110 0.398 5.005 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.030 0.436 6.994 1.00 0.00 C ATOM 416 NE2 HIS A 31 0.969 -0.243 5.863 1.00 0.00 N ATOM 0 H HIS A 31 -2.256 4.019 3.434 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.460 4.486 5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.993 2.787 6.023 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.920 2.168 4.386 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.093 2.190 7.618 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.147 0.085 4.004 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.625 0.174 7.857 1.00 0.00 H new ATOM 424 N GLN A 32 0.703 3.215 2.819 1.00 0.00 N ATOM 425 CA GLN A 32 1.926 2.884 2.097 1.00 0.00 C ATOM 426 C GLN A 32 2.975 3.977 2.273 1.00 0.00 C ATOM 427 O GLN A 32 4.175 3.721 2.175 1.00 0.00 O ATOM 428 CB GLN A 32 1.626 2.683 0.610 1.00 0.00 C ATOM 429 CG GLN A 32 1.046 1.316 0.286 1.00 0.00 C ATOM 430 CD GLN A 32 1.172 0.962 -1.182 1.00 0.00 C ATOM 431 OE1 GLN A 32 0.541 1.756 -2.039 1.00 0.00 O flip ATOM 432 NE2 GLN A 32 1.829 -0.015 -1.543 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.144 3.189 2.251 1.00 0.00 H new ATOM 0 HA GLN A 32 2.322 1.956 2.510 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.927 3.452 0.282 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.545 2.823 0.040 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.554 0.559 0.883 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.006 1.295 0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.298 -0.598 -0.850 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.904 -0.241 -2.535 1.00 0.00 H new ATOM 441 N ARG A 33 2.514 5.196 2.533 1.00 0.00 N ATOM 442 CA ARG A 33 3.412 6.329 2.721 1.00 0.00 C ATOM 443 C ARG A 33 4.481 6.008 3.761 1.00 0.00 C ATOM 444 O ARG A 33 5.605 6.505 3.686 1.00 0.00 O ATOM 445 CB ARG A 33 2.623 7.567 3.150 1.00 0.00 C ATOM 446 CG ARG A 33 1.535 7.966 2.167 1.00 0.00 C ATOM 447 CD ARG A 33 0.924 9.312 2.528 1.00 0.00 C ATOM 448 NE ARG A 33 1.628 10.421 1.889 1.00 0.00 N ATOM 449 CZ ARG A 33 1.437 10.782 0.625 1.00 0.00 C ATOM 450 NH1 ARG A 33 0.569 10.125 -0.131 1.00 0.00 N ATOM 451 NH2 ARG A 33 2.116 11.802 0.116 1.00 0.00 N ATOM 0 H ARG A 33 1.524 5.424 2.618 1.00 0.00 H new ATOM 0 HA ARG A 33 3.904 6.532 1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.170 7.380 4.124 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.313 8.402 3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.951 8.012 1.161 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.756 7.203 2.155 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.124 9.327 2.228 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.948 9.443 3.610 1.00 0.00 H new ATOM 0 HE ARG A 33 2.303 10.947 2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.046 9.340 0.258 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.424 10.404 -1.101 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.785 12.309 0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.969 12.079 -0.855 1.00 0.00 H new ATOM 465 N VAL A 34 4.123 5.174 4.733 1.00 0.00 N ATOM 466 CA VAL A 34 5.051 4.786 5.788 1.00 0.00 C ATOM 467 C VAL A 34 6.167 3.904 5.242 1.00 0.00 C ATOM 468 O VAL A 34 7.288 3.914 5.753 1.00 0.00 O ATOM 469 CB VAL A 34 4.328 4.037 6.923 1.00 0.00 C ATOM 470 CG1 VAL A 34 3.115 4.824 7.396 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.925 2.642 6.468 1.00 0.00 C ATOM 0 H VAL A 34 3.197 4.754 4.811 1.00 0.00 H new ATOM 0 HA VAL A 34 5.481 5.705 6.185 1.00 0.00 H new ATOM 0 HB VAL A 34 5.015 3.936 7.763 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.618 4.279 8.198 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.435 5.799 7.764 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.422 4.959 6.565 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.415 2.127 7.282 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.255 2.718 5.611 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.815 2.081 6.184 1.00 0.00 H new ATOM 481 N HIS A 35 5.854 3.141 4.199 1.00 0.00 N ATOM 482 CA HIS A 35 6.832 2.252 3.581 1.00 0.00 C ATOM 483 C HIS A 35 7.711 3.014 2.594 1.00 0.00 C ATOM 484 O HIS A 35 8.368 2.415 1.742 1.00 0.00 O ATOM 485 CB HIS A 35 6.125 1.099 2.868 1.00 0.00 C ATOM 486 CG HIS A 35 5.436 0.151 3.800 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.113 -0.765 4.578 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.123 -0.020 4.077 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.245 -1.459 5.292 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.030 -1.026 5.008 1.00 0.00 N ATOM 0 H HIS A 35 4.931 3.120 3.764 1.00 0.00 H new ATOM 0 HA HIS A 35 7.468 1.847 4.369 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.393 1.508 2.172 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.855 0.547 2.275 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.125 -0.887 4.599 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.301 0.532 3.646 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.488 -2.247 5.990 1.00 0.00 H new