USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 GLN : amide:sc= -2.57 K(o=-6.2,f=-9.7!) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -3.63 K(o=-6.2,f=-6.8!) USER MOD Set 2.1: A 15 CYS SG : rot 130:sc= 0.392 USER MOD Set 2.2: A 18 CYS SG : rot -45:sc= 0.335 USER MOD Set 2.3: A 20 LYS NZ :NH3+ 146:sc= -0.52 (180deg=-1.58!) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -3.08 K(o=-10,f=-12) USER MOD Set 2.5: A 35 HIS :FLIP no HE2:sc= -7.1! C(o=-11!,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.251 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.695 (180deg=-1.24) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -3.57! C(o=-3.6!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.231 -8.286 -7.598 1.00 0.00 N ATOM 125 CA PRO A 12 8.255 -7.551 -8.866 1.00 0.00 C ATOM 126 C PRO A 12 7.577 -6.189 -8.759 1.00 0.00 C ATOM 127 O PRO A 12 8.063 -5.198 -9.305 1.00 0.00 O ATOM 128 CB PRO A 12 7.477 -8.461 -9.819 1.00 0.00 C ATOM 129 CG PRO A 12 6.580 -9.257 -8.934 1.00 0.00 C ATOM 130 CD PRO A 12 7.334 -9.453 -7.648 1.00 0.00 C ATOM 0 HA PRO A 12 9.272 -7.338 -9.194 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.905 -7.880 -10.543 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.148 -9.106 -10.386 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.640 -8.734 -8.759 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.331 -10.215 -9.391 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.663 -9.482 -6.789 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.892 -10.389 -7.648 1.00 0.00 H new ATOM 138 N TYR A 13 6.453 -6.146 -8.052 1.00 0.00 N ATOM 139 CA TYR A 13 5.708 -4.906 -7.875 1.00 0.00 C ATOM 140 C TYR A 13 6.209 -4.138 -6.655 1.00 0.00 C ATOM 141 O TYR A 13 6.219 -4.662 -5.540 1.00 0.00 O ATOM 142 CB TYR A 13 4.214 -5.200 -7.729 1.00 0.00 C ATOM 143 CG TYR A 13 3.648 -6.033 -8.856 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.510 -5.506 -10.135 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.251 -7.347 -8.644 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.993 -6.263 -11.168 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.734 -8.112 -9.671 1.00 0.00 C ATOM 148 CZ TYR A 13 2.606 -7.565 -10.931 1.00 0.00 C ATOM 149 OH TYR A 13 2.091 -8.323 -11.958 1.00 0.00 O ATOM 0 H TYR A 13 6.038 -6.956 -7.592 1.00 0.00 H new ATOM 0 HA TYR A 13 5.865 -4.289 -8.759 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.045 -5.718 -6.785 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.670 -4.257 -7.677 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.812 -4.487 -10.324 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.348 -7.778 -7.659 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.892 -5.838 -12.156 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.432 -9.133 -9.489 1.00 0.00 H new ATOM 0 HH TYR A 13 1.869 -9.217 -11.625 1.00 0.00 H new ATOM 159 N ILE A 14 6.622 -2.895 -6.875 1.00 0.00 N ATOM 160 CA ILE A 14 7.121 -2.054 -5.794 1.00 0.00 C ATOM 161 C ILE A 14 6.770 -0.589 -6.030 1.00 0.00 C ATOM 162 O ILE A 14 7.308 0.053 -6.932 1.00 0.00 O ATOM 163 CB ILE A 14 8.648 -2.185 -5.639 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.026 -3.630 -5.305 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.155 -1.237 -4.562 1.00 0.00 C ATOM 166 CD1 ILE A 14 10.519 -3.860 -5.221 1.00 0.00 C ATOM 0 H ILE A 14 6.621 -2.448 -7.792 1.00 0.00 H new ATOM 0 HA ILE A 14 6.639 -2.398 -4.879 1.00 0.00 H new ATOM 0 HB ILE A 14 9.119 -1.915 -6.584 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.570 -3.906 -4.354 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.607 -4.291 -6.063 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.236 -1.342 -4.465 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.913 -0.211 -4.838 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.680 -1.479 -3.611 1.00 0.00 H new ATOM 0 HD11 ILE A 14 10.713 -4.905 -4.981 1.00 0.00 H new ATOM 0 HD12 ILE A 14 10.979 -3.616 -6.178 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.942 -3.225 -4.443 1.00 0.00 H new ATOM 178 N CYS A 15 5.864 -0.065 -5.210 1.00 0.00 N ATOM 179 CA CYS A 15 5.441 1.325 -5.327 1.00 0.00 C ATOM 180 C CYS A 15 6.642 2.266 -5.280 1.00 0.00 C ATOM 181 O CYS A 15 7.655 1.963 -4.652 1.00 0.00 O ATOM 182 CB CYS A 15 4.459 1.677 -4.208 1.00 0.00 C ATOM 183 SG CYS A 15 3.913 3.415 -4.216 1.00 0.00 S ATOM 0 H CYS A 15 5.409 -0.582 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 15 4.944 1.447 -6.289 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.584 1.032 -4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.926 1.459 -3.248 1.00 0.00 H new ATOM 0 HG CYS A 15 2.616 3.463 -4.146 1.00 0.00 H new ATOM 188 N ASN A 16 6.519 3.408 -5.949 1.00 0.00 N ATOM 189 CA ASN A 16 7.593 4.393 -5.984 1.00 0.00 C ATOM 190 C ASN A 16 7.237 5.617 -5.145 1.00 0.00 C ATOM 191 O ASN A 16 8.118 6.342 -4.683 1.00 0.00 O ATOM 192 CB ASN A 16 7.880 4.815 -7.426 1.00 0.00 C ATOM 193 CG ASN A 16 8.703 3.786 -8.177 1.00 0.00 C ATOM 194 OD1 ASN A 16 9.799 3.420 -7.751 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.177 3.314 -9.301 1.00 0.00 N ATOM 0 H ASN A 16 5.686 3.674 -6.474 1.00 0.00 H new ATOM 0 HA ASN A 16 8.487 3.933 -5.562 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.937 4.974 -7.949 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.409 5.768 -7.424 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.684 2.619 -9.849 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.265 3.646 -9.616 1.00 0.00 H new ATOM 202 N GLU A 17 5.941 5.839 -4.954 1.00 0.00 N ATOM 203 CA GLU A 17 5.469 6.975 -4.171 1.00 0.00 C ATOM 204 C GLU A 17 5.934 6.868 -2.721 1.00 0.00 C ATOM 205 O GLU A 17 6.550 7.790 -2.185 1.00 0.00 O ATOM 206 CB GLU A 17 3.942 7.060 -4.223 1.00 0.00 C ATOM 207 CG GLU A 17 3.390 7.246 -5.626 1.00 0.00 C ATOM 208 CD GLU A 17 4.002 8.436 -6.341 1.00 0.00 C ATOM 209 OE1 GLU A 17 5.102 8.282 -6.913 1.00 0.00 O ATOM 210 OE2 GLU A 17 3.383 9.520 -6.327 1.00 0.00 O ATOM 0 H GLU A 17 5.200 5.248 -5.330 1.00 0.00 H new ATOM 0 HA GLU A 17 5.891 7.882 -4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.521 6.151 -3.794 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.611 7.890 -3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.575 6.343 -6.208 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.309 7.375 -5.573 1.00 0.00 H new ATOM 217 N CYS A 18 5.635 5.737 -2.092 1.00 0.00 N ATOM 218 CA CYS A 18 6.020 5.508 -0.705 1.00 0.00 C ATOM 219 C CYS A 18 7.217 4.565 -0.622 1.00 0.00 C ATOM 220 O CYS A 18 8.180 4.830 0.096 1.00 0.00 O ATOM 221 CB CYS A 18 4.844 4.928 0.084 1.00 0.00 C ATOM 222 SG CYS A 18 4.223 3.343 -0.565 1.00 0.00 S ATOM 0 H CYS A 18 5.127 4.964 -2.521 1.00 0.00 H new ATOM 0 HA CYS A 18 6.303 6.466 -0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.149 4.789 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.029 5.652 0.086 1.00 0.00 H new ATOM 0 HG CYS A 18 4.127 3.412 -1.860 1.00 0.00 H new ATOM 227 N GLY A 19 7.148 3.463 -1.362 1.00 0.00 N ATOM 228 CA GLY A 19 8.231 2.497 -1.358 1.00 0.00 C ATOM 229 C GLY A 19 7.829 1.176 -0.733 1.00 0.00 C ATOM 230 O GLY A 19 8.532 0.648 0.129 1.00 0.00 O ATOM 0 H GLY A 19 6.361 3.222 -1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.563 2.325 -2.382 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.080 2.910 -0.813 1.00 0.00 H new ATOM 234 N LYS A 20 6.692 0.641 -1.166 1.00 0.00 