USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 497 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 Single : A 15 TYR OH : rot 141:sc= 0.438 USER MOD Single : A 16 GLN : amide:sc= -3.93! C(o=-3.9!,f=-8.9!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -2.75 K(o=-2.7,f=-7.3!) USER MOD Single : A 26 SER OG : rot 157:sc= -4.46 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -127:sc= 0.141 USER MOD Single : A 32 SER OG : rot 140:sc= -0.267 USER MOD Single : A 33 GLN : amide:sc= -0.766 X(o=-0.77,f=-0.7) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 138:sc= 1.14 (180deg=-1.14) USER MOD Single : A 44 THR OG1 : rot -18:sc= -2.54 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.694 K(o=-0.69,f=-2.3!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 133:sc= -1.17 (180deg=-2.24!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -158:sc= -6.47! (180deg=-7.89!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.00068) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 110:sc= -1.64 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.878 -9.412 -5.468 1.00 0.00 N ATOM 164 CA CYS A 11 -3.416 -9.762 -4.152 1.00 0.00 C ATOM 165 C CYS A 11 -2.338 -10.396 -3.275 1.00 0.00 C ATOM 166 O CYS A 11 -1.703 -11.380 -3.655 1.00 0.00 O ATOM 167 CB CYS A 11 -4.581 -10.742 -4.294 1.00 0.00 C ATOM 168 SG CYS A 11 -5.832 -10.040 -5.399 1.00 0.00 S ATOM 0 HA CYS A 11 -3.766 -8.843 -3.682 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.224 -11.693 -4.690 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.018 -10.947 -3.317 1.00 0.00 H new ATOM 173 N CYS A 12 -2.139 -9.813 -2.097 1.00 0.00 N ATOM 174 CA CYS A 12 -1.134 -10.318 -1.164 1.00 0.00 C ATOM 175 C CYS A 12 -1.793 -10.808 0.122 1.00 0.00 C ATOM 176 O CYS A 12 -2.954 -10.502 0.396 1.00 0.00 O ATOM 177 CB CYS A 12 -0.121 -9.222 -0.821 1.00 0.00 C ATOM 178 SG CYS A 12 -0.991 -7.755 -0.209 1.00 0.00 S ATOM 0 H CYS A 12 -2.655 -8.997 -1.766 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.619 -11.150 -1.645 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.578 -9.583 -0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.466 -8.967 -1.703 1.00 0.00 H new ATOM 183 N LEU A 13 -1.039 -11.570 0.907 1.00 0.00 N ATOM 184 CA LEU A 13 -1.556 -12.100 2.166 1.00 0.00 C ATOM 185 C LEU A 13 -1.051 -11.268 3.340 1.00 0.00 C ATOM 186 O LEU A 13 -1.759 -11.065 4.327 1.00 0.00 O ATOM 187 CB LEU A 13 -1.116 -13.552 2.358 1.00 0.00 C ATOM 188 CG LEU A 13 -1.838 -14.571 1.473 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.460 -14.337 0.010 1.00 0.00 C ATOM 190 CD2 LEU A 13 -1.425 -15.986 1.886 1.00 0.00 C ATOM 0 H LEU A 13 -0.076 -11.833 0.698 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.644 -12.054 2.129 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.045 -13.620 2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.269 -13.827 3.402 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.915 -14.456 1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.975 -15.063 -0.619 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.753 -13.329 -0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.383 -14.452 -0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.938 -16.713 1.257 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.347 -16.100 1.767 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.695 -16.154 2.929 1.00 0.00 H new ATOM 202 N GLY A 14 0.183 -10.789 3.222 1.00 0.00 N ATOM 203 CA GLY A 14 0.781 -9.977 4.279 1.00 0.00 C ATOM 204 C GLY A 14 0.557 -8.494 4.012 1.00 0.00 C ATOM 205 O GLY A 14 0.040 -8.108 2.963 1.00 0.00 O ATOM 0 H GLY A 14 0.785 -10.946 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.347 -10.248 5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.850 -10.183 4.342 1.00 0.00 H new ATOM 209 N TYR A 15 0.951 -7.664 4.974 1.00 0.00 N ATOM 210 CA TYR A 15 0.787 -6.220 4.834 1.00 0.00 C ATOM 211 C TYR A 15 1.940 -5.482 5.507 1.00 0.00 C ATOM 212 O TYR A 15 2.853 -6.096 6.060 1.00 0.00 O ATOM 213 CB TYR A 15 -0.532 -5.767 5.461 1.00 0.00 C ATOM 214 CG TYR A 15 -1.685 -6.304 4.647 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.168 -7.596 4.886 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.270 -5.511 3.653 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.236 -8.095 4.129 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.336 -6.009 2.897 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.820 -7.301 3.135 1.00 0.00 C ATOM 220 OH TYR A 15 -4.872 -7.793 2.389 1.00 0.00 O ATOM 0 H TYR A 15 1.381 -7.962 5.850 1.00 0.00 H new ATOM 0 HA TYR A 15 0.781 -5.985 3.770 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.600 -6.124 6.489 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.575 -4.678 5.498 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.718 -8.208 5.654 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.898 -4.514 3.470 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.609 -9.092 4.312 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.786 -5.397 2.129 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.527 -7.080 2.237 1.00 0.00 H new ATOM 230 N GLN A 16 1.888 -4.154 5.452 1.00 0.00 N ATOM 231 CA GLN A 16 2.933 -3.331 6.055 1.00 0.00 C ATOM 232 C GLN A 16 3.002 -3.569 7.560 1.00 0.00 C ATOM 233 O GLN A 16 4.077 -3.774 8.124 1.00 0.00 O ATOM 234 CB GLN A 16 2.659 -1.842 5.800 1.00 0.00 C ATOM 235 CG GLN A 16 3.824 -0.990 6.321 1.00 0.00 C ATOM 236 CD GLN A 16 5.116 -1.364 5.598 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.090 -2.024 4.559 1.00 0.00 O ATOM 238 NE2 GLN A 16 6.260 -0.979 6.095 1.00 0.00 N ATOM 0 H GLN A 16 1.140 -3.628 5.000 1.00 0.00 H new ATOM 0 HA GLN A 16 3.883 -3.611 5.599 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.521 -1.668 4.733 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.733 -1.546 6.294 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.607 0.067 6.169 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.943 -1.140 7.394 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.284 -0.432 6.956 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.130 -1.225 5.623 1.00 0.00 H new ATOM 247 N LYS A 17 1.842 -3.522 8.203 1.00 0.00 N ATOM 248 CA LYS A 17 1.771 -3.715 9.651 1.00 0.00 C ATOM 249 C LYS A 17 2.580 -2.639 10.383 1.00 0.00 C ATOM 250 O LYS A 17 2.937 -2.807 11.550 1.00 0.00 O ATOM 251 CB LYS A 17 2.313 -5.094 10.036 1.00 0.00 C ATOM 252 CG LYS A 17 1.669 -5.548 11.347 1.00 0.00 C ATOM 253 CD LYS A 17 2.489 -6.690 11.951 1.00 0.00 C ATOM 254 CE LYS A 17 1.954 -7.021 13.346 1.00 0.00 C ATOM 255 NZ LYS A 17 2.121 -8.478 13.610 1.00 0.00 N ATOM 0 H LYS A 17 0.943 -3.354 7.752 1.00 0.00 H new ATOM 0 HA LYS A 17 0.724 -3.640 9.945 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.100 -5.814 9.246 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.397 -5.053 10.146 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.617 -4.714 12.047 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.646 -5.877 11.167 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.433 -7.570 11.310 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.539 -6.405 12.011 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.488 -6.441 14.099 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.902 -6.746 13.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.757 -8.703 14.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.593 -9.022 12.