USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 381 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 14 LYS NZ :NH3+ -151:sc= -0.0563 (180deg=-1.33) USER MOD Set 1.2: A 70 LYS NZ :NH3+ 145:sc= 1.12 (180deg=-0.126) USER MOD Single : A 12 LYS NZ :NH3+ -167:sc=-0.00917 (180deg=-0.185) USER MOD Single : A 15 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.25) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 20 TYR OH : rot 30:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= -0.0902 F(o=-1.1,f=-0.09) USER MOD Single : A 32 THR OG1 : rot -160:sc= -0.341 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -0.0296 X(o=-0.03,f=-0.18) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot -79:sc= 1.11 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N ARG A 11 -4.674 -6.657 0.344 1.00 0.00 N ATOM 164 CA ARG A 11 -5.553 -5.853 -0.498 1.00 0.00 C ATOM 165 C ARG A 11 -5.766 -4.469 0.106 1.00 0.00 C ATOM 166 O ARG A 11 -5.949 -3.488 -0.615 1.00 0.00 O ATOM 167 CB ARG A 11 -6.898 -6.555 -0.686 1.00 0.00 C ATOM 168 CG ARG A 11 -7.472 -6.400 -2.085 1.00 0.00 C ATOM 169 CD ARG A 11 -6.998 -7.510 -3.009 1.00 0.00 C ATOM 170 NE ARG A 11 -7.905 -7.708 -4.137 1.00 0.00 N ATOM 171 CZ ARG A 11 -7.925 -6.930 -5.216 1.00 0.00 C ATOM 172 NH1 ARG A 11 -7.091 -5.902 -5.319 1.00 0.00 N ATOM 173 NH2 ARG A 11 -8.782 -7.180 -6.197 1.00 0.00 N ATOM 0 HA ARG A 11 -5.076 -5.735 -1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.779 -7.616 -0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.611 -6.158 0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.561 -6.407 -2.035 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.178 -5.434 -2.495 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.002 -7.271 -3.382 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.912 -8.439 -2.445 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.561 -8.488 -4.095 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.430 -5.705 -4.568 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.112 -5.310 -6.149 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.425 -7.968 -6.124 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.798 -6.584 -7.025 1.00 0.00 H new ATOM 187 N LYS A 12 -5.741 -4.398 1.433 1.00 0.00 N ATOM 188 CA LYS A 12 -5.931 -3.134 2.135 1.00 0.00 C ATOM 189 C LYS A 12 -4.881 -2.113 1.710 1.00 0.00 C ATOM 190 O LYS A 12 -5.157 -0.917 1.639 1.00 0.00 O ATOM 191 CB LYS A 12 -5.866 -3.349 3.648 1.00 0.00 C ATOM 192 CG LYS A 12 -7.207 -3.699 4.270 1.00 0.00 C ATOM 193 CD LYS A 12 -7.035 -4.423 5.596 1.00 0.00 C ATOM 194 CE LYS A 12 -8.334 -5.071 6.048 1.00 0.00 C ATOM 195 NZ LYS A 12 -9.488 -4.136 5.945 1.00 0.00 N ATOM 0 H LYS A 12 -5.591 -5.201 2.044 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.916 -2.748 1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.156 -4.147 3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.481 -2.444 4.119 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.786 -2.789 4.424 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.775 -4.326 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.262 -5.185 5.498 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.695 -3.719 6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.528 -5.955 5.441 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.231 -5.408 7.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.301 -4.530 6.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.229 -3.217 6.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.742 -4.006 4.945 1.00 0.00 H new ATOM 209 N LEU A 13 -3.675 -2.595 1.426 1.00 0.00 N ATOM 210 CA LEU A 13 -2.583 -1.724 1.006 1.00 0.00 C ATOM 211 C LEU A 13 -2.974 -0.925 -0.234 1.00 0.00 C ATOM 212 O LEU A 13 -2.656 0.260 -0.346 1.00 0.00 O ATOM 213 CB LEU A 13 -1.325 -2.546 0.722 1.00 0.00 C ATOM 214 CG LEU A 13 -0.004 -1.822 0.985 1.00 0.00 C ATOM 215 CD1 LEU A 13 0.045 -0.506 0.225 1.00 0.00 C ATOM 216 CD2 LEU A 13 0.184 -1.585 2.476 1.00 0.00 C ATOM 0 H LEU A 13 -3.429 -3.584 1.479 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.375 -1.026 1.817 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.354 -3.449 1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.346 -2.865 -0.320 1.00 0.00 H new ATOM 0 HG LEU A 13 0.811 -2.453 0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.992 -0.005 0.425 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.045 -0.700 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.778 0.132 0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.129 -1.069 2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.636 -0.974 2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.194 -2.542 2.998 1.00 0.00 H new ATOM 228 N LYS A 14 -3.668 -1.579 -1.158 1.00 0.00 N ATOM 229 CA LYS A 14 -4.108 -0.927 -2.387 1.00 0.00 C ATOM 230 C LYS A 14 -5.261 0.030 -2.106 1.00 0.00 C ATOM 231 O LYS A 14 -5.217 1.199 -2.489 1.00 0.00 O ATOM 232 CB LYS A 14 -4.538 -1.970 -3.420 1.00 0.00 C ATOM 233 CG LYS A 14 -4.637 -1.418 -4.833 1.00 0.00 C ATOM 234 CD LYS A 14 -5.656 -2.182 -5.662 1.00 0.00 C ATOM 235 CE LYS A 14 -7.078 -1.869 -5.225 1.00 0.00 C ATOM 236 NZ LYS A 14 -8.015 -2.983 -5.542 1.00 0.00 N ATOM 0 H LYS A 14 -3.938 -2.559 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.270 -0.356 -2.787 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.826 -2.795 -3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.505 -2.380 -3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.915 -0.365 -4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.661 -1.472 -5.315 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.534 -1.928 -6.715 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.473 -3.253 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.094 -1.676 -4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.417 -0.958 -5.