N ATOM 235 CA LYS A 20 6.195 -0.627 -0.644 1.00 0.00 C ATOM 236 C LYS A 20 6.360 -1.741 -1.672 1.00 0.00 C ATOM 237 O LYS A 20 6.793 -1.499 -2.799 1.00 0.00 O ATOM 238 CB LYS A 20 4.723 -0.496 -0.248 1.00 0.00 C ATOM 239 CG LYS A 20 4.262 -1.556 0.738 1.00 0.00 C ATOM 240 CD LYS A 20 3.140 -1.043 1.624 1.00 0.00 C ATOM 241 CE LYS A 20 3.681 -0.287 2.828 1.00 0.00 C ATOM 242 NZ LYS A 20 3.959 1.140 2.507 1.00 0.00 N ATOM 0 H LYS A 20 6.097 1.066 -1.877 1.00 0.00 H new ATOM 0 HA LYS A 20 6.781 -0.883 0.239 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.559 0.490 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.107 -0.554 -1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.923 -2.437 0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.103 -1.868 1.358 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.488 -0.389 1.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.531 -1.881 1.963 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.961 -0.342 3.645 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.596 -0.766 3.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.763 1.728 3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.957 1.247 2.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.351 1.443 1.719 1.00 0.00 H new ATOM 256 N SER A 21 6.009 -2.961 -1.278 1.00 0.00 N ATOM 257 CA SER A 21 6.120 -4.112 -2.165 1.00 0.00 C ATOM 258 C SER A 21 4.899 -5.018 -2.036 1.00 0.00 C ATOM 259 O SER A 21 4.299 -5.121 -0.966 1.00 0.00 O ATOM 260 CB SER A 21 7.391 -4.904 -1.852 1.00 0.00 C ATOM 261 OG SER A 21 8.515 -4.046 -1.753 1.00 0.00 O ATOM 0 H SER A 21 5.645 -3.177 -0.350 1.00 0.00 H new ATOM 0 HA SER A 21 6.172 -3.745 -3.190 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.262 -5.449 -0.917 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.563 -5.645 -2.632 1.00 0.00 H new ATOM 0 HG SER A 21 9.314 -4.576 -1.551 1.00 0.00 H new ATOM 267 N PHE A 22 4.536 -5.671 -3.134 1.00 0.00 N ATOM 268 CA PHE A 22 3.385 -6.568 -3.146 1.00 0.00 C ATOM 269 C PHE A 22 3.675 -7.814 -3.978 1.00 0.00 C ATOM 270 O PHE A 22 4.616 -7.838 -4.771 1.00 0.00 O ATOM 271 CB PHE A 22 2.155 -5.846 -3.699 1.00 0.00 C ATOM 272 CG PHE A 22 1.782 -4.616 -2.921 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.389 -3.400 -3.190 1.00 0.00 C ATOM 274 CD2 PHE A 22 0.825 -4.676 -1.921 1.00 0.00 C ATOM 275 CE1 PHE A 22 2.048 -2.266 -2.477 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.479 -3.546 -1.205 1.00 0.00 C ATOM 277 CZ PHE A 22 1.092 -2.339 -1.483 1.00 0.00 C ATOM 0 H PHE A 22 5.022 -5.597 -4.028 1.00 0.00 H new ATOM 0 HA PHE A 22 3.185 -6.877 -2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.343 -5.567 -4.736 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.310 -6.535 -3.702 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.138 -3.337 -3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.344 -5.617 -1.699 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.529 -1.324 -2.697 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.270 -3.606 -0.429 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.824 -1.455 -0.924 1.00 0.00 H new ATOM 287 N ILE A 23 2.859 -8.846 -3.790 1.00 0.00 N ATOM 288 CA ILE A 23 3.027 -10.094 -4.523 1.00 0.00 C ATOM 289 C ILE A 23 2.047 -10.184 -5.688 1.00 0.00 C ATOM 290 O ILE A 23 2.362 -10.753 -6.733 1.00 0.00 O ATOM 291 CB ILE A 23 2.829 -11.316 -3.606 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.801 -11.258 -2.425 1.00 0.00 C ATOM 293 CG2 ILE A 23 3.020 -12.604 -4.392 1.00 0.00 C ATOM 294 CD1 ILE A 23 3.418 -12.170 -1.281 1.00 0.00 C ATOM 0 H ILE A 23 2.076 -8.842 -3.137 1.00 0.00 H new ATOM 0 HA ILE A 23 4.047 -10.099 -4.908 1.00 0.00 H new ATOM 0 HB