USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 601 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 76 GLN : amide:sc= -0.313 X(o=-0.31,f=-0.45) USER MOD Set 1.2: A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 18 GLN : amide:sc= 0 X(o=-0.52,f=-0.24) USER MOD Set 2.2: A 37 CYS SG : rot -124:sc= -0.518 USER MOD Set 3.1: A 16 HIS :FLIP no HD1:sc=-0.000413 F(o=-4.7,f=-2.8) USER MOD Set 3.2: A 64 GLN :FLIP amide:sc= -2.77 F(o=-4.7,f=-2.8) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HE2:sc= -0.437 K(o=-0.44,f=-1.2) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot -5:sc= 0.407 USER MOD Single : A 43 THR OG1 : rot 68:sc= 1.3 USER MOD Single : A 44 TYR OH : rot 130:sc= -0.968 USER MOD Single : A 46 SER OG : rot -29:sc= 0.346 USER MOD Single : A 49 MET CE :methyl 151:sc= -5.58! (180deg=-9.56!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 150:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.137 K(o=-0.14,f=-0.86) USER MOD Single : A 58 HIS : no HE2:sc= -4.61! C(o=-4.6!,f=-7!) USER MOD Single : A 60 SER OG : rot -90:sc= 1.16 USER MOD Single : A 67 SER OG : rot 180:sc= -0.546 USER MOD Single : A 68 HIS : no HD1:sc= -0.477 X(o=-0.48,f=-0.25) USER MOD Single : A 69 MET CE :methyl -163:sc= -0.321 (180deg=-1.22) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 GLN :FLIP amide:sc= -0.562 F(o=-1.7,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 98 N GLY A 10 -5.926 18.872 0.082 1.00 0.00 N ATOM 99 CA GLY A 10 -6.210 18.698 -1.331 1.00 0.00 C ATOM 100 C GLY A 10 -5.714 17.368 -1.862 1.00 0.00 C ATOM 101 O GLY A 10 -6.468 16.402 -1.979 1.00 0.00 O ATOM 0 HA2 GLY A 10 -7.285 18.773 -1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.745 19.507 -1.894 1.00 0.00 H new ATOM 105 N PRO A 11 -4.417 17.306 -2.196 1.00 0.00 N ATOM 106 CA PRO A 11 -3.792 16.090 -2.725 1.00 0.00 C ATOM 107 C PRO A 11 -3.674 14.994 -1.671 1.00 0.00 C ATOM 108 O PRO A 11 -3.853 13.812 -1.967 1.00 0.00 O ATOM 109 CB PRO A 11 -2.404 16.564 -3.161 1.00 0.00 C ATOM 110 CG PRO A 11 -2.128 17.758 -2.313 1.00 0.00 C ATOM 111 CD PRO A 11 -3.459 18.419 -2.083 1.00 0.00 C ATOM 0 HA PRO A 11 -4.378 15.648 -3.531 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.654 15.788 -3.008 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.387 16.819 -4.221 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.668 17.468 -1.368 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.435 18.438 -2.809 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.508 18.893 -1.103 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.655 19.195 -2.823 1.00 0.00 H new ATOM 119 N LEU A 12 -3.373 15.393 -0.440 1.00 0.00 N ATOM 120 CA LEU A 12 -3.232 14.444 0.659 1.00 0.00 C ATOM 121 C LEU A 12 -4.396 13.459 0.681 1.00 0.00 C ATOM 122 O LEU A 12 -4.208 12.257 0.496 1.00 0.00 O ATOM 123 CB LEU A 12 -3.153 15.188 1.993 1.00 0.00 C ATOM 124 CG LEU A 12 -1.753 15.606 2.447 1.00 0.00 C ATOM 125 CD1 LEU A 12 -1.830 16.438 3.717 1.00 0.00 C ATOM 126 CD2 LEU A 12 -0.875 14.382 2.662 1.00 0.00 C ATOM 0 H LEU A 12 -3.222 16.367 -0.178 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.310 13.884 0.507 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.773 16.082 1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.590 14.555 2.766 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.305 16.217 1.663 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.825 16.726 4.025 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.423 17.333 3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.298 15.852 4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.117 14.698 2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.320 13.745 3.427 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.793 13.825 1.729 1.00 0.00 H new ATOM 138 N ASN A 13 -5.599 13.977 0.906 1.00 0.00 N ATOM 139 CA ASN A 13 -6.794 13.143 0.950 1.00 0.00 C ATOM 140 C ASN A 13 -6.691 11.991 -0.044 1.00 0.00 C ATOM 141 O ASN A 13 -6.617 10.824 0.347 1.00 0.00 O ATOM 142 CB ASN A 13 -8.038 13.982 0.648 1.00 0.00 C ATOM 143 CG ASN A 13 -9.296 13.389 1.253 1.00 0.00 C ATOM 144 OD1 ASN A 13 -9.997 12.606 0.613 1.00 0.00 O ATOM 145 ND2 ASN A 13 -9.588 13.763 2.494 1.00 0.00 N ATOM 0 H ASN A 13 -5.772 14.970 1.061 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.879 12.727 1.954 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.894 14.992 1.033 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.162 14.067 -0.432 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.422 13.398 2.954 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.978 14.415 2.987 1.00 0.00 H new ATOM 152 N LEU A 14 -6.684 12.324 -1.329 1.00 0.00 N ATOM 153 CA LEU A 14 -6.589 11.317 -2.381 1.00 0.00 C ATOM 154 C LEU A 14 -5.638 10.196 -1.975 1.00 0.00 C ATOM 155 O LEU A 14 -5.892 9.023 -2.250 1.00 0.00 O ATOM 156 CB LEU A 14 -6.113 11.958 -3.686 1.00 0.00 C ATOM 157 CG LEU A 14 -7.207 12.515 -4.598 1.00 0.00 C ATOM 158 CD1 LEU A 14 -6.667 13.658 -5.442 1.00 0.00 C ATOM 159 CD2 LEU A 14 -7.773 11.415 -5.484 1.00 0.00 C ATOM 0 H LEU A 14 -6.743 13.284 -1.669 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.580 10.891 -2.534 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.426 12.767 -3.440 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.544 11.216 -4.246 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.013 12.902 -3.974 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.459 14.042 -6.085 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.311 14.455 -4.790 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.843 13.298 -6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.550 11.829 -6.126 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.976 10.998 -6.100 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.198 10.629 -4.861 1.00 0.00 H new ATOM 171 N ALA A 15 -4.542 10.564 -1.318 1.00 0.00 N ATOM 172 CA ALA A 15 -3.556 9.588 -0.871 1.00 0.00 C ATOM 173 C ALA A 15 -4.125 8.694 0.225 1.00 0.00 C ATOM 174 O ALA A 15 -3.951 7.476 0.200 1.00 0.00 O ATOM 175 CB ALA A 15 -2.301 10.295 -0.380 1.00 0.00 C ATOM 0 H ALA A 15 -4.315 11.531 -1.084 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.296 8.955 -1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.572 9.555 -0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.875 10.886 -1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.555 10.951 0.452 1.00 0.00 H new ATOM 181 N HIS A 16 -4.806 9.308 1.188 1.00 0.00 N ATOM 182 CA HIS A 16 -5.402 8.566 2.294 1.00 0.00 C ATOM 183 C HIS A 16 -6.300 7.447 1.777 1.00 0.00 C ATOM 184 O HIS A 16 -6.316 6.347 2.329 1.00 0.00 O ATOM 185 CB HIS A 16 -6.205 9.507 3.192 1.00 0.00 C ATOM 186 CG HIS A 16 -5.363 10.522 3.903 1.00 0.00 C ATOM 187 ND1 HIS A 16 -4.889 11.722 3.494 1.00 0.00 N flip ATOM 188 CD2 HIS A 16 -4.911 10.353 5.195 1.00 0.00 C flip ATOM 189 CE1 HIS A 16 -4.168 12.251 4.536 1.00 0.00 C flip ATOM 190 NE2 HIS A 16 -4.197 11.406 5.550 1.00 0.00 N flip ATOM 0 H HIS A 16 -4.959 10.316 1.225 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.596 8.120 2.876 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.950 