USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 193 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 23 HIS :FLIP no HD1:sc= -1.56 F(o=-3.3!,f=-1.6) USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= -0.0378 X(o=-1.6,f=-1.6) USER MOD Set 2.1: A 15 CYS SG : rot 159:sc= -0.263 USER MOD Set 2.2: A 18 CYS SG : rot -41:sc= -0.218 USER MOD Set 2.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HE2:sc=-0.00625 K(o=-6.3,f=-7.7) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -5.77! C(o=-6.3!,f=-8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= -1.06 (180deg=-1.1) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.539 F(o=-1.1,f=-0.54) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-3e-05) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.730 -0.942 -1.556 1.00 0.00 N ATOM 136 CA TYR A 13 -7.403 -0.397 -1.819 1.00 0.00 C ATOM 137 C TYR A 13 -6.393 -0.904 -0.794 1.00 0.00 C ATOM 138 O TYR A 13 -6.689 -0.989 0.398 1.00 0.00 O ATOM 139 CB TYR A 13 -7.443 1.132 -1.800 1.00 0.00 C ATOM 140 CG TYR A 13 -8.665 1.714 -2.475 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.662 1.998 -3.835 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.821 1.981 -1.752 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.775 2.530 -4.456 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.939 2.512 -2.365 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.911 2.785 -3.717 1.00 0.00 C ATOM 146 OH TYR A 13 -12.023 3.316 -4.331 1.00 0.00 O ATOM 0 HA TYR A 13 -7.090 -0.733 -2.808 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.411 1.475 -0.766 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.549 1.517 -2.291 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.774 1.799 -4.417 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.846 1.770 -0.693 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.756 2.745 -5.514 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.830 2.712 -1.789 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.737 3.434 -3.670 1.00 0.00 H new ATOM 156 N LYS A 14 -5.197 -1.239 -1.267 1.00 0.00 N ATOM 157 CA LYS A 14 -4.140 -1.735 -0.394 1.00 0.00 C ATOM 158 C LYS A 14 -2.767 -1.322 -0.913 1.00 0.00 C ATOM 159 O LYS A 14 -2.440 -1.545 -2.079 1.00 0.00 O ATOM 160 CB LYS A 14 -4.218 -3.259 -0.281 1.00 0.00 C ATOM 161 CG LYS A 14 -3.415 -3.825 0.878 1.00 0.00 C ATOM 162 CD LYS A 14 -2.946 -5.241 0.592 1.00 0.00 C ATOM 163 CE LYS A 14 -2.001 -5.744 1.673 1.00 0.00 C ATOM 164 NZ LYS A 14 -0.725 -4.978 1.695 1.00 0.00 N ATOM 0 H LYS A 14 -4.936 -1.176 -2.251 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.282 -1.296 0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.261 -3.554 -0.167 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.861 -3.703 -1.210 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.552 -3.187 1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.024 -3.818 1.782 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.808 -5.904 0.524 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.443 -5.271 -0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.488 -5.667 2.645 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.788 -6.800 1.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.089 -5.384 2.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.273 -5.030 0.