ILE A 23 1.811 -11.298 -3.216 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.799 -11.525 -2.773 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.854 -10.233 -2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.877 -13.458 -3.731 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.293 -12.647 -5.203 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.028 -12.631 -4.807 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.151 -12.077 -0.480 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.434 -11.890 -0.906 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.393 -13.202 -1.631 1.00 0.00 H new ATOM 306 N GLN A 24 0.860 -9.616 -5.501 1.00 0.00 N ATOM 307 CA GLN A 24 -0.165 -9.631 -6.537 1.00 0.00 C ATOM 308 C GLN A 24 -0.250 -8.279 -7.238 1.00 0.00 C ATOM 309 O GLN A 24 -0.190 -7.230 -6.596 1.00 0.00 O ATOM 310 CB GLN A 24 -1.524 -9.992 -5.935 1.00 0.00 C ATOM 311 CG GLN A 24 -2.438 -10.734 -6.897 1.00 0.00 C ATOM 312 CD GLN A 24 -3.776 -11.086 -6.277 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.334 -10.314 -5.498 1.00 0.00 O ATOM 314 NE2 GLN A 24 -4.298 -12.257 -6.622 1.00 0.00 N ATOM 0 H GLN A 24 0.585 -9.140 -4.642 1.00 0.00 H new ATOM 0 HA GLN A 24 0.110 -10.386 -7.274 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.368 -10.607 -5.048 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.021 -9.079 -5.606 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.603 -10.120 -7.782 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.945 -11.647 -7.230 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.800 -12.866 -7.272 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.197 -12.548 -6.237 1.00 0.00 H new ATOM 323 N LYS A 25 -0.390 -8.311 -8.559 1.00 0.00 N ATOM 324 CA LYS A 25 -0.484 -7.088 -9.349 1.00 0.00 C ATOM 325 C LYS A 25 -1.578 -6.174 -8.807 1.00 0.00 C ATOM 326 O LYS A 25 -1.321 -5.020 -8.463 1.00 0.00 O ATOM 327 CB LYS A 25 -0.765 -7.424 -10.815 1.00 0.00 C ATOM 328 CG LYS A 25 -0.175 -6.422 -11.792 1.00 0.00 C ATOM 329 CD LYS A 25 -1.193 -5.368 -12.193 1.00 0.00 C ATOM 330 CE LYS A 25 -1.140 -4.162 -11.268 1.00 0.00 C ATOM 331 NZ LYS A 25 -1.486 -2.901 -11.980 1.00 0.00 N ATOM 0 H LYS A 25 -0.441 -9.171 -9.106 1.00 0.00 H new ATOM 0 HA LYS A 25 0.470 -6.565 -9.279 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.364 -8.413 -11.036 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.843 -7.476 -10.967 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.691 -5.939 -11.340 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.179 -6.944 -12.681 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.004 -5.050 -13.218 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.193 -5.800 -12.172 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.830 -4.311 -10.437 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.141 -4.075 -10.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.214 -2.086 -11.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.976 -2.863 -12.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.510 -2.873 -12.158 1.00 0.00 H new ATOM 345 N SER A 26 -2.797 -6.697 -8.733 1.00 0.00 N ATOM 346 CA SER A 26 -3.931 -5.926 -8.235 1.00 0.00 C ATOM 347 C SER A 26 -3.579 -5.226 -6.926 1.00 0.00 C ATOM 348 O SER A 26 -3.722 -4.010 -6.802 1.00 0.00 O ATOM 349 CB SER A 26 -5.143 -6.837 -8.030 1.00 0.00 C ATOM 350 OG SER A 26 -5.576 -7.395 -9.259 1.00 0.00 O ATOM 0 H SER A 26 -3.025 -7.651 -9.011 1.00 0.00 H new ATOM 0 HA SER A 26 -4.177 -5.167 -8.978 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.887 -7.636 -7.334 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.956 -6.269 -7.578 1.00 0.00 H new ATOM 0 HG SER A 26 -6.350 -7.974 -9.100 1.00 0.00 