USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 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 -57:sc= 1.04 USER MOD Single : A 16 GLN : amide:sc= -7.65! C(o=-7.7!,f=-14!) USER MOD Single : A 17 LYS NZ :NH3+ 164:sc=-0.00808 (180deg=-0.303) USER MOD Single : A 22 GLN :FLIP amide:sc= -2.72 F(o=-3.4,f=-2.7) USER MOD Single : A 26 SER OG : rot 180:sc= 0 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 150:sc= -0.215 USER MOD Single : A 32 SER OG : rot 160:sc= -4.1! USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -19:sc= -2.8 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0.091 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -108:sc= -0.0257 (180deg=-0.869) USER MOD Single : A 63 MET CE :methyl -166:sc= -7.76! (180deg=-9.35!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 GLN : amide:sc= -0.0219 X(o=-0.022,f=0) USER MOD Single : A 69 THR OG1 : rot 120:sc= -1.75 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.868 -9.644 -4.767 1.00 0.00 N ATOM 164 CA CYS A 11 -3.784 -9.808 -3.645 1.00 0.00 C ATOM 165 C CYS A 11 -3.125 -9.390 -2.331 1.00 0.00 C ATOM 166 O CYS A 11 -3.806 -9.017 -1.377 1.00 0.00 O ATOM 167 CB CYS A 11 -4.225 -11.266 -3.531 1.00 0.00 C ATOM 168 SG CYS A 11 -4.955 -11.807 -5.099 1.00 0.00 S ATOM 0 HA CYS A 11 -4.649 -9.170 -3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.372 -11.896 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.950 -11.375 -2.724 1.00 0.00 H new ATOM 173 N CYS A 12 -1.794 -9.464 -2.287 1.00 0.00 N ATOM 174 CA CYS A 12 -1.055 -9.100 -1.078 1.00 0.00 C ATOM 175 C CYS A 12 -1.459 -10.005 0.082 1.00 0.00 C ATOM 176 O CYS A 12 -2.327 -9.661 0.883 1.00 0.00 O ATOM 177 CB CYS A 12 -1.324 -7.643 -0.686 1.00 0.00 C ATOM 178 SG CYS A 12 -0.446 -6.536 -1.817 1.00 0.00 S ATOM 0 H CYS A 12 -1.211 -9.769 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 12 0.007 -9.222 -1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.394 -7.439 -0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.997 -7.466 0.339 1.00 0.00 H new ATOM 183 N LEU A 13 -0.815 -11.168 0.164 1.00 0.00 N ATOM 184 CA LEU A 13 -1.110 -12.121 1.234 1.00 0.00 C ATOM 185 C LEU A 13 -0.860 -11.481 2.598 1.00 0.00 C ATOM 186 O LEU A 13 -1.552 -11.771 3.574 1.00 0.00 O ATOM 187 CB LEU A 13 -0.234 -13.367 1.101 1.00 0.00 C ATOM 188 CG LEU A 13 -0.356 -14.108 -0.233 1.00 0.00 C ATOM 189 CD1 LEU A 13 0.861 -15.013 -0.430 1.00 0.00 C ATOM 190 CD2 LEU A 13 -1.628 -14.960 -0.227 1.00 0.00 C ATOM 0 H LEU A 13 -0.093 -11.472 -0.490 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.159 -12.407 1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.807 -13.077 1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.486 -14.057 1.906 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.405 -13.384 -1.047 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.773 -15.540 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.768 -14.408 -0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.911 -15.737 0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.716 -15.488 -1.176 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.578 -15.683 0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.496 -14.316 -0.088 1.00 0.00 H new ATOM 202 N GLY A 14 0.133 -10.600 2.644 1.00 0.00 N ATOM 203 CA GLY A 14 0.471 -9.908 3.883 1.00 0.00 C ATOM 204 C GLY A 14 0.255 -8.408 3.727 1.00 0.00 C ATOM 205 O GLY A 14 -0.453 -7.962 2.825 1.00 0.00 O ATOM 0 H GLY A 14 0.714 -10.349 1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.144 -10.288 4.699 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.510 -10.107 4.147 1.00 0.00 H new ATOM 209 N TYR A 15 0.873 -7.634 4.612 1.00 0.00 N ATOM 210 CA TYR A 15 0.739 -6.181 4.558 1.00 0.00 C ATOM 211 C TYR A 15 1.944 -5.511 5.207 1.00 0.00 C ATOM 212 O TYR A 15 2.822 -6.178 5.755 1.00 0.00 O ATOM 213 CB TYR A 15 -0.534 -5.733 5.281 1.00 0.00 C ATOM 214 CG TYR A 15 -1.741 -6.244 4.533 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.263 -5.504 3.467 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.334 -7.457 4.900 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.380 -5.974 2.768 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.452 -7.928 4.202 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.975 -7.186 3.134 1.00 0.00 C ATOM 220 OH TYR A 15 -5.076 -7.650 2.445 1.00 0.00 O ATOM 0 H TYR A 15 1.465 -7.981 5.367 1.00 0.00 H new ATOM 0 HA TYR A 15 0.682 -5.887 3.510 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.538 -6.113 6.303 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.566 -4.645 5.345 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.803 -4.569 3.183 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.929 -8.030 5.721 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.783 -5.401 1.946 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.912 -8.863 4.486 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.787 -6.976 2.473 1.00 0.00 H new ATOM 230 N GLN A 16 1.977 -4.180 5.139 1.00 0.00 N ATOM 231 CA GLN A 16 3.085 -3.412 5.724 1.00 0.00 C ATOM 232 C GLN A 16 3.326 -3.818 7.177 1.00 0.00 C ATOM 233 O GLN A 16 4.460 -4.078 7.581 1.00 0.00 O ATOM 234 CB GLN A 16 2.784 -1.905 5.679 1.00 0.00 C ATOM 235 CG GLN A 16 3.987 -1.106 6.199 1.00 0.00 C ATOM 236 CD GLN A 16 5.193 -1.329 5.290 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.463 -0.526 4.398 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.945 -2.381 5.470 1.00 0.00 N ATOM 0 H GLN A 16 1.258 -3.612 4.690 1.00 0.00 H new ATOM 0 HA GLN A 16 3.976 -3.628 5.135 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.553 -1.604 4.657 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.904 -1.685 6.283 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.741 -0.045 6.237 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.226 -1.414 7.217 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.722 -3.047 6.209 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.756 -2.537 4.871 1.00 0.00 H new ATOM 247 N LYS A 17 2.235 -3.847 7.956 1.00 0.00 N ATOM 248 CA LYS A 17 2.278 -4.204 9.389 1.00 0.00 C ATOM 249 C LYS A 17 2.579 -2.974 10.250 1.00 0.00 C ATOM 250 O LYS A 17 1.973 -2.781 11.303 1.00 0.00 O ATOM 251 CB LYS A 17 3.315 -5.297 9.695 1.00 0.00 C ATOM 252 CG LYS A 17 2.927 -6.021 10.985 1.00 0.00 C ATOM 253 CD LYS A 17 3.666 -7.359 11.063 1.00 0.00 C ATOM 254 CE LYS A 17 3.565 -7.917 12.484 1.00 0.00 C ATOM 255 NZ LYS A 17 2.129 -8.068 12.857 1.00 0.00 N ATOM 0 H LYS A 17 1.299 -3.625 7.616 1.00 0.00 H new ATOM 0 HA LYS A 17 1.291 -4.596 9.634 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.366 -6.006 8.869 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.306 -4.855 9.798 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.176 -5.405 11.849 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.850 -6.186 11.012 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.237 -8.065 10.352 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.712 -7.225 10.787 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.071 -8.881 12.545 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.066 -7.249 13.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.050 -8.685 13.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.728 -7.134 13.