USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 199 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= 0.0259 K(o=0.026,f=-1.7) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -20:sc= -2.15 USER MOD Set 2.2: A 18 CYS SG : rot -51:sc= -0.521 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -2.36 X(o=-10,f=-10) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -5.42 K(o=-10,f=-7.7) USER MOD Single : A 16 SER OG : rot -57:sc= 0.46 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.431 K(o=-0.43,f=-3!) USER MOD Single : A 32 GLN : amide:sc= -3.99! C(o=-4!,f=-3.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.796 -5.434 2.165 1.00 0.00 N ATOM 117 CA PRO A 12 -9.259 -4.111 1.736 1.00 0.00 C ATOM 118 C PRO A 12 -8.184 -3.337 0.981 1.00 0.00 C ATOM 119 O PRO A 12 -8.423 -2.832 -0.116 1.00 0.00 O ATOM 120 CB PRO A 12 -9.598 -3.409 3.053 1.00 0.00 C ATOM 121 CG PRO A 12 -8.750 -4.087 4.073 1.00 0.00 C ATOM 122 CD PRO A 12 -8.629 -5.517 3.626 1.00 0.00 C ATOM 0 HA PRO A 12 -10.099 -4.178 1.045 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.378 -2.343 3.001 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.657 -3.505 3.292 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.770 -3.615 4.142 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.204 -4.024 5.062 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.662 -5.942 3.896 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.393 -6.147 4.082 1.00 0.00 H new ATOM 130 N PHE A 13 -6.998 -3.249 1.575 1.00 0.00 N ATOM 131 CA PHE A 13 -5.886 -2.536 0.959 1.00 0.00 C ATOM 132 C PHE A 13 -4.558 -2.954 1.584 1.00 0.00 C ATOM 133 O PHE A 13 -4.494 -3.277 2.770 1.00 0.00 O ATOM 134 CB PHE A 13 -6.077 -1.025 1.104 1.00 0.00 C ATOM 135 CG PHE A 13 -7.448 -0.553 0.710 1.00 0.00 C ATOM 136 CD1 PHE A 13 -7.730 -0.225 -0.607 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.454 -0.439 1.655 1.00 0.00 C ATOM 138 CE1 PHE A 13 -8.990 0.210 -0.972 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.717 -0.006 1.295 1.00 0.00 C ATOM 140 CZ PHE A 13 -9.985 0.318 -0.020 1.00 0.00 C ATOM 0 H PHE A 13 -6.783 -3.663 2.482 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.866 -2.793 -0.100 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.887 -0.741 2.139 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.335 -0.513 0.491 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.957 -0.310 -1.356 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.250 -0.691 2.685 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.197 0.465 -2.001 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.493 0.079 2.042 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.971 0.655 -0.304 1.00 0.00 H new ATOM 150 N ILE A 14 -3.502 -2.946 0.777 1.00 0.00 N ATOM 151 CA ILE A 14 -2.177 -3.324 1.251 1.00 0.00 C ATOM 152 C ILE A 14 -1.128 -2.304 0.820 1.00 0.00 C ATOM 153 O ILE A 14 -1.275 -1.642 -0.208 1.00 0.00 O ATOM 154 CB ILE A 14 -1.769 -4.715 0.732 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.814 -5.759 1.130 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.397 -5.099 1.268 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.858 -6.033 2.617 1.00 0.00 C ATOM 0 H ILE A 14 -3.539 -2.682 -0.208 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.227 -3.352 2.339 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.715 -4.679 -0.356 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.797 -5.421 0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.605 -6.690 0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.122 -6.085 0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.340 -4.367 0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.425 -5.121 2.357 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.621 -6.783 2.826 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.887 -6.401 2.948 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.098 -5.113 3.150 1.00 0.00 H new ATOM 169 N CYS A 15 -0.067 -2.185 1.611 1.00 0.00 N ATOM 170 CA CYS A 15 1.009 -1.247 1.312 1.00 0.00 C ATOM 171 C CYS A 15 2.109 -1.924 0.499 1.00 0.00 C