H new ATOM 356 N HIS A 27 -3.118 -6.004 -5.952 1.00 0.00 N ATOM 357 CA HIS A 27 -2.745 -5.460 -4.651 1.00 0.00 C ATOM 358 C HIS A 27 -2.020 -4.126 -4.808 1.00 0.00 C ATOM 359 O HIS A 27 -2.265 -3.183 -4.055 1.00 0.00 O ATOM 360 CB HIS A 27 -1.857 -6.450 -3.896 1.00 0.00 C ATOM 361 CG HIS A 27 -2.578 -7.688 -3.458 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.087 -8.543 -2.494 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.761 -8.211 -3.857 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.936 -9.540 -2.321 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.961 -9.362 -3.136 1.00 0.00 N ATOM 0 H HIS A 27 -2.994 -7.013 -6.039 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.658 -5.293 -4.079 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.020 -6.734 -4.533 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.438 -5.955 -3.020 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.424 -7.799 -4.604 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.813 -10.361 -1.631 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.769 -9.979 -3.216 1.00 0.00 H new ATOM 373 N LEU A 28 -1.128 -4.055 -5.789 1.00 0.00 N ATOM 374 CA LEU A 28 -0.367 -2.837 -6.044 1.00 0.00 C ATOM 375 C LEU A 28 -1.272 -1.732 -6.581 1.00 0.00 C ATOM 376 O LEU A 28 -1.308 -0.628 -6.040 1.00 0.00 O ATOM 377 CB LEU A 28 0.762 -3.116 -7.038 1.00 0.00 C ATOM 378 CG LEU A 28 1.417 -1.888 -7.672 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.510 -1.340 -6.769 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.978 -2.232 -9.044 1.00 0.00 C ATOM 0 H LEU A 28 -0.914 -4.826 -6.421 1.00 0.00 H new ATOM 0 HA LEU A 28 0.063 -2.502 -5.100 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.534 -3.692 -6.528 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.369 -3.746 -7.836 1.00 0.00 H new ATOM 0 HG LEU A 28 0.656 -1.117 -7.795 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.965 -0.467 -7.237 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.080 -1.055 -5.809 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.271 -2.105 -6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.440 -1.347 -9.480 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.725 -3.020 -8.945 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.171 -2.576 -9.691 1.00 0.00 H new ATOM 392 N ASN A 29 -2.002 -2.039 -7.648 1.00 0.00 N ATOM 393 CA ASN A 29 -2.909 -1.073 -8.258 1.00 0.00 C ATOM 394 C ASN A 29 -3.932 -0.572 -7.243 1.00 0.00 C ATOM 395 O ASN A 29 -4.406 0.561 -7.331 1.00 0.00 O ATOM 396 CB ASN A 29 -3.626 -1.700 -9.455 1.00 0.00 C ATOM 397 CG ASN A 29 -4.684 -0.784 -10.039 1.00 0.00 C ATOM 398 OD1 ASN A 29 -4.441 -0.086 -11.024 1.00 0.00 O ATOM 399 ND2 ASN A 29 -5.865 -0.783 -9.434 1.00 0.00 N ATOM 0 H ASN A 29 -1.983 -2.949 -8.108 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.318 -0.224 -8.602 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.895 -1.944 -10.226 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.090 -2.637 -9.147 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.616 -0.187 -9.783 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.022 -1.378 -8.620 1.00 0.00 H new ATOM 406 N ARG A 30 -4.267 -1.424 -6.279 1.00 0.00 N ATOM 407 CA ARG A 30 -5.235 -1.068 -5.248 1.00 0.00 C ATOM 408 C ARG A 30 -4.564 -0.292 -4.118 1.00 0.00 C ATOM 409 O ARG A 30 -5.235 0.332 -3.295 1.00 0.00 O ATOM 410 CB ARG A 30 -5.903 -2.326 -4.690 1.00 0.00 C ATOM 411 CG ARG A 30 -6.574 -2.112 -3.343 1.00 0.00 C ATOM 412 CD ARG A 30 -7.683 -3.126 -3.107 1.00 0.00 C ATOM 413 NE ARG A 30 -8.531 -2.755 -1.977 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.598 -3.451 -1.599 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.945 -4.548 -2.258 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.319 -3.050 -0.560 1.00 0.00 N ATOM 0 H ARG A 30 -3.883 -2.365 -6.191 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.995 -0.432 -5.702 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.646 -2.680 -5.405 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.154 -3.112 -4.593 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.832 -2.191 -2.549 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.985 -1.104 -3.296 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.294 -3.212 -4.006 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.245 -4.107 -2.925 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.291 -1.916 -1.449 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.392 -4.859 -3.057 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.764 -5.081 -1.966 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.054 -2.207 -0.051 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.138 -3.585 -0.271 1.00 0.00 H new ATOM 430 N HIS A 31 -3.236 -0.335 -4.085 1.00 0.00 N ATOM 431 CA HIS A 31 -2.474 0.365 -3.056 1.00 0.00 C ATOM 432 C HIS A 31 -2.064 1.754 -3.534 1.00 0.00 C ATOM 433 O HIS A 31 -2.247 2.744 -2.826 1.00 0.00 O ATOM 434 CB HIS A 31 -1.233 -0.443 -2.673 1.00 0.00 C ATOM 435 CG HIS A 31 -0.100 0.401 -2.177 1.00 0.00 C ATOM 436 ND1 HIS A 31 0.075 0.721 -0.847 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.922 0.990 -2.841 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.153 1.472 -0.715 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.686 1.649 -1.910 1.00 0.00 N ATOM 0 H HIS A 31 -2.665 -0.847 -4.758 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.111 0.476 -2.179 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.503 -1.164 -1.902 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.899 -1.013 -3.540 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.103 0.949 -3.905 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.534 1.873 0.213 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.529 2.188 -2.109 1.00 0.00 H new ATOM 447 N ARG A 32 -1.507 1.820 -4.739 1.00 0.00 N ATOM 448 CA ARG A 32 -1.069 3.087 -5.311 1.00 0.00 C ATOM 449 C ARG A 32 -2.133 4.165 -5.124 1.00 0.00 C ATOM 450 O ARG A 32 -1.821 5.353 -5.047 1.00 0.00 O ATOM 451 CB ARG A 32 -0.754 2.919 -6.798 1.00 0.00 C ATOM 452 CG ARG A 32 0.371 1.936 -7.075 1.00 0.00 C ATOM 453 CD ARG A 32 0.696 1.865 -8.559 1.00 0.00 C ATOM 454 NE ARG A 32 -0.369 1.220 -9.322 1.00 0.00 N ATOM 455 CZ ARG A 32 -1.434 1.864 -9.785 1.00 0.00 C ATOM 456 NH1 ARG A 32 -1.576 3.163 -9.563 1.00 0.00 N ATOM 457 NH2 ARG A 32 -2.361 1.207 -10.471 1.00 0.00 N ATOM 0 H ARG A 32 -1.348 1.010 -5.338 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.165 3.399 -4.788 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.653 2.584 -7.316 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.488 3.890 -7.216 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.261 2.234 -6.520 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.088 0.947 -6.716 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.858 2.872 -8.943 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.627 1.316 -8.700 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.291 0.220 -9.510 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.866 3.671 -9.035 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.395 3.655 -9.920 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.255 0.207 -10.643 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.179 1.702 -10.826 1.00 0.00 H new ATOM 471 N ARG A 33 -3.391 3.741 -5.052 1.00 0.00 N ATOM 472 CA ARG A 33 -4.501 4.669 -4.876 1.00 0.00 C ATOM 