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.606 -8.490 12.063 1.00 0.00 H new ATOM 269 N ARG A 18 3.515 -2.144 9.795 1.00 0.00 N ATOM 270 CA ARG A 18 3.876 -0.939 10.536 1.00 0.00 C ATOM 271 C ARG A 18 3.368 0.303 9.797 1.00 0.00 C ATOM 272 O ARG A 18 3.167 0.265 8.583 1.00 0.00 O ATOM 273 CB ARG A 18 5.394 -0.840 10.694 1.00 0.00 C ATOM 274 CG ARG A 18 5.822 -1.559 11.976 1.00 0.00 C ATOM 275 CD ARG A 18 7.229 -1.107 12.369 1.00 0.00 C ATOM 276 NE ARG A 18 7.571 -1.593 13.709 1.00 0.00 N ATOM 277 CZ ARG A 18 8.700 -1.225 14.332 1.00 0.00 C ATOM 278 NH1 ARG A 18 9.555 -0.406 13.766 1.00 0.00 N ATOM 279 NH2 ARG A 18 8.952 -1.689 15.526 1.00 0.00 N ATOM 0 H ARG A 18 4.032 -2.282 8.927 1.00 0.00 H new ATOM 0 HA ARG A 18 3.416 -0.995 11.522 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.890 -1.286 9.832 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.699 0.206 10.732 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.120 -1.339 12.780 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.805 -2.638 11.824 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.953 -1.481 11.645 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.287 -0.019 12.345 1.00 0.00 H new ATOM 0 HE ARG A 18 6.931 -2.231 14.182 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.367 -0.036 12.834 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.408 -0.139 14.258 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.293 -2.325 15.976 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.808 -1.416 16.009 1.00 0.00 H new ATOM 293 N PRO A 19 3.146 1.419 10.513 1.00 0.00 N ATOM 294 CA PRO A 19 2.653 2.658 9.887 1.00 0.00 C ATOM 295 C PRO A 19 3.768 3.510 9.283 1.00 0.00 C ATOM 296 O PRO A 19 4.794 3.758 9.916 1.00 0.00 O ATOM 297 CB PRO A 19 1.998 3.372 11.063 1.00 0.00 C ATOM 298 CG PRO A 19 2.647 2.833 12.335 1.00 0.00 C ATOM 299 CD PRO A 19 3.359 1.524 11.973 1.00 0.00 C ATOM 0 HA PRO A 19 1.987 2.464 9.046 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.139 4.450 10.986 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.923 3.191 11.073 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.356 3.556 12.739 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.895 2.660 13.105 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.419 1.559 12.224 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.933 0.673 12.505 1.00 0.00 H new ATOM 307 N LEU A 20 3.547 3.956 8.047 1.00 0.00 N ATOM 308 CA LEU A 20 4.532 4.785 7.352 1.00 0.00 C ATOM 309 C LEU A 20 3.997 6.214 7.195 1.00 0.00 C ATOM 310 O LEU A 20 2.786 6.430 7.215 1.00 0.00 O ATOM 311 CB LEU A 20 4.858 4.219 5.956 1.00 0.00 C ATOM 312 CG LEU A 20 4.533 2.737 5.736 1.00 0.00 C ATOM 313 CD1 LEU A 20 5.055 2.296 4.368 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.203 1.901 6.827 1.00 0.00 C ATOM 0 H LEU A 20 2.702 3.760 7.510 1.00 0.00 H new ATOM 0 HA LEU A 20 5.443 4.788 7.951 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.314 4.803 5.213 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.920 4.369 5.764 1.00 0.00 H new ATOM 0 HG LEU A 20 3.453 2.594 5.777 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.823 1.242 4.213 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.580 2.891 3.588 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.135 2.440 4.327 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.972 0.847 6.671 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.282 2.046 6.785 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.833 2.213 7.803 1.00 0.00 H new ATOM 326 N PRO A 21 4.886 7.208 7.027 1.00 0.00 N ATOM 327 CA PRO A 21 4.460 8.608 6.858 1.00 0.00 C ATOM 328 C PRO A 21 4.063 8.919 5.418 1.00 0.00 C ATOM 329 O PRO A 21 4.717 8.484 4.471 1.00 0.00 O ATOM 330 CB PRO A 21 5.714 9.381 7.252 1.00 0.00 C ATOM 331 CG PRO A 21 6.899 8.446 7.038 1.00 0.00 C ATOM 332 CD PRO A 21 6.355 7.013 6.996 1.00 0.00 C ATOM 0 HA PRO A 21 3.578 8.856 7.449 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.819 10.281 6.646 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.659 9.702 8.292 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.415 8.688 6.109 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.625 8.557 7.843 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.673 6.488 6.095 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.701 6.426 7.846 1.00 0.00 H new ATOM 340 N GLN A 22 2.986 9.683 5.264 1.00 0.00 N ATOM 341 CA GLN A 22 2.513 10.055 3.931 1.00 0.00 C ATOM 342 C GLN A 22 3.451 11.075 3.269 1.00 0.00 C ATOM 343 O GLN A 22 3.295 11.398 2.090 1.00 0.00 O ATOM 344 CB GLN A 22 1.108 10.657 4.018 1.00 0.00 C ATOM 345 CG GLN A 22 0.518 10.799 2.610 1.00 0.00 C ATOM 346 CD GLN A 22 0.685 12.236 2.125 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.126 12.457 0.917 1.00 0.00 O flip ATOM 348 NE2 GLN A 22 0.408 13.182 2.862 1.00 0.00 N flip ATOM 0 H GLN A 22 2.429 10.054 6.034 1.00 0.00 H new ATOM 0 HA GLN A 22 2.494 9.149 3.325 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.467 10.021 4.629 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.149 11.631 4.505 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.017 10.114 1.925 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.538 10.528 2.619 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.063 13.009 3.806 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.523 14.139 2.529 1.00 0.00 H new ATOM 357 N VAL A 23 4.421 11.589 4.033 1.00 0.00 N ATOM 358 CA VAL A 23 5.365 12.576 3.512 1.00 0.00 C ATOM 359 C VAL A 23 6.043 12.083 2.229 1.00 0.00 C ATOM 360 O VAL A 23 6.193 12.830 1.262 1.00 0.00 O ATOM 361 CB VAL A 23 6.424 12.893 4.582 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.247 11.641 4.901 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.358 13.995 4.084 1.00 0.00 C ATOM 0 H VAL A 23 4.570 11.337 5.010 1.00 0.00 H new ATOM 0 HA VAL A 23 4.810 13.481 3.266 1.00 0.00 H new ATOM 0 HB VAL A 23 5.913 13.228 5.485 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.993 11.879 5.660 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.588 10.857 5.274 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.747 11.294 3.997 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.104 14.212 4.848 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.857 13.665 3.173 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.780 14.895 3.875 1.00 0.00 H new ATOM 373 N LEU A 24 6.450 10.821 2.236 1.00 0.00 N ATOM 374 CA LEU A 24 7.109 10.237 1.071 1.00 0.00 C ATOM 375 C LEU A 24 6.078 9.585 0.149 1.00 0.00 C ATOM 376 O LEU A 24 6.263 9.513 -1.066 1.00 0.00 O ATOM 377 CB LEU A 24 8.165 9.198 1.521 1.00 0.00 C ATOM 378 CG LEU A 24 7.761 7.709 1.453 1.00 0.00 C ATOM 379 CD1 LEU A 24 8.959 6.840 1.830 1.00 0.00 C ATOM 380 CD2 LEU A 24 6.595 7.432 2.416 1.00 0.00 C ATOM 0 H LEU A 24 6.338 10.186 3.026 1.00 0.00 H new ATOM 0 HA LEU A 24 7.613 11.030 0.519 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.056 9.335 0.909 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.446 9.425 2.549 1.00 0.00 H new ATOM 0 HG LEU A 24 7.443 7.471 0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.675 5.789 1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.777 7.027 1.135 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.281 7.083 2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.319 6.379 2.359 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.899 7.673 3.435 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.739 8.047 2.138 1.00 0.00 H new ATOM 392 N LEU A 25 5.005 9.085 0.752 1.00 0.00 N ATOM 393 CA LEU A 25 3.958 8.409 -0.007 1.00 0.00 C ATOM 394 C LEU A 25 3.390 9.307 -1.100 1.00 0.00 C ATOM 395 O LEU A 25 3.338 10.529 -0.964 1.00 0.00 O ATOM 396 CB LEU A 25 2.824 7.960 0.914 1.00 0.00 C ATOM 397 CG LEU A 25 2.140 6.647 0.518 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.190 5.545 0.353 