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.129 -8.727 13.558 1.00 0.00 H new ATOM 269 N ARG A 18 2.863 -1.532 9.692 1.00 0.00 N ATOM 270 CA ARG A 18 3.624 -0.439 10.289 1.00 0.00 C ATOM 271 C ARG A 18 3.210 0.892 9.644 1.00 0.00 C ATOM 272 O ARG A 18 3.013 0.952 8.431 1.00 0.00 O ATOM 273 CB ARG A 18 5.125 -0.645 10.074 1.00 0.00 C ATOM 274 CG ARG A 18 5.618 -1.813 10.932 1.00 0.00 C ATOM 275 CD ARG A 18 5.466 -1.462 12.414 1.00 0.00 C ATOM 276 NE ARG A 18 6.319 -2.322 13.239 1.00 0.00 N ATOM 277 CZ ARG A 18 6.429 -2.154 14.564 1.00 0.00 C ATOM 278 NH1 ARG A 18 5.773 -1.205 15.188 1.00 0.00 N ATOM 279 NH2 ARG A 18 7.205 -2.951 15.248 1.00 0.00 N ATOM 0 H ARG A 18 2.578 -1.372 8.726 1.00 0.00 H new ATOM 0 HA ARG A 18 3.414 -0.420 11.359 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.327 -0.845 9.022 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.667 0.264 10.335 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.048 -2.713 10.701 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.662 -2.029 10.704 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.731 -0.417 12.575 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.425 -1.577 12.715 1.00 0.00 H new ATOM 0 HE ARG A 18 6.845 -3.072 12.791 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.164 -0.577 14.664 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.872 -1.095 16.197 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.720 -3.692 14.773 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.296 -2.832 16.257 1.00 0.00 H new ATOM 293 N PRO A 19 3.067 1.975 10.428 1.00 0.00 N ATOM 294 CA PRO A 19 2.670 3.281 9.877 1.00 0.00 C ATOM 295 C PRO A 19 3.841 4.080 9.310 1.00 0.00 C ATOM 296 O PRO A 19 4.813 4.371 10.008 1.00 0.00 O ATOM 297 CB PRO A 19 2.069 3.975 11.092 1.00 0.00 C ATOM 298 CG PRO A 19 2.671 3.316 12.329 1.00 0.00 C ATOM 299 CD PRO A 19 3.281 1.981 11.894 1.00 0.00 C ATOM 0 HA PRO A 19 1.991 3.184 9.030 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.293 5.042 11.076 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.983 3.877 11.093 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.432 3.958 12.772 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.906 3.157 13.089 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.339 1.920 12.147 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.789 1.137 12.377 1.00 0.00 H new ATOM 307 N LEU A 20 3.729 4.431 8.031 1.00 0.00 N ATOM 308 CA LEU A 20 4.777 5.203 7.360 1.00 0.00 C ATOM 309 C LEU A 20 4.312 6.650 7.153 1.00 0.00 C ATOM 310 O LEU A 20 3.115 6.933 7.211 1.00 0.00 O ATOM 311 CB LEU A 20 5.132 4.592 5.990 1.00 0.00 C ATOM 312 CG LEU A 20 4.735 3.124 5.782 1.00 0.00 C ATOM 313 CD1 LEU A 20 5.242 2.647 4.421 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.355 2.264 6.884 1.00 0.00 C ATOM 0 H LEU A 20 2.931 4.196 7.441 1.00 0.00 H new ATOM 0 HA LEU A 20 5.663 5.181 7.995 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.655 5.190 5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.208 4.680 5.844 1.00 0.00 H new ATOM 0 HG LEU A 20 3.649 3.035 5.819 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.960 1.605 4.273 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.800 3.258 3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.328 2.738 4.385 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.072 1.222 6.735 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.441 2.354 6.848 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.995 2.602 7.856 1.00 0.00 H new ATOM 326 N PRO A 21 5.244 7.585 6.902 1.00 0.00 N ATOM 327 CA PRO A 21 4.886 8.998 6.682 1.00 0.00 C ATOM 328 C PRO A 21 4.449 9.268 5.246 1.00 0.00 C ATOM 329 O PRO A 21 5.052 8.774 4.295 1.00 0.00 O ATOM 330 CB PRO A 21 6.194 9.718 6.995 1.00 0.00 C ATOM 331 CG PRO A 21 7.319 8.710 6.781 1.00 0.00 C ATOM 332 CD PRO A 21 6.698 7.309 6.821 1.00 0.00 C ATOM 0 HA PRO A 21 4.041 9.319 7.291 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.323 10.584 6.345 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.196 10.086 8.021 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.812 8.883 5.824 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.079 8.814 7.555 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.949 6.732 5.931 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.048 6.738 7.681 1.00 0.00 H new ATOM 340 N GLN A 22 3.396 10.067 5.101 1.00 0.00 N ATOM 341 CA GLN A 22 2.886 10.408 3.773 1.00 0.00 C ATOM 342 C GLN A 22 3.853 11.337 3.025 1.00 0.00 C ATOM 343 O GLN A 22 3.678 11.595 1.834 1.00 0.00 O ATOM 344 CB GLN A 22 1.525 11.103 3.895 1.00 0.00 C ATOM 345 CG GLN A 22 0.907 11.280 2.504 1.00 0.00 C ATOM 346 CD GLN A 22 1.170 12.697 1.998 1.00 0.00 C ATOM 347 OE1 GLN A 22 2.070 13.382 2.484 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.428 13.181 1.040 1.00 0.00 N ATOM 0 H GLN A 22 2.883 10.487 5.876 1.00 0.00 H new ATOM 0 HA GLN A 22 2.784 9.480 3.210 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.860 10.513 4.526 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.644 12.074 4.377 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.331 10.552 1.812 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.166 11.092 2.546 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.318 12.614 0.637 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.594 14.126 0.694 1.00 0.00 H new ATOM 357 N VAL A 23 4.868 11.847 3.731 1.00 0.00 N ATOM 358 CA VAL A 23 5.843 12.753 3.125 1.00 0.00 C ATOM 359 C VAL A 23 6.445 12.166 1.843 1.00 0.00 C ATOM 360 O VAL A 23 6.591 12.859 0.837 1.00 0.00 O ATOM 361 CB VAL A 23 6.959 13.063 4.139 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.733 11.787 4.483 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.924 14.093 3.553 1.00 0.00 C ATOM 0 H VAL A 23 5.033 11.648 4.718 1.00 0.00 H new ATOM 0 HA VAL A 23 5.325 13.673 2.853 1.00 0.00 H new ATOM 0 HB VAL A 23 6.503 13.462 5.045 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.519 12.021 5.201 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.052 11.054 4.916 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.179 11.377 3.577 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.711 14.307 4.276 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.368 13.697 2.640 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.382 15.011 3.324 1.00 0.00 H new ATOM 373 N LEU A 24 6.785 10.888 1.895 1.00 0.00 N ATOM 374 CA LEU A 24 7.366 10.218 0.737 1.00 0.00 C ATOM 375 C LEU A 24 6.270 9.554 -0.097 1.00 0.00 C ATOM 376 O LEU A 24 6.390 9.410 -1.313 1.00 0.00 O ATOM 377 CB LEU A 24 8.406 9.168 1.194 1.00 0.00 C ATOM 378 CG LEU A 24 7.949 7.692 1.221 1.00 0.00 C ATOM 379 CD1 LEU A 24 9.136 6.798 1.571 1.00 0.00 C ATOM 380 CD2 LEU A 24 6.831 7.504 2.260 1.00 0.00 C ATOM 0 H LEU A 24 6.671 10.296 2.718 1.00 0.00 H new ATOM 0 HA LEU A 24 7.869 10.961 0.119 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.273 9.242 0.537 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.741 9.437 2.196 1.00 0.00 H new ATOM 0 HG LEU A 24 7.566 7.418 0.238 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.814 5.757 1.590 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.918 6.922 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.524 7.076 2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.516 6.461 2.271 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.201 7.782 3.247 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.982 8.136 2.000 1.00 0.00 H new ATOM 392 N LEU A 25 5.217 9.123 0.586 1.00 0.00 N ATOM 393 CA LEU A 25 4.118 8.440 -0.085 1.00 0.00 C ATOM 394 C LEU A 25 3.473 9.329 -1.140 1.00 0.00 C ATOM 395 O LEU A 25 3.442 10.554 -1.016 1.00 0.00 O ATOM 396 CB LEU A 25 3.056 8.001 0.924 1.00 0.00 C