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.969 -2.600 -5.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.692 -3.475 -6.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.040 -3.653 -4.747 1.00 0.00 H new ATOM 250 N GLN A 15 -6.291 -0.476 -1.436 1.00 0.00 N ATOM 251 CA GLN A 15 -7.462 0.327 -1.102 1.00 0.00 C ATOM 252 C GLN A 15 -7.079 1.529 -0.244 1.00 0.00 C ATOM 253 O GLN A 15 -7.556 2.641 -0.467 1.00 0.00 O ATOM 254 CB GLN A 15 -8.497 -0.529 -0.370 1.00 0.00 C ATOM 255 CG GLN A 15 -9.835 0.167 -0.177 1.00 0.00 C ATOM 256 CD GLN A 15 -10.835 -0.178 -1.263 1.00 0.00 C ATOM 257 OE1 GLN A 15 -11.342 0.702 -1.960 1.00 0.00 O ATOM 258 NE2 GLN A 15 -11.125 -1.466 -1.413 1.00 0.00 N ATOM 0 H GLN A 15 -6.338 -1.442 -1.113 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.894 0.696 -2.032 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.654 -1.452 -0.929 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.099 -0.811 0.605 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.248 -0.110 0.793 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.680 1.246 -0.161 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.681 -2.162 -0.813 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -11.791 -1.759 -2.128 1.00 0.00 H new ATOM 267 N ARG A 16 -6.217 1.298 0.741 1.00 0.00 N ATOM 268 CA ARG A 16 -5.776 2.365 1.631 1.00 0.00 C ATOM 269 C ARG A 16 -4.947 3.396 0.873 1.00 0.00 C ATOM 270 O ARG A 16 -5.076 4.600 1.103 1.00 0.00 O ATOM 271 CB ARG A 16 -4.958 1.790 2.791 1.00 0.00 C ATOM 272 CG ARG A 16 -5.028 2.629 4.057 1.00 0.00 C ATOM 273 CD ARG A 16 -5.452 1.797 5.258 1.00 0.00 C ATOM 274 NE ARG A 16 -6.681 1.050 5.001 1.00 0.00 N ATOM 275 CZ ARG A 16 -7.377 0.422 5.946 1.00 0.00 C ATOM 276 NH1 ARG A 16 -6.971 0.448 7.209 1.00 0.00 N ATOM 277 NH2 ARG A 16 -8.484 -0.236 5.625 1.00 0.00 N ATOM 0 H ARG A 16 -5.811 0.384 0.942 1.00 0.00 H new ATOM 0 HA ARG A 16 -6.662 2.858 2.031 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.313 0.783 3.012 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.917 1.700 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.054 3.078 4.251 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.734 3.447 3.913 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.653 1.102 5.518 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.598 2.450 6.118 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.026 1.007 4.042 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.121 0.952 7.461 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.509 -0.036 7.928 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.800 -0.260 4.656 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.019 -0.718 6.348 1.00 0.00 H new ATOM 291 N VAL A 17 -4.099 2.919 -0.033 1.00 0.00 N ATOM 292 CA VAL A 17 -3.254 3.805 -0.824 1.00 0.00 C ATOM 293 C VAL A 17 -4.090 4.628 -1.802 1.00 0.00 C ATOM 294 O VAL A 17 -3.980 5.852 -1.842 1.00 0.00 O ATOM 295 CB VAL A 17 -2.175 3.009 -1.596 1.00 0.00 C ATOM 296 CG1 VAL A 17 -1.599 3.825 -2.746 1.00 0.00 C ATOM 297 CG2 VAL A 17 -1.064 2.573 -0.654 1.00 0.00 C ATOM 0 H VAL A 17 -3.979 1.927 -0.237 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.755 4.483 -0.131 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.652 2.124 -2.017 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.844 3.237 -3.267 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.397 4.089 -3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.143 4.734 -2.354 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.313 2.014 -1.212 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.603 3.452 -0.204 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.479 1.940 0.130 1.00 0.00 H new ATOM 307 N ILE A 18 -4.924 3.955 -2.591 1.00 0.00 N ATOM 308 CA ILE A 18 -5.768 4.641 -3.565 1.00 0.00 C ATOM 309 C ILE A 18 -6.589 5.743 -2.902 1.00 0.00 C ATOM 310 O ILE A 18 -6.754 6.828 -3.460 1.00 0.00 O ATOM 311 CB ILE A 18 -6.716 3.664 -4.290 1.00 0.00 C ATOM 312 CG1 ILE A 18 -7.647 2.971 -3.292 1.00 0.00 C ATOM 313 CG2 ILE A 18 -5.917 2.636 -5.079 1.00 0.00 C ATOM 314 CD1 ILE A 18 -8.650 2.045 -3.948 1.00 0.00 C ATOM 0 H ILE A 18 -5.033 2.941 -2.575 1.00 0.00 H new ATOM 0 HA ILE A 18 -5.098 5.085 -4.301 1.00 0.00 H new ATOM 0 HB ILE A 18 -7.329 4.235 -4.987 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.047 2.401 -2.583 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -8.183 3.728 -2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.601 1.954 -5.585 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.299 3.145 -5.819 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.278 2.072 -4.399 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -9.277 1.588 -3.183 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -9.274 2.614 -4.637 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -8.121 1.266 -4.497 1.00 0.00 H new ATOM 326 N GLN A 19 -7.094 5.461 -1.707 1.00 0.00 N ATOM 327 CA GLN A 19 -7.891 6.432 -0.966 1.00 0.00 C ATOM 328 C GLN A 19 -7.014 7.556 -0.422 1.00 0.00 C ATOM 329 O GLN A 19 -7.461 8.694 -0.281 1.00 0.00 O ATOM 330 CB GLN A 19 -8.630 5.745 0.183 1.00 0.00 C ATOM 331 CG GLN A 19 -9.671 4.737 -0.278 1.00 0.00 C ATOM 332 CD GLN A 19 -11.080 5.122 0.132 1.00 0.00 C ATOM 333 OE1 GLN A 19 -11.354 5.348 1.311 1.00 0.00 O ATOM 