USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 183 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 24 HIS : no HD1:sc= -0.0156 X(o=-0.03,f=-0.036) USER MOD Set 1.2: A 26 GLN : amide:sc= -0.0148 X(o=-0.03,f=0) USER MOD Set 2.1: A 15 CYS SG : rot 110:sc= -1.47 USER MOD Set 2.2: A 18 CYS SG : rot -63:sc= 0.187 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.94 K(o=-12,f=-14!) USER MOD Set 2.4: A 32 GLN : amide:sc= 0 K(o=-12,f=-13) USER MOD Set 2.5: A 35 HIS :FLIP no HE2:sc= -5.87 F(o=-14!,f=-12) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0153 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0636 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -11.586 -3.728 -0.119 1.00 0.00 N ATOM 125 CA PRO A 12 -11.215 -3.947 -1.520 1.00 0.00 C ATOM 126 C PRO A 12 -10.074 -3.039 -1.966 1.00 0.00 C ATOM 127 O PRO A 12 -9.551 -3.180 -3.072 1.00 0.00 O ATOM 128 CB PRO A 12 -12.498 -3.609 -2.284 1.00 0.00 C ATOM 129 CG PRO A 12 -13.233 -2.669 -1.392 1.00 0.00 C ATOM 130 CD PRO A 12 -12.907 -3.091 0.014 1.00 0.00 C ATOM 0 HA PRO A 12 -10.855 -4.961 -1.693 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.276 -3.149 -3.247 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.086 -4.504 -2.486 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.925 -1.639 -1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.307 -2.717 -1.575 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.876 -2.238 0.692 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.650 -3.785 0.408 1.00 0.00 H new ATOM 138 N TYR A 13 -9.693 -2.107 -1.099 1.00 0.00 N ATOM 139 CA TYR A 13 -8.615 -1.174 -1.405 1.00 0.00 C ATOM 140 C TYR A 13 -7.384 -1.465 -0.553 1.00 0.00 C ATOM 141 O TYR A 13 -7.475 -1.584 0.668 1.00 0.00 O ATOM 142 CB TYR A 13 -9.078 0.266 -1.176 1.00 0.00 C ATOM 143 CG TYR A 13 -10.475 0.541 -1.687 1.00 0.00 C ATOM 144 CD1 TYR A 13 -10.813 0.292 -3.011 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.455 1.050 -0.844 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.088 0.543 -3.481 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.733 1.302 -1.306 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.044 1.048 -2.625 1.00 0.00 C ATOM 149 OH TYR A 13 -14.315 1.298 -3.090 1.00 0.00 O ATOM 0 H TYR A 13 -10.115 -1.978 -0.179 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.347 -1.300 -2.454 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.041 0.486 -0.109 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.381 0.945 -1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.067 -0.104 -3.684 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.214 1.252 0.189 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.335 0.345 -4.514 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.484 1.696 -0.637 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.867 1.650 -2.361 1.00 0.00 H new ATOM 159 N GLU A 14 -6.233 -1.580 -1.208 1.00 0.00 N ATOM 160 CA GLU A 14 -4.982 -1.858 -0.510 1.00 0.00 C ATOM 161 C GLU A 14 -3.796 -1.258 -1.260 1.00 0.00 C ATOM 162 O GLU A 14 -3.484 -1.667 -2.379 1.00 0.00 O ATOM 163 CB GLU A 14 -4.788 -3.367 -0.348 1.00 0.00 C ATOM 164 CG GLU A 14 -3.533 -3.739 0.424 1.00 0.00 C ATOM 165 CD GLU A 14 -3.173 -5.205 0.280 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.032 -6.059 0.585 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.033 -5.498 -0.137 1.00 0.00 O ATOM 0 H GLU A 14 -6.140 -1.485 -2.219 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.035 -1.398 0.477 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.656 -3.784 0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.748 -3.828 -1.335 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.701 -3.128 0.074 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.677 -3.506 1.479 1.00 0.00 H new ATOM 174 N CYS A 15 -3.139 -0.287 -0.636 1.00 0.00 N ATOM 175 CA CYS A 15 -1.988 0.370 -1.243 1.00 0.00 C ATOM 176 C CYS A 15 -0.928 -0.651 -1.646 1.00 