10.024 2.588 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.748 8.916 3.930 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.110 9.494 5.819 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.660 13.204 4.527 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -3.745 11.543 6.454 1.00 0.00 H new ATOM 199 N GLN A 17 -7.047 7.736 0.716 1.00 0.00 N ATOM 200 CA GLN A 17 -7.948 6.754 0.127 1.00 0.00 C ATOM 201 C GLN A 17 -7.191 5.494 -0.280 1.00 0.00 C ATOM 202 O GLN A 17 -7.479 4.402 0.207 1.00 0.00 O ATOM 203 CB GLN A 17 -8.661 7.349 -1.089 1.00 0.00 C ATOM 204 CG GLN A 17 -9.866 8.204 -0.729 1.00 0.00 C ATOM 205 CD GLN A 17 -10.631 8.678 -1.949 1.00 0.00 C ATOM 206 OE1 GLN A 17 -10.113 9.707 -2.610 1.00 0.00 O flip ATOM 207 NE2 GLN A 17 -11.676 8.125 -2.294 1.00 0.00 N flip ATOM 0 H GLN A 17 -7.046 8.642 0.247 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.690 6.483 0.879 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.953 7.954 -1.655 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.983 6.539 -1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.534 7.631 -0.086 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -9.534 9.069 -0.154 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -12.038 7.337 -1.756 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -12.180 8.455 -3.117 1.00 0.00 H new ATOM 216 N GLN A 18 -6.222 5.656 -1.176 1.00 0.00 N ATOM 217 CA GLN A 18 -5.424 4.531 -1.649 1.00 0.00 C ATOM 218 C GLN A 18 -4.907 3.700 -0.478 1.00 0.00 C ATOM 219 O GLN A 18 -5.026 2.475 -0.475 1.00 0.00 O ATOM 220 CB GLN A 18 -4.249 5.030 -2.492 1.00 0.00 C ATOM 221 CG GLN A 18 -4.670 5.641 -3.819 1.00 0.00 C ATOM 222 CD GLN A 18 -4.856 4.601 -4.907 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.979 4.312 -5.320 1.00 0.00 O ATOM 224 NE2 GLN A 18 -3.752 4.033 -5.378 1.00 0.00 N ATOM 0 H GLN A 18 -5.971 6.555 -1.588 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.063 3.899 -2.266 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -3.691 5.772 -1.920 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.570 4.199 -2.683 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.602 6.190 -3.683 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.918 6.364 -4.137 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.841 4.303 -5.007 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.815 3.327 -6.111 1.00 0.00 H new ATOM 233 N SER A 19 -4.334 4.375 0.513 1.00 0.00 N ATOM 234 CA SER A 19 -3.796 3.698 1.687 1.00 0.00 C ATOM 235 C SER A 19 -4.826 2.745 2.285 1.00 0.00 C ATOM 236 O SER A 19 -4.494 1.633 2.695 1.00 0.00 O ATOM 237 CB SER A 19 -3.362 4.722 2.738 1.00 0.00 C ATOM 238 OG SER A 19 -2.568 4.116 3.743 1.00 0.00 O ATOM 0 H SER A 19 -4.230 5.390 0.526 1.00 0.00 H new ATOM 0 HA SER A 19 -2.928 3.117 1.375 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.799 5.523 2.259 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.242 5.178 3.191 1.00 0.00 H new ATOM 0 HG SER A 19 -2.302 4.791 4.402 1.00 0.00 H new ATOM 244 N ARG A 20 -6.078 3.189 2.330 1.00 0.00 N ATOM 245 CA ARG A 20 -7.157 2.377 2.878 1.00 0.00 C ATOM 246 C ARG A 20 -7.370 1.119 2.041 1.00 0.00 C ATOM 247 O ARG A 20 -7.679 0.053 2.572 1.00 0.00 O ATOM 248 CB ARG A 20 -8.453 3.187 2.939 1.00 0.00 C ATOM 249 CG ARG A 20 -8.590 4.022 4.202 1.00 0.00 C ATOM 250 CD ARG A 20 -9.955 4.689 4.284 1.00 0.00 C ATOM 251 NE ARG A 20 -10.316 5.030 5.657 1.00 0.00 N ATOM 252 CZ ARG A 20 -10.873 4.173 6.505 1.00 0.00 C ATOM 253 NH1 ARG A 20 -11.132 2.930 6.122 1.00 0.00 N ATOM 254 NH2 ARG A 20 -11.173 4.558 7.739 1.00 0.00 N ATOM 0 H ARG A 20 -6.370 4.107 1.993 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.876 2.078 3.888 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.502 3.845 2.071 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.301 2.506 2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.440 3.388 5.076 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.810 4.783 4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.954 5.593 3.674 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.710 4.023 3.866 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.130 5.979 5.983 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.903 2.630 5.174 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.560 2.274 6.775 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.976 5.513 8.037 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.601 3.899 8.389 1.00 0.00 H new ATOM 268 N ARG A 21 -7.204 1.253 0.729 1.00 0.00 N ATOM 269 CA ARG A 21 -7.380 0.128 -0.182 1.00 0.00 C ATOM 270 C ARG A 21 -6.325 -0.946 0.071 1.00 0.00 C ATOM 271 O ARG A 21 -6.646 -2.128 0.193 1.00 0.00 O ATOM 272 CB ARG A 21 -7.302 0.603 -1.634 1.00 0.00 C ATOM 273 CG ARG A 21 -7.161 -0.529 -2.638 1.00 0.00 C ATOM 274 CD ARG A 21 -7.165 -0.010 -4.067 1.00 0.00 C ATOM 275 NE ARG A 21 -7.270 -1.092 -5.043 1.00 0.00 N ATOM 276 CZ ARG A 21 -8.413 -1.691 -5.356 1.00 0.00 C ATOM 277 NH1 ARG A 21 -9.543 -1.316 -4.773 1.00 0.00 N ATOM 278 NH2 ARG A 21 -8.427 -2.668 -6.253 1.00 0.00 N ATOM 0 H ARG A 21 -6.948 2.129 0.273 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.364 -0.304 -0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.199 1.176 -1.869 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.454 1.280 -1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.234 -1.071 -2.449 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.978 -1.238 -2.505 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.999 0.680 -4.200 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.251 0.555 -4.250 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.419 -1.404 -5.510 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.536 -0.566 -4.082 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.420 -1.778 -5.015 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.559 -2.960 -6.703 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.305 -3.128 -6.493 1.00 0.00 H new ATOM 292 N ALA A 22 -5.067 -0.526 0.146 1.00 0.00 N ATOM 293 CA ALA A 22 -3.966 -1.451 0.385 1.00 0.00 C ATOM 294 C ALA A 22 -4.281 -2.392 1.544 1.00 0.00 C ATOM 295 O ALA A 22 -4.054 -3.598 1.456 1.00 0.00 O ATOM 296 CB ALA A 22 -2.681 -0.683 0.661 1.00 0.00 C ATOM 0 H ALA A 22 -4.785 0.449 0.045 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.830 -2.054 -0.513 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.867 -1.387 0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.439 -0.057 -0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.815 -0.054 1.541 1.00 0.00 H new ATOM 302 N ASP A 23 -4.803 -1.831 2.629 1.00 0.00 N ATOM 303 CA ASP A 23 -5.150 -2.620 3.806 1.00 0.00 C ATOM 304 C ASP A 23 -6.214 -3.660 3.469 1.00 0.00 C ATOM 305 O ASP A 23 -5.970 -4.863 3.554 1.00 0.00 O ATOM 306 CB ASP A 23 -5.646 -1.709 4.929 1.00 0.00 C ATOM 307 CG ASP A 23 -6.369 -2.476 6.020 1.00 0.00 C ATOM 308 OD1 ASP A 23 -7.573 -2.758 5.848 1.00 0.00 O ATOM 309 OD2 ASP A 23 -5.730 -2.792 7.045 1.00 0.00 O ATOM 0 H ASP A 23 -4.995 -0.833 2.718 1.00 0.00 H new ATOM 0 HA ASP A 23 -4.253 -3.141 