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.921 -3.984 1.930 1.00 0.00 H new ATOM 178 N CYS A 15 -1.965 -0.722 -0.040 1.00 0.00 N ATOM 179 CA CYS A 15 -0.626 -0.279 -0.410 1.00 0.00 C ATOM 180 C CYS A 15 0.300 -1.471 -0.627 1.00 0.00 C ATOM 181 O CYS A 15 0.079 -2.551 -0.078 1.00 0.00 O ATOM 182 CB CYS A 15 -0.052 0.636 0.674 1.00 0.00 C ATOM 183 SG CYS A 15 1.638 1.225 0.331 1.00 0.00 S ATOM 0 H CYS A 15 -2.219 -0.531 0.929 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.699 0.277 -1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.709 1.498 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.053 0.101 1.624 1.00 0.00 H new ATOM 0 HG CYS A 15 1.874 2.296 1.029 1.00 0.00 H new ATOM 188 N SER A 16 1.339 -1.268 -1.432 1.00 0.00 N ATOM 189 CA SER A 16 2.298 -2.327 -1.725 1.00 0.00 C ATOM 190 C SER A 16 3.672 -1.989 -1.155 1.00 0.00 C ATOM 191 O SER A 16 4.416 -2.875 -0.736 1.00 0.00 O ATOM 192 CB SER A 16 2.400 -2.547 -3.235 1.00 0.00 C ATOM 193 OG SER A 16 1.255 -3.219 -3.732 1.00 0.00 O ATOM 0 H SER A 16 1.538 -0.380 -1.893 1.00 0.00 H new ATOM 0 HA SER A 16 1.944 -3.244 -1.254 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.509 -1.587 -3.739 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.294 -3.129 -3.461 1.00 0.00 H new ATOM 0 HG SER A 16 1.344 -3.346 -4.700 1.00 0.00 H new ATOM 199 N GLU A 17 4.000 -0.700 -1.142 1.00 0.00 N ATOM 200 CA GLU A 17 5.284 -0.245 -0.624 1.00 0.00 C ATOM 201 C GLU A 17 5.548 -0.824 0.763 1.00 0.00 C ATOM 202 O GLU A 17 6.585 -1.442 1.004 1.00 0.00 O ATOM 203 CB GLU A 17 5.323 1.283 -0.566 1.00 0.00 C ATOM 204 CG GLU A 17 5.406 1.942 -1.933 1.00 0.00 C ATOM 205 CD GLU A 17 6.617 1.491 -2.726 1.00 0.00 C ATOM 206 OE1 GLU A 17 7.689 2.114 -2.576 1.00 0.00 O ATOM 207 OE2 GLU A 17 6.493 0.516 -3.496 1.00 0.00 O ATOM 0 H GLU A 17 3.394 0.046 -1.484 1.00 0.00 H new ATOM 0 HA GLU A 17 6.064 -0.596 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.431 1.642 -0.053 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.181 1.594 0.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.502 1.714 -2.497 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.440 3.024 -1.809 1.00 0.00 H new ATOM 214 N CYS A 18 4.601 -0.619 1.673 1.00 0.00 N ATOM 215 CA CYS A 18 4.729 -1.118 3.037 1.00 0.00 C ATOM 216 C CYS A 18 3.795 -2.302 3.272 1.00 0.00 C ATOM 217 O CYS A 18 4.185 -3.303 3.872 1.00 0.00 O ATOM 218 CB CYS A 18 4.423 -0.005 4.041 1.00 0.00 C ATOM 219 SG CYS A 18 2.764 0.724 3.859 1.00 0.00 S ATOM 0 H CYS A 18 3.736 -0.110 1.490 1.00 0.00 H new ATOM 0 HA CYS A 18 5.756 -1.454 3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.525 -0.403 5.051 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.168 0.783 3.932 1.00 0.00 H new ATOM 0 HG CYS A 18 2.491 0.871 2.597 1.00 0.00 H new ATOM 224 N GLY A 19 2.560 -2.178 2.796 1.00 0.00 N ATOM 225 CA GLY A 19 1.590 -3.244 2.964 1.00 0.00 C ATOM 226 C GLY A 19 0.436 -2.842 3.861 1.00 0.00 C ATOM 227 O GLY A 19 -0.054 -3.646 4.653 1.00 0.00 O ATOM 0 H GLY A 19 2.214 -1.358 2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.203 -3.536 1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.086 -4.119 3.385 1.00 0.00 H new ATOM 231 N LYS A 20 0.002 -1.592 3.738 1.00 0.00 N ATOM 232 CA LYS A 20 -1.102 -1.083 4.544 1.00 0.00 C ATOM 233 C LYS A 20 -2.424 -1.201 3.792 1.00 0.00 C ATOM 234 O LYS A 20 -2.466 -1.689 2.664 1.00 0.00 O ATOM 235 CB LYS A 20 -0.849 0.377 4.927 1.00 0.00 C ATOM 236 CG LYS A 20 -0.036 0.540 6.199 1.00 0.00 C ATOM 237 CD LYS A 20 -0.179 1.939 6.777 1.00 0.00 C ATOM 238 CE LYS A 20 0.753 2.151 7.960 1.00 0.00 C ATOM 239 NZ LYS A 20 2.145 2.451 7.524 1.00 0.00 N ATOM 0 H LYS A 20 0.398 -0.913 3.088 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.165 -1.685 5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.330 0.874 