ATOM 397 CG LEU A 25 2.352 6.678 0.602 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.392 5.578 0.371 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.452 6.286 1.775 1.00 0.00 C ATOM 0 H LEU A 25 5.101 9.232 1.593 1.00 0.00 H new ATOM 0 HA LEU A 25 4.536 7.561 -0.576 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.524 7.915 1.905 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.303 8.785 0.998 1.00 0.00 H new ATOM 0 HG LEU A 25 1.752 6.800 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.885 4.640 0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.036 5.855 -0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.996 5.454 1.270 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.950 5.345 1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.057 6.168 2.674 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.707 7.065 1.938 1.00 0.00 H new ATOM 411 N SER A 26 2.963 8.685 -2.183 1.00 0.00 N ATOM 412 CA SER A 26 2.316 9.411 -3.276 1.00 0.00 C ATOM 413 C SER A 26 0.821 9.095 -3.331 1.00 0.00 C ATOM 414 O SER A 26 -0.018 9.956 -3.063 1.00 0.00 O ATOM 415 CB SER A 26 2.951 9.045 -4.620 1.00 0.00 C ATOM 416 OG SER A 26 4.271 8.566 -4.403 1.00 0.00 O ATOM 0 H SER A 26 2.983 7.672 -2.298 1.00 0.00 H new ATOM 0 HA SER A 26 2.452 10.476 -3.087 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.354 8.284 -5.122 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.971 9.916 -5.274 1.00 0.00 H new ATOM 0 HG SER A 26 4.543 8.003 -5.158 1.00 0.00 H new ATOM 422 N SER A 27 0.498 7.855 -3.692 1.00 0.00 N ATOM 423 CA SER A 27 -0.902 7.442 -3.789 1.00 0.00 C ATOM 424 C SER A 27 -1.047 5.946 -3.503 1.00 0.00 C ATOM 425 O SER A 27 -0.108 5.292 -3.050 1.00 0.00 O ATOM 426 CB SER A 27 -1.446 7.739 -5.188 1.00 0.00 C ATOM 427 OG SER A 27 -0.868 6.831 -6.118 1.00 0.00 O ATOM 0 H SER A 27 1.175 7.127 -3.920 1.00 0.00 H new ATOM 0 HA SER A 27 -1.470 8.004 -3.048 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.532 7.645 -5.196 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.213 8.765 -5.471 1.00 0.00 H new ATOM 0 HG SER A 27 -1.215 7.017 -7.015 1.00 0.00 H new ATOM 433 N TRP A 28 -2.239 5.419 -3.774 1.00 0.00 N ATOM 434 CA TRP A 28 -2.515 4.001 -3.546 1.00 0.00 C ATOM 435 C TRP A 28 -3.496 3.482 -4.593 1.00 0.00 C ATOM 436 O TRP A 28 -4.416 4.190 -5.002 1.00 0.00 O ATOM 437 CB TRP A 28 -3.121 3.790 -2.153 1.00 0.00 C ATOM 438 CG TRP A 28 -4.310 4.685 -1.983 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.260 5.970 -1.562 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.716 4.388 -2.225 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.545 6.482 -1.533 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.478 5.545 -1.934 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.399 3.238 -2.664 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.867 5.559 -2.078 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.796 3.251 -2.808 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.528 4.410 -2.517 1.00 0.00 C ATOM 0 H TRP A 28 -3.026 5.948 -4.150 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.574 3.456 -3.619 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.416 2.748 -2.027 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.378 4.006 -1.385 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.363 6.508 -1.293 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.775 7.435 -1.250 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.845 2.339 -2.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.427 6.454 -1.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.309 2.362 -3.145 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.602 4.415 -2.632 1.00 0.00 H new ATOM 457 N TYR A 29 -3.300 2.234 -5.022 1.00 0.00 N ATOM 458 CA TYR A 29 -4.194 1.644 -6.019 1.00 0.00 C ATOM 459 C TYR A 29 -4.856 0.367 -5.461 1.00 0.00 C ATOM 460 O TYR A 29 -4.198 -0.426 -4.786 1.00 0.00 O ATOM 461 CB TYR A 29 -3.431 1.348 -7.333 1.00 0.00 C ATOM 462 CG TYR A 29 -2.630 0.059 -7.255 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.352 0.050 -6.682 1.00 0.00 C ATOM 464 CD2 TYR A 29 -3.173 -1.126 -7.770 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.621 -1.143 -6.625 1.00 0.00 C ATOM 466 CE2 TYR A 29 -2.440 -2.317 -7.714 1.00 0.00 C ATOM 467 CZ TYR A 29 -1.164 -2.325 -7.140 1.00 0.00 C ATOM 468 OH TYR A 29 -0.440 -3.499 -7.085 1.00 0.00 O ATOM 0 H TYR A 29 -2.547 1.624 -4.703 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.982 2.363 -6.246 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.142 1.283 -8.157 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.760 2.178 -7.556 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.931 0.962 -6.285 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.159 -1.120 -8.211 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.364 -1.151 -6.182 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.859 -3.229 -8.113 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.963 -4.225 -7.485 1.00 0.00 H new ATOM 478 N PRO A 30 -6.158 0.149 -5.725 1.00 0.00 N ATOM 479 CA PRO A 30 -6.862 -1.044 -5.222 1.00 0.00 C ATOM 480 C PRO A 30 -6.643 -2.274 -6.100 1.00 0.00 C ATOM 481 O PRO A 30 -6.387 -2.163 -7.299 1.00 0.00 O ATOM 482 CB PRO A 30 -8.320 -0.605 -5.269 1.00 0.00 C ATOM 483 CG PRO A 30 -8.421 0.505 -6.309 1.00 0.00 C ATOM 484 CD PRO A 30 -7.010 1.058 -6.530 1.00 0.00 C ATOM 0 HA PRO A 30 -6.512 -1.348 -4.236 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.966 -1.442 -5.535 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.647 -0.248 -4.292 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.832 0.120 -7.242 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.092 1.292 -5.966 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.732 1.042 -7.584 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.926 2.091 -6.194 1.00 0.00 H new ATOM 492 N THR A 31 -6.750 -3.448 -5.486 1.00 0.00 N ATOM 493 CA THR A 31 -6.567 -4.699 -6.215 1.00 0.00 C ATOM 494 C THR A 31 -7.907 -5.407 -6.396 1.00 0.00 C ATOM 495 O THR A 31 -8.940 -4.946 -5.910 1.00 0.00 O ATOM 496 CB THR A 31 -5.606 -5.625 -5.461 1.00 0.00 C ATOM 497 OG1 THR A 31 -5.523 -6.876 -6.128 1.00 0.00 O ATOM 498 CG2 THR A 31 -6.111 -5.838 -4.033 1.00 0.00 C ATOM 0 H THR A 31 -6.961 -3.560 -4.494 1.00 0.00 H new ATOM 0 HA THR A 31 -6.146 -4.463 -7.192 1.00 0.00 H new ATOM 0 HB THR A 31 -4.617 -5.167 -5.430 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.709 -7.598 -5.493 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.426 -6.497 -3.499 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.166 -4.878 -3.519 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.102 -6.291 -4.061 1.00 0.00 H new ATOM 506 N SER A 32 -7.876 -6.530 -7.102 1.00 0.00 N ATOM 507 CA SER A 32 -9.091 -7.302 -7.347 1.00 0.00 C ATOM 508 C SER A 32 -9.615 -7.896 -6.043 1.00 0.00 C ATOM 509 O SER A 32 -8.841 -8.301 -5.175 1.00 0.00 O ATOM 510 CB SER A 32 -8.818 -8.433 -8.337 1.00 0.00 C ATOM 511 OG SER A 32 -9.988 -8.676 -9.107 1.00 0.00 O ATOM 0 H SER A 32 -7.030 -6.926 -7.513 1.00 0.00 H new ATOM 0 HA SER A 32 -9.839 -6.629 -7.766 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.987 -8.167 -8.991 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.526 -9.337 -7.803 1.00 0.00 H new ATOM 0 HG SER A 32 -9.737 -8.846 -10.039 1.00 0.00 H new ATOM 517 N GLN A 33 -10.938 -7.941 -5.915 1.00 0.00 N ATOM 518 CA GLN A 33 -11.560 -8.485 -4.716 1.00 0.00 C ATOM 519 C GLN A 33 -11.982 -9.938 -4.932 1.00 0.00 C ATOM 520 O GLN A 33 -12.924 -10.423 -4.306 1.00 0.00 O ATOM 521 CB GLN A 33 -12.792 -7.661 -4.342 1.00 0.00 C ATOM 522 CG GLN A 33 -13.737 -7.556 -5.545 1.00 0.00 C ATOM 523 CD GLN A 33 -13.538 -6.212 -6.239 1.00 0.00 C ATOM 524 OE1 GLN A 33 -13.282 -6.158 -7.442 1.00 0.00 O ATOM 525 NE2 GLN A 33 -13.643 -5.112 -5.545 1.00 0.00 N ATOM 0 H GLN A 33 -11.594 -7.610 -6.622 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.827 -8.442 -3.910 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.309 -8.125 -3.502 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.489 -6.665 -4.019 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.543 -8.369 -6.244 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -14.772 -7.657 -5.217 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.855 -5.156 -4.548 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -13.513 -4.208 -5.999 1.00 0.00 H new ATOM 534 N LEU A 34 -11.275 -10.630 -5.824 1.00 0.00 N ATOM 535 CA LEU A 34 -11.587 -12.026 -6.111 1.00 0.00 C ATOM 536 C LEU A 34 -10.406 -12.919 -5.744 1.00 0.00 C ATOM 537 O LEU A 34 -10.149 -13.934 -6.391 1.00 0.00 O ATOM 538 CB LEU A 34 -11.902 -12.202 -7.596 1.00 0.00 C ATOM 539 CG LEU A 34 -10.819 -11.690 -8.552 1.00 0.00 C ATOM 540 CD1 LEU A 34 -9.867 -12.830 -8.905 1.00 0.00 C ATOM 541 CD2 LEU A 34 -11.475 -11.158 -9.827 1.00 0.00 C ATOM 0 H LEU A 34 -10.491 -10.251 -6.355 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.456 -12.311 -5.517 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -12.069 -13.261 -7.794 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.836 -11.685 -7.818 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.259 -10.889 -8.070 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -9.098 -12.464 -9.585 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -9.398 -13.207 -7.996 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.424 -13.634 -9.386 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.705 -10.794 -10.507 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -12.036 -11.959 -10.309 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -12.152 -10.342 -9.575 1.00 0.00 H new ATOM 553 N CYS A 35 -9.687 -12.525 -4.695 1.00 0.00 N ATOM 554 CA CYS A 35 -8.528 -13.291 -4.246 1.00 0.00 C ATOM 555 C CYS A 35 -8.777 -13.858 -2.852 1.00 0.00 C ATOM 556 O CYS A 35 -9.878 -13.754 -2.311 1.00 0.00 O ATOM 557 CB CYS A 35 -7.278 -12.406 -4.207 1.00 0.00 C ATOM 558 SG CYS A 35 -7.050 -11.597 -5.811 1.00 0.00 S ATOM 0 H CYS A 35 -9.884 -11.689 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.370 -14.107 -4.951 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.376 -11.656 -3.422 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.402 -13.008 -3.965 1.00 0.00 H new ATOM 563 N SER A 36 -7.740 -14.459 -2.275 1.00 0.00 N ATOM 564 CA SER A 36 -7.854 -15.040 -0.940 1.00 0.00 C ATOM 565 C SER A 36 -7.675 -13.963 0.125 1.00 0.00 C ATOM 566 O SER A 36 -8.285 -14.015 1.193 1.00 0.00 O ATOM 567 CB SER A 36 -6.797 -16.125 -0.735 1.00 0.00 C ATOM 568 OG SER A 36 -7.040 -16.790 0.498 1.00 0.00 O ATOM 0 H SER A 36 -6.820 -14.556 -2.705 1.00 0.00 H new ATOM 0 HA SER A 36 -8.847 -15.481 -0.849 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.827 -16.839 -1.558 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.801 -15.683 -0.733 1.00 0.00 H new ATOM 0 HG SER A 36 -6.365 -17.488 0.632 1.00 0.00 H new ATOM 574 N LYS A 37 -6.828 -12.984 -0.181 1.00 0.00 N ATOM 575 CA LYS A 37 -6.569 -11.892 0.752 1.00 0.00 C ATOM 576 C LYS A 37 -6.413 -10.570 -0.007 1.00 0.00 C ATOM 577 O LYS A 37 -5.303 -10.193 -0.379 1.00 0.00 O ATOM 578 CB LYS A 37 -5.291 -12.161 1.551 1.00 0.00 C ATOM 579 CG LYS A 37 -5.144 -11.111 2.656 1.00 0.00 C ATOM 580 CD LYS A 37 -5.677 -11.674 3.975 1.00 0.00 C ATOM 581 CE LYS A 37 -4.538 -12.357 4.739 1.00 0.00 C ATOM 582 NZ LYS A 37 -3.964 -11.405 5.730 1.00 0.00 N ATOM 0 H LYS A 37 -6.313 -12.924 -1.060 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.415 -11.824 1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.326 -13.159 1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.424 -12.132 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.097 -10.829 2.766 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.691 -10.207 2.388 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.104 -10.873 4.578 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.477 -12.388 3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.909 -13.247 5.247 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.765 -12.685 4.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.783 -11.903 6.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.071 -11.018 5.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.636 -10.629 5.895 1.00 0.00 H new ATOM 596 N PRO A 38 -7.520 -9.848 -0.253 1.00 0.00 N ATOM 597 CA PRO A 38 -7.468 -8.567 -0.982 1.00 0.00 C ATOM 598 C PRO A 38 -7.079 -7.392 -0.086 1.00 0.00 C ATOM 599 O PRO A 38 -7.007 -7.519 1.135 1.00 0.00 O ATOM 600 CB PRO A 38 -8.900 -8.417 -1.478 1.00 0.00 C ATOM 601 CG PRO A 38 -9.786 -9.242 -0.550 1.00 0.00 C ATOM 602 CD PRO A 38 -8.882 -10.250 0.169 1.00 0.00 C ATOM 0 HA PRO A 38 -6.715 -8.566 -1.770 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.203 -7.370 -1.469 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.990 -8.766 -2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.292 -8.599 0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.561 -9.758 -1.117 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.000 -10.196 1.251 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.108 -11.275 -0.125 1.00 0.00 H new ATOM 610 N GLY A 39 -6.831 -6.248 -0.717 1.00 0.00 N ATOM 611 CA GLY A 39 -6.448 -5.046 0.018 1.00 0.00 C ATOM 612 C GLY A 39 -6.039 -3.942 -0.949 1.00 0.00 C ATOM 613 O GLY A 39 -6.665 -3.748 -1.990 1.00 0.00 O ATOM 0 H GLY A 39 -6.888 -6.128 -1.728 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.281 -4.708 0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.622 -5.272 0.693 1.00 0.00 H new ATOM 617 N VAL A 40 -4.976 -3.221 -0.599 1.00 0.00 N ATOM 618 CA VAL A 40 -4.492 -2.141 -1.455 1.00 0.00 C ATOM 619 C VAL A 40 -2.983 -1.981 -1.312 1.00 0.00 C ATOM 620 O VAL A 40 -2.437 -2.050 -0.212 1.00 0.00 O ATOM 621 CB VAL A 40 -5.165 -0.813 -1.099 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.814 0.233 -2.154 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.682 -1.001 -1.058 1.00 0.00 C ATOM 0 H VAL A 40 -4.441 -3.362 0.258 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.739 -2.404 -2.484 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.814 -0.481 -0.122 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.293 1.179 -1.902 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.733 0.370 -2.185 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.165 -0.102 -3.130 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.159 -0.054 -0.804 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.034 -1.335 -2.034 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.936 -1.748 -0.306 1.00 0.00 H new ATOM 633 N ILE A 41 -2.320 -1.757 -2.440 1.00 0.00 N ATOM 634 CA ILE A 41 -0.874 -1.578 -2.442 1.00 0.00 C ATOM 635 C ILE A 41 -0.540 -0.093 -2.620 1.00 0.00 C ATOM 636 O ILE A 41 -0.907 0.530 -3.616 1.00 0.00 O ATOM 637 CB ILE A 41 -0.245 -2.429 -3.566 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.256 -3.897 -3.134 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.206 -2.009 -3.851 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.662 -4.472 -3.314 1.00 0.00 C ATOM 0 H ILE A 41 -2.757 -1.695 -3.359 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.460 -1.911 -1.490 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.828 -2.280 -4.475 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.460 -4.467 -3.727 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.053 -3.983 -2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.615 -2.630 -4.648 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.228 -0.964 -4.159 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.805 -2.135 -2.949 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.670 -5.518 -3.006 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.367 -3.909 -2.702 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.953 -4.400 -4.362 1.00 0.00 H new ATOM 652 N PHE A 42 0.161 0.459 -1.634 1.00 0.00 N ATOM 653 CA PHE A 42 0.547 1.867 -1.672 1.00 0.00 C ATOM 654 C PHE A 42 1.780 2.060 -2.548 1.00 0.00 C ATOM 655 O PHE A 42 2.682 1.226 -2.562 1.00 0.00 O ATOM 656 CB PHE A 42 0.869 2.369 -0.263 1.00 0.00 C ATOM 657 CG PHE A 42 -0.389 2.869 0.403 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.260 1.965 1.023 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.683 4.237 0.403 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.425 2.430 1.643 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.847 4.702 1.023 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.719 3.799 1.643 1.00 0.00 C ATOM 0 H PHE A 42 0.472 -0.044 -0.803 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.289 2.431 -2.085 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.309 1.565 0.327 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.608 3.169 -0.312 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.033 0.909 1.023 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.011 4.934 -0.076 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.097 1.733 2.121 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.073 5.758 1.024 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.618 4.158 2.121 1.00 0.00 H new ATOM 672 N LEU A 43 1.810 3.176 -3.268 1.00 0.00 N ATOM 673 CA LEU A 43 2.943 3.482 -4.138 1.00 0.00 C ATOM 674 C LEU A 43 3.627 4.759 -3.669 1.00 0.00 C ATOM 675 O LEU A 43 3.092 5.857 -3.829 1.00 0.00 O ATOM 676 CB LEU A 43 2.473 3.675 -5.581 1.00 0.00 C ATOM 677 CG LEU A 43 2.359 2.392 -6.407 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.454 1.395 -5.681 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.754 2.722 -7.773 1.00 0.00 C ATOM 0 H LEU A 43 1.071 3.879 -3.268 1.00 0.00 H new ATOM 0 HA LEU A 43 3.643 2.648 -4.094 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.500 4.166 -5.567 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.164 4.351 -6.084 1.00 0.00 H new ATOM 0 HG LEU A 43 3.349 1.955 -6.539 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.373 0.481 -6.270 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.879 1.161 -4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.464 1.831 -5.550 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.671 1.810 -8.364 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.764 3.157 -7.637 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.395 3.434 -8.292 1.00 0.00 H new ATOM 691 N THR A 44 4.814 4.614 -3.086 1.00 0.00 N ATOM 692 CA THR A 44 5.545 5.779 -2.603 1.00 0.00 C ATOM 693 C THR A 44 6.074 6.592 -3.780 1.00 0.00 C ATOM 694 O THR A 44 6.035 6.148 -4.927 1.00 0.00 O ATOM 695 CB THR A 44 6.714 5.350 -1.717 1.00 0.00 C ATOM 696 OG1 THR A 44 7.644 4.609 -2.494 1.00 0.00 O ATOM 697 CG2 THR A 44 6.198 4.480 -0.569 1.00 0.00 C ATOM 0 H THR A 44 5.282 3.720 -2.939 1.00 0.00 H new ATOM 0 HA THR A 44 4.861 6.392 -2.016 1.00 0.00 H new ATOM 0 HB THR A 44 7.202 6.234 -1.306 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.209 4.297 -3.315 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.034 4.176 0.061 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.484 5.049 0.026 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.709 3.595 -0.975 1.00 0.00 H new ATOM 705 N LYS A 45 6.568 7.792 -3.483 1.00 0.00 N ATOM 706 CA LYS A 45 7.102 8.668 -4.526 1.00 0.00 C ATOM 707 C LYS A 45 8.259 7.993 -5.256 1.00 0.00 C ATOM 708 O LYS A 45 8.226 7.814 -6.473 1.00 0.00 O ATOM 709 CB LYS A 45 7.593 9.985 -3.918 1.00 0.00 C ATOM 710 CG LYS A 45 6.454 11.011 -3.921 1.00 0.00 C ATOM 711 CD LYS A 45 6.479 11.821 -2.617 1.00 0.00 C ATOM 712 CE LYS A 45 6.214 13.298 -2.922 1.00 0.00 C ATOM 713 NZ LYS A 45 4.749 13.561 -2.865 1.00 0.00 N ATOM 0 H LYS A 45 6.610 8.178 -2.540 1.00 0.00 H new ATOM 0 HA LYS A 45 6.300 8.872 -5.235 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.943 9.818 -2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.440 10.366 -4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.556 11.679 -4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.495 10.503 -4.026 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.725 11.441 -1.927 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.446 11.709 -2.126 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.736 13.928 -2.202 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.602 13.552 -3.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.568 14.564 -3.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.262 12.969 -3.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.392 13.334 -1.915 1.00 0.00 H new ATOM 727 N ARG A 46 9.286 7.626 -4.496 1.00 0.00 N ATOM 728 CA ARG A 46 10.458 6.975 -5.077 1.00 0.00 C ATOM 729 C ARG A 46 10.832 5.694 -4.322 1.00 0.00 C ATOM 730 O ARG A 46 11.827 5.047 -4.648 1.00 0.00 O ATOM 731 CB ARG A 46 11.652 7.923 -5.034 1.00 0.00 C ATOM 732 CG ARG A 46 12.796 7.347 -5.871 1.00 0.00 C ATOM 733 CD ARG A 46 13.679 8.487 -6.382 1.00 0.00 C ATOM 734 NE ARG A 46 14.988 7.979 -6.798 1.00 0.00 N ATOM 735 CZ ARG A 46 15.984 8.796 -7.171 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.829 10.099 -7.179 1.00 0.00 N ATOM 737 NH2 ARG A 46 17.129 8.286 -7.532 1.00 0.00 N ATOM 0 H ARG A 46 9.332 7.766 -3.487 1.00 0.00 H new ATOM 0 HA ARG A 46 10.206 6.716 -6.105 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.365 8.902 -5.417 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.978 8.066 -4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.388 6.656 -5.271 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.396 6.778 -6.710 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.192 8.983 -7.222 1.00 0.00 H new ATOM 0 HD3 ARG A 46 13.805 9.235 -5.599 1.00 0.00 H new ATOM 0 HE ARG A 46 15.147 6.972 -6.804 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.938 10.508 -6.898 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.600 10.702 -7.466 1.00 0.00 H new ATOM 0 HH21 ARG A 46 17.260 7.275 -7.529 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.893 8.899 -7.817 1.00 0.00 H new ATOM 751 N GLY A 47 10.046 5.335 -3.307 1.00 0.00 N ATOM 752 CA GLY A 47 10.335 4.140 -2.529 1.00 0.00 C ATOM 753 C GLY A 47 9.932 2.879 -3.283 1.00 0.00 C ATOM 754 O GLY A 47 10.537 2.520 -4.293 1.00 0.00 O ATOM 0 H GLY A 47 9.216 5.849 -3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.399 4.103 -2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.803 4.184 -1.579 1.00 0.00 H new ATOM 758 N ARG A 48 8.907 2.207 -2.771 1.00 0.00 N ATOM 759 CA ARG A 48 8.429 0.973 -3.393 1.00 0.00 C ATOM 760 C ARG A 48 6.950 0.754 -3.087 1.00 0.00 C ATOM 761 O ARG A 48 6.283 1.617 -2.514 1.00 0.00 O ATOM 762 CB ARG A 48 9.241 -0.224 -2.876 1.00 0.00 C ATOM 763 CG ARG A 48 10.309 -0.607 -3.903 1.00 0.00 C ATOM 764 CD ARG A 48 10.696 -2.075 -3.714 1.00 0.00 C ATOM 765 NE ARG A 48 12.103 -2.288 -4.064 1.00 0.00 N ATOM 766 CZ ARG A 48 13.103 -1.937 -3.242 