4.141 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.799 -1.178 5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.316 -0.956 4.513 1.00 0.00 H new ATOM 314 N ARG A 24 -7.396 -3.187 3.087 1.00 0.00 N ATOM 315 CA ARG A 24 -8.498 -4.075 2.739 1.00 0.00 C ATOM 316 C ARG A 24 -8.015 -5.223 1.858 1.00 0.00 C ATOM 317 O ARG A 24 -8.570 -6.322 1.891 1.00 0.00 O ATOM 318 CB ARG A 24 -9.602 -3.296 2.021 1.00 0.00 C ATOM 319 CG ARG A 24 -10.413 -2.400 2.942 1.00 0.00 C ATOM 320 CD ARG A 24 -11.603 -3.139 3.534 1.00 0.00 C ATOM 321 NE ARG A 24 -12.682 -2.229 3.908 1.00 0.00 N ATOM 322 CZ ARG A 24 -13.806 -2.624 4.494 1.00 0.00 C ATOM 323 NH1 ARG A 24 -13.998 -3.906 4.772 1.00 0.00 N ATOM 324 NH2 ARG A 24 -14.742 -1.736 4.804 1.00 0.00 N ATOM 0 H ARG A 24 -7.615 -2.194 3.011 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.899 -4.493 3.662 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.153 -2.686 1.237 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.273 -4.002 1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.776 -2.031 3.746 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.763 -1.529 2.388 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.975 -3.865 2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.281 -3.700 4.412 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.566 -1.236 3.708 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.281 -4.592 4.536 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.863 -4.206 5.222 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.598 -0.749 4.592 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.605 -2.041 5.254 1.00 0.00 H new ATOM 338 N LEU A 25 -6.978 -4.961 1.070 1.00 0.00 N ATOM 339 CA LEU A 25 -6.419 -5.972 0.179 1.00 0.00 C ATOM 340 C LEU A 25 -5.486 -6.910 0.938 1.00 0.00 C ATOM 341 O LEU A 25 -5.537 -8.129 0.762 1.00 0.00 O ATOM 342 CB LEU A 25 -5.664 -5.304 -0.971 1.00 0.00 C ATOM 343 CG LEU A 25 -6.527 -4.630 -2.039 1.00 0.00 C ATOM 344 CD1 LEU A 25 -5.719 -3.590 -2.800 1.00 0.00 C ATOM 345 CD2 LEU A 25 -7.099 -5.667 -2.995 1.00 0.00 C ATOM 0 H LEU A 25 -6.507 -4.057 1.030 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.243 -6.559 -0.227 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.991 -4.556 -0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.042 -6.056 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.356 -4.125 -1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.349 -3.121 -3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.358 -2.831 -2.106 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.870 -4.072 -3.284 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.710 -5.170 -3.748 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.284 -6.200 -3.484 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.713 -6.375 -2.439 1.00 0.00 H new ATOM 357 N LEU A 26 -4.636 -6.336 1.782 1.00 0.00 N ATOM 358 CA LEU A 26 -3.693 -7.122 2.570 1.00 0.00 C ATOM 359 C LEU A 26 -4.419 -8.184 3.389 1.00 0.00 C ATOM 360 O LEU A 26 -3.947 -9.313 3.518 1.00 0.00 O ATOM 361 CB LEU A 26 -2.888 -6.209 3.497 1.00 0.00 C ATOM 362 CG LEU A 26 -2.408 -6.837 4.806 1.00 0.00 C ATOM 363 CD1 LEU A 26 -1.406 -7.947 4.530 1.00 0.00 C ATOM 364 CD2 LEU A 26 -1.797 -5.778 5.713 1.00 0.00 C ATOM 0 H LEU A 26 -4.580 -5.330 1.938 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.012 -7.623 1.882 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.017 -5.846 2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.499 -5.339 3.737 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.269 -7.271 5.315 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.076 -8.382 5.473 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.876 -8.718 3.920 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.547 -7.538 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.461 -6.243 6.640 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.948 -5.315 5.211 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.544 -5.017 5.939 1.00 0.00 H new ATOM 376 N ALA A 27 -5.571 -7.815 3.938 1.00 0.00 N ATOM 377 CA ALA A 27 -6.365 -8.737 4.741 1.00 0.00 C ATOM 378 C ALA A 27 -6.853 -9.914 3.903 1.00 0.00 C ATOM 379 O ALA A 27 -6.972 -11.034 4.399 1.00 0.00 O ATOM 380 CB ALA A 27 -7.545 -8.010 5.369 1.00 0.00 C ATOM 0 H ALA A 27 -5.976 -6.884 3.842 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.729 -9.128 5.535 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.129 -8.711 5.966 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.179 -7.207 6.008 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.174 -7.591 4.584 1.00 0.00 H new ATOM 386 N ALA A 28 -7.133 -9.653 2.631 1.00 0.00 N ATOM 387 CA ALA A 28 -7.606 -10.692 1.724 1.00 0.00 C ATOM 388 C ALA A 28 -6.440 -11.402 1.045 1.00 0.00 C ATOM 389 O ALA A 28 -6.634 -12.199 0.129 1.00 0.00 O ATOM 390 CB ALA A 28 -8.542 -10.096 0.682 1.00 0.00 C ATOM 0 H ALA A 28 -7.041 -8.731 2.205 1.00 0.00 H new ATOM 0 HA ALA A 28 -8.154 -11.430 2.311 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.888 -10.883 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.398 -9.641 1.180 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.011 -9.337 0.108 1.00 0.00 H new ATOM 396 N GLY A 29 -5.226 -11.106 1.502 1.00 0.00 N ATOM 397 CA GLY A 29 -4.046 -11.724 0.926 1.00 0.00 C ATOM 398 C GLY A 29 -3.698 -11.153 -0.434 1.00 0.00 C ATOM 399 O GLY A 29 -2.873 -11.712 -1.157 1.00 0.00 O ATOM 0 H GLY A 29 -5.039 -10.450 2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.201 -11.587 1.601 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -4.210 -12.798 0.835 1.00 0.00 H new ATOM 403 N LYS A 30 -4.329 -10.038 -0.786 1.00 0.00 N ATOM 404 CA LYS A 30 -4.083 -9.391 -2.069 1.00 0.00 C ATOM 405 C LYS A 30 -2.871 -8.468 -1.989 1.00 0.00 C ATOM 406 O LYS A 30 -2.870 -7.378 -2.562 1.00 0.00 O ATOM 407 CB LYS A 30 -5.315 -8.596 -2.507 1.00 0.00 C ATOM 408 CG LYS A 30 -6.484 -9.470 -2.928 1.00 0.00 C ATOM 409 CD LYS A 30 -6.235 -10.124 -4.276 1.00 0.00 C ATOM 410 CE LYS A 30 -7.529 -10.626 -4.900 1.00 0.00 C ATOM 411 NZ LYS A 30 -7.297 -11.796 -5.791 1.00 0.00 N ATOM 0 H LYS A 30 -5.015 -9.563 -0.200 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.878 -10.167 -2.806 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.631 -7.951 -1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.041 -7.945 -3.337 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.653 -10.240 -2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.391 -8.867 -2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.760 -9.408 -4.947 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.541 -10.956 -4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.229 -10.903 -4.112 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.993 -9.821 -5.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.202 -12.108 -6.