USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, 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 13 CYS SG : rot 120:sc= -3.22 USER MOD Set 1.2: A 16 CYS SG : rot -63:sc= -1.12 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -4.93! K(o=-17!,f=-16) USER MOD Set 1.4: A 30 GLN : amide:sc= -5.19! C(o=-17!,f=-16!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -3.03! C(o=-17!,f=-19!) USER MOD Single : A 14 ASN : amide:sc= -0.0878 X(o=-0.088,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -166:sc=-0.00128 (180deg=-0.0779) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.308 USER MOD Single : A 27 SER OG : rot -91:sc= 0.598 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.728 -8.427 0.224 1.00 0.00 N ATOM 111 CA PRO A 10 -9.226 -7.262 0.958 1.00 0.00 C ATOM 112 C PRO A 10 -7.963 -6.681 0.331 1.00 0.00 C ATOM 113 O PRO A 10 -7.289 -7.343 -0.459 1.00 0.00 O ATOM 114 CB PRO A 10 -8.923 -7.823 2.349 1.00 0.00 C ATOM 115 CG PRO A 10 -8.669 -9.274 2.125 1.00 0.00 C ATOM 116 CD PRO A 10 -9.558 -9.678 0.982 1.00 0.00 C ATOM 0 HA PRO A 10 -9.944 -6.442 0.961 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.056 -7.333 2.793 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.760 -7.668 3.029 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.621 -9.455 1.887 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.897 -9.853 3.020 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.100 -10.458 0.373 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.513 -10.068 1.334 1.00 0.00 H new ATOM 124 N LEU A 11 -7.648 -5.441 0.688 1.00 0.00 N ATOM 125 CA LEU A 11 -6.464 -4.771 0.160 1.00 0.00 C ATOM 126 C LEU A 11 -5.292 -4.894 1.128 1.00 0.00 C ATOM 127 O LEU A 11 -5.222 -4.182 2.129 1.00 0.00 O ATOM 128 CB LEU A 11 -6.766 -3.295 -0.107 1.00 0.00 C ATOM 129 CG LEU A 11 -7.895 -3.010 -1.098 1.00 0.00 C ATOM 130 CD1 LEU A 11 -8.190 -1.519 -1.157 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.539 -3.540 -2.480 1.00 0.00 C ATOM 0 H LEU A 11 -8.195 -4.879 1.340 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.190 -5.255 -0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.013 -2.818 0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.857 -2.820 -0.476 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.792 -3.524 -0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.996 -1.335 -1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.490 -1.168 -0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.296 -0.984 -1.476 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.354 -3.328 -3.172 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.629 -3.055 -2.832 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.379 -4.617 -2.427 1.00 0.00 H new ATOM 143 N VAL A 12 -4.371 -5.802 0.821 1.00 0.00 N ATOM 144 CA VAL A 12 -3.199 -6.017 1.661 1.00 0.00 C ATOM 145 C VAL A 12 -1.913 -5.723 0.897 1.00 0.00 C ATOM 146 O VAL A 12 -1.842 -5.912 -0.318 1.00 0.00 O ATOM 147 CB VAL A 12 -3.147 -7.461 2.194 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.666 -8.435 1.147 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.731 -7.823 2.615 1.00 0.00 C ATOM 0 H VAL A 12 -4.414 -6.401 -0.004 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.284 -5.330 2.503 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.791 -7.530 3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.622 -9.450 1.541 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.698 -8.187 0.899 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.051 -8.367 0.250 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.713 -8.847 2.989 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.064 -7.738 1.757 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.400 -7.144 3.401 1.00 0.00 H new ATOM 159 N CYS A 13 -0.897 -5.258 1.616 1.00 0.00 N ATOM 160 CA CYS A 13 0.388 -4.937 1.006 1.00 0.00 C ATOM 161 C CYS A 13 1.188 -6.206 0.723 1.00 0.00 C ATOM 162 O CYS A 13 1.524 -6.957 1.637 1.00 0.00 