0.00 C ATOM 177 O CYS A 15 -0.835 -1.729 -1.059 1.00 0.00 O ATOM 178 CB CYS A 15 -1.386 1.390 -0.274 1.00 0.00 C ATOM 179 SG CYS A 15 -0.591 2.812 -1.089 1.00 0.00 S ATOM 0 H CYS A 15 -3.384 0.063 0.290 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.329 0.887 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.173 1.756 0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.651 0.888 0.355 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.304 3.881 -0.890 1.00 0.00 H new ATOM 184 N SER A 16 -0.131 -0.303 -2.651 1.00 0.00 N ATOM 185 CA SER A 16 0.920 -1.190 -3.136 1.00 0.00 C ATOM 186 C SER A 16 2.298 -0.576 -2.907 1.00 0.00 C ATOM 187 O SER A 16 3.213 -1.239 -2.419 1.00 0.00 O ATOM 188 CB SER A 16 0.722 -1.486 -4.624 1.00 0.00 C ATOM 189 OG SER A 16 0.713 -0.290 -5.384 1.00 0.00 O ATOM 0 H SER A 16 -0.193 0.587 -3.145 1.00 0.00 H new ATOM 0 HA SER A 16 0.860 -2.123 -2.576 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.520 -2.139 -4.977 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.216 -2.021 -4.770 1.00 0.00 H new ATOM 0 HG SER A 16 0.587 -0.506 -6.332 1.00 0.00 H new ATOM 195 N VAL A 17 2.438 0.697 -3.263 1.00 0.00 N ATOM 196 CA VAL A 17 3.703 1.403 -3.097 1.00 0.00 C ATOM 197 C VAL A 17 4.315 1.118 -1.730 1.00 0.00 C ATOM 198 O VAL A 17 5.525 0.925 -1.608 1.00 0.00 O ATOM 199 CB VAL A 17 3.522 2.924 -3.259 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.347 3.288 -4.726 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.339 3.410 -2.436 1.00 0.00 C ATOM 0 H VAL A 17 1.691 1.261 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 17 4.374 1.039 -3.876 1.00 0.00 H new ATOM 0 HB VAL A 17 4.420 3.420 -2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.220 4.366 -4.821 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.228 2.975 -5.286 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.467 2.783 -5.124 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.226 4.487 -2.562 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.432 2.908 -2.771 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.511 3.184 -1.384 1.00 0.00 H new ATOM 211 N CYS A 18 3.472 1.092 -0.704 1.00 0.00 N ATOM 212 CA CYS A 18 3.929 0.830 0.656 1.00 0.00 C ATOM 213 C CYS A 18 3.317 -0.459 1.197 1.00 0.00 C ATOM 214 O CYS A 18 3.962 -1.203 1.934 1.00 0.00 O ATOM 215 CB CYS A 18 3.569 2.002 1.571 1.00 0.00 C ATOM 216 SG CYS A 18 1.791 2.136 1.944 1.00 0.00 S ATOM 0 H CYS A 18 2.468 1.249 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 18 5.013 0.715 0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.119 1.901 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.902 2.929 1.104 1.00 0.00 H new ATOM 0 HG CYS A 18 1.133 2.361 0.846 1.00 0.00 H new ATOM 221 N GLY A 19 2.066 -0.716 0.824 1.00 0.00 N ATOM 222 CA GLY A 19 1.388 -1.915 1.280 1.00 0.00 C ATOM 223 C GLY A 19 0.497 -1.656 2.479 1.00 0.00 C ATOM 224 O GLY A 19 0.822 -2.046 3.600 1.00 0.00 O ATOM 0 H GLY A 19 1.511 -0.115 0.215 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.788 -2.321 0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.129 -2.672 1.538 1.00 0.00 H new ATOM 228 N LYS A 20 -0.631 -0.993 2.244 1.00 0.00 N ATOM 229 CA LYS A 20 -1.573 -0.681 3.313 1.00 0.00 C ATOM 230 C LYS A 20 -2.998 -1.037 2.902 1.00 0.00 C ATOM 231 O LYS A 20 -3.255 -1.378 1.748 1.00 0.00 O ATOM 232 CB LYS A 20 -1.490 0.803 3.676 1.00 0.00 C ATOM 233 CG LYS A 20 -1.889 1.101 5.111 1.00 0.00 C ATOM 234 CD LYS A 20 -1.318 2.427 5.584 1.00 0.00 C ATOM 235 CE LYS A 20 -1.890 2.831 6.934 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.120 2.237 8.062 1.00 0.00 N ATOM 0 H LYS A 20 -0.915 -0.661 1.322 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.306 -1.277 4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.471 1.152 3.511 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.134 1.370 3.003 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.976 1.123 5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.538 0.300 5.761 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.233 2.352 5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.537 3.201 4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.882 3.917 7.021 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.931 2.513 6.