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.649 -11.525 -6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.877 -12.573 -5.242 1.00 0.00 H new ATOM 425 N TYR A 31 -1.841 -8.912 -1.277 1.00 0.00 N ATOM 426 CA TYR A 31 -0.624 -8.125 -1.122 1.00 0.00 C ATOM 427 C TYR A 31 -0.237 -7.456 -2.437 1.00 0.00 C ATOM 428 O TYR A 31 -0.164 -6.230 -2.524 1.00 0.00 O ATOM 429 CB TYR A 31 0.522 -9.011 -0.631 1.00 0.00 C ATOM 430 CG TYR A 31 0.176 -9.824 0.596 1.00 0.00 C ATOM 431 CD1 TYR A 31 -0.400 -11.083 0.479 1.00 0.00 C ATOM 432 CD2 TYR A 31 0.427 -9.334 1.871 1.00 0.00 C ATOM 433 CE1 TYR A 31 -0.718 -11.829 1.598 1.00 0.00 C ATOM 434 CE2 TYR A 31 0.113 -10.073 2.995 1.00 0.00 C ATOM 435 CZ TYR A 31 -0.460 -11.320 2.853 1.00 0.00 C ATOM 436 OH TYR A 31 -0.774 -12.060 3.970 1.00 0.00 O ATOM 0 H TYR A 31 -1.825 -9.813 -0.798 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.816 -7.348 -0.382 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.817 -9.687 -1.433 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.386 -8.384 -0.409 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.603 -11.485 -0.503 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.875 -8.358 1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.166 -12.806 1.490 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.315 -9.677 3.979 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.527 -11.558 4.775 1.00 0.00 H new ATOM 446 N GLU A 32 0.010 -8.270 -3.458 1.00 0.00 N ATOM 447 CA GLU A 32 0.390 -7.757 -4.769 1.00 0.00 C ATOM 448 C GLU A 32 -0.416 -6.509 -5.120 1.00 0.00 C ATOM 449 O GLU A 32 0.144 -5.488 -5.515 1.00 0.00 O ATOM 450 CB GLU A 32 0.182 -8.830 -5.841 1.00 0.00 C ATOM 451 CG GLU A 32 0.907 -8.537 -7.144 1.00 0.00 C ATOM 452 CD GLU A 32 0.243 -9.190 -8.341 1.00 0.00 C ATOM 453 OE1 GLU A 32 -0.745 -8.622 -8.853 1.00 0.00 O ATOM 454 OE2 GLU A 32 0.710 -10.268 -8.764 1.00 0.00 O ATOM 0 H GLU A 32 -0.046 -9.287 -3.403 1.00 0.00 H new ATOM 0 HA GLU A 32 1.446 -7.488 -4.733 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.523 -9.790 -5.453 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.885 -8.928 -6.043 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.947 -7.459 -7.299 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.937 -8.886 -7.069 1.00 0.00 H new ATOM 461 N GLU A 33 -1.734 -6.602 -4.972 1.00 0.00 N ATOM 462 CA GLU A 33 -2.616 -5.482 -5.274 1.00 0.00 C ATOM 463 C GLU A 33 -2.271 -4.269 -4.414 1.00 0.00 C ATOM 464 O GLU A 33 -2.313 -3.131 -4.881 1.00 0.00 O ATOM 465 CB GLU A 33 -4.077 -5.879 -5.051 1.00 0.00 C ATOM 466 CG GLU A 33 -4.585 -6.913 -6.042 1.00 0.00 C ATOM 467 CD GLU A 33 -4.644 -6.381 -7.461 1.00 0.00 C ATOM 468 OE1 GLU A 33 -5.094 -5.230 -7.644 1.00 0.00 O ATOM 469 OE2 GLU A 33 -4.241 -7.114 -8.388 1.00 0.00 O ATOM 0 H GLU A 33 -2.213 -7.441 -4.645 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.475 -5.215 -6.321 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -4.188 -6.272 -4.040 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.701 -4.988 -5.117 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.936 -7.788 -6.013 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -5.579 -7.243 -5.740 1.00 0.00 H new ATOM 476 N ALA A 34 -1.929 -4.523 -3.155 1.00 0.00 N ATOM 477 CA ALA A 34 -1.575 -3.454 -2.229 1.00 0.00 C ATOM 478 C ALA A 34 -0.226 -2.841 -2.589 1.00 0.00 C ATOM 479 O ALA A 34 -0.036 -1.629 -2.480 1.00 0.00 O ATOM 480 CB ALA A 34 -1.555 -3.978 -0.801 1.00 0.00 C ATOM 0 H ALA A 34 -1.890 -5.460 -2.753 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.332 -2.673 -2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.289 -3.169 -0.120 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.541 -4.362 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.820 -4.779 -0.718 1.00 0.00 H new ATOM 486 N ILE A 35 0.707 -3.685 -3.017 1.00 0.00 N ATOM 487 CA ILE A 35 2.038 -3.225 -3.393 1.00 0.00 C ATOM 488 C ILE A 35 1.961 -2.088 -4.407 1.00 0.00 C ATOM 489 O ILE A 35 2.484 -0.999 -4.175 1.00 0.00 O ATOM 490 CB ILE A 35 2.883 -4.369 -3.985 1.00 0.00 C ATOM 491 CG1 ILE A 35 3.017 -5.509 -2.973 1.00 0.00 C ATOM 492 CG2 ILE A 35 4.254 -3.856 -4.398 1.00 0.00 C ATOM 493 CD1 ILE A 35 3.656 -6.754 -3.546 1.00 0.00 C ATOM 0 H ILE A 35 0.566 -4.691 -3.112 1.00 0.00 H new ATOM 0 HA ILE A 35 2.516 -2.865 -2.482 1.00 0.00 H new ATOM 0 HB ILE A 35 2.378 -4.753 -4.872 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.609 -5.164 -2.125 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.028 -5.761 -2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.839 -4.676 -4.814 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.139 -3.074 -5.149 1.00 0.00 H new ATOM 0 HG23 ILE A 35 4.768 -3.449 -3.527 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.719 -7.520 -2.773 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.053 -7.124 -4.375 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.658 -6.517 -3.904 1.00 0.00 H new ATOM 505 N SER A 36 1.303 -2.350 -5.532 1.00 0.00 N ATOM 506 CA SER A 36 1.158 -1.349 -6.583 1.00 0.00 C ATOM 507 C SER A 36 0.376 -0.141 -6.079 1.00 0.00 C ATOM 508 O SER A 36 0.727 1.004 -6.367 1.00 0.00 O ATOM 509 CB SER A 36 0.455 -1.955 -7.799 1.00 0.00 C ATOM 510 OG SER A 36 -0.823 -2.459 -7.451 1.00 0.00 O ATOM 0 H SER A 36 0.862 -3.246 -5.739 1.00 0.00 H new ATOM 0 HA SER A 36 2.154 -1.018 -6.875 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.352 -1.199 -8.577 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.065 -2.757 -8.213 1.00 0.00 H new ATOM 0 HG SER A 36 -1.252 -2.839 -8.246 1.00 0.00 H new ATOM 516 N CYS A 37 -0.686 -0.404 -5.325 1.00 0.00 N ATOM 517 CA CYS A 37 -1.520 0.662 -4.780 1.00 0.00 C ATOM 518 C CYS A 37 -0.671 1.695 -4.045 1.00 0.00 C ATOM 519 O CYS A 37 -0.915 2.898 -4.143 1.00 0.00 O ATOM 520 CB CYS A 37 -2.571 0.081 -3.834 1.00 0.00 C ATOM 521 SG CYS A 37 -3.808 1.279 -3.281 1.00 0.00 S ATOM 0 H CYS A 37 -0.990 -1.346 -5.077 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.023 1.157 -5.610 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.078 -0.744 -4.334 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.068 -0.336 -2.961 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.832 1.309 -1.982 1.00 0.00 H new ATOM 527 N HIS A 38 0.326 1.217 -3.308 1.00 0.00 N ATOM 528 CA HIS A 38 1.211 2.099 -2.555 1.00 0.00 C ATOM 529 C HIS A 38 2.077 2.931 -3.495 1.00 0.00 C ATOM 530 O HIS A 38 2.266 4.129 -3.283 1.00 0.00 O ATOM 531 CB HIS A 38 2.097 1.283 -1.613 1.00 0.00 C ATOM 532 CG HIS A 38 1.439 0.950 -0.309 1.00 0.00 C ATOM 533 ND1 HIS A 38 1.215 1.884 0.681 1.00 0.00 N ATOM 534 CD2 HIS A 38 0.955 -0.222 0.164 1.00 0.00 C ATOM 535 CE1 HIS A 38 0.622 1.300 1.707 1.00 0.00 C ATOM 536 NE2 HIS A 38 0.453 0.022 1.419 1.00 0.00 N ATOM 0 H HIS A 38 0.542 0.224 -3.216 1.00 0.00 H new ATOM 0 HA HIS A 38 0.593 2.776 -1.965 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.387 0.358 -2.111 1.00 0.00 H new ATOM 0 HB3 HIS A 38 3.013 1.840 -1.416 1.00 0.00 H new ATOM 0 HD1 HIS A 38 1.468 2.871 0.629 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.962 -1.172 -0.350 1.00 0.00 H new ATOM 0 HE1 HIS A 38 0.326 1.785 2.625 1.00 0.00 H new ATOM 545 N ARG A 39 2.601 2.288 -4.533 1.00 0.00 N ATOM 546 CA ARG A 39 3.449 2.969 -5.504 1.00 0.00 C ATOM 547 C ARG A 39 2.700 4.121 -6.167 1.00 0.00 C ATOM 548 O ARG A 39 