1.00 0.00 C ATOM 767 NH1 ARG A 48 12.863 -1.382 -2.077 1.00 0.00 N ATOM 768 NH2 ARG A 48 14.337 -2.151 -3.608 1.00 0.00 N ATOM 0 H ARG A 48 8.394 2.490 -1.936 1.00 0.00 H new ATOM 0 HA ARG A 48 8.556 1.061 -4.472 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.711 0.027 -1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.580 -1.071 -2.691 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.932 -0.447 -4.913 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.186 0.029 -3.786 1.00 0.00 H new ATOM 0 HD2 ARG A 48 10.524 -2.371 -2.679 1.00 0.00 H new ATOM 0 HD3 ARG A 48 10.062 -2.707 -4.336 1.00 0.00 H new ATOM 0 HE ARG A 48 12.329 -2.717 -4.961 1.00 0.00 H new ATOM 0 HH11 ARG A 48 11.902 -1.210 -1.782 1.00 0.00 H new ATOM 0 HH12 ARG A 48 13.638 -1.122 -1.466 1.00 0.00 H new ATOM 0 HH21 ARG A 48 14.534 -2.581 -4.512 1.00 0.00 H new ATOM 0 HH22 ARG A 48 15.105 -1.888 -2.991 1.00 0.00 H new ATOM 782 N GLN A 49 6.449 -0.422 -3.464 1.00 0.00 N ATOM 783 CA GLN A 49 5.054 -0.762 -3.213 1.00 0.00 C ATOM 784 C GLN A 49 4.898 -1.294 -1.791 1.00 0.00 C ATOM 785 O GLN A 49 5.859 -1.772 -1.188 1.00 0.00 O ATOM 786 CB GLN A 49 4.576 -1.828 -4.201 1.00 0.00 C ATOM 787 CG GLN A 49 4.062 -1.152 -5.475 1.00 0.00 C ATOM 788 CD GLN A 49 5.186 -1.084 -6.505 1.00 0.00 C ATOM 789 OE1 GLN A 49 6.086 -1.922 -6.508 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.185 -0.124 -7.389 1.00 0.00 N ATOM 0 H GLN A 49 6.985 -1.148 -3.940 1.00 0.00 H new ATOM 0 HA GLN A 49 4.453 0.138 -3.339 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.393 -2.508 -4.442 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.785 -2.428 -3.751 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.217 -1.709 -5.879 1.00 0.00 H new ATOM 0 HG3 GLN A 49 3.702 -0.149 -5.247 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.438 0.571 -7.386 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.931 -0.069 -8.083 1.00 0.00 H new ATOM 799 N VAL A 50 3.682 -1.206 -1.257 1.00 0.00 N ATOM 800 CA VAL A 50 3.429 -1.681 0.102 1.00 0.00 C ATOM 801 C VAL A 50 1.981 -2.141 0.259 1.00 0.00 C ATOM 802 O VAL A 50 1.044 -1.378 0.033 1.00 0.00 O ATOM 803 CB VAL A 50 3.707 -0.563 1.117 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.495 -1.078 2.544 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.152 -0.091 0.975 1.00 0.00 C ATOM 0 H VAL A 50 2.869 -0.817 -1.734 1.00 0.00 H new ATOM 0 HA VAL A 50 4.095 -2.524 0.288 1.00 0.00 H new ATOM 0 HB VAL A 50 3.022 0.262 0.923 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.695 -0.276 3.254 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.465 -1.416 2.660 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.173 -1.909 2.735 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.348 0.703 1.696 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.827 -0.926 1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.314 0.288 -0.034 1.00 0.00 H new ATOM 815 N CYS A 51 1.816 -3.392 0.680 1.00 0.00 N ATOM 816 CA CYS A 51 0.482 -3.941 0.899 1.00 0.00 C ATOM 817 C CYS A 51 -0.095 -3.360 2.184 1.00 0.00 C ATOM 818 O CYS A 51 0.461 -3.547 3.266 1.00 0.00 O ATOM 819 CB CYS A 51 0.542 -5.466 1.024 1.00 0.00 C ATOM 820 SG CYS A 51 0.270 -6.226 -0.596 1.00 0.00 S ATOM 0 H CYS A 51 2.581 -4.038 0.874 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.148 -3.680 0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.511 -5.770 1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.213 -5.812 1.730 1.00 0.00 H new ATOM 825 N ALA A 52 -1.208 -2.642 2.062 1.00 0.00 N ATOM 826 CA ALA A 52 -1.829 -2.032 3.234 1.00 0.00 C ATOM 827 C ALA A 52 -3.329 -2.291 3.256 1.00 0.00 C ATOM 828 O ALA A 52 -4.014 -2.170 2.239 1.00 0.00 O ATOM 829 CB ALA A 52 -1.586 -0.523 3.240 1.00 0.00 C ATOM 0 H ALA A 52 -1.691 -2.470 1.180 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.377 -2.482 4.118 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.055 -0.082 4.120 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.514 -0.327 3.264 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.015 -0.082 2.341 1.00 0.00 H new ATOM 835 N ASP A 53 -3.833 -2.636 4.437 1.00 0.00 N ATOM 836 CA ASP A 53 -5.257 -2.898 4.602 1.00 0.00 C ATOM 837 C ASP A 53 -5.954 -1.646 5.122 1.00 0.00 C ATOM 838 O ASP A 53 -5.586 -1.101 6.162 1.00 0.00 O ATOM 839 CB ASP A 53 -5.484 -4.043 5.592 1.00 0.00 C ATOM 840 CG ASP A 53 -5.528 -5.369 4.841 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.030 -5.382 3.729 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.062 -6.354 5.391 1.00 0.00 O ATOM 0 H ASP A 53 -3.280 -2.740 5.288 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.669 -3.178 3.633 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.685 -4.060 6.333 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.418 -3.889 6.133 1.00 0.00 H new ATOM 847 N LYS A 54 -6.964 -1.191 4.383 1.00 0.00 N ATOM 848 CA LYS A 54 -7.705 0.008 4.775 1.00 0.00 C ATOM 849 C LYS A 54 -8.277 -0.134 6.188 1.00 0.00 C ATOM 850 O LYS A 54 -8.519 0.861 6.874 1.00 0.00 O ATOM 851 CB LYS A 54 -8.854 0.268 3.798 1.00 0.00 C ATOM 852 CG LYS A 54 -9.744 -0.975 3.713 1.00 0.00 C ATOM 853 CD LYS A 54 -11.043 -0.624 2.985 1.00 0.00 C ATOM 854 CE LYS A 54 -11.692 -1.902 2.452 1.00 0.00 C ATOM 855 NZ LYS A 54 -13.083 -1.606 2.008 1.00 0.00 N ATOM 0 H LYS A 54 -7.286 -1.628 3.519 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.008 0.846 4.756 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.440 1.126 4.129 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.459 0.513 2.812 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.223 -1.773 3.184 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.964 -1.347 4.714 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.726 -0.113 3.664 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.838 0.062 2.163 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.110 -2.298 1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.702 -2.668 3.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.524 -2.475 1.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -13.635 -1.247 2.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.062 -0.889 1.255 1.00 0.00 H new ATOM 869 N SER A 55 -8.484 -1.378 6.620 1.00 0.00 N ATOM 870 CA SER A 55 -9.022 -1.634 7.956 1.00 0.00 C ATOM 871 C SER A 55 -8.133 -1.003 9.029 1.00 0.00 C ATOM 872 O SER A 55 -8.600 -0.646 10.110 1.00 0.00 O ATOM 873 CB SER A 55 -9.128 -3.139 8.209 1.00 0.00 C ATOM 874 OG SER A 55 -10.339 -3.414 8.902 1.00 0.00 O ATOM 0 H SER A 55 -8.290 -2.216 6.071 1.00 0.00 H new ATOM 0 HA SER A 55 -10.015 -1.187 8.008 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.105 -3.681 7.264 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.275 -3.482 8.794 1.00 0.00 H new ATOM 0 HG SER A 55 -10.411 -4.378 9.064 1.00 0.00 H new ATOM 880 N LYS A 56 -6.843 -0.869 8.716 1.00 0.00 N ATOM 881 CA LYS A 56 -5.896 -0.277 9.658 1.00 0.00 C ATOM 882 C LYS A 56 -6.307 1.154 9.999 1.00 0.00 C ATOM 883 O LYS A 56 -7.379 1.615 9.606 1.00 0.00 O ATOM 884 CB LYS A 56 -4.486 -0.264 9.061 1.00 0.00 C ATOM 885 CG LYS A 56 -4.088 -1.685 8.652 1.00 0.00 C ATOM 886 CD LYS A 56 -3.274 -2.334 9.773 1.00 0.00 C ATOM 887 CE LYS A 56 -4.210 -2.777 10.900 1.00 0.00 C ATOM 888 NZ LYS A 56 -4.224 -1.742 11.971 1.00 0.00 N ATOM 0 H LYS A 56 -6.435 -1.159 7.827 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.900 -0.881 10.565 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.453 0.397 8.195 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.776 0.128 9.789 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.979 -2.278 8.446 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.503 -1.659 7.733 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.723 -3.192 9.386 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.537 -1.628 10.156 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.217 -2.928 10.512 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.879 -3.732 11.