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.148 6.244 1.611 1.00 0.00 C ATOM 0 H LEU A 25 4.837 9.134 1.757 1.00 0.00 H new ATOM 0 HA LEU A 25 4.415 7.536 -0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.219 7.855 1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.071 8.747 0.947 1.00 0.00 H new ATOM 0 HG LEU A 25 1.612 6.785 -0.426 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.699 4.614 0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.898 5.831 -0.424 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.721 5.405 1.294 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.659 5.310 1.333 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.680 6.109 2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.397 7.026 1.727 1.00 0.00 H new ATOM 411 N SER A 26 2.970 8.674 -2.190 1.00 0.00 N ATOM 412 CA SER A 26 2.406 9.409 -3.321 1.00 0.00 C ATOM 413 C SER A 26 0.918 9.105 -3.485 1.00 0.00 C ATOM 414 O SER A 26 0.071 9.981 -3.312 1.00 0.00 O ATOM 415 CB SER A 26 3.134 9.037 -4.614 1.00 0.00 C ATOM 416 OG SER A 26 3.175 10.170 -5.471 1.00 0.00 O ATOM 0 H SER A 26 3.008 7.663 -2.316 1.00 0.00 H new ATOM 0 HA SER A 26 2.533 10.473 -3.120 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.146 8.698 -4.391 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.623 8.211 -5.108 1.00 0.00 H new ATOM 0 HG SER A 26 3.642 9.936 -6.300 1.00 0.00 H new ATOM 422 N SER A 27 0.609 7.856 -3.830 1.00 0.00 N ATOM 423 CA SER A 27 -0.783 7.452 -4.024 1.00 0.00 C ATOM 424 C SER A 27 -0.961 5.968 -3.690 1.00 0.00 C ATOM 425 O SER A 27 -0.103 5.356 -3.055 1.00 0.00 O ATOM 426 CB SER A 27 -1.204 7.702 -5.475 1.00 0.00 C ATOM 427 OG SER A 27 -0.609 6.720 -6.313 1.00 0.00 O ATOM 0 H SER A 27 1.294 7.115 -3.979 1.00 0.00 H new ATOM 0 HA SER A 27 -1.410 8.044 -3.357 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.290 7.662 -5.563 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.896 8.699 -5.788 1.00 0.00 H new ATOM 0 HG SER A 27 -0.878 6.876 -7.242 1.00 0.00 H new ATOM 433 N TRP A 28 -2.088 5.399 -4.122 1.00 0.00 N ATOM 434 CA TRP A 28 -2.373 3.987 -3.859 1.00 0.00 C ATOM 435 C TRP A 28 -3.288 3.417 -4.938 1.00 0.00 C ATOM 436 O TRP A 28 -4.118 4.128 -5.505 1.00 0.00 O ATOM 437 CB TRP A 28 -3.066 3.822 -2.501 1.00 0.00 C ATOM 438 CG TRP A 28 -4.250 4.737 -2.428 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.194 6.044 -2.083 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.652 4.446 -2.705 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.470 6.574 -2.128 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.404 5.628 -2.507 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.342 3.283 -3.104 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.786 5.658 -2.697 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.733 3.311 -3.296 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.453 4.496 -3.094 1.00 0.00 C ATOM 0 H TRP A 28 -2.811 5.888 -4.650 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.423 3.452 -3.857 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.384 2.788 -2.366 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.368 4.049 -1.695 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.298 6.585 -1.816 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.695 7.544 -1.908 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.797 2.364 -3.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.337 6.573 -2.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.251 2.414 -3.601 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.522 4.511 -3.245 1.00 0.00 H new ATOM 457 N TYR A 29 -3.141 2.120 -5.208 1.00 0.00 N ATOM 458 CA TYR A 29 -3.981 1.469 -6.213 1.00 0.00 C ATOM 459 C TYR A 29 -4.672 0.232 -5.609 1.00 0.00 C ATOM 460 O TYR A 29 -4.070 -0.483 -4.808 1.00 0.00 O ATOM 461 CB TYR A 29 -3.154 1.086 -7.465 1.00 0.00 C ATOM 462 CG TYR A 29 -2.321 -0.164 -7.240 1.00 0.00 C ATOM 463 CD1 TYR A 29 -2.912 -1.427 -7.370 1.00 0.00 C ATOM 464 CD2 TYR A 29 -0.963 -0.060 -6.919 1.00 0.00 C ATOM 465 CE1 TYR A 29 -2.147 -2.584 -7.180 1.00 0.00 C ATOM 466 CE2 TYR A 29 -0.197 -1.217 -6.727 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.789 -2.478 -6.857 1.00 0.00 C ATOM 468 OH TYR A 29 -0.034 -3.618 -6.670 1.00 0.00 O ATOM 0 H TYR A 29 -2.462 1.509 -4.755 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.750 2.174 -6.529 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.826 0.926 -8.308 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.498 1.914 -7.733 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.960 -1.509 -7.617 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.505 0.913 -6.819 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.604 -3.557 -7.282 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.851 -1.136 -6.479 1.00 0.00 H new ATOM 0 HH TYR A 29 0.888 -3.368 -6.453 1.00 0.00 H new ATOM 478 N PRO A 30 -5.938 -0.038 -5.975 1.00 0.00 N ATOM 479 CA PRO A 30 -6.668 -1.199 -5.436 1.00 0.00 C ATOM 480 C PRO A 30 -6.333 -2.495 -6.171 1.00 0.00 C ATOM 481 O PRO A 30 -6.048 -2.492 -7.368 1.00 0.00 O ATOM 482 CB PRO A 30 -8.121 -0.807 -5.670 1.00 0.00 C ATOM 483 CG PRO A 30 -8.135 0.202 -6.813 1.00 0.00 C ATOM 484 CD PRO A 30 -6.720 0.777 -6.934 1.00 0.00 C ATOM 0 HA PRO A 30 -6.419 -1.404 -4.395 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.720 -1.682 -5.921 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.553 -0.373 -4.768 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.435 -0.278 -7.745 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.856 0.995 -6.616 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.334 0.685 -7.949 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.693 1.836 -6.678 1.00 0.00 H new ATOM 492 N THR A 31 -6.372 -3.603 -5.436 1.00 0.00 N ATOM 493 CA THR A 31 -6.073 -4.905 -6.022 1.00 0.00 C ATOM 494 C THR A 31 -7.366 -5.628 -6.391 1.00 0.00 C ATOM 495 O THR A 31 -8.464 -5.107 -6.193 1.00 0.00 O ATOM 496 CB THR A 31 -5.271 -5.763 -5.035 1.00 0.00 C ATOM 497 OG1 THR A 31 -5.052 -7.053 -5.587 1.00 0.00 O ATOM 498 CG2 THR A 31 -6.040 -5.891 -3.717 1.00 0.00 C ATOM 0 H THR A 31 -6.605 -3.626 -4.443 1.00 0.00 H new ATOM 0 HA THR A 31 -5.480 -4.748 -6.923 1.00 0.00 H new ATOM 0 HB THR A 31 -4.310 -5.285 -4.846 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.207 -7.415 -5.247 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.467 -6.501 -3.019 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.196 -4.901 -3.289 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.005 -6.362 -3.903 1.00 0.00 H new ATOM 506 N SER A 32 -7.224 -6.835 -6.929 1.00 0.00 N ATOM 507 CA SER A 32 -8.386 -7.629 -7.327 1.00 0.00 C ATOM 508 C SER A 32 -9.283 -7.905 -6.121 1.00 0.00 C ATOM 509 O SER A 32 -8.806 -8.228 -5.034 1.00 0.00 O ATOM 510 CB SER A 32 -7.938 -8.958 -7.940 1.00 0.00 C ATOM 511 OG SER A 32 -8.720 -9.227 -9.098 1.00 0.00 O ATOM 0 H SER A 32 -6.324 -7.284 -7.099 1.00 0.00 H new ATOM 0 HA SER A 32 -8.947 -7.061 -8.069 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.881 -8.913 -8.203 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.052 -9.763 -7.215 1.00 0.00 H new ATOM 0 HG SER A 32 -8.252 -9.875 -9.665 1.00 0.00 H new ATOM 517 N GLN A 33 -10.590 -7.769 -6.329 1.00 0.00 N ATOM 518 CA GLN A 33 -11.552 -8.003 -5.256 1.00 0.00 C ATOM 519 C GLN A 33 -12.064 -9.445 -5.294 1.00 0.00 C ATOM 520 O GLN A 33 -13.267 -9.700 -5.220 1.00 0.00 O ATOM 521 CB GLN A 33 -12.735 -7.039 -5.387 1.00 0.00 C ATOM 522 CG GLN A 33 -12.436 -5.754 -4.612 1.00 0.00 C ATOM 523 CD GLN A 33 -13.742 -5.130 -4.136 