O ATOM 163 CB CYS A 13 1.192 -4.009 1.919 1.00 0.00 C ATOM 164 SG CYS A 13 2.837 -3.571 1.272 1.00 0.00 S ATOM 0 H CYS A 13 -0.939 -5.095 2.622 1.00 0.00 H new ATOM 0 HA CYS A 13 0.196 -4.430 0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.622 -3.094 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.311 -4.487 2.891 1.00 0.00 H new ATOM 0 HG CYS A 13 2.916 -2.282 1.124 1.00 0.00 H new ATOM 169 N ASN A 14 1.489 -6.436 -0.551 1.00 0.00 N ATOM 170 CA ASN A 14 2.249 -7.614 -0.955 1.00 0.00 C ATOM 171 C ASN A 14 3.711 -7.489 -0.536 1.00 0.00 C ATOM 172 O ASN A 14 4.460 -8.464 -0.564 1.00 0.00 O ATOM 173 CB ASN A 14 2.157 -7.810 -2.470 1.00 0.00 C ATOM 174 CG ASN A 14 2.612 -9.191 -2.903 1.00 0.00 C ATOM 175 OD1 ASN A 14 3.545 -9.330 -3.693 1.00 0.00 O ATOM 176 ND2 ASN A 14 1.951 -10.220 -2.385 1.00 0.00 N ATOM 0 H ASN A 14 1.219 -5.823 -1.320 1.00 0.00 H new ATOM 0 HA ASN A 14 1.819 -8.482 -0.455 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.128 -7.652 -2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.767 -7.057 -2.969 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.211 -11.173 -2.639 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.183 -10.057 -1.733 1.00 0.00 H new ATOM 183 N GLU A 15 4.108 -6.281 -0.146 1.00 0.00 N ATOM 184 CA GLU A 15 5.480 -6.029 0.279 1.00 0.00 C ATOM 185 C GLU A 15 5.721 -6.568 1.686 1.00 0.00 C ATOM 186 O GLU A 15 6.730 -7.223 1.948 1.00 0.00 O ATOM 187 CB GLU A 15 5.783 -4.530 0.236 1.00 0.00 C ATOM 188 CG GLU A 15 5.229 -3.832 -0.995 1.00 0.00 C ATOM 189 CD GLU A 15 6.215 -3.811 -2.147 1.00 0.00 C ATOM 190 OE1 GLU A 15 6.943 -4.811 -2.322 1.00 0.00 O ATOM 191 OE2 GLU A 15 6.260 -2.795 -2.871 1.00 0.00 O ATOM 0 H GLU A 15 3.500 -5.463 -0.116 1.00 0.00 H new ATOM 0 HA GLU A 15 6.148 -6.547 -0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.369 -4.059 1.128 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.863 -4.385 0.270 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.315 -4.335 -1.313 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.957 -2.809 -0.736 1.00 0.00 H new ATOM 198 N CYS A 16 4.787 -6.286 2.589 1.00 0.00 N ATOM 199 CA CYS A 16 4.896 -6.741 3.970 1.00 0.00 C ATOM 200 C CYS A 16 3.744 -7.675 4.328 1.00 0.00 C ATOM 201 O CYS A 16 3.927 -8.654 5.050 1.00 0.00 O ATOM 202 CB CYS A 16 4.912 -5.544 4.923 1.00 0.00 C ATOM 203 SG CYS A 16 3.374 -4.567 4.914 1.00 0.00 S ATOM 0 H CYS A 16 3.946 -5.744 2.389 1.00 0.00 H new ATOM 0 HA CYS A 16 5.831 -7.291 4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.097 -5.902 5.936 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.745 -4.893 4.658 1.00 0.00 H new ATOM 0 HG CYS A 16 3.201 -4.040 3.738 1.00 0.00 H new ATOM 208 N GLY A 17 2.557 -7.364 3.817 1.00 0.00 N ATOM 209 CA GLY A 17 1.392 -8.185 4.093 1.00 0.00 C ATOM 210 C GLY A 17 0.432 -7.522 5.060 1.00 0.00 C ATOM 211 O GLY A 17 -0.188 -8.189 5.889 1.00 0.00 O ATOM 0 H GLY A 17 2.381 -6.558 3.217 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.872 -8.399 3.159 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.715 -9.141 4.504 1.00 0.00 H new ATOM 215 N LYS A 18 0.307 -6.203 4.957 1.00 0.00 N ATOM 216 CA LYS A 18 -0.584 -5.447 5.829 1.00 0.00 C ATOM 217 C LYS A 18 -1.925 -5.194 5.147 1.00 0.00 C ATOM 218 O LYS A 18 -1.988 -4.570 4.088 1.00 0.00 O ATOM 219 CB LYS A 18 0.060 -4.116 6.221 1.00 0.00 C ATOM 220 CG LYS A 18 -0.463 -3.549 7.529 1.00 0.00 C ATOM 221 CD LYS A 18 0.357 -2.354 7.986 1.00 0.00 C ATOM 222 CE LYS A 18 1.503 -2.778 8.892 1.00 0.00 C ATOM 223 NZ LYS A 18 1.025 -3.161 10.249 1.00 0.00 N ATOM 0 H LYS A 18 0.812 -5.635 4.277 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.759 -6.037 6.729 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.138 -4.253 6.300 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.112 -3.391 5.426 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.505 -3.252 7.407 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.440 -4.322 8.297 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.754 -1.830 7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.286 -1.651 8.516 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.030 -3.619 8.442 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.220 -1.962 8.