334 NE2 GLN A 19 -11.980 5.197 -0.840 1.00 0.00 N ATOM 0 H GLN A 19 -6.966 4.568 -1.230 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.620 6.864 -1.651 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.904 5.239 0.820 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -9.117 6.504 0.795 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.625 4.644 -1.363 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.431 3.758 0.136 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.708 5.001 -1.803 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.944 5.451 -0.624 1.00 0.00 H new ATOM 343 N TYR A 20 -5.763 7.225 -0.113 1.00 0.00 N ATOM 344 CA TYR A 20 -4.821 8.203 0.421 1.00 0.00 C ATOM 345 C TYR A 20 -4.391 9.204 -0.648 1.00 0.00 C ATOM 346 O TYR A 20 -4.253 10.396 -0.374 1.00 0.00 O ATOM 347 CB TYR A 20 -3.592 7.495 0.994 1.00 0.00 C ATOM 348 CG TYR A 20 -3.717 7.154 2.463 1.00 0.00 C ATOM 349 CD1 TYR A 20 -4.909 6.662 2.982 1.00 0.00 C ATOM 350 CD2 TYR A 20 -2.644 7.322 3.328 1.00 0.00 C ATOM 351 CE1 TYR A 20 -5.027 6.349 4.322 1.00 0.00 C ATOM 352 CE2 TYR A 20 -2.754 7.011 4.670 1.00 0.00 C ATOM 353 CZ TYR A 20 -3.947 6.525 5.162 1.00 0.00 C ATOM 354 OH TYR A 20 -4.060 6.214 6.497 1.00 0.00 O ATOM 0 H TYR A 20 -5.379 6.287 -0.223 1.00 0.00 H new ATOM 0 HA TYR A 20 -5.326 8.752 1.216 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.416 6.578 0.431 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.718 8.130 0.850 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.756 6.522 2.327 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.708 7.702 2.946 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.960 5.968 4.710 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.910 7.148 5.330 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.708 5.488 6.610 1.00 0.00 H new ATOM 364 N LEU A 21 -4.178 8.713 -1.866 1.00 0.00 N ATOM 365 CA LEU A 21 -3.761 9.574 -2.969 1.00 0.00 C ATOM 366 C LEU A 21 -4.919 10.446 -3.443 1.00 0.00 C ATOM 367 O LEU A 21 -4.765 11.654 -3.628 1.00 0.00 O ATOM 368 CB LEU A 21 -3.226 8.740 -4.139 1.00 0.00 C ATOM 369 CG LEU A 21 -2.450 7.476 -3.749 1.00 0.00 C ATOM 370 CD1 LEU A 21 -2.939 6.279 -4.551 1.00 0.00 C ATOM 371 CD2 LEU A 21 -0.955 7.679 -3.954 1.00 0.00 C ATOM 0 H LEU A 21 -4.286 7.729 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.962 10.219 -2.603 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.066 8.449 -4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.576 9.371 -4.745 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.628 7.279 -2.692 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.376 5.392 -4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.999 6.117 -4.354 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.793 6.469 -5.614 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.422 6.771 -3.672 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.759 7.904 -5.002 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.612 8.508 -3.335 1.00 0.00 H new ATOM 383 N SER A 22 -6.078 9.826 -3.639 1.00 0.00 N ATOM 384 CA SER A 22 -7.263 10.544 -4.094 1.00 0.00 C ATOM 385 C SER A 22 -7.646 11.645 -3.110 1.00 0.00 C ATOM 386 O SER A 22 -7.860 12.793 -3.499 1.00 0.00 O ATOM 387 CB SER A 22 -8.434 9.575 -4.273 1.00 0.00 C ATOM 388 OG SER A 22 -9.641 10.274 -4.525 1.00 0.00 O ATOM 0 H SER A 22 -6.222 8.827 -3.490 1.00 0.00 H new ATOM 0 HA SER A 22 -7.030 11.005 -5.054 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.225 8.895 -5.099 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.544 8.964 -3.377 1.00 0.00 H new ATOM 0 HG SER A 22 -10.373 9.632 -4.637 1.00 0.00 H new ATOM 394 N SER A 23 -7.733 11.286 -1.832 1.00 0.00 N ATOM 395 CA SER A 23 -8.091 12.244 -0.793 1.00 0.00 C ATOM 396 C SER A 23 -7.074 13.379 -0.724 1.00 0.00 C ATOM 397 O SER A 23 -7.417 14.512 -0.387 1.00 0.00 O ATOM 398 CB SER A 23 -8.185 11.545 0.565 1.00 0.00 C ATOM 399 OG SER A 23 -9.472 10.989 0.765 1.00 0.00 O ATOM 0 H SER A 23 -7.561 10.340 -1.492 1.00 0.00 H new ATOM 0 HA SER A 23 -9.064 12.667 -1.045 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.433 10.759 0.625 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.966 12.258 1.360 1.00 0.00 H new ATOM 0 HG SER A 23 -9.505 10.547 1.639 1.00 0.00 H new ATOM 405 N ASN A 24 -5.823 13.066 -1.046 1.00 0.00 N ATOM 406 CA ASN A 24 -4.756 14.059 -1.020 1.00 0.00 C ATOM 407 C ASN A 24 -3.492 13.518 -1.680 1.00 0.00 C ATOM 408 O ASN A 24 -3.277 12.306 -1.732 1.00 0.00 O ATOM 409 CB ASN A 24 -4.454 14.482 0.420 1.00 0.00 C ATOM 410 CG ASN A 24 -4.448 13.310 1.383 1.00 0.00 C ATOM 411 OD1 ASN A 24 -3.469 12.425 1.235 1.00 0.00 O flip ATOM 412 ND2 ASN A 24 -5.314 13.201 2.251 1.00 0.00 N flip ATOM 0 H ASN A 24 -5.524 12.133 -1.328 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.093 14.930 -1.582 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.485 14.980 0.453 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.197 15.210 0.744 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.049 13.904 2.330 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.297 12.407 2.892 1.00 0.00 H new ATOM 419 N ARG A 25 -2.658 14.422 -2.182 1.00 0.00 N ATOM 420 CA ARG A 25 -1.414 14.035 -2.837 1.00 0.00 C ATOM 421 C ARG A 25 -0.495 13.297 -1.869 1.00 0.00 C ATOM 422 O ARG A 25 0.247 12.398 -2.264 1.00 0.00 O ATOM 423 CB ARG A 25 -0.701 15.268 -3.395 1.00 0.00 C ATOM 424 CG ARG A 25 -1.409 15.894 -4.587 1.00 0.00 C ATOM 425 CD ARG A 25 -0.443 16.176 -5.726 1.00 0.00 C ATOM 426 NE ARG A 25 0.151 17.507 -5.623 1.00 0.00 N ATOM 427 CZ ARG