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 138:sc= -3.79! USER MOD Set 1.2: A 16 CYS SG : rot -65:sc= -1.99 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.79 X(o=-18,f=-18) USER MOD Set 1.4: A 30 GLN : amide:sc= -4.85! C(o=-18!,f=-18!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -3.25! C(o=-18!,f=-20!) USER MOD Single : A 14 ASN : amide:sc= -0.258 X(o=-0.26,f=-0.26) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0355 K(o=-0.036,f=-2.8!) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0653 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.202) USER MOD ----------------------------------------------------------------- ATOM 110 N PRO A 10 -9.466 -8.563 -0.302 1.00 0.00 N ATOM 111 CA PRO A 10 -8.996 -7.437 0.511 1.00 0.00 C ATOM 112 C PRO A 10 -7.709 -6.826 -0.034 1.00 0.00 C ATOM 113 O PRO A 10 -7.000 -7.449 -0.824 1.00 0.00 O ATOM 114 CB PRO A 10 -8.749 -8.068 1.883 1.00 0.00 C ATOM 115 CG PRO A 10 -8.485 -9.506 1.597 1.00 0.00 C ATOM 116 CD PRO A 10 -9.325 -9.851 0.398 1.00 0.00 C ATOM 0 HA PRO A 10 -9.715 -6.618 0.527 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -7.901 -7.602 2.386 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.613 -7.946 2.536 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.428 -9.676 1.394 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.750 -10.129 2.451 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.841 -10.599 -0.230 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.293 -10.258 0.689 1.00 0.00 H new ATOM 124 N LEU A 11 -7.413 -5.603 0.394 1.00 0.00 N ATOM 125 CA LEU A 11 -6.211 -4.908 -0.051 1.00 0.00 C ATOM 126 C LEU A 11 -5.093 -5.041 0.978 1.00 0.00 C ATOM 127 O LEU A 11 -5.089 -4.353 1.999 1.00 0.00 O ATOM 128 CB LEU A 11 -6.516 -3.430 -0.302 1.00 0.00 C ATOM 129 CG LEU A 11 -7.801 -3.131 -1.075 1.00 0.00 C ATOM 130 CD1 LEU A 11 -7.905 -1.646 -1.383 1.00 0.00 C ATOM 131 CD2 LEU A 11 -7.854 -3.950 -2.357 1.00 0.00 C ATOM 0 H LEU A 11 -7.989 -5.073 1.048 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.879 -5.367 -0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.569 -2.922 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.678 -2.994 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.651 -3.412 -0.453 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.826 -1.452 -1.933 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.914 -1.081 -0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.050 -1.339 -1.986 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.775 -3.725 -2.895 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.998 -3.701 -2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.827 -5.012 -2.112 1.00 0.00 H new ATOM 143 N VAL A 12 -4.143 -5.929 0.701 1.00 0.00 N ATOM 144 CA VAL A 12 -3.017 -6.150 1.601 1.00 0.00 C ATOM 145 C VAL A 12 -1.695 -5.815 0.920 1.00 0.00 C ATOM 146 O VAL A 12 -1.535 -6.020 -0.283 1.00 0.00 O ATOM 147 CB VAL A 12 -2.972 -7.608 2.096 1.00 0.00 C ATOM 148 CG1 VAL A 12 -3.387 -8.562 0.986 1.00 0.00 C ATOM 149 CG2 VAL A 12 -1.584 -7.951 2.614 1.00 0.00 C ATOM 0 H VAL A 12 -4.131 -6.507 -0.139 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.160 -5.488 2.455 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.679 -7.717 2.918 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.349 -9.587 1.354 