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.541 2.536 8.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.148 1.200 7.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.133 2.560 8.017 1.00 0.00 H new ATOM 250 N ALA A 21 -3.921 -0.953 3.855 1.00 0.00 N ATOM 251 CA ALA A 21 -5.321 -1.262 3.591 1.00 0.00 C ATOM 252 C ALA A 21 -6.235 -0.161 4.116 1.00 0.00 C ATOM 253 O ALA A 21 -5.957 0.452 5.147 1.00 0.00 O ATOM 254 CB ALA A 21 -5.692 -2.600 4.214 1.00 0.00 C ATOM 0 H ALA A 21 -3.724 -0.674 4.816 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.456 -1.326 2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.740 -2.819 4.009 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.068 -3.385 3.788 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.534 -2.556 5.292 1.00 0.00 H new ATOM 260 N PHE A 22 -7.327 0.087 3.400 1.00 0.00 N ATOM 261 CA PHE A 22 -8.282 1.117 3.793 1.00 0.00 C ATOM 262 C PHE A 22 -9.711 0.678 3.490 1.00 0.00 C ATOM 263 O PHE A 22 -9.933 -0.335 2.826 1.00 0.00 O ATOM 264 CB PHE A 22 -7.975 2.430 3.069 1.00 0.00 C ATOM 265 CG PHE A 22 -6.549 2.877 3.218 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.558 2.360 2.400 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.200 3.815 4.177 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.244 2.770 2.534 1.00 0.00 C ATOM 269 CE2 PHE A 22 -4.888 4.229 4.316 1.00 0.00 C ATOM 270 CZ PHE A 22 -3.909 3.705 3.494 1.00 0.00 C ATOM 0 H PHE A 22 -7.573 -0.411 2.545 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.189 1.272 4.868 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.202 2.313 2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.634 3.209 3.452 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.814 1.628 1.649 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.961 4.227 4.823 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.481 2.360 1.889 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.629 4.961 5.066 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.883 4.026 3.602 1.00 0.00 H new ATOM 280 N SER A 23 -10.677 1.447 3.981 1.00 0.00 N ATOM 281 CA SER A 23 -12.086 1.136 3.767 1.00 0.00 C ATOM 282 C SER A 23 -12.613 1.838 2.520 1.00 0.00 C ATOM 283 O SER A 23 -13.236 1.215 1.659 1.00 0.00 O ATOM 284 CB SER A 23 -12.912 1.549 4.987 1.00 0.00 C ATOM 285 OG SER A 23 -12.317 2.646 5.659 1.00 0.00 O ATOM 0 H SER A 23 -10.510 2.290 4.530 1.00 0.00 H new ATOM 0 HA SER A 23 -12.178 0.059 3.623 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.921 1.815 4.673 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.003 0.705 5.671 1.00 0.00 H new ATOM 0 HG SER A 23 -12.865 2.891 6.434 1.00 0.00 H new ATOM 291 N HIS A 24 -12.360 3.140 2.429 1.00 0.00 N ATOM 292 CA HIS A 24 -12.809 3.928 1.287 1.00 0.00 C ATOM 293 C HIS A 24 -11.628 4.341 0.414 1.00 0.00 C ATOM 294 O HIS A 24 -10.497 4.440 0.890 1.00 0.00 O ATOM 295 CB HIS A 24 -13.564 5.170 1.762 1.00 0.00 C ATOM 296 CG HIS A 24 -14.714 5.546 0.880 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.657 6.579 -0.032 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.957 5.019 0.772 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.815 6.672 -0.661 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.621 5.737 -0.192 1.00 0.00 N ATOM 0 H HIS A 24 -11.847 3.671 3.132 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.480 3.309 0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.934 4.996 2.772 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.870 6.008 1.817 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.352 4.189 1.338 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -16.061 