1.00 0.00 C ATOM 524 OE1 GLN A 33 -14.476 -4.534 -4.925 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.081 -5.232 -2.880 1.00 0.00 N ATOM 0 H GLN A 33 -11.004 -7.501 -7.222 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.048 -7.832 -4.305 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.916 -6.809 -6.437 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.642 -7.505 -5.002 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -11.793 -5.973 -3.759 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.895 -5.052 -5.247 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.473 -5.726 -2.226 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.954 -4.818 -2.552 1.00 0.00 H new ATOM 534 N LEU A 34 -11.132 -10.389 -5.401 1.00 0.00 N ATOM 535 CA LEU A 34 -11.498 -11.804 -5.437 1.00 0.00 C ATOM 536 C LEU A 34 -10.383 -12.661 -4.845 1.00 0.00 C ATOM 537 O LEU A 34 -10.163 -13.797 -5.267 1.00 0.00 O ATOM 538 CB LEU A 34 -11.787 -12.270 -6.873 1.00 0.00 C ATOM 539 CG LEU A 34 -10.853 -11.739 -7.971 1.00 0.00 C ATOM 540 CD1 LEU A 34 -11.133 -10.255 -8.223 1.00 0.00 C ATOM 541 CD2 LEU A 34 -9.390 -11.921 -7.552 1.00 0.00 C ATOM 0 H LEU A 34 -10.131 -10.205 -5.464 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.403 -11.922 -4.842 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.749 -13.359 -6.891 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.807 -11.982 -7.125 1.00 0.00 H new ATOM 0 HG LEU A 34 -11.035 -12.301 -8.887 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.467 -9.886 -9.003 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.168 -10.129 -8.541 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.964 -9.692 -7.305 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.737 -11.541 -8.338 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.205 -11.372 -6.629 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.187 -12.980 -7.391 1.00 0.00 H new ATOM 553 N CYS A 35 -9.683 -12.104 -3.861 1.00 0.00 N ATOM 554 CA CYS A 35 -8.590 -12.824 -3.213 1.00 0.00 C ATOM 555 C CYS A 35 -8.961 -13.157 -1.771 1.00 0.00 C ATOM 556 O CYS A 35 -9.889 -12.580 -1.204 1.00 0.00 O ATOM 557 CB CYS A 35 -7.309 -11.984 -3.211 1.00 0.00 C ATOM 558 SG CYS A 35 -6.930 -11.434 -4.894 1.00 0.00 S ATOM 0 H CYS A 35 -9.850 -11.166 -3.497 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.417 -13.742 -3.774 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.430 -11.121 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.480 -12.570 -2.815 1.00 0.00 H new ATOM 563 N SER A 36 -8.223 -14.094 -1.182 1.00 0.00 N ATOM 564 CA SER A 36 -8.480 -14.496 0.198 1.00 0.00 C ATOM 565 C SER A 36 -8.091 -13.374 1.156 1.00 0.00 C ATOM 566 O SER A 36 -8.716 -13.183 2.199 1.00 0.00 O ATOM 567 CB SER A 36 -7.681 -15.751 0.549 1.00 0.00 C ATOM 568 OG SER A 36 -6.291 -15.457 0.482 1.00 0.00 O ATOM 0 H SER A 36 -7.450 -14.585 -1.632 1.00 0.00 H new ATOM 0 HA SER A 36 -9.545 -14.708 0.296 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.944 -16.096 1.549 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.927 -16.558 -0.141 1.00 0.00 H new ATOM 0 HG SER A 36 -5.776 -16.259 0.708 1.00 0.00 H new ATOM 574 N LYS A 37 -7.052 -12.634 0.785 1.00 0.00 N ATOM 575 CA LYS A 37 -6.577 -11.527 1.611 1.00 0.00 C ATOM 576 C LYS A 37 -6.415 -10.263 0.755 1.00 0.00 C ATOM 577 O LYS A 37 -5.295 -9.876 0.416 1.00 0.00 O ATOM 578 CB LYS A 37 -5.233 -11.881 2.255 1.00 0.00 C ATOM 579 CG LYS A 37 -4.891 -10.857 3.345 1.00 0.00 C ATOM 580 CD LYS A 37 -5.167 -11.459 4.729 1.00 0.00 C ATOM 581 CE LYS A 37 -4.064 -11.037 5.702 1.00 0.00 C ATOM 582 NZ LYS A 37 -3.989 -12.018 6.823 1.00 0.00 N ATOM 0 H LYS A 37 -6.525 -12.778 -0.076 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.311 -11.342 2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.278 -12.882 2.685 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.449 -11.895 1.498 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.843 -10.566 3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.484 -9.953 3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.137 -11.124 5.096 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.210 -12.546 4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.106 -10.987 5.184 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.269 -10.039 6.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.240 -11.732 7.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.901 -12.045 7.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.774 -12.962 6.444 1.00 0.00 H new ATOM 596 N PRO A 38 -7.526 -9.605 0.383 1.00 0.00 N ATOM 597 CA PRO A 38 -7.470 -8.388 -0.448 1.00 0.00 C ATOM 598 C PRO A 38 -7.181 -7.124 0.360 1.00 0.00 C ATOM 599 O PRO A 38 -7.343 -7.095 1.580 1.00 0.00 O ATOM 600 CB PRO A 38 -8.872 -8.337 -1.042 1.00 0.00 C ATOM 601 CG PRO A 38 -9.787 -9.116 -0.103 1.00 0.00 C ATOM 602 CD PRO A 38 -8.899 -10.021 0.757 1.00 0.00 C ATOM 0 HA PRO A 38 -6.666 -8.425 -1.183 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -9.211 -7.306 -1.142 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.883 -8.774 -2.041 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.362 -8.435 0.524 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.504 -9.709 -0.671 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.088 -9.876 1.821 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.072 -11.076 0.543 1.00 0.00 H new ATOM 610 N GLY A 39 -6.751 -6.081 -0.345 1.00 0.00 N ATOM 611 CA GLY A 39 -6.436 -4.807 0.295 1.00 0.00 C ATOM 612 C GLY A 39 -6.059 -3.765 -0.753 1.00 0.00 C ATOM 613 O GLY A 39 -6.710 -3.648 -1.791 1.00 0.00 O ATOM 0 H GLY A 39 -6.613 -6.092 -1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.294 -4.460 0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.614 -4.939 0.998 1.00 0.00 H new ATOM 617 N VAL A 40 -4.996 -3.015 -0.476 1.00 0.00 N ATOM 618 CA VAL A 40 -4.537 -1.990 -1.412 1.00 0.00 C ATOM 619 C VAL A 40 -3.041 -1.746 -1.243 1.00 0.00 C ATOM 620 O VAL A 40 -2.529 -1.664 -0.127 1.00 0.00 O ATOM 621 CB VAL A 40 -5.284 -0.668 -1.190 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.889 0.344 -2.266 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.790 -0.910 -1.262 1.00 0.00 C ATOM 0 H VAL A 40 -4.442 -3.094 0.377 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.740 -2.351 -2.420 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.020 -0.275 -0.208 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.424 1.279 -2.100 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.816 0.527 -2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.145 -0.051 -3.249 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.318 0.031 -1.104 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.048 -1.310 -2.243 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.081 -1.623 -0.491 1.00 0.00 H new ATOM 633 N ILE A 41 -2.354 -1.614 -2.371 1.00 0.00 N ATOM 634 CA ILE A 41 -0.919 -1.360 -2.357 1.00 0.00 C ATOM 635 C ILE A 41 -0.673 0.146 -2.474 1.00 0.00 C ATOM 636 O ILE A 41 -1.406 0.859 -3.160 1.00 0.00 O ATOM 637 CB ILE A 41 -0.242 -2.115 -3.515 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.283 -3.612 -3.214 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.223 -1.682 -3.681 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.678 -4.157 -3.525 1.00 0.00 C ATOM 0 H ILE A 41 -2.765 -1.678 -3.302 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.490 -1.717 -1.421 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.776 -1.887 -4.438 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.465 -4.134 -3.811 