4.108 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.807 0.883 5.051 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.361 -0.194 6.936 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.014 0.338 5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.038 2.677 6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.210 2.100 7.091 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.380 2.971 8.573 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.753 1.259 8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.748 2.589 8.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.511 1.658 6.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.149 3.317 6.947 1.00 0.00 H new ATOM 253 N ALA A 21 -3.502 -0.750 4.426 1.00 0.00 N ATOM 254 CA ALA A 21 -4.824 -0.802 3.816 1.00 0.00 C ATOM 255 C ALA A 21 -5.689 0.367 4.278 1.00 0.00 C ATOM 256 O ALA A 21 -5.611 0.791 5.431 1.00 0.00 O ATOM 257 CB ALA A 21 -5.503 -2.124 4.140 1.00 0.00 C ATOM 0 H ALA A 21 -3.485 -0.345 5.362 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.702 -0.724 2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.490 -2.149 3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.901 -2.947 3.754 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.606 -2.225 5.220 1.00 0.00 H new ATOM 263 N PHE A 22 -6.511 0.883 3.371 1.00 0.00 N ATOM 264 CA PHE A 22 -7.389 2.004 3.686 1.00 0.00 C ATOM 265 C PHE A 22 -8.777 1.792 3.087 1.00 0.00 C ATOM 266 O PHE A 22 -8.919 1.568 1.885 1.00 0.00 O ATOM 267 CB PHE A 22 -6.790 3.311 3.163 1.00 0.00 C ATOM 268 CG PHE A 22 -5.426 3.609 3.716 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.282 4.191 4.965 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.287 3.306 2.988 1.00 0.00 C ATOM 271 CE1 PHE A 22 -4.028 4.466 5.476 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.030 3.578 3.494 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.900 4.159 4.740 1.00 0.00 C ATOM 0 H PHE A 22 -6.588 0.543 2.412 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.485 2.065 4.770 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.730 3.264 2.076 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.461 4.133 3.410 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.160 4.432 5.546 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.382 2.852 2.013 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.930 4.921 6.451 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.150 3.336 2.916 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.919 4.373 5.138 1.00 0.00 H new ATOM 283 N HIS A 23 -9.798 1.865 3.936 1.00 0.00 N ATOM 284 CA HIS A 23 -11.175 1.682 3.492 1.00 0.00 C ATOM 285 C HIS A 23 -11.522 2.664 2.377 1.00 0.00 C ATOM 286 O HIS A 23 -12.437 2.425 1.589 1.00 0.00 O ATOM 287 CB HIS A 23 -12.140 1.863 4.664 1.00 0.00 C ATOM 288 CG HIS A 23 -11.646 2.822 5.703 1.00 0.00 C ATOM 289 ND1 HIS A 23 -11.012 4.012 5.580 1.00 0.00 N flip ATOM 290 CD2 HIS A 23 -11.783 2.601 7.057 1.00 0.00 C flip ATOM 291 CE1 HIS A 23 -10.781 4.483 6.849 1.00 0.00 C flip ATOM 292 NE2 HIS A 23 -11.256 3.614 7.722 1.00 0.00 N flip ATOM 0 H HIS A 23 -9.697 2.049 4.934 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.273 0.668 3.103 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.099 2.214 4.284 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.318 0.894 5.131 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.248 1.735 7.504 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.290 5.414 7.093 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.222 3.708 8.737 1.00 0.00 H