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.834 -3.213 10.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.349 -2.449 10.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.557 -4.089 10.203 1.00 0.00 H new ATOM 237 N THR A 19 -2.998 -5.681 5.763 1.00 0.00 N ATOM 238 CA THR A 19 -4.338 -5.507 5.217 1.00 0.00 C ATOM 239 C THR A 19 -4.876 -4.112 5.514 1.00 0.00 C ATOM 240 O THR A 19 -4.408 -3.438 6.432 1.00 0.00 O ATOM 241 CB THR A 19 -5.316 -6.554 5.783 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.329 -6.489 7.213 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.926 -7.955 5.337 1.00 0.00 C ATOM 0 H THR A 19 -2.965 -6.199 6.641 1.00 0.00 H new ATOM 0 HA THR A 19 -4.259 -5.641 4.138 1.00 0.00 H new ATOM 0 HB THR A 19 -6.313 -6.333 5.401 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.954 -7.156 7.565 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.631 -8.677 5.749 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.946 -8.009 4.249 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.922 -8.184 5.694 1.00 0.00 H new ATOM 251 N PHE A 20 -5.863 -3.685 4.733 1.00 0.00 N ATOM 252 CA PHE A 20 -6.465 -2.369 4.914 1.00 0.00 C ATOM 253 C PHE A 20 -7.912 -2.362 4.429 1.00 0.00 C ATOM 254 O PHE A 20 -8.302 -3.178 3.593 1.00 0.00 O ATOM 255 CB PHE A 20 -5.659 -1.308 4.162 1.00 0.00 C ATOM 256 CG PHE A 20 -4.221 -1.234 4.590 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.850 -0.476 5.689 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.240 -1.922 3.893 1.00 0.00 C ATOM 259 CE1 PHE A 20 -2.528 -0.405 6.084 1.00 0.00 C ATOM 260 CE2 PHE A 20 -1.916 -1.855 4.284 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.560 -1.096 5.381 1.00 0.00 C ATOM 0 H PHE A 20 -6.263 -4.231 3.969 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.455 -2.136 5.979 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.702 -1.520 3.094 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.125 -0.334 4.312 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.603 0.065 6.243 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.513 -2.517 3.034 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.251 0.190 6.942 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.161 -2.396 3.732 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.526 -1.043 5.689 1.00 0.00 H new ATOM 271 N ARG A 21 -8.704 -1.437 4.961 1.00 0.00 N ATOM 272 CA ARG A 21 -10.108 -1.324 4.584 1.00 0.00 C ATOM 273 C ARG A 21 -10.280 -0.368 3.408 1.00 0.00 C ATOM 274 O ARG A 21 -10.928 -0.701 2.416 1.00 0.00 O ATOM 275 CB ARG A 21 -10.939 -0.841 5.774 1.00 0.00 C ATOM 276 CG ARG A 21 -10.512 0.518 6.304 1.00 0.00 C ATOM 277 CD ARG A 21 -10.853 0.673 7.778 1.00 0.00 C ATOM 278 NE ARG A 21 -10.198 1.836 8.371 1.00 0.00 N ATOM 279 CZ ARG A 21 -10.700 3.065 8.325 1.00 0.00 C ATOM 280 NH1 ARG A 21 -11.856 3.290 7.716 1.00 0.00 N ATOM 281 NH2 ARG A 21 -10.045 4.072 8.888 1.00 0.00 N ATOM 0 H ARG A 21 -8.397 -0.755 5.655 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.458 -2.311 4.281 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -11.987 -0.793 5.479 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.867 -1.574 6.578 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.439 0.644 6.162 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.004 1.304 5.731 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.933 0.767 7.892 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.553 -0.226 8.316 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.306 1.697 8.846 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.362 2.518 7.281 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.239 4.235 7.682 