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.036 -3.790 -2.167 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.674 -2.233 -4.506 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.265 -0.613 -3.892 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.771 -1.892 -2.762 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.707 -5.225 -3.310 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.415 -3.643 -2.909 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.907 -3.992 -4.578 1.00 0.00 H new ATOM 652 N PHE A 42 0.360 0.619 -1.786 1.00 0.00 N ATOM 653 CA PHE A 42 0.688 2.041 -1.810 1.00 0.00 C ATOM 654 C PHE A 42 1.931 2.298 -2.654 1.00 0.00 C ATOM 655 O PHE A 42 2.971 1.672 -2.460 1.00 0.00 O ATOM 656 CB PHE A 42 0.955 2.548 -0.392 1.00 0.00 C ATOM 657 CG PHE A 42 -0.343 2.954 0.258 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.115 2.003 0.933 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.770 4.285 0.192 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.317 2.382 1.543 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.971 4.665 0.801 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.745 3.714 1.477 1.00 0.00 C ATOM 0 H PHE A 42 0.979 0.047 -1.211 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.162 2.568 -2.243 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.439 1.769 0.197 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.638 3.397 -0.422 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.784 0.976 0.984 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.173 5.019 -0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.914 1.648 2.064 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.301 5.692 0.750 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.672 4.007 1.947 1.00 0.00 H new ATOM 672 N LEU A 43 1.814 3.243 -3.581 1.00 0.00 N ATOM 673 CA LEU A 43 2.940 3.595 -4.440 1.00 0.00 C ATOM 674 C LEU A 43 3.580 4.884 -3.940 1.00 0.00 C ATOM 675 O LEU A 43 3.098 5.980 -4.226 1.00 0.00 O ATOM 676 CB LEU A 43 2.472 3.790 -5.887 1.00 0.00 C ATOM 677 CG LEU A 43 2.592 2.554 -6.779 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.845 1.387 -6.134 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.981 2.854 -8.149 1.00 0.00 C ATOM 0 H LEU A 43 0.961 3.774 -3.756 1.00 0.00 H new ATOM 0 HA LEU A 43 3.668 2.784 -4.410 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.430 4.111 -5.876 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.050 4.599 -6.334 1.00 0.00 H new ATOM 0 HG LEU A 43 3.643 2.292 -6.898 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.930 0.505 -6.769 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.278 1.173 -5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.794 1.649 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.066 1.974 -8.786 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.930 3.115 -8.029 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.512 3.687 -8.609 1.00 0.00 H new ATOM 691 N THR A 44 4.669 4.747 -3.189 1.00 0.00 N ATOM 692 CA THR A 44 5.351 5.918 -2.658 1.00 0.00 C ATOM 693 C THR A 44 5.903 6.766 -3.799 1.00 0.00 C ATOM 694 O THR A 44 5.950 6.329 -4.949 1.00 0.00 O ATOM 695 CB THR A 44 6.497 5.498 -1.739 1.00 0.00 C ATOM 696 OG1 THR A 44 7.453 4.771 -2.492 1.00 0.00 O ATOM 697 CG2 THR A 44 5.959 4.616 -0.609 1.00 0.00 C ATOM 0 H THR A 44 5.091 3.853 -2.939 1.00 0.00 H new ATOM 0 HA THR A 44 4.631 6.503 -2.086 1.00 0.00 H new ATOM 0 HB THR A 44 6.962 6.385 -1.309 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.039 4.445 -3.318 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.780 4.319 0.043 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.221 5.173 -0.032 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.492 3.727 -1.032 1.00 0.00 H new ATOM 705 N LYS A 45 6.313 7.988 -3.472 1.00 0.00 N ATOM 706 CA LYS A 45 6.855 8.897 -4.479 1.00 0.00 C ATOM 707 C LYS A 45 8.075 8.283 -5.164 1.00 0.00 C ATOM 708 O LYS A 45 8.124 8.168 -6.388 1.00 0.00 O ATOM 709 CB LYS A 45 7.260 10.226 -3.838 1.00 0.00 C ATOM 710 CG LYS A 45 6.006 11.051 -3.538 1.00 0.00 C ATOM 711 CD LYS A 45 6.260 11.947 -2.323 1.00 0.00 C ATOM 712 CE LYS A 45 6.693 13.337 -2.792 1.00 0.00 C ATOM 713 NZ LYS A 45 5.488 14.140 -3.145 1.00 0.00 N ATOM 0 H LYS A 45 6.281 8.370 -2.527 1.00 0.00 H new ATOM 0 HA LYS A 45 6.076 9.072 -5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.817 10.044 -2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.920 10.778 -4.507 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.743 11.660 -4.403 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.161 10.390 -3.345 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.356 12.021 -1.718 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.032 11.509 -1.690 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.259 13.837 -2.007 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.352 13.252 -3.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.782 15.085 -3.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.965 13.664 -3.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.875 14.232 -2.310 1.00 0.00 H new ATOM 727 N ARG A 46 9.060 7.899 -4.359 1.00 0.00 N ATOM 728 CA ARG A 46 10.281 7.306 -4.896 1.00 0.00 C ATOM 729 C ARG A 46 10.662 6.011 -4.165 1.00 0.00 C ATOM 730 O ARG A 46 11.689 5.404 -4.469 1.00 0.00 O ATOM 731 CB ARG A 46 11.437 8.291 -4.754 1.00 0.00 C ATOM 732 CG ARG A 46 12.529 7.951 -5.767 1.00 0.00 C ATOM 733 CD ARG A 46 13.709 8.907 -5.588 1.00 0.00 C ATOM 734 NE ARG A 46 14.747 8.641 -6.586 1.00 0.00 N ATOM 735 CZ ARG A 46 14.639 9.060 -7.856 1.00 0.00 C ATOM 736 NH1 ARG A 46 13.590 9.734 -8.264 1.00 0.00 N ATOM 737 NH2 ARG A 46 15.597 8.792 -8.701 1.00 0.00 N ATOM 0 H ARG A 46 9.039 7.986 -3.343 1.00 0.00 H new ATOM 0 HA ARG A 46 10.091 7.073 -5.944 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.082 9.309 -4.915 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.840 8.250 -3.742 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.858 6.921 -5.630 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.136 8.028 -6.781 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.366 9.937 -5.679 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.124 8.797 -4.586 1.00 0.00 H new ATOM 0 HE ARG A 46 15.579 8.121 -6.307 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.836 9.949 -7.611 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.528 10.043 -9.234 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.417 8.269 -8.393 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.526 9.105 -9.669 1.00 0.00 H new ATOM 751 N GLY A 47 9.845 5.594 -3.198 1.00 0.00 N ATOM 752 CA GLY A 47 10.141 4.381 -2.447 1.00 0.00 C ATOM 753 C GLY A 47 9.773 3.134 -3.240 1.00 0.00 C ATOM 754 O GLY A 47 10.401 2.812 -4.250 1.00 0.00 O ATOM 0 H GLY A 47 8.987 6.071 -2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.202 4.355 -2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.592 4.391 -1.506 1.00 0.00 H new ATOM 758 N ARG A 48 8.754 2.425 -2.761 1.00 0.00 N ATOM 759 CA ARG A 48 8.315 1.198 -3.424 1.00 0.00 C ATOM 760 C ARG A 48 6.835 0.931 -3.150 1.00 0.00 C ATOM 761 O ARG A 48 6.135 1.759 -2.567 1.00 0.00 O ATOM 762 CB ARG A 48 9.148 0.007 -2.925 1.00 0.00 C ATOM 763 CG ARG A 48 10.239 -0.324 -3.948 1.00 0.00 C ATOM 764 CD ARG A 48 9.733 -1.407 -4.901 1.00 0.00 C ATOM 765 NE ARG A 48 10.851 -2.036 -5.608 1.00 0.00 N ATOM 766 CZ ARG A 48 11.507 -1.415 -6.600 1.00 0.00 C ATOM 767 NH1 ARG A 48 11.173 -0.207 -6.985 1.00 0.00 N ATOM 768 NH2 ARG A 48 12.495 -2.026 -7.194 1.00 0.00 N