ATOM 172 O CYS A 15 2.702 -2.909 0.937 1.00 0.00 O ATOM 173 CB CYS A 15 1.593 -0.678 2.606 1.00 0.00 C ATOM 174 SG CYS A 15 2.637 0.795 2.366 1.00 0.00 S ATOM 0 H CYS A 15 0.071 -2.727 2.464 1.00 0.00 H new ATOM 0 HA CYS A 15 0.593 -0.432 0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.775 -0.424 3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.183 -1.452 3.097 1.00 0.00 H new ATOM 0 HG CYS A 15 3.038 0.846 1.130 1.00 0.00 H new ATOM 179 N SER A 16 2.376 -1.387 -0.688 1.00 0.00 N ATOM 180 CA SER A 16 3.402 -1.940 -1.564 1.00 0.00 C ATOM 181 C SER A 16 4.787 -1.447 -1.157 1.00 0.00 C ATOM 182 O SER A 16 5.652 -1.228 -2.004 1.00 0.00 O ATOM 183 CB SER A 16 3.119 -1.560 -3.018 1.00 0.00 C ATOM 184 OG SER A 16 3.971 -2.266 -3.905 1.00 0.00 O ATOM 0 H SER A 16 1.896 -0.570 -1.065 1.00 0.00 H new ATOM 0 HA SER A 16 3.380 -3.026 -1.469 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.078 -1.778 -3.258 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.259 -0.487 -3.151 1.00 0.00 H new ATOM 0 HG SER A 16 4.906 -2.083 -3.676 1.00 0.00 H new ATOM 190 N GLU A 17 4.988 -1.276 0.146 1.00 0.00 N ATOM 191 CA GLU A 17 6.268 -0.808 0.665 1.00 0.00 C ATOM 192 C GLU A 17 6.699 -1.634 1.874 1.00 0.00 C ATOM 193 O GLU A 17 7.854 -2.047 1.978 1.00 0.00 O ATOM 194 CB GLU A 17 6.178 0.670 1.049 1.00 0.00 C ATOM 195 CG GLU A 17 6.181 1.610 -0.144 1.00 0.00 C ATOM 196 CD GLU A 17 6.799 2.958 0.176 1.00 0.00 C ATOM 197 OE1 GLU A 17 8.044 3.043 0.225 1.00 0.00 O ATOM 198 OE2 GLU A 17 6.038 3.927 0.378 1.00 0.00 O ATOM 0 H GLU A 17 4.282 -1.454 0.860 1.00 0.00 H new ATOM 0 HA GLU A 17 7.015 -0.927 -0.120 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.268 0.832 1.626 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.016 0.919 1.699 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.731 1.148 -0.964 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.157 1.757 -0.489 1.00 0.00 H new ATOM 205 N CYS A 18 5.762 -1.869 2.787 1.00 0.00 N ATOM 206 CA CYS A 18 6.043 -2.644 3.989 1.00 0.00 C ATOM 207 C CYS A 18 5.117 -3.853 4.086 1.00 0.00 C ATOM 208 O CYS A 18 5.562 -4.970 4.344 1.00 0.00 O ATOM 209 CB CYS A 18 5.888 -1.767 5.234 1.00 0.00 C ATOM 210 SG CYS A 18 4.215 -1.082 5.456 1.00 0.00 S ATOM 0 H CYS A 18 4.801 -1.533 2.717 1.00 0.00 H new ATOM 0 HA CYS A 18 7.071 -3.001 3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.148 -2.355 6.114 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.601 -0.945 5.177 1.00 0.00 H new ATOM 0 HG CYS A 18 3.836 -0.497 4.358 1.00 0.00 H new ATOM 215 N GLY A 19 3.825 -3.620 3.877 1.00 0.00 N ATOM 216 CA GLY A 19 2.856 -4.698 3.945 1.00 0.00 C ATOM 217 C GLY A 19 1.862 -4.514 5.075 1.00 0.00 C ATOM 218 O GLY A 19 1.542 -5.463 5.792 1.00 0.00 O ATOM 0 H GLY A 19 3.432 -2.704 3.662 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.318 -4.759 2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.379 -5.645 4.076 1.00 0.00 H new ATOM 222 N LYS A 20 1.371 -3.290 5.235 1.00 0.00 N ATOM 223 CA LYS A 20 0.408 -2.983 6.286 1.00 0.00 C ATOM 224 C LYS A 20 -1.010 -2.928 5.725 1.00 0.00 C ATOM 225 O LYS A 20 -1.223 -2.499 4.590 1.00 0.00 O ATOM 226 CB LYS A 20 0.756 -1.650 6.952 1.00 0.00 C ATOM 227 CG LYS A 20 0.315 -1.561 8.403 1.00 0.00 C ATOM 228 CD LYS A 20 1.206 -0.623 9.200 1.00 0.00 C ATOM 229 CE LYS A 20 2.558 -1.254 9.494 1.00 0.00 C ATOM 230 NZ LYS A 20 2.507 -2.145 10.686 1.00 0.00 N ATOM 0 H LYS A 20 1.624 -2.494 4.650 1.00 0.00 H new ATOM 0 HA LYS A 20 0.455 -3.777 7.031 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.834 -1.497 6.899 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.291 -0.840 6.390 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.717 -1.212 8.450 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.336 -2.554 8.852 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.349 0.304 8.645 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.714 -0.361 10.137 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.888 -1.826 8.627 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.297 -0.470 9.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.448 -2.556 10.