A 25 1.258 17.876 -6.263 1.00 0.00 C ATOM 428 NH1 ARG A 25 1.894 17.019 -7.053 1.00 0.00 N ATOM 429 NH2 ARG A 25 1.729 19.107 -6.115 1.00 0.00 N ATOM 0 H ARG A 25 -2.821 15.428 -2.148 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.660 13.363 -3.659 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.610 16.013 -2.605 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.311 14.990 -3.689 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.197 15.226 -4.935 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.890 16.822 -4.279 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.347 15.425 -5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.968 16.086 -6.677 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.310 18.194 -5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.535 16.072 -7.172 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.742 17.308 -7.541 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.243 19.770 -5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.577 19.391 -6.605 1.00 0.00 H new ATOM 520 N ASP A 31 7.219 7.898 -4.177 1.00 0.00 N ATOM 521 CA ASP A 31 7.417 6.674 -4.946 1.00 0.00 C ATOM 522 C ASP A 31 7.117 5.444 -4.093 1.00 0.00 C ATOM 523 O ASP A 31 6.628 5.561 -2.970 1.00 0.00 O ATOM 524 CB ASP A 31 8.851 6.609 -5.476 1.00 0.00 C ATOM 525 CG ASP A 31 9.205 7.809 -6.332 1.00 0.00 C ATOM 526 OD1 ASP A 31 8.890 7.791 -7.540 1.00 0.00 O ATOM 527 OD2 ASP A 31 9.797 8.768 -5.794 1.00 0.00 O ATOM 0 HA ASP A 31 6.727 6.685 -5.790 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.543 6.548 -4.636 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.978 5.698 -6.061 1.00 0.00 H new ATOM 532 N THR A 32 7.412 4.266 -4.634 1.00 0.00 N ATOM 533 CA THR A 32 7.170 3.014 -3.920 1.00 0.00 C ATOM 534 C THR A 32 7.871 3.012 -2.565 1.00 0.00 C ATOM 535 O THR A 32 7.246 2.765 -1.533 1.00 0.00 O ATOM 536 CB THR A 32 7.652 1.827 -4.755 1.00 0.00 C ATOM 537 OG1 THR A 32 9.059 1.859 -4.909 1.00 0.00 O ATOM 538 CG2 THR A 32 7.041 1.780 -6.139 1.00 0.00 C ATOM 0 H THR A 32 7.818 4.151 -5.562 1.00 0.00 H new ATOM 0 HA THR A 32 6.097 2.924 -3.753 1.00 0.00 H new ATOM 0 HB THR A 32 7.335 0.941 -4.205 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.317 1.309 -5.678 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.426 0.914 -6.677 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.957 1.703 -6.056 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.300 2.689 -6.682 1.00 0.00 H new ATOM 546 N GLY A 33 9.170 3.289 -2.574 1.00 0.00 N ATOM 547 CA GLY A 33 9.932 3.312 -1.340 1.00 0.00 C ATOM 548 C GLY A 33 9.498 4.429 -0.410 1.00 0.00 C ATOM 549 O GLY A 33 9.526 4.274 0.811 1.00 0.00 O ATOM 0 H GLY A 33 9.709 3.498 -3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.821 2.355 -0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.991 3.428 -1.573 1.00 0.00 H new ATOM 553 N ILE A 34 9.097 5.556 -0.988 1.00 0.00 N ATOM 554 CA ILE A 34 8.657 6.702 -0.203 1.00 0.00 C ATOM 555 C ILE A 34 7.272 6.465 0.388 1.00 0.00 C ATOM 556 O ILE A 34 7.006 6.825 1.536 1.00 0.00 O ATOM 557 CB ILE A 34 8.627 7.987 -1.053 1.00 0.00 C ATOM 558 CG1 ILE A 34 9.949 8.160 -1.803 1.00 0.00 C ATOM 559 CG2 ILE A 34 8.346 9.197 -0.175 1.00 0.00 C ATOM 560 CD1 ILE A 34 9.988 9.389 -2.687 1.00 0.00 C ATOM 0 H ILE A 34 9.068 5.700 -1.997 1.00 0.00 H new ATOM 0 HA ILE A 34 9.377 6.826 0.605 1.00 0.00 H new ATOM 0 HB ILE A 34 7.825 7.901 -1.786 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.763 8.217 -1.080 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.128 7.276 -2.415 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.328 10.097 -0.790 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.381 9.074 0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.128 9.289 0.579 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.955 9.447 -3.187 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.196 9.325 -3.434 1.00 0.00 H new ATOM 0 HD13 ILE A 34 9.841 10.281 -2.077 1.00 0.00 H new ATOM 572 N LEU A 35 6.392 5.857 -0.400 1.00 0.00 N ATOM 573 CA LEU A 35 5.034 5.573 0.047 1.00 0.00 C ATOM 574 C LEU A 35 5.042 4.604 1.226 1.00 0.00 C ATOM 575 O LEU A 35 4.311 4.787 2.199 1.00 0.00 O ATOM 576 CB LEU A 35 4.205 4.990 -1.100 1.00 0.00 C ATOM 577 CG LEU A 35 2.748 4.680 -0.752 1.00 0.00 C ATOM 578 CD1 LEU A 35 1.983 5.963 -0.469 1.00 0.00 C ATOM 579 CD2 LEU A 35 2.086 3.900 -1.879 1.00 0.00 C ATOM 0 H LEU A 35 6.595 5.551 -1.352 1.00 0.00 H new ATOM 0 HA LEU A 35 4.582 6.511 0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 35 4.222 5.692 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 35 4.683 4.073 -1.445 1.00 0.00 H new ATOM 0 HG LEU A 35 2.731 4.065 0.148 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.948 5.723 -0.223 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.444 6.484 0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.007 6.603 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.050 3.688 -1.615 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.113 4.490 -2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.620 2.963 -2.035 1.00 0.00 H new ATOM 591 N ALA A 36 5.877 3.573 1.132 1.00 0.00 N ATOM 592 CA ALA A 36 5.982 2.577 2.190 1.00 0.00 C ATOM 593 C ALA A 36 6.410 3.217 3.505 1.00 0.00 C ATOM 594 O ALA A 36 5.899 2.871 4.571 1.00 0.00 O ATOM 595 CB ALA A 36 6.961 1.483 1.789 1.00 0.00 C ATOM 0 H ALA A 36 6.490 3.407 0.334 1.00 0.00 H new ATOM 0 HA ALA A 36 4.998 2.132 2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.030 0.745 2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.612 