ATOM 0 H ARG A 48 8.222 2.674 -1.927 1.00 0.00 H new ATOM 0 HA ARG A 48 8.456 1.322 -4.498 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.599 0.244 -1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.505 -0.860 -2.771 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.510 0.571 -4.508 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.139 -0.666 -3.438 1.00 0.00 H new ATOM 0 HD2 ARG A 48 9.179 -2.161 -4.342 1.00 0.00 H new ATOM 0 HD3 ARG A 48 9.040 -0.971 -5.621 1.00 0.00 H new ATOM 0 HE ARG A 48 11.140 -2.976 -5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 48 10.401 0.279 -6.528 1.00 0.00 H new ATOM 0 HH12 ARG A 48 11.685 0.247 -7.741 1.00 0.00 H new ATOM 0 HH21 ARG A 48 12.762 -2.967 -6.903 1.00 0.00 H new ATOM 0 HH22 ARG A 48 13.001 -1.563 -7.949 1.00 0.00 H new ATOM 782 N GLN A 49 6.376 -0.249 -3.567 1.00 0.00 N ATOM 783 CA GLN A 49 4.984 -0.640 -3.356 1.00 0.00 C ATOM 784 C GLN A 49 4.820 -1.247 -1.964 1.00 0.00 C ATOM 785 O GLN A 49 5.697 -1.963 -1.480 1.00 0.00 O ATOM 786 CB GLN A 49 4.556 -1.674 -4.400 1.00 0.00 C ATOM 787 CG GLN A 49 4.025 -0.961 -5.647 1.00 0.00 C ATOM 788 CD GLN A 49 4.495 -1.696 -6.899 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.652 -1.573 -7.300 1.00 0.00 O ATOM 790 NE2 GLN A 49 3.658 -2.461 -7.545 1.00 0.00 N ATOM 0 H GLN A 49 6.944 -0.946 -4.049 1.00 0.00 H new ATOM 0 HA GLN A 49 4.360 0.249 -3.450 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.402 -2.309 -4.665 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.786 -2.325 -3.986 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.936 -0.926 -5.622 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.377 0.070 -5.665 1.00 0.00 H new ATOM 0 HE21 GLN A 49 2.699 -2.563 -7.212 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.963 -2.957 -8.382 1.00 0.00 H new ATOM 799 N VAL A 50 3.693 -0.952 -1.321 1.00 0.00 N ATOM 800 CA VAL A 50 3.437 -1.478 0.019 1.00 0.00 C ATOM 801 C VAL A 50 1.982 -1.914 0.167 1.00 0.00 C ATOM 802 O VAL A 50 1.061 -1.111 0.020 1.00 0.00 O ATOM 803 CB VAL A 50 3.738 -0.413 1.080 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.564 -1.002 2.482 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.177 0.072 0.925 1.00 0.00 C ATOM 0 H VAL A 50 2.952 -0.361 -1.698 1.00 0.00 H new ATOM 0 HA VAL A 50 4.089 -2.340 0.162 1.00 0.00 H new ATOM 0 HB VAL A 50 3.047 0.419 0.946 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.780 -0.237 3.228 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.538 -1.350 2.606 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.249 -1.840 2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.389 0.829 1.680 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.860 -0.768 1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.311 0.502 -0.068 1.00 0.00 H new ATOM 815 N CYS A 51 1.793 -3.188 0.492 1.00 0.00 N ATOM 816 CA CYS A 51 0.449 -3.721 0.694 1.00 0.00 C ATOM 817 C CYS A 51 -0.114 -3.179 2.002 1.00 0.00 C ATOM 818 O CYS A 51 0.543 -3.242 3.042 1.00 0.00 O ATOM 819 CB CYS A 51 0.488 -5.249 0.771 1.00 0.00 C ATOM 820 SG CYS A 51 1.168 -5.920 -0.769 1.00 0.00 S ATOM 0 H CYS A 51 2.544 -3.866 0.620 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.179 -3.419 -0.144 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.098 -5.565 1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.516 -5.640 0.938 1.00 0.00 H new ATOM 825 N ALA A 52 -1.331 -2.640 1.953 1.00 0.00 N ATOM 826 CA ALA A 52 -1.940 -2.090 3.161 1.00 0.00 C ATOM 827 C ALA A 52 -3.461 -2.147 3.087 1.00 0.00 C ATOM 828 O ALA A 52 -4.071 -1.692 2.120 1.00 0.00 O ATOM 829 CB ALA A 52 -1.509 -0.638 3.359 1.00 0.00 C ATOM 0 H ALA A 52 -1.903 -2.573 1.111 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.603 -2.695 4.003 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.971 -0.241 4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.424 -0.590 3.455 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.824 -0.045 2.501 1.00 0.00 H new ATOM 835 N ASP A 53 -4.065 -2.704 4.134 1.00 0.00 N ATOM 836 CA ASP A 53 -5.520 -2.807 4.195 1.00 0.00 C ATOM 837 C ASP A 53 -6.110 -1.505 4.727 1.00 0.00 C ATOM 838 O ASP A 53 -5.689 -0.997 5.767 1.00 0.00 O ATOM 839 CB ASP A 53 -5.943 -3.957 5.117 1.00 0.00 C ATOM 840 CG ASP A 53 -6.111 -5.241 4.308 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.455 -5.148 3.140 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.897 -6.301 4.872 1.00 0.00 O ATOM 0 H ASP A 53 -3.576 -3.087 4.943 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.890 -3.000 3.188 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.195 -4.104 5.896 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.879 -3.708 5.617 1.00 0.00 H new ATOM 847 N LYS A 54 -7.088 -0.970 4.004 1.00 0.00 N ATOM 848 CA LYS A 54 -7.731 0.278 4.413 1.00 0.00 C ATOM 849 C LYS A 54 -8.358 0.138 5.801 1.00 0.00 C ATOM 850 O LYS A 54 -8.515 1.121 6.525 1.00 0.00 O ATOM 851 CB LYS A 54 -8.818 0.674 3.412 1.00 0.00 C ATOM 852 CG LYS A 54 -9.172 2.152 3.596 1.00 0.00 C ATOM 853 CD LYS A 54 -10.384 2.278 4.522 1.00 0.00 C ATOM 854 CE LYS A 54 -11.239 3.470 4.088 1.00 0.00 C ATOM 855 NZ LYS A 54 -12.238 3.022 3.076 1.00 0.00 N ATOM 0 H LYS A 54 -7.451 -1.374 3.141 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.964 1.051 4.443 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.471 0.497 2.394 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.704 0.056 3.559 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -8.323 2.690 4.017 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.391 2.607 2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.975 1.363 4.491 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.055 2.410 5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.747 3.900 4.951 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.606 4.252 3.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.820 3.832 2.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.743 2.631 2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.849 2.290 3.492 1.00 0.00 H new ATOM 869 N SER A 55 -8.714 -1.095 6.166 1.00 0.00 N ATOM 870 CA SER A 55 -9.322 -1.351 7.472 1.00 0.00 C ATOM 871 C SER A 55 -8.416 -0.859 8.602 1.00 0.00 C ATOM 872 O SER A 55 -8.887 -0.513 9.686 1.00 0.00 O ATOM 873 CB SER A 55 -9.582 -2.846 7.659 1.00 0.00 C ATOM 874 OG SER A 55 -9.719 -3.465 6.386 1.00 0.00 O ATOM 0 H SER A 55 -8.594 -1.923 5.583 1.00 0.00 H new ATOM 0 HA SER A 55 -10.267 -0.808 7.508 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.761 -3.303 8.211 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.486 -2.998 8.249 1.00 0.00 H new ATOM 0 HG SER A 55 -9.884 -4.424 6.504 1.00 0.00 H new ATOM 880 N LYS A 56 -7.109 -0.830 8.338 1.00 0.00 N ATOM 881 CA LYS A 56 -6.148 -0.375 9.341 1.00 0.00 C ATOM 882 C LYS A 56 -6.445 1.066 9.749 1.00 0.00 C ATOM 883 O LYS A 56 -7.458 1.641 9.351 1.00 0.00 O ATOM 884 CB LYS A 56 -4.722 -0.458 8.791 1.00 0.00 C ATOM 885 CG LYS A 56 -4.434 -1.888 8.328 1.00 0.00 C ATOM 886 CD LYS A 56 -3.745 -2.663 9.454 1.00 0.00 C ATOM 887 CE LYS A 56 -4.792 -3.436 10.259 1.00 0.00 C ATOM 888 NZ LYS A 56 -4.392 -3.466 11.695 1.00 0.00 N ATOM 0 H LYS A 56 -6.696 -1.113 7.449 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.237 -1.023 10.213 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.601 0.236 7.959 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.007 -0.163 9.559 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.363 -2.384 8.047 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.800 -1.873 7.442 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -3.010 -3.352 9.038 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.205 -1.976 10.105 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -5.769 -2.965 10.152 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.884 -4.452 9.