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.206 -1.542 12.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.696 -2.090 12.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.779 -0.871 11.618 1.00 0.00 H new ATOM 902 N ASP A 57 -5.446 1.849 10.736 1.00 0.00 N ATOM 903 CA ASP A 57 -5.736 3.226 11.127 1.00 0.00 C ATOM 904 C ASP A 57 -4.935 4.208 10.277 1.00 0.00 C ATOM 905 O ASP A 57 -5.499 5.094 9.633 1.00 0.00 O ATOM 906 CB ASP A 57 -5.391 3.447 12.601 1.00 0.00 C ATOM 907 CG ASP A 57 -6.164 4.652 13.128 1.00 0.00 C ATOM 908 OD1 ASP A 57 -5.694 5.762 12.939 1.00 0.00 O ATOM 909 OD2 ASP A 57 -7.213 4.446 13.714 1.00 0.00 O ATOM 0 H ASP A 57 -4.553 1.488 11.071 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.801 3.400 10.971 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.641 2.559 13.181 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.319 3.611 12.714 1.00 0.00 H new ATOM 914 N TRP A 58 -3.615 4.048 10.287 1.00 0.00 N ATOM 915 CA TRP A 58 -2.750 4.939 9.517 1.00 0.00 C ATOM 916 C TRP A 58 -3.024 4.807 8.022 1.00 0.00 C ATOM 917 O TRP A 58 -2.844 5.757 7.261 1.00 0.00 O ATOM 918 CB TRP A 58 -1.269 4.652 9.797 1.00 0.00 C ATOM 919 CG TRP A 58 -0.923 3.232 9.462 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.099 2.172 10.285 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.322 2.706 8.243 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.643 1.031 9.648 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.157 1.308 8.385 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.092 3.302 7.040 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.402 0.529 7.366 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.654 2.524 6.016 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.810 1.142 6.179 1.00 0.00 C ATOM 0 H TRP A 58 -3.126 3.322 10.811 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.974 5.959 9.829 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.647 5.329 9.212 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.050 4.845 10.847 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.525 2.210 11.276 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.663 0.099 10.061 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.023 4.367 6.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.517 -0.537 7.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.968 2.994 5.096 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.246 0.550 5.387 1.00 0.00 H new ATOM 938 N VAL A 59 -3.471 3.626 7.606 1.00 0.00 N ATOM 939 CA VAL A 59 -3.777 3.396 6.197 1.00 0.00 C ATOM 940 C VAL A 59 -5.086 4.087 5.824 1.00 0.00 C ATOM 941 O VAL A 59 -5.265 4.539 4.693 1.00 0.00 O ATOM 942 CB VAL A 59 -3.885 1.896 5.912 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.090 1.667 4.411 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.593 1.212 6.357 1.00 0.00 C ATOM 0 H VAL A 59 -3.628 2.823 8.215 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.969 3.812 5.596 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.733 1.481 6.457 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.166 0.598 4.213 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.006 2.162 4.089 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.243 2.078 3.861 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.660 0.142 6.158 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.751 1.631 5.806 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.445 1.374 7.425 1.00 0.00 H new ATOM 954 N LYS A 60 -5.997 4.168 6.791 1.00 0.00 N ATOM 955 CA LYS A 60 -7.285 4.812 6.555 1.00 0.00 C ATOM 956 C LYS A 60 -7.087 6.297 6.267 1.00 0.00 C ATOM 957 O LYS A 60 -7.687 6.852 5.346 1.00 0.00 O ATOM 958 CB LYS A 60 -8.192 4.657 7.776 1.00 0.00 C ATOM 959 CG LYS A 60 -9.644 4.923 7.373 1.00 0.00 C ATOM 960 CD LYS A 60 -10.585 4.219 8.353 1.00 0.00 C ATOM 961 CE LYS A 60 -11.955 4.030 7.700 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.990 3.856 8.757 1.00 0.00 N ATOM 0 H LYS A 60 -5.869 3.801 7.734 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.752 4.332 5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.096 3.652 8.188 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.888 5.352 8.558 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.841 5.995 7.370 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.823 4.564 6.360 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.171 3.252 8.640 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.683 4.807 9.265 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.196 4.893 7.079 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.940 3.160 7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.922 3.727 8.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.762 3.020 9.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.010 4.699 9.365 1.00 0.00 H new ATOM 976 N LYS A 61 -6.235 6.934 7.068 1.00 0.00 N ATOM 977 CA LYS A 61 -5.958 8.358 6.893 1.00 0.00 C ATOM 978 C LYS A 61 -5.349 8.617 5.520 1.00 0.00 C ATOM 979 O LYS A 61 -5.721 9.566 4.829 1.00 0.00 O ATOM 980 CB LYS A 61 -4.994 8.854 7.970 1.00 0.00 C ATOM 981 CG LYS A 61 -5.241 10.342 8.233 1.00 0.00 C ATOM 982 CD LYS A 61 -6.464 10.504 9.138 1.00 0.00 C ATOM 983 CE LYS A 61 -6.012 10.584 10.597 1.00 0.00 C ATOM 984 NZ LYS A 61 -7.183 10.364 11.492 1.00 0.00 N ATOM 0 H LYS A 61 -5.730 6.493 7.836 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.902 8.897 6.979 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.134 8.284 8.888 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.964 8.697 7.651 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.365 10.789 8.703 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.400 10.867 7.291 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.014 11.405 8.867 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.144 9.663 9.002 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.245 9.835 10.793 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.565 11.558 10.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.877 10.418 12.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.901 11.095 11.