473 C ARG A 33 -4.295 5.535 -3.636 1.00 0.00 C ATOM 474 O ARG A 33 -4.469 6.753 -3.682 1.00 0.00 O ATOM 475 CB ARG A 33 -5.821 3.903 -4.762 1.00 0.00 C ATOM 476 CG ARG A 33 -5.831 2.591 -5.529 1.00 0.00 C ATOM 477 CD ARG A 33 -7.240 2.204 -5.951 1.00 0.00 C ATOM 478 NE ARG A 33 -7.747 3.062 -7.019 1.00 0.00 N ATOM 479 CZ ARG A 33 -7.484 2.866 -8.306 1.00 0.00 C ATOM 480 NH1 ARG A 33 -6.725 1.846 -8.684 1.00 0.00 N ATOM 481 NH2 ARG A 33 -7.981 3.690 -9.219 1.00 0.00 N ATOM 0 H ARG A 33 -3.666 2.761 -5.113 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.540 5.319 -5.750 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.025 3.701 -3.710 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.631 4.534 -5.128 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.197 2.679 -6.411 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.406 1.802 -4.908 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.246 1.167 -6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.906 2.265 -5.090 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.335 3.855 -6.762 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.341 1.209 -7.985 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.525 1.698 -9.673 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.566 4.475 -8.933 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.778 3.538 -10.207 1.00 0.00 H new ATOM 495 N ILE A 34 -3.923 4.897 -2.531 1.00 0.00 N ATOM 496 CA ILE A 34 -3.692 5.609 -1.280 1.00 0.00 C ATOM 497 C ILE A 34 -3.067 6.977 -1.533 1.00 0.00 C ATOM 498 O ILE A 34 -3.292 7.923 -0.778 1.00 0.00 O ATOM 499 CB ILE A 34 -2.779 4.806 -0.335 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.327 4.877 -0.813 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.244 3.360 -0.250 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.347 4.216 0.131 1.00 0.00 C ATOM 0 H ILE A 34 -3.775 3.889 -2.477 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.665 5.739 -0.807 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.837 5.244 0.661 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.252 4.404 -1.792 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.046 5.922 -0.942 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.588 2.806 0.422 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.265 3.328 0.131 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.212 2.909 -1.242 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.662 4.305 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.394 4.704 1.104 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.602 3.162 0.241 1.00 0.00 H new ATOM 514 N HIS A 35 -2.283 7.075 -2.602 1.00 0.00 N ATOM 515 CA HIS A 35 -1.627 8.328 -2.956 1.00 0.00 C ATOM 516 C HIS A 35 -2.482 9.132 -3.931 1.00 0.00 C ATOM 517 O HIS A 35 -1.977 9.675 -4.915 1.00 0.00 O ATOM 518 CB HIS A 35 -0.254 8.053 -3.570 1.00 0.00 C ATOM 519 CG HIS A 35 0.528 7.002 -2.844 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.005 5.807 -3.263 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 0.901 7.120 -1.522 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 1.653 5.231 -2.198 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 1.576 6.044 -1.160 1.00 0.00 N flip ATOM 0 H HIS A 35 -2.087 6.302 -3.238 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.499 8.913 -2.045 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.384 7.745 -4.607 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.321 8.979 -3.582 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.902 5.408 -4.196 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.676 7.961 -0.882 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.145 4.270 -2.208 1.00 0.00 H new