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.217 -1.594 11.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.821 -2.909 10.520 1.00 0.00 H new ATOM 244 N VAL A 21 -1.976 -3.364 6.527 1.00 0.00 N ATOM 245 CA VAL A 21 -3.373 -3.361 6.111 1.00 0.00 C ATOM 246 C VAL A 21 -4.113 -2.155 6.677 1.00 0.00 C ATOM 247 O VAL A 21 -4.070 -1.894 7.879 1.00 0.00 O ATOM 248 CB VAL A 21 -4.094 -4.647 6.558 1.00 0.00 C ATOM 249 CG1 VAL A 21 -5.541 -4.639 6.090 1.00 0.00 C ATOM 250 CG2 VAL A 21 -3.363 -5.876 6.037 1.00 0.00 C ATOM 0 H VAL A 21 -1.817 -3.724 7.468 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.379 -3.309 5.022 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.090 -4.685 7.647 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.034 -5.555 6.415 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.057 -3.779 6.517 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.571 -4.577 5.002 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.886 -6.775 6.362 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.333 -5.847 4.948 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.345 -5.887 6.427 1.00 0.00 H new ATOM 260 N PHE A 22 -4.793 -1.421 5.802 1.00 0.00 N ATOM 261 CA PHE A 22 -5.543 -0.240 6.214 1.00 0.00 C ATOM 262 C PHE A 22 -7.011 -0.361 5.814 1.00 0.00 C ATOM 263 O PHE A 22 -7.336 -0.897 4.754 1.00 0.00 O ATOM 264 CB PHE A 22 -4.936 1.019 5.592 1.00 0.00 C ATOM 265 CG PHE A 22 -3.492 1.228 5.951 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.486 0.643 5.199 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.142 2.010 7.040 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.157 0.834 5.528 1.00 0.00 C ATOM 269 CE2 PHE A 22 -1.815 2.204 7.373 1.00 0.00 C ATOM 270 CZ PHE A 22 -0.821 1.616 6.615 1.00 0.00 C ATOM 0 H PHE A 22 -4.840 -1.623 4.803 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.485 -0.165 7.300 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.028 0.959 4.507 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.511 1.887 5.913 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.743 0.031 4.347 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.915 2.473 7.635 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.382 0.372 4.935 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.555 2.815 8.225 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.217 1.768 6.872 1.00 0.00 H new ATOM 280 N THR A 23 -7.895 0.140 6.671 1.00 0.00 N ATOM 281 CA THR A 23 -9.328 0.088 6.409 1.00 0.00 C ATOM 282 C THR A 23 -9.716 1.034 5.279 1.00 0.00 C ATOM 283 O THR A 23 -10.490 0.673 4.392 1.00 0.00 O ATOM 284 CB THR A 23 -10.142 0.447 7.666 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.660 -0.295 8.792 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.620 0.156 7.456 1.00 0.00 C ATOM 0 H THR A 23 -7.644 0.587 7.553 1.00 0.00 H new ATOM 0 HA THR A 23 -9.558 -0.936 6.116 1.00 0.00 H new ATOM 0 HB THR A 23 -10.021 1.513 7.856 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.182 -0.059 9.587 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.174 0.418 8.357 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.991 0.746 6.618 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.755 -0.904 7.242 1.00 0.00 H new ATOM 294 N HIS A 24 -9.172 2.246 5.315 1.00 0.00 N ATOM 295 CA HIS A 24 -9.461 3.245 4.292 1.00 0.00 C ATOM 296 C HIS A 24 -8.297 3.372 3.313 1.00 0.00 C ATOM 297 O HIS A 24 -7.132 3.315 3.707 1.00 0.00 O ATOM 298 CB HIS A 24 -9.749 4.600 4.938 1.00 0.00 C ATOM 299 CG HIS A 24 -10.703 5.447 4.154 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.292 6.419 3.267 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.056 5.462 4.125 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.350 6.997 2.728 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.434 6.434 3.232 1.00 0.00 N ATOM 0 H HIS A 24 -8.529 2.560 6.041 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.343 2.920 3.741 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.156 4.438 5.936 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.811 