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.403 -8.329 0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.707 -8.455 0.141 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.570 -8.985 2.960 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.856 -7.826 1.813 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.330 -7.288 3.441 1.00 0.00 H new ATOM 159 N CYS A 13 -0.750 -5.299 1.698 1.00 0.00 N ATOM 160 CA CYS A 13 0.560 -4.934 1.171 1.00 0.00 C ATOM 161 C CYS A 13 1.369 -6.179 0.816 1.00 0.00 C ATOM 162 O CYS A 13 1.792 -6.928 1.695 1.00 0.00 O ATOM 163 CB CYS A 13 1.326 -4.089 2.190 1.00 0.00 C ATOM 164 SG CYS A 13 2.843 -3.324 1.532 1.00 0.00 S ATOM 0 H CYS A 13 -0.867 -5.124 2.696 1.00 0.00 H new ATOM 0 HA CYS A 13 0.409 -4.349 0.264 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.668 -3.304 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.588 -4.716 3.042 1.00 0.00 H new ATOM 0 HG CYS A 13 2.938 -2.103 1.969 1.00 0.00 H new ATOM 169 N ASN A 14 1.580 -6.391 -0.479 1.00 0.00 N ATOM 170 CA ASN A 14 2.337 -7.544 -0.951 1.00 0.00 C ATOM 171 C ASN A 14 3.812 -7.413 -0.585 1.00 0.00 C ATOM 172 O ASN A 14 4.611 -8.310 -0.854 1.00 0.00 O ATOM 173 CB ASN A 14 2.188 -7.693 -2.467 1.00 0.00 C ATOM 174 CG ASN A 14 0.820 -7.259 -2.958 1.00 0.00 C ATOM 175 OD1 ASN A 14 -0.201 -7.823 -2.564 1.00 0.00 O ATOM 176 ND2 ASN A 14 0.795 -6.253 -3.824 1.00 0.00 N ATOM 0 H ASN A 14 1.237 -5.779 -1.220 1.00 0.00 H new ATOM 0 HA ASN A 14 1.937 -8.433 -0.464 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.955 -7.100 -2.965 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.358 -8.733 -2.746 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.096 -5.918 -4.191 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.667 -5.815 -4.123 1.00 0.00 H new ATOM 183 N GLU A 15 4.166 -6.289 0.031 1.00 0.00 N ATOM 184 CA GLU A 15 5.545 -6.041 0.434 1.00 0.00 C ATOM 185 C GLU A 15 5.787 -6.514 1.865 1.00 0.00 C ATOM 186 O GLU A 15 6.818 -7.118 2.165 1.00 0.00 O ATOM 187 CB GLU A 15 5.875 -4.552 0.315 1.00 0.00 C ATOM 188 CG GLU A 15 5.575 -3.970 -1.056 1.00 0.00 C ATOM 189 CD GLU A 15 6.756 -4.067 -2.002 1.00 0.00 C ATOM 190 OE1 GLU A 15 7.341 -5.165 -2.109 1.00 0.00 O ATOM 191 OE2 GLU A 15 7.096 -3.045 -2.634 1.00 0.00 O ATOM 0 H GLU A 15 3.517 -5.537 0.262 1.00 0.00 H new ATOM 0 HA GLU A 15 6.198 -6.605 -0.232 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.308 -4.002 1.066 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.931 -4.403 0.540 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.723 -4.493 -1.490 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.286 -2.925 -0.948 1.00 0.00 H new ATOM 198 N CYS A 16 4.831 -6.235 2.744 1.00 0.00 N ATOM 199 CA CYS A 16 4.939 -6.630 4.143 1.00 0.00 C ATOM 200 C CYS A 16 3.824 -7.600 4.522 1.00 0.00 C ATOM 201 O CYS A 16 4.027 -8.515 5.320 1.00 0.00 O ATOM 202 CB CYS A 16 4.886 -5.397 5.048 1.00 0.00 C ATOM 203 SG CYS A 16 3.308 -4.489 4.976 1.00 0.00 S ATOM 0 H CYS A 16 3.972 -5.736 2.512 1.00 0.00 H new ATOM 0 HA CYS A 16 5.896 -7.133 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.068 -5.707 6.077 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.695 -4.721 4.771 1.00 0.00 H new ATOM 0 HG CYS A 16 3.150 -3.986 3.788 1.00 0.00 H new ATOM 208 N GLY A 17 2.645 -7.394 3.943 1.00 0.00 N ATOM 209 CA GLY A 17 1.515 -8.258 4.232 1.00 0.00 C ATOM 210 C GLY A 17 0.538 -7.629 5.205 1.00 0.00 C ATOM 211 O GLY A 17 0.036 -8.295 6.111 1.00 0.00 O ATOM 0 H GLY A 17 2.452 -6.644 3.279 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.996 -8.495 3.303 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.878 -9.200 4.644 1.00 0.00 H new ATOM 215 N LYS A 18 0.267 -6.342 5.020 1.00 0.00 N ATOM 216 CA LYS A 18 -0.656 -5.621 5.888 1.00 0.00 C ATOM 217 C LYS A 18 -1.976 -5.350 5.173 1.00 0.00 C ATOM 218 O LYS A 18 -2.011 -4.669 4.148 1.00 0.00 O ATOM 219 CB LYS A 18 -0.032 -4.302 6.348 1.00 0.00 C ATOM 220 CG LYS A 18 -0.597 -3.786 7.660 1.00 0.00 C ATOM 221 CD LYS A 18 -0.008 -2.434 8.027 1.00 0.00 C ATOM 222 CE LYS A 18 1.443 -2.558 8.464 1.00 0.00 C ATOM 223 NZ LYS A 18 1.560 -2.923 9.903 1.00 0.00 N ATOM 0 H LYS A 18 0.674 -5.776 4.276 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.857 -6.244 6.760 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.044 -4.437 6.454 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.185 -3.549 5.575 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.681 -3.703 7.583 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.388 -4.503 8.454 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.075 -1.762 7.171 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.594 -1.987 8.830 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.942 -3.313 7.856 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.958 -1.614 8.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.565 -2.998 10.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.106 -2.190 10.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.091 -3.836 10.069 1.00 0.00 H new ATOM 237 N THR A 19 -3.062 -5.886 5.722 1.00 0.00 N ATOM 238 CA THR A 19 -4.384 -5.701 5.137 1.00 0.00 C ATOM 239 C THR A 19 -4.987 -4.363 5.551 1.00 0.00 C ATOM 240 O THR A 19 -4.792 -3.905 6.677 1.00 0.00 O ATOM 241 CB THR A 19 -5.344 -6.833 5.549 1.00 0.00 C ATOM 242 OG1 THR A 19 -5.473 -6.871 6.975 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.844 -8.178 5.045 1.00 0.00 C ATOM 0 H THR A 19 -3.052 -6.452 6.571 1.00 0.00 H new ATOM 0 HA THR A 19 -4.256 -5.719 4.055 1.00 0.00 H new ATOM 0 HB THR A 19 -6.318 -6.634 5.101 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.086 -7.592 7.229 1.00 0.00 H new ATOM 0 HG21 THR A 19 -5.539 -8.961 5.348 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.774 -8.156 3.957 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.860 -8.382 5.467 1.00 0.00 H new ATOM 251 N PHE A 20 -5.720 -3.741 4.634 1.00 0.00 N ATOM 252 CA PHE A 20 -6.351 -2.454 4.904 1.00 0.00 C ATOM 253 C PHE A 20 -7.834 -2.491 4.547 1.00 0.00 C ATOM 254 O PHE A 20 -8.316 -3.452 3.947 1.00 0.00 O ATOM 255 CB PHE A 20 -5.652 -1.344 4.116 1.00 0.00 C ATOM 256 CG PHE A 20 -4.223 -1.128 4.524 1.00 0.00 C ATOM 257 CD1 PHE A 20 -3.233 -2.008 4.118 1.00 0.00 C ATOM 258 CD2 PHE A 20 -3.870 -0.046 5.314 1.00 0.00 C ATOM 259 CE1 PHE A 20 -1.916 -1.812 4.492 1.00 0.00 C ATOM 260 CE2 PHE A 20 -2.555 0.155 5.690 1.00 0.00 C ATOM 261 CZ PHE A 20 -1.577 -0.730 5.279 1.00 0.00 C ATOM 0 H PHE A 20 -5.892 -4.107 3.698 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.257 -2.247 5.970 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.685 -1.587 3.054 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.204 -0.413 4.248 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.493 -2.857 3.503 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.631 0.648 5.640 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.153 -2.505 4.169 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.292 1.003 6.305 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.549 -0.576 5.573 1.00 0.00 H new ATOM 271 N ARG A 21 -8.552 -1.436 4.920 1.00 0.00 N ATOM 272 CA ARG A 21 -9.981 -1.347 4.641 1.00 0.00 C ATOM 273 C ARG A 21 -10.231 -0.673 3.295 1.00 0.00 C ATOM 274 O ARG A 21 -10.964 -1.196 2.456 1.00 0.00 O ATOM 275 CB ARG A 21 -10.692 -0.572 5.752 1.00 0.00 C ATOM 276 CG ARG A 21 -11.112 -1.440 6.927 1.00 0.00 C ATOM 277 CD ARG A 21 -11.757 -0.612 8.027 1.00 0.00 C ATOM 278 NE ARG A 21 -10.783 0.215 8.733 1.00 0.00 N ATOM 279 CZ ARG A 21 -10.047 -0.222 9.750 1.00 0.00 C ATOM 280 NH1 ARG A 21 -10.175 -1.470 10.177 1.00 0.00 N ATOM 281 NH2 ARG A 21 -9.182 0.592 10.341 1.00 0.00 N ATOM 0 H ARG A 21 -8.168 -0.632 5.416 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.382 -2.360 4.601 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.033 0.218 6.112 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.575 -0.086 5.337 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.812 -2.203 6.586 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.242 -1.962 7.325 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.529 0.026 7.595 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.252 -1.275 8.737 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.661 1.181 8.429 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.840 -2.098 9.725 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.609 -1.803 10.958 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.082 1.553 10.015 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.617 0.257 11.121 1.00 0.00 H new ATOM 295 N GLN A 22 -9.617 0.489 3.098 1.00 0.00 N ATOM 296 CA GLN A 22 -9.775 1.235 1.855 1.00 0.00 C ATOM 297 C GLN A 22 -8.522 1.127 0.993 1.00 0.00 C ATOM 298 O GLN A 22 -7.484 0.645 1.447 1.00 0.00 O ATOM 299 CB GLN A 22 -10.080 2.704 2.152 1.00 0.00 C ATOM 300 CG GLN A 22 -11.310 2.907 3.021 1.00 0.00 C ATOM 301 CD GLN A 22 -12.599 2.888 2.222 1.00 0.00 C ATOM 302 OE1 GLN A 22 -12.740 2.122 1.269 1.00 0.00 O ATOM 303 NE2 GLN A 22 -13.547 3.733 2.608 1.00 0.00 N ATOM 0 H GLN A 22 -9.006 0.934 3.783 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.611 0.803 1.305 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.218 3.152 2.646 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.219 3.235 1.210 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.346 2.126 3.781 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.226 3.859 3.546 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.387 4.350 3.404 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -14.436 3.765 2.109 1.00 0.00 H new ATOM 312 N SER A 23 -8.626 1.579 -0.253 1.00 0.00 N ATOM 313 CA SER A 23 -7.502 1.530 -1.180 1.00 0.00 C ATOM 314 C SER A 23 -6.482 2.618 -0.857 1.00 0.00 C ATOM 315 O SER A 23 -5.274 2.387 -0.906 1.00 0.00 O ATOM 316 CB SER A 23 -7.994 1.688 -2.620 1.00 0.00 C ATOM 317 OG SER A 23 -8.334 3.035 -2.898 1.00 0.00 O ATOM 0 H SER A 23 -9.477 1.983 -0.643 1.00 0.00 H new ATOM 0 HA SER A 23 -7.018 0.559 -1.073 