3.271 5.180 -6.426 1.00 0.00 O ATOM 549 CB ARG A 39 3.935 1.983 -6.568 1.00 0.00 C ATOM 550 CG ARG A 39 4.769 0.843 -6.007 1.00 0.00 C ATOM 551 CD ARG A 39 5.133 -0.165 -7.086 1.00 0.00 C ATOM 552 NE ARG A 39 6.211 0.319 -7.945 1.00 0.00 N ATOM 553 CZ ARG A 39 6.013 1.100 -9.002 1.00 0.00 C ATOM 554 NH1 ARG A 39 4.786 1.482 -9.328 1.00 0.00 N ATOM 555 NH2 ARG A 39 7.044 1.499 -9.735 1.00 0.00 N ATOM 0 H ARG A 39 2.453 1.297 -4.723 1.00 0.00 H new ATOM 0 HA ARG A 39 4.310 3.376 -4.974 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.072 1.568 -7.088 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.525 2.523 -7.309 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.679 1.243 -5.559 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.216 0.343 -5.212 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.434 -1.103 -6.619 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.254 -0.379 -7.693 1.00 0.00 H new ATOM 0 HE ARG A 39 7.167 0.043 -7.722 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.991 1.176 -8.767 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.637 2.081 -10.140 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.989 1.206 -9.488 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.892 2.098 -10.546 1.00 0.00 H new ATOM 569 N LYS A 40 1.417 3.906 -6.441 1.00 0.00 N ATOM 570 CA LYS A 40 0.588 4.925 -7.073 1.00 0.00 C ATOM 571 C LYS A 40 0.507 6.176 -6.204 1.00 0.00 C ATOM 572 O LYS A 40 0.769 7.284 -6.670 1.00 0.00 O ATOM 573 CB LYS A 40 -0.818 4.379 -7.333 1.00 0.00 C ATOM 574 CG LYS A 40 -0.951 3.649 -8.658 1.00 0.00 C ATOM 575 CD LYS A 40 -0.447 2.219 -8.560 1.00 0.00 C ATOM 576 CE LYS A 40 -0.756 1.431 -9.825 1.00 0.00 C ATOM 577 NZ LYS A 40 0.241 1.694 -10.899 1.00 0.00 N ATOM 0 H LYS A 40 0.929 3.034 -6.235 1.00 0.00 H new ATOM 0 HA LYS A 40 1.048 5.194 -8.024 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.090 3.700 -6.525 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -1.529 5.204 -7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.995 3.647 -8.970 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.390 4.182 -9.426 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.629 2.222 -8.386 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.907 1.728 -7.703 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.770 0.366 -9.595 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.752 1.693 -10.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.004 1.139 -11.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.236 2.706 -11.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.188 1.420 -10.568 1.00 0.00 H new ATOM 591 N ALA A 41 0.143 5.990 -4.940 1.00 0.00 N ATOM 592 CA ALA A 41 0.030 7.103 -4.006 1.00 0.00 C ATOM 593 C ALA A 41 1.332 7.895 -3.936 1.00 0.00 C ATOM 594 O ALA A 41 1.351 9.101 -4.182 1.00 0.00 O ATOM 595 CB ALA A 41 -0.356 6.596 -2.624 1.00 0.00 C ATOM 0 H ALA A 41 -0.079 5.079 -4.539 1.00 0.00 H new ATOM 0 HA ALA A 41 -0.752 7.770 -4.368 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.437 7.438 -1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.315 6.080 -2.680 1.00 0.00 H new ATOM 0 HB3 ALA A 41 0.407 5.906 -2.264 1.00 0.00 H new ATOM 601 N THR A 42 2.419 7.208 -3.599 1.00 0.00 N ATOM 602 CA THR A 42 3.725 7.848 -3.495 1.00 0.00 C ATOM 603 C THR A 42 4.032 8.676 -4.737 1.00 0.00 C ATOM 604 O THR A 42 4.518 9.803 -4.641 1.00 0.00 O ATOM 605 CB THR A 42 4.845 6.809 -3.294 1.00 0.00 C ATOM 606 OG1 THR A 42 4.733 5.772 -4.275 1.00 0.00 O ATOM 607 CG2 THR A 42 4.778 6.205 -1.900 1.00 0.00 C ATOM 0 H THR A 42 2.421 6.209 -3.393 1.00 0.00 H new ATOM 0 HA THR A 42 3.687 8.504 -2.625 1.00 0.00 H new ATOM 0 HB THR A 42 5.804 7.314 -3.408 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.921 5.910 -4.806 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.578 5.474 -1.781 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.893 6.993 -1.156 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.815 5.714 -1.762 1.00 0.00 H new ATOM 615 N THR A 43 3.745 8.110 -5.906 1.00 0.00 N ATOM 616 CA THR A 43 3.992 8.796 -7.168 1.00 0.00 C ATOM 617 C THR A 43 3.276 10.141 -7.211 1.00 0.00 C ATOM 618 O THR A 43 3.828 11.134 -7.688 1.00 0.00 O ATOM 619 CB THR A 43 3.534 7.945 -8.368 1.00 0.00 C ATOM 620 OG1 THR A 43 4.275 6.721 -8.411 1.00 0.00 O ATOM 621 CG2 THR A 43 3.723 8.705 -9.673 1.00 0.00 C ATOM 0 H THR A 43 3.341 7.178 -6.004 1.00 0.00 H new ATOM 0 HA THR A 43 5.068 8.958 -7.236 1.00 0.00 H new ATOM 0 HB THR A 43 2.474 7.723 -8.245 1.00 0.00 H new ATOM 0 HG1 THR A 43 4.033 6.165 -7.641 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.393 8.085 -10.506 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.135 9.622 -9.648 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.777 8.953 -9.800 1.00 0.00 H new ATOM 629 N TYR A 44 2.047 10.169 -6.710 1.00 0.00 N ATOM 630 CA TYR A 44 1.255 11.393 -6.693 1.00 0.00 C ATOM 631 C TYR A 44 1.790 12.373 -5.654 1.00 0.00 C ATOM 632 O TYR A 44 2.004 13.551 -5.945 1.00 0.00 O ATOM 633 CB TYR A 44 -0.212 11.073 -6.400 1.00 0.00 C ATOM 634 CG TYR A 44 -1.081 12.301 -6.250 1.00 0.00 C ATOM 635 CD1 TYR A 44 -0.792 13.470 -6.943 1.00 0.00 C ATOM 636 CD2 TYR A 44 -2.191 12.293 -5.415 1.00 0.00 C ATOM 637 CE1 TYR A 44 -1.583 14.594 -6.809 1.00 0.00 C ATOM 638 CE2 TYR A 44 -2.989 13.412 -5.275 1.00 0.00 C ATOM 639 CZ TYR A 44 -2.680 14.560 -5.974 1.00 0.00 C ATOM 640 OH TYR A 44 -3.471 15.678 -5.837 1.00 0.00 O ATOM 0 H TYR A 44 1.577 9.357 -6.310 1.00 0.00 H new ATOM 0 HA TYR A 44 1.329 11.857 -7.677 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.608 10.454 -7.205 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.271 10.483 -5.486 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.066 13.500 -7.598 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.435 11.396 -4.865 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.344 15.495 -7.355 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.849 13.388 -4.622 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.411 15.431 -5.963 1.00 0.00 H new ATOM 650 N LEU A 45 2.006 11.879 -4.440 1.00 0.00 N ATOM 651 CA LEU A 45 2.518 12.710 -3.355 1.00 0.00 C ATOM 652 C LEU A 45 3.840 13.361 -3.746 1.00 0.00 C ATOM 653 O LEU A 45 4.013 14.572 -3.605 1.00 0.00 O ATOM 654 CB LEU A 45 2.703 11.872 -2.089 1.00 0.00 C ATOM 655 CG LEU A 45 1.421 11.447 -1.371 1.00 0.00 C ATOM 656 CD1 LEU A 45 1.733 10.448 -0.268 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.699 12.661 -0.805 1.00 0.00 C ATOM 0 H LEU A 45 1.835 10.907 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 45 1.791 13.498 -3.159 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.264 10.975 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.317 12.439 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 45 0.765 10.964 -2.095 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.809 10.157 0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.206 9.566 -0.699 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.409 10.904 0.456 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.211 12.340 -0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.349 13.173 -0.095 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.441 13.342 -1.616 1.00 0.00 H new ATOM 669 N SER A 46 4.771 12.550 -4.239 1.00 0.00 N ATOM 670 CA SER A 46 6.079 13.048 -4.648 1.00 0.00 C ATOM 671 C SER A 46 5.938 14.152 -5.692 1.00 0.00 C ATOM 672 O SER A 46 6.850 14.954 -5.889 1.00 0.00 O ATOM 673 CB SER A 46 6.929 11.906 -5.210 1.00 0.00 C ATOM 674 OG SER A 46 6.390 11.420 -6.426 1.00 0.00 O ATOM 0 H SER A 46 4.644 11.546 -4.365 1.00 0.00 H new ATOM 0 HA SER A 46 6.574 13.463 -3.770 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.949 12.254 -5.374 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.982 11.096 -4.483 1.00 0.00 H new ATOM 0 HG SER A 46 5.418 11.543 -6.425 1.00 0.00 H new ATOM 680 N GLU A 47 4.787 14.186 -6.356 1.00 0.00 N ATOM 681 CA GLU A 47 4.526 15.192 -7.380 1.00 0.00 C ATOM 682 C GLU A 47 3.960 16.466 -6.759 1.00 0.00 C ATOM 683 O GLU A 47 4.000 17.535 -7.367 1.00 0.00 O ATOM 684 CB GLU A 47 3.554 14.645 -8.427 1.00 0.00 C ATOM 685 CG GLU A 47 4.237 13.899 -9.561 1.00 0.00 C ATOM 686 CD GLU A 47 4.810 14.830 -10.611 1.00 0.00 C ATOM 687 OE1 GLU A 47 4.231 15.918 -10.817 1.00 0.00 O ATOM 688 OE2 GLU A 47 5.835 14.472 -11.226 1.00 0.00 O ATOM 0 H GLU A 47 4.021 13.530 -6.204 1.00 0.00 H new ATOM 0 HA GLU A 47 5.472 15.435 -7.865 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.845 13.976 -7.938 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.978 15.472 -8.842 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.037 13.281 -9.154 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.521 13.225 -10.031 1.00 0.00 H new ATOM 695 N ALA A 48 3.433 16.342 -5.546 1.00 0.00 N ATOM 696 CA ALA A 48 2.859 17.482 -4.842 1.00 0.00 C ATOM 697 C ALA A 48 3.951 18.389 -4.284 1.00 0.00 C ATOM 698 O ALA A 48 3.976 19.588 -4.559 1.00 0.00 O ATOM 699 CB ALA A 48 1.943 17.007 -3.724 1.00 0.00 C ATOM 0 H ALA A 48 3.392 15.463 -5.030 1.00 0.00 H new ATOM 0 HA ALA A 48 2.272 18.060 -5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 48 1.522 17.870 -3.207 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.136 16.407 -4.145 1.00 0.00 H new ATOM 0 HB3 ALA A 48 2.514 16.404 -3.018 1.00 0.00 H new ATOM 705 N MET A 49 4.853 17.808 -3.499 1.00 0.00 N ATOM 706 CA MET A 49 5.948 18.564 -2.903 1.00 0.00 C ATOM 707 C MET A 49 6.841 19.169 -3.982 1.00 0.00 C ATOM 708 O MET A 49 7.586 20.116 -3.727 1.00 0.00 O ATOM 709 CB MET A 49 6.776 17.665 -1.984 1.00 0.00 C ATOM 710 CG MET A 49 7.285 16.404 -2.664 1.00 0.00 C ATOM 711 SD MET A 49 7.884 15.175 -1.489 1.00 0.00 S ATOM 712 CE MET A 49 6.516 15.115 -0.335 1.00 0.00 C ATOM 0 H MET A 49 4.847 16.816 -3.261 1.00 0.00 H new ATOM 0 HA MET A 49 5.519 19.375 -2.315 1.00 0.00 H new ATOM 0 HB2 MET A 49 7.626 18.232 -1.605 1.00 0.00 H new ATOM 0 HB3 MET A 49 6.170 17.384 -1.122 1.00 0.00 H new ATOM 0 HG2 MET A 49 6.484 15.969 -3.262 1.00 0.00 H new ATOM 0 HG3 MET A 49 8.089 16.666 -3.352 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.463 14.124 0.115 1.00 0.00 H new ATOM 0 HE2 MET A 49 6.666 15.860 0.446 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.586 15.325 -0.863 1.00 0.00 H new ATOM 722 N LYS A 50 6.761 18.617 -5.188 1.00 0.00 N ATOM 723 CA LYS A 50 7.561 19.102 -6.306 1.00 0.00 C ATOM 724 C LYS A 50 6.964 20.379 -6.889 1.00 0.00 C ATOM 725 O LYS A 50 7.647 21.137 -7.580 1.00 0.00 O ATOM 726 CB LYS A 50 7.658 18.029 -7.394 1.00 0.00 C ATOM 727 CG LYS A 50 8.827 17.078 -7.207 1.00 0.00 C ATOM 728 CD LYS A 50 8.687 15.844 -8.083 1.00 0.00 C ATOM 729 CE LYS A 50 9.686 14.766 -7.691 1.00 0.00 C ATOM 730 NZ LYS A 50 9.720 13.655 -8.682 1.00 0.00 N ATOM 0 H LYS A 50 6.150 17.833 -5.416 1.00 0.00 H new ATOM 0 HA LYS A 50 8.561 19.326 -5.934 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.732 17.454 -7.410 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.748 18.515 -8.365 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.758 17.592 -7.447 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.889 16.778 -6.161 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.674 15.450 -8.000 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.837 16.119 -9.127 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.680 15.206 -7.604 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.426 14.369 -6.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 10.413 12.941 -8.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.778 13.218 -8.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.993 14.029 -9.613 1.00 0.00 H new ATOM 744 N LEU A 51 5.688 20.613 -6.605 1.00 0.00 N ATOM 745 CA LEU A 51 4.999 21.800 -7.100 1.00 0.00 C ATOM 746 C LEU A 51 4.836 22.836 -5.992 1.00 0.00 C ATOM 747 O LEU A 51 5.100 24.022 -6.192 1.00 0.00 O ATOM 748 CB LEU A 51 3.629 21.420 -7.665 1.00 0.00 C ATOM 749 CG LEU A 51 3.593 21.058 -9.150 1.00 0.00 C ATOM 750 CD1 LEU A 51 4.453 19.833 -9.422 1.00 0.00 C ATOM 751 CD2 LEU A 51 2.161 20.818 -9.605 1.00 0.00 C ATOM 0 H LEU A 51 5.109 19.997 -6.035 1.00 0.00 H new ATOM 0 HA LEU A 51 5.604 22.237 -7.895 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.245 20.573 -7.096 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.946 22.252 -7.498 1.00 0.00 H new ATOM 0 HG LEU A 51 3.999 21.895 -9.719 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.415 19.590 -10.484 1.00 0.00 H new ATOM 0 HD12 LEU A 51 5.483 20.041 -9.134 1.00 0.00 H new ATOM 0 HD13 LEU A 51 4.077 18.989 -8.843 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.154 20.561 -10.664 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.729 19.999 -9.030 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.573 21.722 -9.447 1.00 0.00 H new ATOM 763 N THR A 52 4.400 22.380 -4.822 1.00 0.00 N ATOM 764 CA THR A 52 4.202 23.266 -3.682 1.00 0.00 C ATOM 765 C THR A 52 5.499 23.970 -3.301 1.00 0.00 C ATOM 766 O THR A 52 6.530 23.327 -3.107 1.00 0.00 O ATOM 767 CB THR A 52 3.670 22.496 -2.458 1.00 0.00 C ATOM 768 OG1 THR A 52 2.961 23.387 -1.589 1.00 0.00 O ATOM 769 CG2 THR A 52 4.810 21.838 -1.696 1.00 0.00 C ATOM 0 H THR A 52 4.177 21.402 -4.639 1.00 0.00 H new ATOM 0 HA THR A 52 3.464 24.009 -3.984 1.00 0.00 H new ATOM 0 HB THR A 52 2.993 21.718 -2.812 1.00 0.00 H new ATOM 0 HG1 THR A 52 2.256 22.894 -1.119 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.410 21.300 -0.836 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.330 21.139 -2.351 1.00 0.00 H new ATOM 0 HG23 THR A 52 5.508 22.602 -1.354 1.00 0.00 H new ATOM 777 N GLU A 53 5.440 25.294 -3.196 1.00 0.00 N ATOM 778 CA GLU A 53 6.612 26.084 -2.838 1.00 0.00 C ATOM 779 C GLU A 53 6.695 26.282 -1.327 1.00 0.00 C ATOM 780 O GLU A 53 7.782 26.422 -0.768 1.00 0.00 O ATOM 781 CB GLU A 53 6.572 27.443 -3.540 1.00 0.00 C ATOM 782 CG GLU A 53 7.947 28.023 -3.824 1.00 0.00 C ATOM 783 CD GLU A 53 8.462 28.887 -2.689 1.00 0.00 C ATOM 784 OE1 GLU A 53 7.969 28.728 -1.553 1.00 0.00 O ATOM 785 OE2 GLU A 53 9.357 29.722 -2.937 1.00 0.00 O ATOM 0 H GLU A 53 4.594 25.841 -3.354 1.00 0.00 H new ATOM 0 HA GLU A 53 7.498 25.540 -3.165 1.00 0.00 H new ATOM 0 HB2 GLU A 53 6.029 