5.142 5.060 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.716 4.827 4.698 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.332 7.794 1.999 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.395 6.681 2.996 1.00 0.00 H new ATOM 311 N LYS A 25 -8.621 3.543 2.036 1.00 0.00 N ATOM 312 CA LYS A 25 -7.604 3.679 1.000 1.00 0.00 C ATOM 313 C LYS A 25 -6.742 4.914 1.242 1.00 0.00 C ATOM 314 O LYS A 25 -5.519 4.869 1.101 1.00 0.00 O ATOM 315 CB LYS A 25 -8.260 3.764 -0.380 1.00 0.00 C ATOM 316 CG LYS A 25 -7.284 3.580 -1.529 1.00 0.00 C ATOM 317 CD LYS A 25 -8.002 3.202 -2.814 1.00 0.00 C ATOM 318 CE LYS A 25 -7.037 3.116 -3.987 1.00 0.00 C ATOM 319 NZ LYS A 25 -6.449 1.754 -4.123 1.00 0.00 N ATOM 0 H LYS A 25 -9.581 3.591 1.693 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.964 2.798 1.037 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.039 3.004 -0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.749 4.733 -0.481 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.723 4.502 -1.682 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.561 2.805 -1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.504 2.243 -2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.775 3.939 -3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.559 3.380 -4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.238 3.845 -3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.797 1.737 -4.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.929 1.512 -3.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.209 1.061 -4.276 1.00 0.00 H new ATOM 333 N THR A 26 -7.387 6.018 1.609 1.00 0.00 N ATOM 334 CA THR A 26 -6.680 7.265 1.870 1.00 0.00 C ATOM 335 C THR A 26 -5.667 7.097 2.997 1.00 0.00 C ATOM 336 O THR A 26 -4.550 7.607 2.922 1.00 0.00 O ATOM 337 CB THR A 26 -7.657 8.398 2.238 1.00 0.00 C ATOM 338 OG1 THR A 26 -8.675 8.511 1.238 1.00 0.00 O ATOM 339 CG2 THR A 26 -6.922 9.723 2.373 1.00 0.00 C ATOM 0 H THR A 26 -8.398 6.073 1.732 1.00 0.00 H new ATOM 0 HA THR A 26 -6.157 7.530 0.951 1.00 0.00 H new ATOM 0 HB THR A 26 -8.116 8.156 3.197 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.293 9.232 1.480 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.632 10.508 2.633 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.167 9.642 3.155 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.439 9.969 1.427 1.00 0.00 H new ATOM 347 N ASN A 27 -6.065 6.378 4.042 1.00 0.00 N ATOM 348 CA ASN A 27 -5.191 6.143 5.185 1.00 0.00 C ATOM 349 C ASN A 27 -3.887 5.484 4.746 1.00 0.00 C ATOM 350 O ASN A 27 -2.805 5.858 5.202 1.00 0.00 O ATOM 351 CB ASN A 27 -5.896 5.264 6.220 1.00 0.00 C ATOM 352 CG ASN A 27 -7.015 5.997 6.936 1.00 0.00 C ATOM 353 OD1 ASN A 27 -7.692 6.841 6.350 1.00 0.00 O ATOM 354 ND2 ASN A 27 -7.213 5.676 8.209 1.00 0.00 N ATOM 0 H ASN A 27 -6.987 5.948 4.120 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.957 7.107 5.636 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.301 4.381 5.727 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.168 4.914 6.952 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.951 6.136 8.742 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.627 4.970 8.654 1.00 0.00 H new ATOM 361 N LEU A 28 -3.996 4.502 3.859 1.00 0.00 N ATOM 362 CA LEU A 28 -2.826 3.790 3.357 1.00 0.00 C ATOM 363 C LEU A 28 -1.913 4.729 2.574 1.00 0.00 C ATOM 364 O LEU A 28 -0.689 4.663 2.693 1.00 0.00 O ATOM 365 CB LEU A 28 -3.256 2.621 2.470 1.00 0.00 C ATOM 366 CG LEU A 28 -2.215 2.119 1.469 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.070 1.428 2.192 1.00 0.00 C ATOM 368 CD2 LEU A 28 -2.856 1.178 0.459 1.00 0.00 C ATOM 0 H LEU A 28 -4.883 4.180 3.472 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.272 3.403 4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.543 1.789 3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.147 2.919 1.918 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.813 2.977 0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.339 1.077 1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.594 2.131 