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.219 1.355 -3.311 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.862 1.049 -2.783 1.00 0.00 H new ATOM 0 HG SER A 23 -8.644 3.110 -3.825 1.00 0.00 H new ATOM 323 N SER A 24 -6.979 3.806 -0.525 1.00 0.00 N ATOM 324 CA SER A 24 -6.113 4.932 -0.197 1.00 0.00 C ATOM 325 C SER A 24 -5.224 4.604 0.998 1.00 0.00 C ATOM 326 O SER A 24 -4.050 4.974 1.033 1.00 0.00 O ATOM 327 CB SER A 24 -6.951 6.176 0.103 1.00 0.00 C ATOM 328 OG SER A 24 -7.776 6.514 -0.999 1.00 0.00 O ATOM 0 H SER A 24 -7.977 4.013 -0.476 1.00 0.00 H new ATOM 0 HA SER A 24 -5.475 5.131 -1.058 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.569 5.998 0.983 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.294 7.013 0.339 1.00 0.00 H new ATOM 0 HG SER A 24 -8.303 7.311 -0.781 1.00 0.00 H new ATOM 334 N CYS A 25 -5.792 3.907 1.976 1.00 0.00 N ATOM 335 CA CYS A 25 -5.052 3.528 3.175 1.00 0.00 C ATOM 336 C CYS A 25 -3.837 2.678 2.818 1.00 0.00 C ATOM 337 O CYS A 25 -2.703 3.029 3.145 1.00 0.00 O ATOM 338 CB CYS A 25 -5.960 2.763 4.139 1.00 0.00 C ATOM 339 SG CYS A 25 -7.286 3.762 4.855 1.00 0.00 S ATOM 0 H CYS A 25 -6.762 3.593 1.962 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.704 4.440 3.661 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.401 1.917 3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.352 2.353 4.946 1.00 0.00 H new ATOM 0 HG CYS A 25 -8.000 3.026 5.654 1.00 0.00 H new ATOM 345 N LEU A 26 -4.082 1.557 2.147 1.00 0.00 N ATOM 346 CA LEU A 26 -3.008 0.655 1.747 1.00 0.00 C ATOM 347 C LEU A 26 -1.988 1.377 0.872 1.00 0.00 C ATOM 348 O LEU A 26 -0.780 1.231 1.061 1.00 0.00 O ATOM 349 CB LEU A 26 -3.580 -0.548 0.996 1.00 0.00 C ATOM 350 CG LEU A 26 -2.562 -1.448 0.294 1.00 0.00 C ATOM 351 CD1 LEU A 26 -1.486 -1.898 1.270 1.00 0.00 C ATOM 352 CD2 LEU A 26 -3.254 -2.649 -0.333 1.00 0.00 C ATOM 0 H LEU A 26 -5.015 1.252 1.869 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.504 0.307 2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.146 -1.156 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.287 -0.183 0.251 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.085 -0.874 -0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.770 -2.537 0.753 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.970 -1.025 1.670 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.946 -2.454 2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.514 -3.278 -0.828 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.758 -3.224 0.443 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.986 -2.306 -1.064 1.00 0.00 H new ATOM 364 N SER A 27 -2.482 2.158 -0.083 1.00 0.00 N ATOM 365 CA SER A 27 -1.614 2.902 -0.987 1.00 0.00 C ATOM 366 C SER A 27 -0.713 3.858 -0.212 1.00 0.00 C ATOM 367 O SER A 27 0.513 3.765 -0.277 1.00 0.00 O ATOM 368 CB SER A 27 -2.449 3.682 -2.004 1.00 0.00 C ATOM 369 OG SER A 27 -2.871 2.846 -3.067 1.00 0.00 O ATOM 0 H SER A 27 -3.479 2.292 -0.251 1.00 0.00 H new ATOM 0 HA SER A 27 -0.985 2.187 -1.517 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.319 4.114 -1.510 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.863 4.511 -2.400 1.00 0.00 H new ATOM 0 HG SER A 27 -3.404 3.368 -3.702 1.00 0.00 H new ATOM 375 N LYS A 28 -1.329 4.778 0.523 1.00 0.00 N ATOM 376 CA LYS A 28 -0.586 5.751 1.313 1.00 0.00 C ATOM 377 C LYS A 