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.103 -3.991 12.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.468 -3.934 11.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.325 -2.493 12.057 1.00 0.00 H new ATOM 902 N ASP A 57 -5.554 1.642 10.553 1.00 0.00 N ATOM 903 CA ASP A 57 -5.740 3.015 11.014 1.00 0.00 C ATOM 904 C ASP A 57 -4.899 3.983 10.188 1.00 0.00 C ATOM 905 O ASP A 57 -5.430 4.874 9.526 1.00 0.00 O ATOM 906 CB ASP A 57 -5.344 3.144 12.486 1.00 0.00 C ATOM 907 CG ASP A 57 -6.371 2.425 13.353 1.00 0.00 C ATOM 908 OD1 ASP A 57 -6.644 1.268 13.078 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.869 3.040 14.281 1.00 0.00 O ATOM 0 H ASP A 57 -4.708 1.187 10.895 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.795 3.264 10.896 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.354 2.717 12.646 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.287 4.195 12.768 1.00 0.00 H new ATOM 914 N TRP A 58 -3.582 3.808 10.240 1.00 0.00 N ATOM 915 CA TRP A 58 -2.684 4.686 9.495 1.00 0.00 C ATOM 916 C TRP A 58 -2.945 4.582 7.996 1.00 0.00 C ATOM 917 O TRP A 58 -2.747 5.542 7.252 1.00 0.00 O ATOM 918 CB TRP A 58 -1.216 4.351 9.784 1.00 0.00 C ATOM 919 CG TRP A 58 -0.915 2.927 9.424 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.105 1.861 10.237 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.358 2.400 8.185 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.697 0.716 9.577 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.229 0.995 8.307 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.045 2.998 6.979 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.283 0.214 7.266 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.561 2.216 5.932 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.680 0.827 6.076 1.00 0.00 C ATOM 0 H TRP A 58 -3.118 3.078 10.781 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.881 5.707 9.822 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.567 5.019 9.217 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.001 4.517 10.840 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.509 1.899 11.238 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.737 -0.221 9.979 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.043 4.067 6.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.371 -0.856 7.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.868 2.688 5.010 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.078 0.232 5.268 1.00 0.00 H new ATOM 938 N VAL A 59 -3.403 3.416 7.559 1.00 0.00 N ATOM 939 CA VAL A 59 -3.695 3.220 6.145 1.00 0.00 C ATOM 940 C VAL A 59 -4.961 3.978 5.769 1.00 0.00 C ATOM 941 O VAL A 59 -5.081 4.505 4.666 1.00 0.00 O ATOM 942 CB VAL A 59 -3.880 1.734 5.832 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.032 1.541 4.320 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.655 0.963 6.322 1.00 0.00 C ATOM 0 H VAL A 59 -3.578 2.604 8.151 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.854 3.599 5.565 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.774 1.364 6.334 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.164 0.482 4.100 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.902 2.096 3.968 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.139 1.908 3.815 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.780 -0.097 6.102 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.764 1.336 5.816 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.545 1.100 7.398 1.00 0.00 H new ATOM 954 N LYS A 60 -5.903 4.030 6.703 1.00 0.00 N ATOM 955 CA LYS A 60 -7.162 4.728 6.462 1.00 0.00 C ATOM 956 C LYS A 60 -6.913 6.205 6.178 1.00 0.00 C ATOM 957 O LYS A 60 -7.443 6.760 5.214 1.00 0.00 O ATOM 958 CB LYS A 60 -8.089 4.598 7.671 1.00 0.00 C ATOM 959 CG LYS A 60 -9.527 4.907 7.249 1.00 0.00 C ATOM 960 CD LYS A 60 -10.392 5.110 8.493 1.00 0.00 C ATOM 961 CE LYS A 60 -11.848 5.324 8.075 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.510 4.002 7.889 1.00 0.00 N ATOM 0 H LYS A 60 -5.822 3.602 7.625 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.636 4.270 5.594 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.028 3.590 8.082 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.775 5.283 8.458 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.550 5.802 6.627 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.924 4.090 6.647 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.315 4.242 9.148 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.036 5.970 9.060 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.374 5.903 8.834 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.891 5.898 7.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.500 4.146 7.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.012 3.465 7.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.480 3.470 8.782 1.00 0.00 H new ATOM 976 N LYS A 61 -6.102 6.840 7.020 1.00 0.00 N ATOM 977 CA LYS A 61 -5.800 8.256 6.827 1.00 0.00 C ATOM 978 C LYS A 61 -5.059 8.460 5.510 1.00 0.00 C ATOM 979 O LYS A 61 -5.203 9.489 4.853 1.00 0.00 O ATOM 980 CB LYS A 61 -4.951 8.798 7.980 1.00 0.00 C ATOM 981 CG LYS A 61 -3.683 7.957 8.128 1.00 0.00 C ATOM 982 CD LYS A 61 -2.731 8.636 9.115 1.00 0.00 C ATOM 983 CE LYS A 61 -3.152 8.301 10.546 1.00 0.00 C ATOM 984 NZ LYS A 61 -4.028 9.385 11.074 1.00 0.00 N ATOM 0 H LYS A 61 -5.650 6.408 7.826 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.744 8.801 6.803 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.688 9.839 7.792 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.524 8.776 8.907 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.936 6.957 8.480 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.197 7.840 7.160 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -1.709 8.302 8.938 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.744 9.715 8.965 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -3.682 7.349 10.567 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -2.271 8.190 11.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -3.507 9.937 11.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.316 10.010 10.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.873 8.966 11.512 1.00 0.00 H new ATOM 998 N LEU A 62 -4.272 7.457 5.123 1.00 0.00 N ATOM 999 CA LEU A 62 -3.527 7.535 3.871 1.00 0.00 C ATOM 1000 C LEU A 62 -4.491 7.561 2.698 1.00 0.00 C ATOM 1001 O LEU A 62 -4.442 8.452 1.850 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.615 6.326 3.705 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.350 6.328 4.555 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.667 4.970 4.417 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.406 7.428 4.065 1.00 0.00 C ATOM 0 H LEU A 62 -4.136 6.594 5.650 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.927 8.445 3.897 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.187 5.428 3.940 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.326 6.254 2.657 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.603 6.514 5.599 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.241 4.956 5.020 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.343 4.186 4.760 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.411 4.796 3.372 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.498 