0.998 0.877 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.944 1.921 1.613 1.00 0.00 H new ATOM 601 N SER A 37 7.350 4.153 3.424 1.00 0.00 N ATOM 602 CA SER A 37 7.846 4.842 4.608 1.00 0.00 C ATOM 603 C SER A 37 6.728 5.625 5.291 1.00 0.00 C ATOM 604 O SER A 37 6.523 5.507 6.499 1.00 0.00 O ATOM 605 CB SER A 37 8.991 5.786 4.233 1.00 0.00 C ATOM 606 OG SER A 37 10.248 5.151 4.389 1.00 0.00 O ATOM 0 H SER A 37 7.783 4.451 2.550 1.00 0.00 H new ATOM 0 HA SER A 37 8.217 4.091 5.305 1.00 0.00 H new ATOM 0 HB2 SER A 37 8.872 6.115 3.201 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.951 6.678 4.858 1.00 0.00 H new ATOM 0 HG SER A 37 10.962 5.774 4.141 1.00 0.00 H new ATOM 612 N ASP A 38 6.011 6.425 4.509 1.00 0.00 N ATOM 613 CA ASP A 38 4.914 7.228 5.040 1.00 0.00 C ATOM 614 C ASP A 38 3.766 6.340 5.507 1.00 0.00 C ATOM 615 O ASP A 38 3.247 6.510 6.610 1.00 0.00 O ATOM 616 CB ASP A 38 4.415 8.212 3.979 1.00 0.00 C ATOM 617 CG ASP A 38 3.886 9.497 4.585 1.00 0.00 C ATOM 618 OD1 ASP A 38 3.293 9.435 5.683 1.00 0.00 O ATOM 619 OD2 ASP A 38 4.065 10.564 3.962 1.00 0.00 O ATOM 0 H ASP A 38 6.169 6.535 3.507 1.00 0.00 H new ATOM 0 HA ASP A 38 5.288 7.787 5.897 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.229 8.445 3.293 1.00 0.00 H new ATOM 0 HB3 ASP A 38 3.628 7.740 3.391 1.00 0.00 H new ATOM 624 N LEU A 39 3.374 5.393 4.661 1.00 0.00 N ATOM 625 CA LEU A 39 2.288 4.478 4.990 1.00 0.00 C ATOM 626 C LEU A 39 2.623 3.664 6.236 1.00 0.00 C ATOM 627 O LEU A 39 1.755 3.396 7.067 1.00 0.00 O ATOM 628 CB LEU A 39 2.008 3.541 3.812 1.00 0.00 C ATOM 629 CG LEU A 39 0.547 3.117 3.653 1.00 0.00 C ATOM 630 CD1 LEU A 39 -0.328 4.320 3.336 1.00 0.00 C ATOM 631 CD2 LEU A 39 0.415 2.059 2.567 1.00 0.00 C ATOM 0 H LEU A 39 3.792 5.240 3.743 1.00 0.00 H new ATOM 0 HA LEU A 39 1.395 5.069 5.194 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.330 4.031 2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.619 2.646 3.927 1.00 0.00 H new ATOM 0 HG LEU A 39 0.209 2.687 4.596 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.364 3.998 3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.257 5.045 4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.009 4.780 2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.631 1.769 2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.771 2.464 1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.010 1.186 2.835 1.00 0.00 H new ATOM 643 N GLN A 40 3.888 3.274 6.357 1.00 0.00 N ATOM 644 CA GLN A 40 4.340 2.491 7.501 1.00 0.00 C ATOM 645 C GLN A 40 4.441 3.358 8.754 1.00 0.00 C ATOM 646 O GLN A 40 4.157 2.900 9.860 1.00 0.00 O ATOM 647 CB GLN A 40 5.697 1.852 7.201 1.00 0.00 C ATOM 648 CG GLN A 40 6.172 0.897 8.283 1.00 0.00 C ATOM 649 CD GLN A 40 6.105 -0.555 7.853 1.00 0.00 C ATOM 650 OE1 GLN A 40 7.128 -1.182 7.579 1.00 0.00 O ATOM 651 NE2 GLN A 40 4.895 -1.099 7.789 1.00 0.00 N ATOM 0 H GLN A 40 4.618 3.487 5.677 1.00 0.00 H new ATOM 0 HA GLN A 40 3.606 1.707 7.684 1.00 0.00 H new ATOM 0 HB2 GLN A 40 5.635 1.314 6.255 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.439 2.640 7.072 1.00 0.00 H new ATOM 0 HG2 GLN A 40 7.198 1.144 8.555 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.563 1.035 9.177 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.073 -0.543 8.025 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.788 -2.073 7.504 1.00 0.00 H new ATOM 660 N ARG A 41 4.849 4.610 8.571 1.00 0.00 N ATOM 661 CA ARG A 41 4.990 5.538 9.688 1.00 0.00 C ATOM 662 C ARG A 41 3.646 5.790 10.364 1.00 0.00 C ATOM 663 O ARG A 41 3.534 5.726 11.588 1.00 0.00 O ATOM 664 CB ARG A 41 5.593 6.861 9.206 1.00 0.00 C ATOM 665 CG ARG A 41 6.941 7.178 9.833 1.00 0.00 C ATOM 666 CD ARG A 41 7.790 8.051 8.922 1.00 0.00 C ATOM 667 NE ARG A 41 7.911 9.416 9.429 1.00 0.00 N ATOM 668 CZ ARG A 41 8.856 10.270 9.042 1.00 0.00 C ATOM 669 NH1 ARG A 41 9.764 9.903 8.146 1.00 0.00 N ATOM 670 NH2 ARG A 41 8.894 11.492 9.554 1.00 0.00 N ATOM 0 H ARG A 41 5.087 5.005 7.661 1.00 0.00 H new ATOM 0 HA ARG A 41 5.661 5.087 10.419 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.705 6.827 8.122 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.898 7.670 9.429 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.790 7.685 10.786 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.471 6.250 10.046 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.783 7.612 8.822 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.349 8.072 7.926 1.00 0.00 H new ATOM 0 HE ARG A 41 7.231 9.733 10.120 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.740 8.963 7.751 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.486 10.561 7.853 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.199 11.778 10.244 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.618 12.147 9.258 1.00 0.00 H new ATOM 684 N LEU A 42 2.628 6.079 9.559 1.00 0.00 N ATOM 685 CA LEU A 42 1.293 6.341 10.084 1.00 0.00 C ATOM 686 C LEU A 42 0.655 5.063 10.618 1.00 0.00 C ATOM 687 O LEU A 42 -0.119 5.097 11.576 1.00 0.00 O ATOM 688 CB LEU A 42 0.404 6.963 9.002 1.00 0.00 C ATOM 689 CG LEU A 42 0.362 6.203 7.673 1.00 0.00 C ATOM 690 CD1 LEU A 42 -0.876 5.323 7.601 1.00 0.00 C ATOM 691 CD2 LEU A 42 0.394 7.175 6.503 1.00 0.00 C ATOM 0 H LEU A 42 2.702 6.137 8.543 1.00 0.00 H new ATOM 0 HA LEU A 42 1.389 7.046 10.909 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.612 7.040 9.390 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.750 7.979 8.810 1.00 0.00 H new ATOM 0 HG LEU A 42 1.242 5.563 7.614 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.889 