27.341 -4.480 1.00 0.00 H new ATOM 0 HB3 GLU A 53 6.012 28.145 -2.923 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.650 27.210 -4.004 1.00 0.00 H new ATOM 0 HG3 GLU A 53 7.905 28.617 -4.737 1.00 0.00 H new ATOM 792 N SER A 54 5.537 26.292 -0.674 1.00 0.00 N ATOM 793 CA SER A 54 5.478 26.476 0.771 1.00 0.00 C ATOM 794 C SER A 54 6.179 25.331 1.495 1.00 0.00 C ATOM 795 O SER A 54 6.308 24.231 0.959 1.00 0.00 O ATOM 796 CB SER A 54 4.023 26.572 1.235 1.00 0.00 C ATOM 797 OG SER A 54 3.418 27.767 0.772 1.00 0.00 O ATOM 0 H SER A 54 4.628 26.175 -1.122 1.00 0.00 H new ATOM 0 HA SER A 54 5.993 27.405 1.015 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.463 25.712 0.868 1.00 0.00 H new ATOM 0 HB3 SER A 54 3.982 26.538 2.324 1.00 0.00 H new ATOM 0 HG SER A 54 2.488 27.804 1.080 1.00 0.00 H new ATOM 803 N GLU A 55 6.630 25.599 2.717 1.00 0.00 N ATOM 804 CA GLU A 55 7.320 24.591 3.514 1.00 0.00 C ATOM 805 C GLU A 55 6.321 23.679 4.220 1.00 0.00 C ATOM 806 O GLU A 55 6.318 22.466 4.011 1.00 0.00 O ATOM 807 CB GLU A 55 8.233 25.260 4.543 1.00 0.00 C ATOM 808 CG GLU A 55 9.276 24.325 5.130 1.00 0.00 C ATOM 809 CD GLU A 55 10.027 24.945 6.293 1.00 0.00 C ATOM 810 OE1 GLU A 55 9.426 25.090 7.377 1.00 0.00 O ATOM 811 OE2 GLU A 55 11.216 25.285 6.118 1.00 0.00 O ATOM 0 H GLU A 55 6.530 26.504 3.176 1.00 0.00 H new ATOM 0 HA GLU A 55 7.927 23.985 2.841 1.00 0.00 H new ATOM 0 HB2 GLU A 55 8.737 26.105 4.074 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.622 25.662 5.351 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.790 23.408 5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.986 24.044 4.352 1.00 0.00 H new ATOM 818 N GLN A 56 5.475 24.272 5.056 1.00 0.00 N ATOM 819 CA GLN A 56 4.473 23.513 5.794 1.00 0.00 C ATOM 820 C GLN A 56 3.880 22.407 4.927 1.00 0.00 C ATOM 821 O GLN A 56 3.916 21.233 5.292 1.00 0.00 O ATOM 822 CB GLN A 56 3.361 24.441 6.287 1.00 0.00 C ATOM 823 CG GLN A 56 3.716 25.192 7.561 1.00 0.00 C ATOM 824 CD GLN A 56 4.406 26.514 7.286 1.00 0.00 C ATOM 825 OE1 GLN A 56 4.035 27.241 6.364 1.00 0.00 O ATOM 826 NE2 GLN A 56 5.416 26.832 8.087 1.00 0.00 N ATOM 0 H GLN A 56 5.464 25.275 5.239 1.00 0.00 H new ATOM 0 HA GLN A 56 4.962 23.054 6.653 1.00 0.00 H new ATOM 0 HB2 GLN A 56 3.126 25.162 5.504 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.459 23.854 6.460 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.808 25.373 8.136 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.365 24.569 8.177 1.00 0.00 H new ATOM 0 HE21 GLN A 56 5.689 26.199 8.839 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.918 27.709 7.951 1.00 0.00 H new ATOM 835 N ALA A 57 3.335 22.791 3.777 1.00 0.00 N ATOM 836 CA ALA A 57 2.737 21.831 2.858 1.00 0.00 C ATOM 837 C ALA A 57 3.689 20.674 2.575 1.00 0.00 C ATOM 838 O ALA A 57 3.376 19.517 2.853 1.00 0.00 O ATOM 839 CB ALA A 57 2.341 22.520 1.560 1.00 0.00 C ATOM 0 H ALA A 57 3.295 23.760 3.460 1.00 0.00 H new ATOM 0 HA ALA A 57 1.842 21.424 3.329 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.896 21.791 0.883 1.00 0.00 H new ATOM 0 HB2 ALA A 57 1.618 23.308 1.772 1.00 0.00 H new ATOM 0 HB3 ALA A 57 3.225 22.955 1.094 1.00 0.00 H new ATOM 845 N HIS A 58 4.854 20.995 2.019 1.00 0.00 N ATOM 846 CA HIS A 58 5.852 19.981 1.699 1.00 0.00 C ATOM 847 C HIS A 58 5.967 18.956 2.823 1.00 0.00 C ATOM 848 O HIS A 58 5.834 17.753 2.597 1.00 0.00 O ATOM 849 CB HIS A 58 7.212 20.635 1.448 1.00 0.00 C ATOM 850 CG HIS A 58 8.301 19.654 1.140 1.00 0.00 C ATOM 851 ND1 HIS A 58 8.786 18.754 2.065 1.00 0.00 N ATOM 852 CD2 HIS A 58 8.998 19.434 0.001 1.00 0.00 C ATOM 853 CE1 HIS A 58 9.736 18.024 1.509 1.00 0.00 C ATOM 854 NE2 HIS A 58 9.884 18.416 0.257 1.00 0.00 N ATOM 0 H HIS A 58 5.129 21.948 1.781 1.00 0.00 H new ATOM 0 HA HIS A 58 5.532 19.466 0.793 1.00 0.00 H new ATOM 0 HB2 HIS A 58 7.121 21.336 0.619 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.495 21.215 2.327 1.00 0.00 H new ATOM 0 HD1 HIS A 58 8.462 18.666 3.028 1.00 0.00 H new ATOM 0 HD2 HIS A 58 8.880 19.961 -0.935 1.00 0.00 H new ATOM 0 HE1 HIS A 58 10.297 17.240 1.996 1.00 0.00 H new ATOM 863 N LEU A 59 6.216 19.441 4.035 1.00 0.00 N ATOM 864 CA LEU A 59 6.350 18.567 5.196 1.00 0.00 C ATOM 865 C LEU A 59 5.202 17.564 5.257 1.00 0.00 C ATOM 866 O LEU A 59 5.413 16.357 5.138 1.00 0.00 O ATOM 867 CB LEU A 59 6.387 19.396 6.481 1.00 0.00 C ATOM 868 CG LEU A 59 7.761 19.917 6.904 1.00 0.00 C ATOM 869 CD1 LEU A 59 8.528 20.439 5.699 1.00 0.00 C ATOM 870 CD2 LEU A 59 7.617 21.004 7.959 1.00 0.00 C ATOM 0 H LEU A 59 6.329 20.434 4.239 1.00 0.00 H new ATOM 0 HA LEU A 59 7.285 18.016 5.100 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.719 20.249 6.359 1.00 0.00 H new ATOM 0 HB3 LEU A 59 5.985 18.790 7.293 1.00 0.00 H new ATOM 0 HG LEU A 59 8.325 19.091 7.337 1.00 0.00 H new ATOM 0 HD11 LEU A 59 9.503 20.806 6.019 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.662 19.634 4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.969 21.252 5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 59 8.605 21.363 8.248 1.00 0.00 H new ATOM 0 HD22 LEU A 59 7.035 21.831 7.552 1.00 0.00 H new ATOM 0 HD23 LEU A 59 7.108 20.598 8.833 1.00 0.00 H new ATOM 882 N SER A 60 3.988 18.072 5.441 1.00 0.00 N ATOM 883 CA SER A 60 2.807 17.220 5.520 1.00 0.00 C ATOM 884 C SER A 60 2.928 16.035 4.567 1.00 0.00 C ATOM 885 O SER A 60 2.424 14.946 4.845 1.00 0.00 O ATOM 886 CB SER A 60 1.548 18.026 5.192 1.00 0.00 C ATOM 887 OG SER A 60 1.437 18.255 3.798 1.00 0.00 O ATOM 0 H SER A 60 3.796 19.069 5.538 1.00 0.00 H new ATOM 0 HA SER A 60 2.731 16.839 6.538 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.667 17.491 5.547 1.00 0.00 H new ATOM 0 HB3 SER A 60 1.575 18.980 5.719 1.00 0.00 H new ATOM 0 HG SER A 60 1.894 19.091 3.566 1.00 0.00 H new ATOM 893 N LEU A 61 3.599 16.255 3.442 1.00 0.00 N ATOM 894 CA LEU A 61 3.787 15.205 2.446 1.00 0.00 C ATOM 895 C LEU A 61 5.046 14.395 2.739 1.00 0.00 C ATOM 896 O LEU A 61 4.971 13.207 3.051 1.00 0.00 O ATOM 897 CB LEU A 61 3.874 15.814 1.045 1.00 0.00 C ATOM 898 CG LEU A 61 2.804 16.849 0.696 1.00 0.00 C ATOM 899 CD1 LEU A 61 3.266 17.726 -0.458 1.00 0.00 C ATOM 900 CD2 LEU A 61 1.489 16.163 0.354 1.00 0.00 C ATOM 0 H LEU A 61 4.022 17.150 3.196 1.00 0.00 H new ATOM 0 HA LEU A 61 2.928 14.536 2.493 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.853 16.281 0.934 1.00 0.00 H new ATOM 0 HB3 LEU A 61 3.821 15.006 0.315 1.00 0.00 H new ATOM 0 HG LEU A 61 2.643 17.485 1.567 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.492 18.457 -0.692 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.182 18.246 -0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 61 3.456 17.105 -1.333 1.00 0.00 H new ATOM 0 HD21 LEU A 61 0.739 16.915 0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 61 1.635 15.503 -0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.150 15.579 1.210 1.00 0.00 H new ATOM 912 N GLU A 62 6.200 15.048 2.639 1.00 0.00 N ATOM 913 CA GLU A 62 7.474 14.387 2.896 1.00 0.00 C ATOM 914 C GLU A 62 7.343 13.373 4.028 1.00 0.00 C ATOM 915 O GLU A 62 8.033 12.352 4.046 1.00 0.00 