7.391 -1.429 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.581 5.575 -0.496 1.00 0.00 H new ATOM 308 N ARG A 25 -11.898 4.578 -0.866 1.00 0.00 N ATOM 309 CA ARG A 25 -10.857 4.977 -1.805 1.00 0.00 C ATOM 310 C ARG A 25 -10.243 6.313 -1.400 1.00 0.00 C ATOM 311 O ARG A 25 -9.021 6.456 -1.355 1.00 0.00 O ATOM 312 CB ARG A 25 -11.429 5.074 -3.221 1.00 0.00 C ATOM 313 CG ARG A 25 -11.347 3.772 -4.002 1.00 0.00 C ATOM 314 CD ARG A 25 -11.943 3.919 -5.393 1.00 0.00 C ATOM 315 NE ARG A 25 -11.806 2.696 -6.179 1.00 0.00 N ATOM 316 CZ ARG A 25 -11.979 2.644 -7.495 1.00 0.00 C ATOM 317 NH1 ARG A 25 -12.293 3.742 -8.169 1.00 0.00 N ATOM 318 NH2 ARG A 25 -11.837 1.493 -8.140 1.00 0.00 N ATOM 0 H ARG A 25 -12.829 4.501 -1.276 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.075 4.218 -1.787 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.471 5.387 -3.162 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.893 5.850 -3.768 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.306 3.459 -4.082 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.875 2.987 -3.460 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.998 4.180 -5.310 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.451 4.741 -5.913 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.564 1.834 -5.690 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.402 4.629 -7.677 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.425 3.700 -9.179 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.595 0.646 -7.625 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.970 1.455 -9.151 1.00 0.00 H new ATOM 332 N GLN A 26 -11.098 7.288 -1.108 1.00 0.00 N ATOM 333 CA GLN A 26 -10.638 8.612 -0.708 1.00 0.00 C ATOM 334 C GLN A 26 -9.473 8.512 0.271 1.00 0.00 C ATOM 335 O GLN A 26 -8.473 9.216 0.135 1.00 0.00 O ATOM 336 CB GLN A 26 -11.784 9.404 -0.076 1.00 0.00 C ATOM 337 CG GLN A 26 -12.627 10.166 -1.085 1.00 0.00 C ATOM 338 CD GLN A 26 -14.065 10.334 -0.636 1.00 0.00 C ATOM 339 OE1 GLN A 26 -14.345 11.026 0.343 1.00 0.00 O ATOM 340 NE2 GLN A 26 -14.987 9.701 -1.352 1.00 0.00 N ATOM 0 H GLN A 26 -12.112 7.186 -1.141 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.294 9.134 -1.601 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.426 8.719 0.477 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -11.372 10.109 0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.186 11.148 -1.253 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.608 9.640 -2.040 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -14.710 9.138 -2.156 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -15.972 9.778 -1.098 1.00 0.00 H new ATOM 349 N SER A 27 -9.610 7.632 1.258 1.00 0.00 N ATOM 350 CA SER A 27 -8.570 7.442 2.262 1.00 0.00 C ATOM 351 C SER A 27 -7.269 6.977 1.616 1.00 0.00 C ATOM 352 O SER A 27 -6.201 7.537 1.869 1.00 0.00 O ATOM 353 CB SER A 27 -9.024 6.425 3.311 1.00 0.00 C ATOM 354 OG SER A 27 -9.770 7.052 4.340 1.00 0.00 O ATOM 0 H SER A 27 -10.431 7.040 1.384 1.00 0.00 H new ATOM 0 HA SER A 27 -8.391 8.400 2.749 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.631 5.654 2.836 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.154 5.927 3.740 1.00 0.00 H new ATOM 0 HG SER A 27 -10.050 6.381 4.997 1.00 0.00 H new ATOM 360 N LEU A 28 -7.365 5.950 0.779 1.00 0.00 N ATOM 361 CA LEU A 28 -6.196 5.408 0.095 1.00 0.00 C ATOM 362 C LEU A 28 -5.529 6.473 -0.769 1.00 0.00 C ATOM 363 O LEU A 28 -4.312 6.650 -0.724 1.00 0.00 O ATOM 364 CB LEU A 28 -6.596 4.210 -0.768 1.00 0.00 C ATOM 365 CG LEU A 28 -5.544 3.719 -1.764 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.289 3.268 -1.034 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.103 2.590 -2.617 1.00 0.00 C ATOM 0 H LEU A 28 -8.240 5.476 0.558 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.482 5.081 0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.856 3.383 -0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.498 