4.791 6.650 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.859 4.603 8.419 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.769 5.943 7.682 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.364 6.618 5.566 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.468 7.839 6.558 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.310 7.765 6.545 1.00 0.00 H new ATOM 929 N ARG A 56 7.582 -3.215 1.941 1.00 0.00 N ATOM 930 CA ARG A 56 8.131 -2.496 0.796 1.00 0.00 C ATOM 931 C ARG A 56 7.680 -3.135 -0.512 1.00 0.00 C ATOM 932 O ARG A 56 7.313 -2.440 -1.459 1.00 0.00 O ATOM 933 CB ARG A 56 9.659 -2.474 0.867 1.00 0.00 C ATOM 934 CG ARG A 56 10.207 -1.461 1.858 1.00 0.00 C ATOM 935 CD ARG A 56 11.666 -1.134 1.574 1.00 0.00 C ATOM 936 NE ARG A 56 12.477 -1.155 2.789 1.00 0.00 N ATOM 937 CZ ARG A 56 12.343 -0.281 3.784 1.00 0.00 C ATOM 938 NH1 ARG A 56 11.432 0.682 3.714 1.00 0.00 N ATOM 939 NH2 ARG A 56 13.122 -0.371 4.854 1.00 0.00 N ATOM 0 HA ARG A 56 7.758 -1.472 0.827 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.016 -3.467 1.140 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.057 -2.253 -0.123 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.613 -0.548 1.812 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.112 -1.853 2.871 1.00 0.00 H new ATOM 0 HD2 ARG A 56 12.066 -1.852 0.858 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.734 -0.150 1.110 1.00 0.00 H new ATOM 0 HE ARG A 56 13.187 -1.882 2.880 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.829 0.755 2.894 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.335 1.348 4.480 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.823 -1.110 4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.020 0.298 5.617 1.00 0.00 H new ATOM 953 N ILE A 57 7.709 -4.463 -0.556 1.00 0.00 N ATOM 954 CA ILE A 57 7.300 -5.197 -1.747 1.00 0.00 C ATOM 955 C ILE A 57 5.809 -5.023 -2.013 1.00 0.00 C ATOM 956 O ILE A 57 5.386 -4.860 -3.157 1.00 0.00 O ATOM 957 CB ILE A 57 7.619 -6.700 -1.620 1.00 0.00 C ATOM 958 CG1 ILE A 57 9.080 -6.904 -1.214 1.00 0.00 C ATOM 959 CG2 ILE A 57 7.322 -7.418 -2.928 1.00 0.00 C ATOM 960 CD1 ILE A 57 9.298 -8.112 -0.329 1.00 0.00 C ATOM 0 H ILE A 57 8.012 -5.052 0.220 1.00 0.00 H new ATOM 0 HA ILE A 57 7.866 -4.785 -2.583 1.00 0.00 H new ATOM 0 HB ILE A 57 6.984 -7.125 -0.842 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.687 -7.008 -2.113 1.00 0.00 H new ATOM 0 HG13 ILE A 57 9.432 -6.014 -0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.553 -8.478 -2.822 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.267 -7.299 -3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 57 7.933 -6.992 -3.724 1.00 0.00 H new ATOM 0 HD11 ILE A 57 10.356 -8.195 -0.080 1.00 0.00 H new ATOM 0 HD12 ILE A 57 8.718 -8.001 0.587 1.00 0.00 H new ATOM 0 HD13 ILE A 57 8.978 -9.011 -0.855 1.00 0.00 H new ATOM 972 N GLN A 58 5.016 -5.058 -0.947 1.00 0.00 N ATOM 973 CA GLN A 58 3.571 -4.903 -1.063 1.00 0.00 C ATOM 974 C GLN A 58 3.217 -3.528 -1.622 1.00 0.00 C ATOM 975 O GLN A 58 2.368 -3.405 -2.504 1.00 0.00 O ATOM 976 CB GLN A 58 2.904 -5.101 0.298 1.00 0.00 C ATOM 977 CG GLN A 58 2.644 -6.558 0.642 1.00 0.00 C ATOM 978 CD GLN A 58 2.914 -6.869 2.102 1.00 0.00 C ATOM 979 OE1 GLN A 58 3.975 -6.541 2.632 1.00 0.00 O ATOM 980 NE2 GLN A 58 1.952 -7.506 2.759 1.00 0.00 N ATOM 0 H GLN A 58 5.350 -5.192 0.007 1.00 0.00 H new ATOM 0 HA GLN A 58 3.202 -5.663 -1.752 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.535 -4.661 1.070 1.00 0.00 H new ATOM 0 HB3 GLN A 58 1.959 -4.559 0.312 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.608 -6.804 0.407 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.272 -7.193 0.017 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.088 -7.759 2.279 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.077 -7.743 3.743 1.00 0.00 H new ATOM 989 N VAL A 59 3.875 -2.498 -1.100 1.00 0.00 N ATOM 990 CA VAL A 59 3.631 -1.132 -1.547 1.00 0.00 C ATOM 991 C VAL A 59 4.129 -0.926 -2.973 1.00 0.00 C ATOM 992 O VAL A 59 3.512 -0.208 -3.760 1.00 0.00 O ATOM 993 CB VAL A 59 4.316 -0.106 -0.623 1.00 0.00 C ATOM 994 CG1 VAL A 59 3.918 1.310 -1.008 1.00 0.00 C ATOM 995 CG2 VAL A 59 3.972 -0.385 0.834 1.00 0.00 C ATOM 0 H VAL A 59 4.580 -2.583 -0.368 1.00 0.00 H new ATOM 0 HA VAL A 59 2.553 -0.976 -1.513 1.00 0.00 H new ATOM 0 HB VAL A 59 5.395 -0.201 -0.743 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.412 2.020 -0.344 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.219 1.506 -2.037 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.837 1.421 -0.919 1.00 0.00 H new ATOM 0 HG21 VAL A 59 4.465 0.349 1.471 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.893 -0.319 0.972 1.00 0.00 H new ATOM 0 HG23 VAL A 59 4.312 -1.385 1.103 1.00 0.00 H new ATOM 1005 N GLU A 60 5.250 -1.561 -3.301 1.00 0.00 N ATOM 1006 CA GLU A 60 5.831 -1.449 -4.634 1.00 0.00 C ATOM 1007 C GLU A 60 4.873 -1.990 -5.690 1.00 0.00 C ATOM 1008 O GLU A 60 4.541 -1.301 -6.654 1.00 0.00 O ATOM 1009 CB GLU A 60 7.159 -2.205 -4.699 1.00 0.00 C ATOM 1010 CG GLU A 60 8.326 -1.438 -4.099 1.00 0.00 C ATOM 1011 CD GLU A 60 9.536 -2.316 -3.854 1.00 0.00 C ATOM 1012 OE1 GLU A 60 10.136 -2.792 -4.842 1.00 0.00 O ATOM 1013 OE2 GLU A 60 9.886 -2.531 -2.674 1.00 0.00 O ATOM 0 H GLU A 60 5.774 -2.159 -2.662 1.00 0.00 H new ATOM 0 HA GLU A 60 6.011 -0.394 -4.838 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.052 -3.155 -4.176 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.385 -2.437 -5.740 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.603 -0.623 -4.768 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.013 -0.986 -3.158 1.00 0.00 H new ATOM 1020 N LYS A 61 4.429 -3.229 -5.499 1.00 0.00 N ATOM 1021 CA LYS A 61 3.505 -3.862 -6.432 1.00 0.00 C ATOM 1022 C LYS A 61 2.145 -3.173 -6.400 1.00 0.00 C ATOM 1023 O LYS A 61 1.444 -3.112 -7.409 1.00 0.00 O ATOM 1024 CB LYS A 61 3.348 -5.346 -6.098 1.00 0.00 C ATOM 1025 CG LYS A 61 4.316 -6.247 -6.848 1.00 0.00 C ATOM 1026 CD LYS A 61 5.760 -5.913 -6.511 1.00 0.00 C ATOM 1027 CE LYS A 61 6.630 -7.160 -6.489 1.00 0.00 C ATOM 1028 NZ LYS A 61 7.967 -6.916 -7.098 1.00 0.00 N ATOM 0 H LYS A 61 4.695 -3.814 -4.707 1.00 0.00 H new ATOM 0 HA LYS A 61 3.917 -3.766 -7.437 1.00 0.00 H new ATOM 0 HB2 LYS A 61 3.492 -5.485 -5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.328 -5.655 -6.326 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.114 -7.288 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.157 -6.140 -7.921 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.152 -5.208 -7.244 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.803 -5.421 -5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.756 -7.497 -5.460 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.127 -7.963 -7.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.529 -7.790 -7.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.849 -6.619 -8.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.458 -6.168 -6.569 1.00 0.00 H new ATOM 1042 N VAL A 62 1.781 -2.655 -5.231 1.00 0.00 N ATOM 1043 CA VAL A 62 0.506 -1.968 -5.063 1.00 0.00 C ATOM 1044 C VAL A 62 0.557 -0.566 -5.664 1.00 0.00 C ATOM 1045 O VAL A 62 -0.449 -0.053 -6.149 1.00 0.00 O ATOM 1046 CB VAL A 62 0.105 -1.889 -3.572 1.00 0.00 C ATOM 1047 CG1 VAL A 62 -0.879 -0.755 -3.321 1.00 0.00 C ATOM 1048 CG2 VAL A 62 -0.485 -3.216 -3.122 1.00 0.00 C ATOM 0 H VAL A 62 2.351 -2.698 -4.386 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.249 -2.548 -5.593 1.00 0.00 H new ATOM 0 HB VAL A 62 1.002 -1.682 -2.989 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.140 -0.727 -2.263 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.423 0.193 -3.607 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.780 -0.917 -3.913 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.765 -3.152 -2.070 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.368 -3.443 -3.719 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.254 -4.006 -3.253 1.00 0.00 H new ATOM 1058 N PHE A 63 1.730 0.050 -5.628 1.00 0.00 N ATOM 1059 CA PHE A 63 1.897 1.390 -6.174 1.00 0.00 C ATOM 1060 C PHE A 63 1.812 1.361 -7.697 1.00 0.00 C ATOM 1061 O PHE A 63 1.250 2.265 -8.316 1.00 0.00 O ATOM 1062 CB PHE A 63 3.237 1.982 -5.734 1.00 0.00 C ATOM 1063 CG PHE A 63 3.421 3.419 -6.132 1.00 0.00 C ATOM 1064 CD1 PHE A 63 2.632 4.412 -5.575 1.00 0.00 C ATOM 1065 CD2 PHE A 63 4.383 3.776 -7.063 1.00 0.00 C ATOM 1066 CE1 PHE A 63 2.799 5.735 -5.939 1.00 0.00 C ATOM 1067 CE2 PHE A 63 4.555 5.097 -7.431 1.00 0.00 C ATOM 1068 CZ PHE A 63 3.761 6.077 -6.868 1.00 0.00 C ATOM 0 H PHE A 63 2.577 -0.354 -5.228 1.00 0.00 H new ATOM 0 HA PHE A 63 1.093 2.019 -5.791 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.322 1.900 -4.650 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.045 1.389 -6.163 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.878 4.150 -4.848 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.006 3.013 -7.506 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.178 6.500 -5.497 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.309 5.363 -8.157 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.893 7.110 -7.154 1.00 0.00 H new ATOM 1078 N SER A 64 2.373 0.314 -8.293 1.00 0.00 N ATOM 1079 CA SER A 64 2.362 0.159 -9.742 1.00 0.00 C ATOM 1080 C SER A 64 0.983 -0.263 -10.242 1.00 0.00 C ATOM 1081 O SER A 64 0.559 0.130 -11.330 1.00 0.00 O ATOM 1082 CB SER A 64 3.407 -0.871 -10.173 1.00 0.00 C ATOM 1083 OG SER A 64 3.268 -1.197 -11.545 1.00 0.00 O ATOM 0 H SER A 64 2.842 -0.441 -7.793 1.00 0.00 H new ATOM 0 HA SER A 64 2.606 1.126 -10.183 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.407 -0.478 -9.989 1.00 0.00 H new ATOM 0 HB3 SER A 64 3.303 -1.773 -9.570 1.00 0.00 H new ATOM 0 HG SER A 64 3.949 -1.856 -11.795 1.00 0.00 H new ATOM 1089 N ILE A 65 0.294 -1.078 -9.449 1.00 0.00 N ATOM 1090 CA ILE A 65 -1.029 -1.568 -9.820 1.00 0.00 C ATOM 1091 C ILE A 65 -2.096 -0.487 -9.669 1.00 0.00 C ATOM 1092 O ILE A 65 -2.956 -0.333 -10.532 1.00 0.00 O ATOM 1093 CB ILE A 65 -1.419 -2.808 -8.985 1.00 0.00 C ATOM 1094 CG1 ILE A 65 -2.586 -3.547 -9.644 1.00 0.00 C ATOM 1095 CG2 ILE A 65 -1.771 -2.417 -7.557 1.00 0.00 C ATOM 1096 CD1 ILE A 65 -3.008 -4.796 -8.901 1.00 0.00 C ATOM 0 H ILE A 65 0.630 -1.413 -8.546 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.977 -1.852 -10.871 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.559 -3.477 -8.947 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -3.439 -2.872 -9.716 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -2.306 -3.817 -10.662 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -2.042 -3.309 -6.992 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -0.911 -1.937 -7.089 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.612 -1.724 -7.566 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -3.839 -5.268 -9.425 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -2.169 -5.491 -8.851 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -3.320 -4.531 -7.891 1.00 0.00 H new ATOM 1108 N ILE A 66 -2.040 0.258 -8.570 1.00 0.00 N ATOM 