2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.456 0.579 2.757 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.100 0.831 -0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.286 0.323 0.980 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.641 1.706 -0.082 1.00 0.00 H new ATOM 380 N ILE A 29 -2.516 5.602 1.775 1.00 0.00 N ATOM 381 CA ILE A 29 -1.758 6.556 0.975 1.00 0.00 C ATOM 382 C ILE A 29 -0.955 7.501 1.862 1.00 0.00 C ATOM 383 O ILE A 29 0.204 7.803 1.575 1.00 0.00 O ATOM 384 CB ILE A 29 -2.681 7.385 0.062 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.447 6.469 -0.893 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.872 8.413 -0.715 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.807 7.003 -1.282 1.00 0.00 C ATOM 0 H ILE A 29 -3.528 5.669 1.664 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.075 5.976 0.355 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.403 7.914 0.684 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.853 6.319 -1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.569 5.492 -0.426 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.538 8.991 -1.356 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.368 9.082 -0.018 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.130 7.903 -1.329 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.293 6.302 -1.960 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.419 7.126 -0.388 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.691 7.967 -1.778 1.00 0.00 H new ATOM 399 N ILE A 30 -1.578 7.964 2.940 1.00 0.00 N ATOM 400 CA ILE A 30 -0.921 8.873 3.871 1.00 0.00 C ATOM 401 C ILE A 30 0.206 8.171 4.621 1.00 0.00 C ATOM 402 O ILE A 30 1.225 8.782 4.946 1.00 0.00 O ATOM 403 CB ILE A 30 -1.918 9.453 4.891 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.042 10.201 4.170 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.202 10.374 5.867 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.146 10.667 5.093 1.00 0.00 C ATOM 0 H ILE A 30 -2.537 7.725 3.191 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.507 9.688 3.277 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.358 8.630 5.455 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.621 11.065 3.655 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.468 9.551 3.406 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.920 10.776 6.582 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.435 9.813 6.400 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.737 11.194 5.319 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.908 11.189 4.514 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.594 9.806 5.589 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.733 11.343 5.842 1.00 0.00 H new ATOM 418 N HIS A 31 0.018 6.884 4.892 1.00 0.00 N ATOM 419 CA HIS A 31 1.020 6.097 5.602 1.00 0.00 C ATOM 420 C HIS A 31 2.279 5.931 4.756 1.00 0.00 C ATOM 421 O HIS A 31 3.366 6.343 5.159 1.00 0.00 O ATOM 422 CB HIS A 31 0.455 4.725 5.970 1.00 0.00 C ATOM 423 CG HIS A 31 1.498 3.657 6.080 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.135 3.345 7.263 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.015 2.825 5.146 1.00 0.00 C ATOM 426 CE1 HIS A 31 2.999 2.369 7.051 1.00 0.00 C ATOM 427 NE2 HIS A 31 2.946 2.034 5.774 1.00 0.00 N ATOM 0 H HIS A 31 -0.819 6.363 4.631 1.00 0.00 H new ATOM 0 HA HIS A 31 1.284 6.630 6.516 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.075 4.802 6.919 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.278 4.430 5.219 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.746 2.790 4.101 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.640 1.921 7.795 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.505 1.307 5.328 1.00 0.00 H new ATOM 435 N GLN A 32 2.123 5.324 3.584 1.00 0.00 N ATOM 436 CA GLN A 32 3.248 5.102 2.683 1.00 0.00 C ATOM 437 C GLN A 32 4.243 6.256 2.761 1.00 0.00 C ATOM 438 O GLN A 32 5.447 6.064 2.587 1.00 0.00 O ATOM 439 CB GLN A 32 2.753 4.937 1.246 1.00 0.00 C ATOM 440 CG GLN A 32 1.872 3.715 1.043 1.00 0.00 C ATOM 441 CD GLN A 32 0.869 3.899 -0.080 