new ATOM 300 N ARG A 24 -10.785 3.768 2.317 1.00 0.00 N ATOM 301 CA ARG A 24 -11.016 4.787 1.300 1.00 0.00 C ATOM 302 C ARG A 24 -9.729 5.101 0.543 1.00 0.00 C ATOM 303 O ARG A 24 -8.646 5.135 1.127 1.00 0.00 O ATOM 304 CB ARG A 24 -11.568 6.062 1.941 1.00 0.00 C ATOM 305 CG ARG A 24 -13.043 5.975 2.297 1.00 0.00 C ATOM 306 CD ARG A 24 -13.245 5.446 3.709 1.00 0.00 C ATOM 307 NE ARG A 24 -12.995 6.472 4.718 1.00 0.00 N ATOM 308 CZ ARG A 24 -13.908 7.352 5.114 1.00 0.00 C ATOM 309 NH1 ARG A 24 -15.125 7.331 4.588 1.00 0.00 N ATOM 310 NH2 ARG A 24 -13.605 8.254 6.038 1.00 0.00 N ATOM 0 H ARG A 24 -10.023 3.980 2.961 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.748 4.399 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.997 6.281 2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.417 6.897 1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.499 6.961 2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.552 5.323 1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.264 5.074 3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.578 4.601 3.878 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.068 6.515 5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.362 6.638 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.824 8.008 4.894 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.670 8.273 6.445 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.307 8.929 6.341 1.00 0.00 H new ATOM 324 N HIS A 25 -9.856 5.330 -0.760 1.00 0.00 N ATOM 325 CA HIS A 25 -8.703 5.642 -1.598 1.00 0.00 C ATOM 326 C HIS A 25 -7.986 6.890 -1.092 1.00 0.00 C ATOM 327 O HIS A 25 -6.788 6.859 -0.808 1.00 0.00 O ATOM 328 CB HIS A 25 -9.140 5.843 -3.049 1.00 0.00 C ATOM 329 CG HIS A 25 -7.995 5.971 -4.006 1.00 0.00 C ATOM 330 ND1 HIS A 25 -6.861 6.706 -3.937 1.00 0.00 N flip ATOM 331 CD2 HIS A 25 -7.938 5.292 -5.205 1.00 0.00 C flip ATOM 332 CE1 HIS A 25 -6.145 6.459 -5.083 1.00 0.00 C flip ATOM 333 NE2 HIS A 25 -6.817 5.603 -5.831 1.00 0.00 N flip ATOM 0 H HIS A 25 -10.745 5.305 -1.259 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.011 4.802 -1.549 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.764 5.002 -3.352 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.758 6.738 -3.113 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -8.692 4.612 -5.574 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.188 6.894 -5.332 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.521 5.243 -6.738 1.00 0.00 H new ATOM 341 N THR A 26 -8.726 7.989 -0.981 1.00 0.00 N ATOM 342 CA THR A 26 -8.161 9.247 -0.512 1.00 0.00 C ATOM 343 C THR A 26 -7.081 9.008 0.536 1.00 0.00 C ATOM 344 O THR A 26 -5.947 9.466 0.390 1.00 0.00 O ATOM 345 CB THR A 26 -9.246 10.162 0.086 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.255 10.432 -0.895 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.643 11.471 0.573 1.00 0.00 C ATOM 0 H THR A 26 -9.719 8.032 -1.210 1.00 0.00 H new ATOM 0 HA THR A 26 -7.720 9.738 -1.380 1.00 0.00 H new ATOM 0 HB THR A 26 -9.694 9.648 0.936 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.942 11.013 -0.506 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.429 12.100 0.991 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.897 11.265 1.340 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.171 11.987 -0.263 1.00 0.00 H new ATOM 355 N HIS A 27 -7.438 8.286 1.594 1.00 0.00 N ATOM 356 CA HIS A 27 -6.497 7.985 2.667 1.00 0.00 C ATOM 357 C HIS A 27 -5.218 7.366 2.111 1.00 0.00 C ATOM 358 O HIS A 27 -4.113 7.771 2.472 1.00 0.00 O ATOM 359 CB HIS A 27 -7.136 7.037 