7.429 4.673 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.143 7.244 3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.900 8.396 4.149 1.00 0.00 H new ATOM 1017 N MET A 63 -5.370 6.560 2.660 1.00 0.00 N ATOM 1018 CA MET A 63 -6.359 6.452 1.581 1.00 0.00 C ATOM 1019 C MET A 63 -7.113 7.767 1.401 1.00 0.00 C ATOM 1020 O MET A 63 -7.333 8.228 0.281 1.00 0.00 O ATOM 1021 CB MET A 63 -7.372 5.344 1.887 1.00 0.00 C ATOM 1022 CG MET A 63 -6.666 3.981 1.940 1.00 0.00 C ATOM 1023 SD MET A 63 -5.964 3.575 0.321 1.00 0.00 S ATOM 1024 CE MET A 63 -7.415 2.737 -0.362 1.00 0.00 C ATOM 0 H MET A 63 -5.420 5.816 3.356 1.00 0.00 H new ATOM 0 HA MET A 63 -5.819 6.214 0.664 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.865 5.544 2.839 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.149 5.330 1.123 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.877 4.001 2.692 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.374 3.209 2.241 1.00 0.00 H new ATOM 0 HE1 MET A 63 -7.129 2.187 -1.259 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.816 2.043 0.377 1.00 0.00 H new ATOM 0 HE3 MET A 63 -8.176 3.475 -0.616 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.496 8.365 2.521 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.216 9.634 2.487 1.00 0.00 C ATOM 1036 C GLN A 64 -7.249 10.789 2.227 1.00 0.00 C ATOM 1037 O GLN A 64 -7.625 11.816 1.664 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.937 9.878 3.814 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.860 8.695 4.118 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.489 8.882 5.495 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.843 8.647 6.516 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.724 9.294 5.584 1.00 0.00 N ATOM 0 H GLN A 64 -7.323 7.998 3.457 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.948 9.583 1.681 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.211 10.002 4.617 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -9.515 10.800 3.762 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.638 8.622 3.358 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.296 7.763 4.087 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.259 9.489 4.738 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.154 9.421 6.500 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.997 10.610 2.651 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.982 11.643 2.467 1.00 0.00 C ATOM 1053 C GLN A 65 -4.515 11.701 1.013 1.00 0.00 C ATOM 1054 O GLN A 65 -4.129 12.757 0.514 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.776 11.366 3.365 1.00 0.00 C ATOM 1056 CG GLN A 65 -4.019 11.970 4.754 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.251 13.281 4.887 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.256 13.356 5.608 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -3.659 14.331 4.228 1.00 0.00 N ATOM 0 H GLN A 65 -5.666 9.767 3.120 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.431 12.600 2.735 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.611 10.292 3.448 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.876 11.794 2.924 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -5.084 12.145 4.904 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.699 11.270 5.526 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.483 14.270 3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -3.154 15.213 4.311 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.554 10.554 0.338 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.132 10.491 -1.056 1.00 0.00 C ATOM 1070 C LEU A 66 -5.338 10.220 -1.954 1.00 0.00 C ATOM 1071 O LEU A 66 -6.315 9.615 -1.513 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.104 9.377 -1.253 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.929 9.399 -0.273 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.043 8.174 -0.510 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.106 10.673 -0.490 1.00 0.00 C ATOM 0 H LEU A 66 -4.870 9.667 0.729 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.682 11.447 -1.322 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.611 8.416 -1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.712 9.441 -2.268 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.309 9.381 0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.206 8.190 0.188 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.627 7.267 -0.356 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.664 8.192 -1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.269 10.689 0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.727 10.692 -1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.736 11.546 -0.321 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.296 10.650 -3.223 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.417 10.416 -4.144 1.00 0.00 C ATOM 1089 C PRO A 67 -6.447 8.966 -4.631 1.00 0.00 C ATOM 1090 O PRO A 67 -7.168 8.137 -4.075 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.135 11.407 -5.271 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.641 11.707 -5.233 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.149 11.378 -3.819 1.00 0.00 C ATOM 0 HA PRO A 67 -7.397 10.563 -3.690 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.420 10.986 -6.235 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.716 12.320 -5.137 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.110 11.110 -5.974 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.452 12.754 -5.472 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.248 10.764 -3.838 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.908 12.280 -3.256 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.643 8.655 -5.652 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.581 7.292 -6.174 1.00 0.00 C ATOM 1103 C VAL A 68 -4.586 7.223 -7.342 1.00 0.00 C ATOM 1104 O VAL A 68 -4.079 8.246 -7.804 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.002 6.795 -6.584 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.267 6.919 -8.096 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.156 5.333 -6.159 1.00 0.00 C ATOM 0 H VAL A 68 -5.034 9.321 -6.127 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.222 6.623 -5.392 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.731 7.430 -6.080 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.271 6.558 -8.320 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.182 7.963 -8.396 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.537 6.323 -8.643 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.146 4.975 -6.441 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.397 4.728 -6.655 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.035 5.253 -5.079 1.00 0.00 H new ATOM 1117 N THR A 69 -4.318 6.007 -7.807 1.00 0.00 N ATOM 1118 CA THR A 69 -3.387 5.819 -8.917 1.00 0.00 C ATOM 1119 C THR A 69 -4.059 6.169 -10.240 1.00 0.00 C ATOM 1120 O THR A 69 -3.597 7.039 -10.978 1.00 0.00 O ATOM 1121 CB THR A 69 -2.904 4.369 -8.970 1.00 0.00 C ATOM 1122 OG1 THR A 69 -3.924 3.516 -8.473 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.644 4.217 -8.117 1.00 0.00 C ATOM 0 H THR A 69 -4.725 5.147 -7.439 1.00 0.00 H new ATOM 0 HA THR A 69 -2.534 6.479 -8.757 1.00 0.00 H new ATOM 0 HB THR A 69 -2.674 4.098 -10.000 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.188 2.881 -9.171 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.301 3.183 -8.156 1.00 0.00 H new ATOM 0 HG22 THR A 69 -0.863 4.873 -8.501 1.00 0.00 H new ATOM 0 HG23 THR A 69 -1.869 4.486 -7.085 1.00 0.00 H new