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.155 3.903 9.357 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.431 5.015 8.852 1.00 0.00 H new ATOM 295 N GLN A 22 -9.697 0.820 3.527 1.00 0.00 N ATOM 296 CA GLN A 22 -9.788 1.824 2.473 1.00 0.00 C ATOM 297 C GLN A 22 -8.689 1.624 1.434 1.00 0.00 C ATOM 298 O GLN A 22 -7.609 1.122 1.747 1.00 0.00 O ATOM 299 CB GLN A 22 -9.692 3.229 3.070 1.00 0.00 C ATOM 300 CG GLN A 22 -10.836 3.570 4.011 1.00 0.00 C ATOM 301 CD GLN A 22 -11.031 5.064 4.176 1.00 0.00 C ATOM 302 OE1 GLN A 22 -10.351 5.706 4.978 1.00 0.00 O ATOM 303 NE2 GLN A 22 -11.963 5.627 3.417 1.00 0.00 N ATOM 0 H GLN A 22 -9.157 1.111 4.342 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.753 1.711 1.980 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.749 3.322 3.609 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.669 3.958 2.260 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.757 3.127 3.632 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.645 3.123 4.986 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.503 5.057 2.766 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.139 6.629 3.485 1.00 0.00 H new ATOM 312 N SER A 23 -8.972 2.020 0.197 1.00 0.00 N ATOM 313 CA SER A 23 -8.009 1.880 -0.889 1.00 0.00 C ATOM 314 C SER A 23 -6.793 2.771 -0.655 1.00 0.00 C ATOM 315 O SER A 23 -5.667 2.404 -0.992 1.00 0.00 O ATOM 316 CB SER A 23 -8.663 2.231 -2.227 1.00 0.00 C ATOM 317 OG SER A 23 -7.991 1.602 -3.304 1.00 0.00 O ATOM 0 H SER A 23 -9.860 2.440 -0.078 1.00 0.00 H new ATOM 0 HA SER A 23 -7.677 0.842 -0.916 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.708 1.922 -2.216 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.651 3.312 -2.369 1.00 0.00 H new ATOM 0 HG SER A 23 -8.429 1.841 -4.147 1.00 0.00 H new ATOM 323 N SER A 24 -7.029 3.944 -0.076 1.00 0.00 N ATOM 324 CA SER A 24 -5.955 4.890 0.200 1.00 0.00 C ATOM 325 C SER A 24 -5.056 4.379 1.322 1.00 0.00 C ATOM 326 O SER A 24 -3.872 4.715 1.386 1.00 0.00 O ATOM 327 CB SER A 24 -6.533 6.255 0.577 1.00 0.00 C ATOM 328 OG SER A 24 -7.210 6.843 -0.521 1.00 0.00 O ATOM 0 H SER A 24 -7.955 4.262 0.211 1.00 0.00 H new ATOM 0 HA SER A 24 -5.355 4.994 -0.704 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.221 6.143 1.415 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.731 6.914 0.909 1.00 0.00 H new ATOM 0 HG SER A 24 -7.572 7.714 -0.254 1.00 0.00 H new ATOM 334 N CYS A 25 -5.625 3.565 2.203 1.00 0.00 N ATOM 335 CA CYS A 25 -4.876 3.007 3.324 1.00 0.00 C ATOM 336 C CYS A 25 -3.706 2.163 2.830 1.00 0.00 C ATOM 337 O CYS A 25 -2.568 2.345 3.264 1.00 0.00 O ATOM 338 CB CYS A 25 -5.795 2.161 4.207 1.00 0.00 C ATOM 339 SG CYS A 25 -6.675 3.103 5.474 1.00 0.00 S ATOM 0 H CYS A 25 -6.602 3.276 2.163 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.480 3.834 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.524 1.655 3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.202 1.386 4.692 1.00 0.00 H new ATOM 0 HG CYS A 25 -7.427 2.301 6.167 1.00 0.00 H new ATOM 345 N LEU A 26 -3.993 1.239 1.920 1.00 0.00 N ATOM 346 CA LEU A 26 -2.965 0.364 1.367 1.00 0.00 C ATOM 347 C LEU A 26 -1.975 1.156 0.518 1.00 0.00 C ATOM 348 O LEU A 26 -0.777 1.174 0.799 1.00 0.00 O ATOM 349 CB LEU A 26 -3.606 -0.741 0.526 1.00 0.00 C ATOM 350 CG LEU A 26 -2.662 -1.519 -0.392 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.755 -2.428 0.422 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.453 -2.326 -1.411 1.00 0.00 C ATOM 0 H LEU A 26 -4.929 1.076 1.549 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.423 -0.089 2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.090 -1.448 1.200 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.390 -0.296 -0.086 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.039 -0.804 -0.929 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.090 -2.973 -0.248 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.162 -1.827 1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.362 -3.136 0.987 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.765 -2.873 -2.055 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.102 -3.031 -0.892 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.060 -1.653 -2.017 1.00 0.00 H new ATOM 364 N SER A 27 -2.486 1.812 -0.519 1.00 0.00 N ATOM 365 CA SER A 27 -1.647 2.605 -1.410 1.00 0.00 C ATOM 366 C SER A 27 -0.812 3.609 -0.619 1.00 0.00 C ATOM 367 O SER A 27 0.416 3.619 -0.707 1.00 0.00 O ATOM 368 CB SER A 27 -2.510 3.340 -2.438 1.00 0.00 C ATOM 369 OG SER A 27 -3.633 3.944 -1.822 1.00 0.00 O ATOM 0 H SER A 27 -3.476 1.810 -0.763 1.00 0.00 H new ATOM 0 HA SER A 27 -0.971 1.927 -1.932 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.913 4.102 -2.940 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.844 2.640 -3.204 1.00 0.00 H new ATOM 0 HG SER A 27 -4.390 3.322 -1.839 1.00 0.00 H new ATOM 375 N LYS A 28 -1.488 4.452 0.153 1.00 0.00 N ATOM 376 CA LYS A 28 -0.812 5.460 0.961 1.00 0.00 C ATOM 377 C LYS A 28 0.179 4.812 1.923 1.00 0.00 C ATOM 378 O LYS A 28 1.000 5.493 2.537 1.00 0.00 O ATOM 379 CB LYS A 28 -1.835 6.285 1.746 1.00 0.00 C ATOM 380 CG LYS A 28 -1.261 7.559 2.340 1.00 0.00 C ATOM 381 CD LYS A 28 -2.213 8.183 3.347 1.00 0.00 C ATOM 382 CE LYS A 28 -1.978 7.639 4.748 1.00 0.00 C ATOM 383 NZ LYS A 28 -2.452 8.583 5.797 1.00 0.00 N ATOM 0 H LYS A 28 -2.505 4.457 0.236 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.262 6.118 0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.664 6.543 1.087 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.245 5.672 2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.310 7.339 2.825 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.055 8.273 1.542 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.083 9.265 3.349 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.242 7.986 3.047 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.494 6.685 4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.915 7.445 4.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.274 8.175 6.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.942 9.485 5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.472 8.749 5.679 1.00 0.00 H new ATOM 397 N HIS A 29 0.097 3.491 2.048 1.00 0.00 N ATOM 398 CA HIS A 29 0.988 2.750 2.934 1.00 0.00 C ATOM 399 C HIS A 29 2.169 2.174 2.159 1.00 0.00 C ATOM 400 O HIS A 29 3.292 2.137 2.660 1.00 0.00 O ATOM 401 CB HIS A 29 0.226 1.625 3.635 1.00 0.00 C ATOM 402 CG HIS A 29 1.085 0.451 3.990 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.444 0.146 5.286 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.655 -0.497 3.210 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.199 -0.938 5.288 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.342 -1.348 4.040 1.00 0.00 N ATOM 0 H HIS A 29 -0.577 2.912 1.547 1.00 0.00 H new ATOM 0 HA HIS A 29 1.371 3.442 3.684 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.231 2.018 4.543 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.585 1.289 2.989 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.169 0.675 6.114 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.583 -0.570 2.135 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.627 -1.409 6.161 1.00 0.00 H new ATOM 414 N GLN A 30 1.906 1.727 0.935 1.00 0.00 N ATOM 415 CA GLN A 30 2.948 1.152 0.092 1.00 0.00 C ATOM 416 C GLN A 30 4.127 2.110 -0.046 1.00 0.00 C ATOM 417 O GLN A 30 5.279 1.684 -0.118 1.00 0.00 O ATOM 418 CB GLN A 30 2.386 0.814 -1.290 1.00 0.00 C ATOM 419 CG GLN A 30 1.416 -0.356 -1.283 1.00 0.00 C ATOM 420 CD GLN A 30 2.107 -1.689 -1.497 1.00 0.00 C ATOM 421 OE1 GLN A 30 3.264 -1.741 -1.915 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.400 -2.775 -1.209 1.00 0.00 N ATOM 0 H GLN A 30 0.981 1.752 0.505 1.00 0.00 H new ATOM 0 HA GLN A 30 3.301 0.237 0.567 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.880 1.692 -1.692 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.212 0.586 -1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.883 -0.376 -0.332 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.669 -0.209 -2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.444 -2.685 -0.865 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.813 -3.700 -1.332 1.00 0.00 H new ATOM 431 N ARG A 31 3.830 3.405 -0.081 1.00 0.00 N ATOM 432 CA ARG A 31 4.866 4.422 -0.212 1.00 0.00 C ATOM 433 C ARG A 31 5.977 4.201 0.810 1.00 0.00 C ATOM 434 O ARG A 31 7.104 4.663 0.626 1.00 0.00 O ATOM 435 CB ARG A 31 4.265 5.818 -0.034 1.00 0.00 C ATOM 436 CG ARG A 31 3.392 5.952 1.203 1.00 0.00 C ATOM 437 CD ARG A 31 3.432 7.365 1.763 1.00 0.00 C ATOM 438 NE ARG A 31 4.789 7.778 2.110 1.00 0.00 N ATOM 439 CZ ARG A 31 5.082 8.953 2.657 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.119 9.825 2.918 1.00 0.00 N ATOM 441 NH2 ARG A 31 6.342 9.256 2.944 1.00 0.00 N ATOM 0 H ARG A 31 2.881 3.774 -0.021 1.00 0.00 H new ATOM 0 HA ARG A 31 5.294 4.342 -1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.073 6.548 0.021 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.672 6.064 -0.915 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.364 5.687 0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.728 5.248 1.965 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.019 8.057 1.030 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.798 7.422 2.648 1.00 0.00 H new ATOM 0 HE ARG A 31 5.553 7.129 1.922 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.150 9.595 2.699 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.347 10.726 3.338 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.086 8.587 2.745 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.567 10.158 3.364 1.00 0.00 H new ATOM 455 N ILE A 32 5.652 3.494 1.887 1.00 0.00 N ATOM 456 CA ILE A 32 6.622 3.212 2.937 1.00 0.00 C ATOM 457 C ILE A 32 7.727 2.290 2.431 1.00 0.00 C ATOM 458 O ILE A 32 8.880 2.399 2.849 1.00 0.00 O ATOM 459 CB ILE A 32 5.952 2.566 4.164 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.691 1.081 3.907 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.655 3.287 4.500 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.026 0.375 5.068 1.00 0.00 C ATOM 0 H ILE A 32 4.724 3.106 2.055 1.00 0.00 H new ATOM 0 HA ILE A 32 7.055 4.168 3.231 1.00 0.00 H new ATOM 0 HB ILE A 32 6.626 2.655 5.016 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.063 0.979 3.022 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.637 0.587 3.685 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.193 2.819 5.369 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.867 4.333 4.721 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.974 3.226 3.651 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.871 -0.674 4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.663 0.446 5.950 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.064 0.844 5.276 1.00 0.00 H new ATOM 474 N HIS A 33 7.367 1.383 1.529 1.00 0.00 N ATOM 475 CA HIS A 33 8.328 0.443 0.964 1.00 0.00 C ATOM 476 C HIS A 33 8.955 1.006 -0.309 1.00 0.00 C ATOM 477 O HIS A 33 10.166 0.917 -0.508 1.00 0.00 O ATOM 478 CB HIS A 33 7.650 -0.894 0.664 1.00 0.00 C ATOM 479 CG HIS A 33 6.931 -1.478 1.841 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.574 -1.872 2.995 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.617 -1.733 2.038 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.686 -2.346 3.851 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.490 -2.272 3.294 1.00 0.00 N ATOM 0 H HIS A 33 6.417 1.279 1.174 1.00 0.00 H new ATOM 0 HA HIS A 33 9.118 0.284 1.698 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.942 -0.758 -0.153 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.402 -1.604 0.319 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.817 -1.547 1.337 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.901 -2.729 4.838 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.615 -2.567 3.727 1.00 0.00 H new