3.683 1.00 0.00 C ATOM 360 CG HIS A 27 -8.108 7.711 4.602 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.281 9.019 4.902 1.00 0.00 N flip ATOM 362 CD2 HIS A 27 -9.046 7.022 5.341 1.00 0.00 C flip ATOM 363 CE1 HIS A 27 -9.312 9.096 5.807 1.00 0.00 C flip ATOM 364 NE2 HIS A 27 -9.756 7.878 6.054 1.00 0.00 N flip ATOM 0 H HIS A 27 -8.372 7.899 1.731 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.240 8.920 3.165 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.649 6.237 3.149 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.350 6.571 4.277 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.179 5.950 5.338 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.696 10.005 6.245 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.518 7.638 6.688 1.00 0.00 H new ATOM 372 N LEU A 28 -5.377 6.384 1.231 1.00 0.00 N ATOM 373 CA LEU A 28 -4.235 5.708 0.625 1.00 0.00 C ATOM 374 C LEU A 28 -3.339 6.703 -0.106 1.00 0.00 C ATOM 375 O LEU A 28 -2.167 6.864 0.234 1.00 0.00 O ATOM 376 CB LEU A 28 -4.713 4.627 -0.346 1.00 0.00 C ATOM 377 CG LEU A 28 -3.677 4.121 -1.351 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.818 3.031 -0.729 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.361 3.610 -2.610 1.00 0.00 C ATOM 0 H LEU A 28 -6.285 6.038 0.921 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.656 5.242 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.071 3.777 0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.567 5.017 -0.900 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.029 4.953 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.087 2.683 -1.459 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.299 3.430 0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.451 2.198 -0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.609 3.254 -3.314 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.033 2.791 -2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.932 4.418 -3.067 1.00 0.00 H new ATOM 391 N ASN A 29 -3.899 7.369 -1.110 1.00 0.00 N ATOM 392 CA ASN A 29 -3.151 8.350 -1.888 1.00 0.00 C ATOM 393 C ASN A 29 -2.273 9.209 -0.982 1.00 0.00 C ATOM 394 O ASN A 29 -1.076 9.360 -1.224 1.00 0.00 O ATOM 395 CB ASN A 29 -4.109 9.241 -2.681 1.00 0.00 C ATOM 396 CG ASN A 29 -3.382 10.150 -3.654 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.631 9.685 -4.512 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.603 11.452 -3.524 1.00 0.00 N ATOM 0 H ASN A 29 -4.868 7.248 -1.404 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.507 7.811 -2.583 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.813 8.615 -3.229 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.694 9.847 -1.989 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.142 12.113 -4.150 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.234 11.792 -2.798 1.00 0.00 H new ATOM 405 N GLU A 30 -2.878 9.766 0.062 1.00 0.00 N ATOM 406 CA GLU A 30 -2.151 10.609 1.004 1.00 0.00 C ATOM 407 C GLU A 30 -0.971 9.855 1.610 1.00 0.00 C ATOM 408 O GLU A 30 0.175 10.298 1.520 1.00 0.00 O ATOM 409 CB GLU A 30 -3.085 11.094 2.115 1.00 0.00 C ATOM 410 CG GLU A 30 -2.660 12.415 2.734 1.00 0.00 C ATOM 411 CD GLU A 30 -3.297 12.656 4.089 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.493 12.332 4.248 1.00 0.00 O ATOM 413 OE2 GLU A 30 -2.600 13.168 4.990 1.00 0.00 O ATOM 0 H GLU A 30 -3.868 9.649 0.277 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.768 11.472 0.459 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.092 11.199 1.711 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.132 