28 0.415 5.057 2.231 1.00 0.00 C ATOM 378 O LYS A 28 1.325 5.690 2.767 1.00 0.00 O ATOM 379 CB LYS A 28 -1.547 6.606 2.142 1.00 0.00 C ATOM 380 CG LYS A 28 -2.376 7.569 1.311 1.00 0.00 C ATOM 381 CD LYS A 28 -2.726 8.824 2.093 1.00 0.00 C ATOM 382 CE LYS A 28 -3.782 8.544 3.152 1.00 0.00 C ATOM 383 NZ LYS A 28 -5.131 8.351 2.552 1.00 0.00 N ATOM 0 H LYS A 28 -2.343 4.870 0.587 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.036 6.395 0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.217 5.950 2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.974 7.173 2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.824 7.842 0.411 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.292 7.075 0.986 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.829 9.220 2.568 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.089 9.591 1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.504 7.653 3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.815 9.372 3.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.859 8.500 3.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.268 9.034 1.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.209 7.384 2.177 1.00 0.00 H new ATOM 397 N HIS A 29 0.241 3.751 2.408 1.00 0.00 N ATOM 398 CA HIS A 29 1.131 2.970 3.260 1.00 0.00 C ATOM 399 C HIS A 29 2.240 2.321 2.437 1.00 0.00 C ATOM 400 O HIS A 29 3.371 2.183 2.903 1.00 0.00 O ATOM 401 CB HIS A 29 0.342 1.896 4.010 1.00 0.00 C ATOM 402 CG HIS A 29 1.151 0.682 4.345 1.00 0.00 C ATOM 403 ND1 HIS A 29 1.656 0.439 5.605 1.00 0.00 N ATOM 404 CD2 HIS A 29 1.541 -0.362 3.577 1.00 0.00 C ATOM 405 CE1 HIS A 29 2.324 -0.702 5.597 1.00 0.00 C ATOM 406 NE2 HIS A 29 2.269 -1.208 4.378 1.00 0.00 N ATOM 0 H HIS A 29 -0.508 3.212 1.973 1.00 0.00 H new ATOM 0 HA HIS A 29 1.587 3.646 3.983 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.053 2.324 4.931 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.514 1.596 3.405 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.321 -0.504 2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.829 -1.145 6.443 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.697 -2.084 4.080 1.00 0.00 H new ATOM 414 N GLN A 30 1.907 1.924 1.213 1.00 0.00 N ATOM 415 CA GLN A 30 2.875 1.288 0.327 1.00 0.00 C ATOM 416 C GLN A 30 4.066 2.207 0.073 1.00 0.00 C ATOM 417 O GLN A 30 5.203 1.748 -0.040 1.00 0.00 O ATOM 418 CB GLN A 30 2.214 0.913 -1.000 1.00 0.00 C ATOM 419 CG GLN A 30 1.383 -0.358 -0.927 1.00 0.00 C ATOM 420 CD GLN A 30 2.214 -1.611 -1.125 1.00 0.00 C ATOM 421 OE1 GLN A 30 3.417 -1.538 -1.377 1.00 0.00 O ATOM 422 NE2 GLN A 30 1.575 -2.769 -1.012 1.00 0.00 N ATOM 0 H GLN A 30 0.975 2.031 0.813 1.00 0.00 H new ATOM 0 HA GLN A 30 3.235 0.382 0.814 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.577 1.736 -1.325 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.986 0.789 -1.759 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.884 -0.406 0.041 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.602 -0.321 -1.686 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.577 -2.782 -0.802 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.082 -3.645 -1.135 1.00 0.00 H new ATOM 431 N ARG A 31 3.797 3.505 -0.016 1.00 0.00 N ATOM 432 CA ARG A 31 4.846 4.488 -0.258 1.00 0.00 C ATOM 433 C ARG A 31 6.003 4.301 0.719 1.00 0.00 C ATOM 434 