4.472 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.279 4.547 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.551 2.922 -1.758 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.877 4.103 -0.468 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.537 2.455 -0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.341 2.253 -3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.397 1.760 -1.975 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.973 2.947 -3.169 1.00 0.00 H new ATOM 379 N SER A 29 -6.335 7.180 -1.555 1.00 0.00 N ATOM 380 CA SER A 29 -5.822 8.227 -2.431 1.00 0.00 C ATOM 381 C SER A 29 -5.043 9.269 -1.635 1.00 0.00 C ATOM 382 O SER A 29 -3.869 9.525 -1.906 1.00 0.00 O ATOM 383 CB SER A 29 -6.971 8.899 -3.184 1.00 0.00 C ATOM 384 OG SER A 29 -6.486 9.695 -4.251 1.00 0.00 O ATOM 0 H SER A 29 -7.345 7.047 -1.603 1.00 0.00 H new ATOM 0 HA SER A 29 -5.146 7.765 -3.150 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.649 8.139 -3.572 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.547 9.519 -2.497 1.00 0.00 H new ATOM 0 HG SER A 29 -7.240 10.112 -4.717 1.00 0.00 H new ATOM 390 N VAL A 30 -5.704 9.867 -0.649 1.00 0.00 N ATOM 391 CA VAL A 30 -5.075 10.881 0.188 1.00 0.00 C ATOM 392 C VAL A 30 -3.852 10.320 0.905 1.00 0.00 C ATOM 393 O VAL A 30 -2.863 11.024 1.113 1.00 0.00 O ATOM 394 CB VAL A 30 -6.060 11.435 1.235 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.378 12.474 2.113 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.286 12.024 0.553 1.00 0.00 C ATOM 0 H VAL A 30 -6.675 9.666 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.766 11.690 -0.474 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.386 10.613 1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.089 12.854 2.846 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.534 12.017 2.629 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.022 13.297 1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.971 12.411 1.307 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.980 12.834 -0.109 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.786 11.250 -0.029 1.00 0.00 H new ATOM 406 N HIS A 31 -3.925 9.047 1.280 1.00 0.00 N ATOM 407 CA HIS A 31 -2.823 8.389 1.973 1.00 0.00 C ATOM 408 C HIS A 31 -1.589 8.310 1.079 1.00 0.00 C ATOM 409 O HIS A 31 -0.493 8.699 1.482 1.00 0.00 O ATOM 410 CB HIS A 31 -3.236 6.986 2.418 1.00 0.00 C ATOM 411 CG HIS A 31 -2.090 6.027 2.516 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.212 6.010 3.579 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.682 5.046 1.677 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.312 5.062 3.388 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.575 4.462 2.241 1.00 0.00 N ATOM 0 H HIS A 31 -4.736 8.450 1.116 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.575 8.982 2.853 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.728 7.052 3.388 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.970 6.592 1.715 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.142 4.774 0.739 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.501 4.819 4.056 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.042 3.690 1.840 1.00 0.00 H new ATOM 423 N GLN A 32 -1.776 7.802 -0.135 1.00 0.00 N ATOM 424 CA GLN A 32 -0.677 7.670 -1.085 1.00 0.00 C ATOM 425 C GLN A 32 0.180 8.931 -1.104 1.00 0.00 C ATOM 426 O GLN A 32 1.352 8.890 -1.477 1.00 0.00 O ATOM 427 CB GLN A 32 -1.219 7.385 -2.487 1.00 0.00 C ATOM 428 CG GLN A 32 -1.704 5.957 -2.673 1.00 0.00 C ATOM 429 CD GLN A 32 -2.316 5.722 -4.040 1.00 0.00 C ATOM 430 OE1 GLN A 32 -2.799 6.653 -4.685 1.00 0.00 O ATOM 431 NE2 GLN A 32 -2.298 4.473 -4.490 1.00 0.00 N ATOM 0 H GLN A 32 -2.677 7.475 -0.484 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.053 6.834 -0.768 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.041 8.069 -2.696 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.438 7.593 -3.219 