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.590 9.425 11.306 1.00 0.00 H new ATOM 998 N LEU A 62 -4.411 7.757 5.127 1.00 0.00 N ATOM 999 CA LEU A 62 -3.760 7.899 3.827 1.00 0.00 C ATOM 1000 C LEU A 62 -4.786 7.774 2.712 1.00 0.00 C ATOM 1001 O LEU A 62 -4.779 8.533 1.745 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.702 6.817 3.634 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.524 6.874 4.607 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.971 5.465 4.813 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.429 7.775 4.029 1.00 0.00 C ATOM 0 H LEU A 62 -4.088 6.965 5.682 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.288 8.881 3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.182 5.843 3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.316 6.887 2.617 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.857 7.278 5.563 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.131 5.502 5.506 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.752 4.824 5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.635 5.063 3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.411 7.816 4.722 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.092 7.372 3.074 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.826 8.779 3.879 1.00 0.00 H new ATOM 1017 N MET A 63 -5.676 6.799 2.866 1.00 0.00 N ATOM 1018 CA MET A 63 -6.728 6.559 1.874 1.00 0.00 C ATOM 1019 C MET A 63 -7.515 7.837 1.590 1.00 0.00 C ATOM 1020 O MET A 63 -7.938 8.088 0.462 1.00 0.00 O ATOM 1021 CB MET A 63 -7.696 5.486 2.376 1.00 0.00 C ATOM 1022 CG MET A 63 -7.083 4.099 2.159 1.00 0.00 C ATOM 1023 SD MET A 63 -8.379 2.920 1.697 1.00 0.00 S ATOM 1024 CE MET A 63 -7.681 2.440 0.098 1.00 0.00 C ATOM 0 H MET A 63 -5.693 6.163 3.663 1.00 0.00 H new ATOM 0 HA MET A 63 -6.246 6.224 0.956 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.908 5.639 3.434 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.646 5.562 1.846 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.325 4.145 1.377 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.583 3.766 3.069 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.469 2.033 -0.536 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.242 3.313 -0.384 1.00 0.00 H new ATOM 0 HE3 MET A 63 -6.911 1.684 0.249 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.704 8.640 2.633 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.441 9.893 2.492 1.00 0.00 C ATOM 1036 C GLN A 64 -7.489 11.055 2.206 1.00 0.00 C ATOM 1037 O GLN A 64 -7.865 12.037 1.566 1.00 0.00 O ATOM 1038 CB GLN A 64 -9.225 10.197 3.770 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.464 9.303 3.834 1.00 0.00 C ATOM 1040 CD GLN A 64 -11.347 9.741 4.998 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -10.885 9.838 6.134 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -12.605 10.013 4.780 1.00 0.00 N ATOM 0 H GLN A 64 -7.362 8.449 3.575 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.131 9.780 1.656 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.596 10.028 4.644 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -9.519 11.246 3.788 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -11.020 9.366 2.898 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.168 8.262 3.960 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.988 9.933 3.838 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -13.205 10.306 5.551 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.256 10.939 2.693 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.263 11.991 2.489 1.00 0.00 C ATOM 1053 C GLN A 65 -4.741 11.979 1.055 1.00 0.00 C ATOM 1054 O GLN A 65 -4.470 13.029 0.472 1.00 0.00 O ATOM 1055 CB GLN A 65 -4.087 11.804 3.448 1.00 0.00 C ATOM 1056 CG GLN A 65 -4.424 12.437 4.800 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.163 13.036 5.414 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.856 14.208 5.196 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.406 12.293 6.174 1.00 0.00 N ATOM 0 H GLN A 65 -5.923 10.136 3.226 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.748 12.947 2.683 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.873 10.743 3.575 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.190 12.263 3.033 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -5.181 13.211 4.672 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.845 11.687 5.469 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -2.661 11.322 6.354 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.559 12.683 6.588 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.603 10.783 0.492 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.112 10.649 -0.876 1.00 0.00 C ATOM 1070 C LEU A 66 -5.290 10.511 -1.842 1.00 0.00 C ATOM 1071 O LEU A 66 -6.377 10.094 -1.440 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.209 9.419 -1.004 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.808 9.575 -0.402 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.922 10.004 1.062 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.065 8.238 -0.483 1.00 0.00 C ATOM 0 H LEU A 66 -4.821 9.901 0.955 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.537 11.541 -1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.702 8.574 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.108 9.170 -2.060 1.00 0.00 H new ATOM 0 HG LEU A 66 -1.258 10.333 -0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.925 10.114 1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -2.449 10.956 1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.473 9.248 1.621 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.069 8.349 -0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -1.617 7.481 0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.980 7.932 -1.526 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.103 10.857 -3.125 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.187 10.753 -4.114 1.00 0.00 C ATOM 1089 C PRO A 67 -6.411 9.310 -4.577 1.00 0.00 C ATOM 1090 O PRO A 67 -7.305 8.635 -4.074 1.00 0.00 O ATOM 1091 CB PRO A 67 -5.694 11.654 -5.243 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.177 11.736 -5.115 1.00 0.00 C ATOM 1093 CD PRO A 67 -3.820 11.360 -3.672 1.00 0.00 C ATOM 0 HA PRO A 67 -7.159 11.052 -3.721 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -5.978 11.247 -6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.142 12.645 -5.169 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.695 11.058 -5.819 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -3.825 12.741 -5.348 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.041 10.599 -3.635 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.453 12.219 -3.111 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.580 8.846 -5.526 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.665 7.473 -6.059 1.00 0.00 C ATOM 1103 C VAL A 68 -4.865 7.409 -7.369 1.00 0.00 C ATOM 1104 O VAL A 68 -4.651 8.423 -8.032 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.153 7.025 -6.266 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.362 6.198 -7.546 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.579 6.162 -5.074 1.00 0.00 C ATOM 0 H VAL A 68 -4.836 9.406 -5.943 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.237 6.776 -5.339 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.749 7.933 -6.353 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.412 5.919 -7.631 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.072 6.791 -8.414 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.750 5.297 -7.501 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.613 5.844 -5.206 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.935 5.285 -5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.493 6.742 -4.155 1.00 0.00 H new ATOM 1117 N THR A 69 -4.430 6.203 -7.724 1.00 0.00 N ATOM 1118 CA THR A 69 -3.657 6.014 -8.948 1.00 0.00 C ATOM 1119 C THR A 69 -4.482 6.414 -10.167 1.00 0.00 C ATOM 1120 O THR A 69 -5.705 6.530 -10.097 1.00 0.00 O ATOM 1121 CB THR A 69 -3.235 4.549 -9.091 1.00 0.00 C ATOM 1122 OG1 THR A 69 -4.209 3.718 -8.476 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.880 4.339 -8.415 1.00 0.00 C ATOM 0 H THR A 69 -4.597 5.351 -7.189 1.00 0.00 H new ATOM 0 HA THR A 69 -2.770 6.645 -8.888 1.00 0.00 H new ATOM 0 HB THR A 69 -3.153 4.293 -10.147 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.698 3.221 -9.165 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.580 3.296 -8.517 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.135 4.979 -8.887 1.00 0.00 H new ATOM 0 HG23 THR A 69 -1.958 4.592 -7.358 1.00 0.00 H new