10.335 2.896 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.575 12.431 2.839 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.927 13.230 2.061 1.00 0.00 H new ATOM 420 N HIS A 31 -1.260 8.715 2.229 1.00 0.00 N ATOM 421 CA HIS A 31 -0.223 7.899 2.850 1.00 0.00 C ATOM 422 C HIS A 31 0.940 7.672 1.889 1.00 0.00 C ATOM 423 O HIS A 31 2.100 7.889 2.239 1.00 0.00 O ATOM 424 CB HIS A 31 -0.801 6.555 3.296 1.00 0.00 C ATOM 425 CG HIS A 31 0.216 5.457 3.361 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.050 5.267 4.443 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.530 4.487 2.471 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.834 4.229 4.214 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.538 3.737 3.025 1.00 0.00 N ATOM 0 H HIS A 31 -2.203 8.336 2.314 1.00 0.00 H new ATOM 0 HA HIS A 31 0.150 8.434 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.259 6.674 4.278 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.594 6.264 2.608 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.060 5.839 5.288 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.073 4.332 1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.589 3.847 4.885 1.00 0.00 H new ATOM 437 N ARG A 32 0.621 7.233 0.676 1.00 0.00 N ATOM 438 CA ARG A 32 1.638 6.974 -0.336 1.00 0.00 C ATOM 439 C ARG A 32 2.676 8.093 -0.361 1.00 0.00 C ATOM 440 O ARG A 32 3.838 7.868 -0.701 1.00 0.00 O ATOM 441 CB ARG A 32 0.993 6.832 -1.715 1.00 0.00 C ATOM 442 CG ARG A 32 0.051 5.644 -1.827 1.00 0.00 C ATOM 443 CD ARG A 32 -0.206 5.272 -3.279 1.00 0.00 C ATOM 444 NE ARG A 32 -0.948 4.020 -3.400 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.906 3.243 -4.477 1.00 0.00 C ATOM 446 NH1 ARG A 32 -0.163 3.587 -5.519 1.00 0.00 N ATOM 447 NH2 ARG A 32 -1.610 2.118 -4.512 1.00 0.00 N ATOM 0 H ARG A 32 -0.334 7.049 0.370 1.00 0.00 H new ATOM 0 HA ARG A 32 2.140 6.041 -0.080 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.443 7.744 -1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.777 6.735 -2.466 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.477 4.790 -1.301 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.894 5.880 -1.338 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.764 6.072 -3.765 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.745 5.182 -3.804 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.530 3.726 -2.615 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.379 4.451 -5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.133 2.988 -6.344 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.183 1.850 -3.712 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.578 1.522 -5.339 1.00 0.00 H new ATOM 461 N ARG A 33 2.248 9.298 0.000 1.00 0.00 N ATOM 462 CA ARG A 33 3.139 10.452 0.017 1.00 0.00 C ATOM 463 C ARG A 33 4.407 10.148 0.811 1.00 0.00 C ATOM 464 O ARG A 33 5.508 10.520 0.405 1.00 0.00 O ATOM 465 CB ARG A 33 2.426 11.665 0.619 1.00 0.00 C ATOM 466 CG ARG A 33 1.237 12.140 -0.199 1.00 0.00 C ATOM 467 CD ARG A 33 0.431 13.191 0.548 1.00 0.00 C ATOM 468 NE ARG A 33 1.247 14.344 0.921 1.00 0.00 N ATOM 469 CZ ARG A 33 1.518 15.350 0.097 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.040 15.345 -1.140 1.00 0.00 N ATOM 471 NH2 ARG A 33 2.268 16.363 0.510 1.00 0.00 N ATOM 0 H ARG A 33 1.290 9.501 0.285 1.00 0.00 H new ATOM 0 HA ARG A 33 3.420 10.678 -1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.088 11.415 1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.139 12.483 0.717 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.587 12.553 -1.145 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.597 11.291 -0.439 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.400 13.521 -0.075 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.001 12.747 1.445 1.00 0.00 H new ATOM 0 HE ARG A 33 1.630 14.378 1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.463 14.568 -1.461 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.249 16.119 -1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.637 16.370 1.461 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.476 17.135 -0.123 1.00 0.00 H new ATOM 485 N ILE A 34 4.242 9.472 1.942 1.00 0.00 N ATOM 486 CA ILE A 34 5.373 9.118 2.791 1.00 0.00 C ATOM 487 C ILE A 34 6.378 8.254 2.037 1.00 0.00 C ATOM 488 O ILE A 34 7.569 8.250 2.351 1.00 0.00 O ATOM 489 CB ILE A 34 4.915 8.367 4.055 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.455 6.953 3.696 1.00 0.00 C ATOM 491 CG2 ILE A 34 3.799 9.132 4.751 1.00 0.00 C ATOM 492 CD1 ILE A 34 5.566 5.927 3.739 1.00 0.00 C ATOM 0 H ILE A 34 3.337 9.158 2.292 1.00 0.00 H new ATOM 0 HA ILE A 34 5.850 10.053 3.086 1.00 0.00 H new ATOM 0 HB ILE A 34 5.759 8.291 4.740 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.666 6.651 4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.020 6.964 2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.486 8.588 5.642 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.159 10.121 5.036 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.952 9.236 4.073 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.167 4.948 3.474 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.346 6.205 3.030 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.986 5.887 4.744 1.00 0.00 H new ATOM 504 N HIS A 35 5.891 7.524 1.038 1.00 0.00 N ATOM 505 CA HIS A 35 6.747 6.658 0.236 1.00 0.00 C ATOM 506 C HIS A 35 7.495 7.462 -0.823 1.00 0.00 C ATOM 507 O HIS A 35 8.632 7.144 -1.172 1.00 0.00 O ATOM 508 CB HIS A 35 5.916 5.561 -0.431 1.00 0.00 C ATOM 509 CG HIS A 35 5.450 4.501 0.518 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.302 3.817 1.360 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.212 4.010 0.758 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.608 2.949 2.075 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.337 3.047 1.729 1.00 0.00 N ATOM 0 H HIS A 35 4.908 7.515 0.765 1.00 0.00 H new ATOM 0 HA HIS A 35 7.479 6.197 0.899 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.048 6.015 -0.910 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.509 5.096 -1.219 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.296 4.318 0.276 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.011 2.275 2.816 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.572 2.497 2.120 1.00 0.00 H new ATOM 521 N THR A 36 6.848 8.506 -1.332 1.00 0.00 N ATOM 522 CA THR A 36 7.450 9.355 -2.353 1.00 0.00 C ATOM 523 C THR A 36 8.101 10.585 -1.730 1.00 0.00 C ATOM 524 O THR A 36 7.667 11.068 -0.686 1.00 0.00 O ATOM 525 CB THR A 36 6.408 9.810 -3.392 1.00 0.00 C ATOM 526 OG1 THR A 36 7.066 10.268 -4.578 1.00 0.00 O ATOM 527 CG2 THR A 36 5.533 10.920 -2.830 1.00 0.00 C ATOM 0 H THR A 36 5.907 8.784 -1.054 1.00 0.00 H new ATOM 0 HA THR A 36 8.212 8.757 -2.853 1.00 0.00 H new ATOM 0 HB THR A 36 5.774 8.957 -3.636 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.396 10.554 -5.234 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.805 11.225 -3.582 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.011 10.558 -1.944 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.156 11.773 -2.561 1.00 0.00 H new