O ARG A 31 7.117 4.764 0.474 1.00 0.00 O ATOM 435 CB ARG A 31 4.285 5.906 -0.136 1.00 0.00 C ATOM 436 CG ARG A 31 3.481 6.135 1.133 1.00 0.00 C ATOM 437 CD ARG A 31 3.572 7.580 1.597 1.00 0.00 C ATOM 438 NE ARG A 31 4.911 7.920 2.070 1.00 0.00 N ATOM 439 CZ ARG A 31 5.355 7.635 3.289 1.00 0.00 C ATOM 440 NH1 ARG A 31 4.569 7.008 4.154 1.00 0.00 N ATOM 441 NH2 ARG A 31 6.586 7.977 3.645 1.00 0.00 N ATOM 0 H ARG A 31 2.861 3.901 0.076 1.00 0.00 H new ATOM 0 HA ARG A 31 5.221 4.339 -1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.110 6.618 -0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.653 6.113 -0.999 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.438 5.874 0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.846 5.475 1.920 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.299 8.242 0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.851 7.750 2.397 1.00 0.00 H new ATOM 0 HE ARG A 31 5.540 8.403 1.429 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.622 6.744 3.884 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.912 6.790 5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.193 8.460 2.982 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.926 7.758 4.581 1.00 0.00 H new ATOM 455 N ILE A 32 5.729 3.621 1.828 1.00 0.00 N ATOM 456 CA ILE A 32 6.747 3.373 2.842 1.00 0.00 C ATOM 457 C ILE A 32 7.819 2.420 2.323 1.00 0.00 C ATOM 458 O ILE A 32 8.989 2.526 2.690 1.00 0.00 O ATOM 459 CB ILE A 32 6.131 2.786 4.125 1.00 0.00 C ATOM 460 CG1 ILE A 32 5.829 1.298 3.937 1.00 0.00 C ATOM 461 CG2 ILE A 32 4.867 3.545 4.502 1.00 0.00 C ATOM 462 CD1 ILE A 32 5.041 0.692 5.078 1.00 0.00 C ATOM 0 H ILE A 32 4.812 3.232 2.047 1.00 0.00 H new ATOM 0 HA ILE A 32 7.202 4.336 3.075 1.00 0.00 H new ATOM 0 HB ILE A 32 6.850 2.892 4.937 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.272 1.163 3.010 1.00 0.00 H new ATOM 0 HG13 ILE A 32 6.768 0.756 3.827 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.444 3.118 5.411 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.110 4.594 4.673 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.141 3.468 3.693 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.863 -0.364 4.877 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.605 0.795 6.005 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.086 1.208 5.175 1.00 0.00 H new ATOM 474 N HIS A 33 7.411 1.490 1.466 1.00 0.00 N ATOM 475 CA HIS A 33 8.337 0.519 0.894 1.00 0.00 C ATOM 476 C HIS A 33 8.898 1.019 -0.434 1.00 0.00 C ATOM 477 O HIS A 33 10.096 0.908 -0.694 1.00 0.00 O ATOM 478 CB HIS A 33 7.638 -0.826 0.691 1.00 0.00 C ATOM 479 CG HIS A 33 6.893 -1.303 1.900 1.00 0.00 C ATOM 480 ND1 HIS A 33 7.522 -1.777 3.032 1.00 0.00 N ATOM 481 CD2 HIS A 33 5.565 -1.375 2.150 1.00 0.00 C ATOM 482 CE1 HIS A 33 6.612 -2.122 3.926 1.00 0.00 C ATOM 483 NE2 HIS A 33 5.417 -1.887 3.415 1.00 0.00 N ATOM 0 H HIS A 33 6.446 1.388 1.152 1.00 0.00 H new ATOM 0 HA HIS A 33 9.164 0.389 1.592 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.943 -0.742 -0.144 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.381 -1.574 0.414 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.531 -1.850 3.159 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.770 -1.084 1.479 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.811 -2.527 4.907 1.00 0.00 H new