1109 CA ILE A 66 -3.012 1.319 -8.322 1.00 0.00 C ATOM 1110 C ILE A 66 -3.028 2.336 -9.458 1.00 0.00 C ATOM 1111 O ILE A 66 -4.074 2.886 -9.794 1.00 0.00 O ATOM 1112 CB ILE A 66 -2.725 2.055 -7.000 1.00 0.00 C ATOM 1113 CG1 ILE A 66 -1.326 2.673 -7.027 1.00 0.00 C ATOM 1114 CG2 ILE A 66 -2.873 1.106 -5.820 1.00 0.00 C ATOM 1115 CD1 ILE A 66 -0.982 3.442 -5.771 1.00 0.00 C ATOM 0 H ILE A 66 -1.336 0.148 -7.840 1.00 0.00 H new ATOM 0 HA ILE A 66 -3.986 0.835 -8.257 1.00 0.00 H new ATOM 0 HB ILE A 66 -3.452 2.859 -6.884 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.591 1.882 -7.172 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -1.249 3.341 -7.885 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -2.667 1.642 -4.894 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -3.890 0.714 -5.794 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -2.169 0.281 -5.926 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.024 3.852 -5.860 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -1.695 4.255 -5.635 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -1.026 2.773 -4.911 1.00 0.00 H new ATOM 1127 N SER A 67 -1.865 2.588 -10.044 1.00 0.00 N ATOM 1128 CA SER A 67 -1.758 3.549 -11.136 1.00 0.00 C ATOM 1129 C SER A 67 -2.360 2.993 -12.422 1.00 0.00 C ATOM 1130 O SER A 67 -3.153 3.660 -13.085 1.00 0.00 O ATOM 1131 CB SER A 67 -0.293 3.928 -11.367 1.00 0.00 C ATOM 1132 OG SER A 67 0.581 2.965 -10.802 1.00 0.00 O ATOM 0 H SER A 67 -0.985 2.143 -9.784 1.00 0.00 H new ATOM 0 HA SER A 67 -2.319 4.440 -10.854 1.00 0.00 H new ATOM 0 HB2 SER A 67 -0.101 4.014 -12.437 1.00 0.00 H new ATOM 0 HB3 SER A 67 -0.094 4.906 -10.928 1.00 0.00 H new ATOM 0 HG SER A 67 0.643 3.107 -9.834 1.00 0.00 H new ATOM 1138 N SER A 68 -1.970 1.775 -12.775 1.00 0.00 N ATOM 1139 CA SER A 68 -2.460 1.134 -13.990 1.00 0.00 C ATOM 1140 C SER A 68 -3.904 0.656 -13.843 1.00 0.00 C ATOM 1141 O SER A 68 -4.677 0.692 -14.801 1.00 0.00 O ATOM 1142 CB SER A 68 -1.559 -0.047 -14.355 1.00 0.00 C ATOM 1143 OG SER A 68 -1.826 -0.507 -15.669 1.00 0.00 O ATOM 0 H SER A 68 -1.314 1.209 -12.236 1.00 0.00 H new ATOM 0 HA SER A 68 -2.437 1.878 -14.786 1.00 0.00 H new ATOM 0 HB2 SER A 68 -0.514 0.252 -14.277 1.00 0.00 H new ATOM 0 HB3 SER A 68 -1.713 -0.859 -13.644 1.00 0.00 H new ATOM 0 HG SER A 68 -1.236 -1.261 -15.878 1.00 0.00 H new ATOM 1149 N GLU A 69 -4.257 0.187 -12.651 1.00 0.00 N ATOM 1150 CA GLU A 69 -5.602 -0.320 -12.398 1.00 0.00 C ATOM 1151 C GLU A 69 -6.628 0.805 -12.270 1.00 0.00 C ATOM 1152 O GLU A 69 -7.686 0.759 -12.899 1.00 0.00 O ATOM 1153 CB GLU A 69 -5.611 -1.174 -11.128 1.00 0.00 C ATOM 1154 CG GLU A 69 -6.673 -2.260 -11.137 1.00 0.00 C ATOM 1155 CD GLU A 69 -7.964 -1.819 -10.475 1.00 0.00 C ATOM 1156 OE1 GLU A 69 -8.034 -1.853 -9.229 1.00 0.00 O ATOM 1157 OE2 GLU A 69 -8.906 -1.443 -11.203 1.00 0.00 O ATOM 0 H GLU A 69 -3.632 0.147 -11.846 1.00 0.00 H new ATOM 0 HA GLU A 69 -5.885 -0.929 -13.256 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.631 -1.635 -11.003 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.771 -0.527 -10.265 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -6.879 -2.553 -12.166 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -6.289 -3.142 -10.625 1.00 0.00 H new ATOM 1164 N LYS A 70 -6.322 1.806 -11.452 1.00 0.00 N ATOM 1165 CA LYS A 70 -7.241 2.924 -11.249 1.00 0.00 C ATOM 1166 C LYS A 70 -7.045 4.006 -12.309 1.00 0.00 C ATOM 1167 O LYS A 70 -7.973 4.752 -12.622 1.00 0.00 O ATOM 1168 CB LYS A 70 -7.065 3.520 -9.850 1.00 0.00 C ATOM 1169 CG LYS A 70 -8.081 3.011 -8.841 1.00 0.00 C ATOM 1170 CD LYS A 70 -7.778 1.581 -8.420 1.00 0.00 C ATOM 1171 CE LYS A 70 -8.711 1.115 -7.314 1.00 0.00 C ATOM 1172 NZ LYS A 70 -9.222 -0.261 -7.561 1.00 0.00 N ATOM 0 H LYS A 70 -5.453 1.868 -10.922 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.256 2.537 -11.343 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -6.062 3.291 -9.490 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.141 4.605 -9.914 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -8.080 3.658 -7.964 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -9.081 3.061 -9.273 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -7.874 0.919 -9.281 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -6.745 1.512 -8.079 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -8.184 1.141 -6.360 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -9.551 1.805 -7.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -9.323 -0.762 -6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -10.147 -0.208 -8.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -8.553 -0.776 -8.168 1.00 0.00 H new ATOM 1186 N GLU A 71 -5.837 4.089 -12.857 1.00 0.00 N ATOM 1187 CA GLU A 71 -5.530 5.085 -13.880 1.00 0.00 C ATOM 1188 C GLU A 71 -5.664 6.497 -13.320 1.00 0.00 C ATOM 1189 O GLU A 71 -6.671 7.170 -13.540 1.00 0.00 O ATOM 1190 CB GLU A 71 -6.457 4.913 -15.086 1.00 0.00 C ATOM 1191 CG GLU A 71 -6.412 3.521 -15.695 1.00 0.00 C ATOM 1192 CD GLU A 71 -6.614 3.536 -17.198 1.00 0.00 C ATOM 1193 OE1 GLU A 71 -7.298 4.457 -17.696 1.00 0.00 O ATOM 1194 OE2 GLU A 71 -6.089 2.630 -17.877 1.00 0.00 O ATOM 0 H GLU A 71 -5.056 3.481 -12.611 1.00 0.00 H new ATOM 0 HA GLU A 71 -4.499 4.935 -14.199 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -7.480 5.134 -14.782 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -6.186 5.643 -15.849 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -5.452 3.059 -15.466 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -7.182 2.902 -15.235 1.00 0.00 H new