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.868 5.272 -2.531 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.441 5.725 -1.904 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.887 3.732 -3.922 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.695 4.254 -5.404 1.00 0.00 H new ATOM 440 N ARG A 33 -0.413 10.050 -0.701 1.00 0.00 N ATOM 441 CA ARG A 33 0.296 11.323 -0.673 1.00 0.00 C ATOM 442 C ARG A 33 1.570 11.219 0.160 1.00 0.00 C ATOM 443 O ARG A 33 2.623 11.724 -0.231 1.00 0.00 O ATOM 444 CB ARG A 33 -0.607 12.422 -0.109 1.00 0.00 C ATOM 445 CG ARG A 33 -1.812 12.729 -0.982 1.00 0.00 C ATOM 446 CD ARG A 33 -2.549 13.968 -0.499 1.00 0.00 C ATOM 447 NE ARG A 33 -3.903 14.045 -1.040 1.00 0.00 N ATOM 448 CZ ARG A 33 -4.184 14.496 -2.258 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.209 14.908 -3.056 1.00 0.00 N ATOM 450 NH2 ARG A 33 -5.441 14.536 -2.679 1.00 0.00 N ATOM 0 H ARG A 33 -1.383 10.101 -0.389 1.00 0.00 H new ATOM 0 HA ARG A 33 0.572 11.578 -1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.953 12.124 0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.021 13.332 0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.488 12.876 -2.012 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.491 11.876 -0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.594 13.962 0.590 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.991 14.858 -0.790 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.676 13.736 -0.451 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.241 14.879 -2.735 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.427 15.254 -3.991 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.194 14.220 -2.068 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.655 14.883 -3.614 1.00 0.00 H new ATOM 464 N ILE A 34 1.466 10.561 1.310 1.00 0.00 N ATOM 465 CA ILE A 34 2.610 10.389 2.197 1.00 0.00 C ATOM 466 C ILE A 34 3.847 9.950 1.421 1.00 0.00 C ATOM 467 O ILE A 34 4.977 10.157 1.865 1.00 0.00 O ATOM 468 CB ILE A 34 2.316 9.356 3.301 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.298 7.943 2.716 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.992 9.670 3.981 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.094 6.861 3.753 1.00 0.00 C ATOM 0 H ILE A 34 0.602 10.139 1.649 1.00 0.00 H new ATOM 0 HA ILE A 34 2.800 11.358 2.659 1.00 0.00 H new ATOM 0 HB ILE A 34 3.108 9.410 4.048 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.504 7.877 1.973 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.238 7.763 2.195 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.798 8.931 4.759 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.039 10.663 4.428 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.189 9.641 3.245 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.092 5.886 3.266 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.902 6.900 4.484 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.141 7.016 4.258 1.00 0.00 H new ATOM 483 N HIS A 35 3.625 9.343 0.259 1.00 0.00 N ATOM 484 CA HIS A 35 4.723 8.876 -0.580 1.00 0.00 C ATOM 485 C HIS A 35 5.238 9.999 -1.476 1.00 0.00 C ATOM 486 O HIS A 35 5.723 9.753 -2.580 1.00 0.00 O ATOM 487 CB HIS A 35 4.270 7.693 -1.436 1.00 0.00 C ATOM 488 CG HIS A 35 3.450 6.689 -0.685 1.00 0.00 C ATOM 489 ND1 HIS A 35 2.227 6.171 -0.947 1.00 0.00 N flip ATOM 490 CD2 HIS A 35 3.871 6.102 0.489 1.00 0.00 C flip ATOM 491 CE1 HIS A 35 1.935 5.288 0.064 1.00 0.00 C flip ATOM 492 NE2 HIS A 35 2.943 5.264 0.917 1.00 0.00 N flip ATOM 0 H HIS A 35 2.696 9.163 -0.122 1.00 0.00 H new ATOM 0 HA HIS A 35 5.535 8.554 0.072 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.689 8.067 -2.279 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.148 7.197 -1.849 1.00 0.00 H new ATOM 0 HD1 HIS A 35 1.633 6.395 -1.746 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.812 6.296 0.982 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.028 4.708 0.148 1.00 0.00 H new