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.784 4.969 -0.683 1.00 0.00 O ATOM 443 NE2 GLN A 32 0.104 2.852 -0.368 1.00 0.00 N ATOM 0 H GLN A 32 1.229 4.977 3.236 1.00 0.00 H new ATOM 0 HA GLN A 32 3.754 4.188 2.993 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.196 5.828 0.958 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.613 4.869 0.580 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.500 2.851 0.826 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.339 3.498 1.969 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.208 1.984 0.158 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.588 2.916 -1.115 1.00 0.00 H new ATOM 452 N LYS A 33 3.733 7.454 3.024 1.00 0.00 N ATOM 453 CA LYS A 33 4.576 8.639 3.127 1.00 0.00 C ATOM 454 C LYS A 33 5.778 8.376 4.028 1.00 0.00 C ATOM 455 O LYS A 33 6.916 8.673 3.663 1.00 0.00 O ATOM 456 CB LYS A 33 3.767 9.820 3.669 1.00 0.00 C ATOM 457 CG LYS A 33 2.630 10.249 2.757 1.00 0.00 C ATOM 458 CD LYS A 33 2.348 11.737 2.880 1.00 0.00 C ATOM 459 CE LYS A 33 1.010 12.103 2.255 1.00 0.00 C ATOM 460 NZ LYS A 33 1.138 12.388 0.799 1.00 0.00 N ATOM 0 H LYS A 33 2.739 7.630 3.170 1.00 0.00 H new ATOM 0 HA LYS A 33 4.940 8.883 2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.359 9.553 4.644 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.436 10.667 3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.881 10.009 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.731 9.685 3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.350 12.023 3.932 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.144 12.301 2.394 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.304 11.286 2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.599 12.976 2.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.205 12.633 0.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.792 13.184 0.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.506 11.546 0.312 1.00 0.00 H new ATOM 474 N ILE A 34 5.518 7.817 5.205 1.00 0.00 N ATOM 475 CA ILE A 34 6.579 7.512 6.157 1.00 0.00 C ATOM 476 C ILE A 34 7.768 6.856 5.463 1.00 0.00 C ATOM 477 O ILE A 34 8.903 6.951 5.930 1.00 0.00 O ATOM 478 CB ILE A 34 6.079 6.585 7.280 1.00 0.00 C ATOM 479 CG1 ILE A 34 5.783 5.190 6.725 1.00 0.00 C ATOM 480 CG2 ILE A 34 4.840 7.172 7.939 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.872 4.095 7.765 1.00 0.00 C ATOM 0 H ILE A 34 4.582 7.566 5.522 1.00 0.00 H new ATOM 0 HA ILE A 34 6.893 8.460 6.593 1.00 0.00 H new ATOM 0 HB ILE A 34 6.861 6.498 8.034 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.784 5.186 6.289 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.484 4.972 5.919 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.499 6.505 8.731 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.081 8.146 8.364 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.051 7.286 7.195 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.650 3.134 7.301 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.878 4.072 8.184 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.152 4.289 8.560 1.00 0.00 H new ATOM 493 N HIS A 35 7.499 6.192 4.343 1.00 0.00 N ATOM 494 CA HIS A 35 8.547 5.521 3.582 1.00 0.00 C ATOM 495 C HIS A 35 9.360 6.528 2.773 1.00 0.00 C ATOM 496 O HIS A 35 10.578 6.401 2.647 1.00 0.00 O ATOM 497 CB HIS A 35 7.939 4.473 2.650 1.00 0.00 C ATOM 498 CG HIS A 35 7.183 3.399 3.369 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.652 2.784 4.511 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.983 2.831 3.104 1.00 0.00 C ATOM 501 CE1 HIS A 35 6.774 1.884 4.916 1.00 0.00 C ATOM 502 NE2 HIS A 35 5.752 1.893 4.079 1.00 0.00 N ATOM 0 H HIS A 35 6.565 6.104 3.943 1.00 0.00 H new ATOM 0 HA HIS A 35 9.213 5.025 4.288 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.270 4.969 1.947 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.735 4.015 2.063 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.538 2.992 4.971 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.329 3.071 2.279 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.875 1.249 5.784 1.00 0.00 H new