O ATOM 916 CB GLU A 62 8.548 15.420 3.243 1.00 0.00 C ATOM 917 CG GLU A 62 8.646 15.721 4.729 1.00 0.00 C ATOM 918 CD GLU A 62 9.680 16.784 5.043 1.00 0.00 C ATOM 919 OE1 GLU A 62 9.669 17.839 4.374 1.00 0.00 O ATOM 920 OE2 GLU A 62 10.500 16.562 5.958 1.00 0.00 O ATOM 0 H GLU A 62 6.279 16.032 2.382 1.00 0.00 H new ATOM 0 HA GLU A 62 7.768 13.857 1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 62 9.514 15.060 2.889 1.00 0.00 H new ATOM 0 HB3 GLU A 62 8.337 16.345 2.707 1.00 0.00 H new ATOM 0 HG2 GLU A 62 7.672 16.048 5.094 1.00 0.00 H new ATOM 0 HG3 GLU A 62 8.897 14.806 5.265 1.00 0.00 H new ATOM 927 N LEU A 63 6.454 13.661 4.972 1.00 0.00 N ATOM 928 CA LEU A 63 6.232 12.775 6.110 1.00 0.00 C ATOM 929 C LEU A 63 5.274 11.646 5.742 1.00 0.00 C ATOM 930 O LEU A 63 5.606 10.469 5.880 1.00 0.00 O ATOM 931 CB LEU A 63 5.676 13.565 7.296 1.00 0.00 C ATOM 932 CG LEU A 63 6.626 14.581 7.930 1.00 0.00 C ATOM 933 CD1 LEU A 63 5.842 15.667 8.651 1.00 0.00 C ATOM 934 CD2 LEU A 63 7.585 13.889 8.887 1.00 0.00 C ATOM 0 H LEU A 63 5.875 14.501 4.972 1.00 0.00 H new ATOM 0 HA LEU A 63 7.190 12.337 6.390 1.00 0.00 H new ATOM 0 HB2 LEU A 63 4.780 14.091 6.968 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.367 12.857 8.065 1.00 0.00 H new ATOM 0 HG LEU A 63 7.210 15.048 7.137 1.00 0.00 H new ATOM 0 HD11 LEU A 63 6.535 16.381 9.096 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.196 16.183 7.940 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.232 15.217 9.434 1.00 0.00 H new ATOM 0 HD21 LEU A 63 8.254 14.627 9.329 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.018 13.395 9.676 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.171 13.149 8.343 1.00 0.00 H new ATOM 946 N GLN A 64 4.087 12.014 5.271 1.00 0.00 N ATOM 947 CA GLN A 64 3.082 11.032 4.882 1.00 0.00 C ATOM 948 C GLN A 64 3.658 10.030 3.887 1.00 0.00 C ATOM 949 O GLN A 64 3.208 8.886 3.813 1.00 0.00 O ATOM 950 CB GLN A 64 1.864 11.730 4.274 1.00 0.00 C ATOM 951 CG GLN A 64 0.836 10.769 3.701 1.00 0.00 C ATOM 952 CD GLN A 64 -0.566 11.348 3.698 1.00 0.00 C ATOM 953 OE1 GLN A 64 -1.072 11.678 4.880 1.00 0.00 O flip ATOM 954 NE2 GLN A 64 -1.186 11.497 2.645 1.00 0.00 N flip ATOM 0 H GLN A 64 3.798 12.985 5.150 1.00 0.00 H new ATOM 0 HA GLN A 64 2.773 10.492 5.777 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.388 12.344 5.039 1.00 0.00 H new ATOM 0 HB3 GLN A 64 2.198 12.404 3.485 1.00 0.00 H new ATOM 0 HG2 GLN A 64 1.119 10.506 2.682 1.00 0.00 H new ATOM 0 HG3 GLN A 64 0.843 9.847 4.282 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -0.758 11.229 1.759 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -2.128 11.888 2.659 1.00 0.00 H new ATOM 963 N ARG A 65 4.654 10.467 3.124 1.00 0.00 N ATOM 964 CA ARG A 65 5.290 9.608 2.132 1.00 0.00 C ATOM 965 C ARG A 65 6.078 8.489 2.806 1.00 0.00 C ATOM 966 O ARG A 65 6.075 7.348 2.345 1.00 0.00 O ATOM 967 CB ARG A 65 6.216 10.430 1.233 1.00 0.00 C ATOM 968 CG ARG A 65 6.951 9.599 0.194 1.00 0.00 C ATOM 969 CD ARG A 65 7.752 10.476 -0.755 1.00 0.00 C ATOM 970 NE ARG A 65 8.917 9.778 -1.294 1.00 0.00 N ATOM 971 CZ ARG A 65 8.845 8.859 -2.250 1.00 0.00 C ATOM 972 NH1 ARG A 65 7.671 8.529 -2.771 1.00 0.00 N ATOM 973 NH2 ARG A 65 9.950 8.268 -2.688 1.00 0.00 N ATOM 0 H ARG A 65 5.038 11.411 3.173 1.00 0.00 H new ATOM 0 HA ARG A 65 4.507 9.159 1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.630 11.196 0.725 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.946 10.948 1.855 1.00 0.00 H new ATOM 0 HG2 ARG A 65 7.619 8.897 0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 65 6.233 9.007 -0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.112 10.801 -1.576 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.078 11.374 -0.230 1.00 0.00 H new ATOM 0 HE ARG A 65 9.836 10.009 -0.915 1.00 0.00 H new ATOM 0 HH11 ARG A 65 6.820 8.981 -2.438 1.00 0.00 H new ATOM 0 HH12 ARG A 65 7.619 7.823 -3.505 1.00 0.00 H new ATOM 0 HH21 ARG A 65 10.855 8.520 -2.290 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.894 7.562 -3.422 1.00 0.00 H new ATOM 987 N ASP A 66 6.753 8.825 3.900 1.00 0.00 N ATOM 988 CA ASP A 66 7.546 7.850 4.639 1.00 0.00 C ATOM 989 C ASP A 66 6.759 6.561 4.856 1.00 0.00 C ATOM 990 O ASP A 66 7.218 5.475 4.503 1.00 0.00 O ATOM 991 CB ASP A 66 7.981 8.429 5.986 1.00 0.00 C ATOM 992 CG ASP A 66 8.643 7.394 6.875 1.00 0.00 C ATOM 993 OD1 ASP A 66 9.741 6.920 6.517 1.00 0.00 O ATOM 994 OD2 ASP A 66 8.062 7.058 7.928 1.00 0.00 O ATOM 0 H ASP A 66 6.767 9.766 4.295 1.00 0.00 H new ATOM 0 HA ASP A 66 8.433 7.618 4.049 1.00 0.00 H new ATOM 0 HB2 ASP A 66 8.673 9.254 5.817 1.00 0.00 H new ATOM 0 HB3 ASP A 66 7.112 8.841 6.499 1.00 0.00 H new ATOM 999 N SER A 67 5.572 6.691 5.439 1.00 0.00 N ATOM 1000 CA SER A 67 4.722 5.536 5.708 1.00 0.00 C ATOM 1001 C SER A 67 4.333 4.835 4.411 1.00 0.00 C ATOM 1002 O SER A 67 4.620 3.653 4.220 1.00 0.00 O ATOM 1003 CB SER A 67 3.465 5.967 6.466 1.00 0.00 C ATOM 1004 OG SER A 67 2.524 6.568 5.592 1.00 0.00 O ATOM 0 H SER A 67 5.177 7.584 5.734 1.00 0.00 H new ATOM 0 HA SER A 67 5.286 4.836 6.324 1.00 0.00 H new ATOM 0 HB2 SER A 67 3.014 5.101 6.951 1.00 0.00 H new ATOM 0 HB3 SER A 67 3.735 6.670 7.254 1.00 0.00 H new ATOM 0 HG SER A 67 1.729 6.833 6.100 1.00 0.00 H new ATOM 1010 N HIS A 68 3.676 5.572 3.520 1.00 0.00 N ATOM 1011 CA HIS A 68 3.246 5.022 2.240 1.00 0.00 C ATOM 1012 C HIS A 68 4.291 4.059 1.684 1.00 0.00 C ATOM 1013 O HIS A 68 3.963 3.131 0.945 1.00 0.00 O ATOM 1014 CB HIS A 68 2.990 6.148 1.237 1.00 0.00 C ATOM 1015 CG HIS A 68 1.585 6.665 1.264 1.00 0.00 C ATOM 1016 ND1 HIS A 68 0.525 5.994 0.690 1.00 0.00 N ATOM 1017 CD2 HIS A 68 1.067 7.794 1.801 1.00 0.00 C ATOM 1018 CE1 HIS A 68 -0.583 6.690 0.872 1.00 0.00 C ATOM 1019 NE2 HIS A 68 -0.282 7.786 1.544 1.00 0.00 N ATOM 0 H HIS A 68 3.430 6.552 3.662 1.00 0.00 H new ATOM 0 HA HIS A 68 2.319 4.472 2.402 1.00 0.00 H new ATOM 0 HB2 HIS A 68 3.675 6.970 1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 68 3.217 5.788 0.233 1.00 0.00 H new ATOM 0 HD2 HIS A 68 1.613 8.559 2.333 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -1.568 6.410 0.529 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -0.944 8.509 1.826 1.00 0.00 H new ATOM 1028 N MET A 69 5.550 4.286 2.046 1.00 0.00 N ATOM 1029 CA MET A 69 6.642 3.438 1.584 1.00 0.00 C ATOM 1030 C MET A 69 6.989 2.381 2.628 1.00 0.00 C ATOM 1031 O MET A 69 7.267 1.230 2.293 1.00 0.00 O ATOM 1032 CB MET A 69 7.876 4.285 1.268 1.00 0.00 C ATOM 1033 CG MET A 69 7.817 4.962 -0.091 1.00 0.00 C ATOM 1034 SD MET A 69 7.598 3.788 -1.443 1.00 0.00 S ATOM 1035 CE MET A 69 8.714 2.481 -0.940 1.00 0.00 C ATOM 0 H MET A 69 5.838 5.050 2.657 1.00 0.00 H new ATOM 0 HA MET A 69 6.316 2.932 0.675 1.00 0.00 H new ATOM 0 HB2 MET A 69 7.991 5.047 2.039 1.00 0.00 H new ATOM 0 HB3 MET A 69 8.762 3.652 1.311 1.00 0.00 H new ATOM 0 HG2 MET A 69 6.996 5.678 -0.100 1.00 0.00 H new ATOM 0 HG3 MET A 69 8.735 5.528 -0.251 1.00 0.00 H new ATOM 0 HE1 MET A 69 8.925 1.835 -1.792 1.00 0.00 H new ATOM 0 HE2 MET A 69 9.644 2.917 -0.576 1.00 0.00 H new ATOM 0 HE3 MET A 69 8.253 1.895 -0.145 1.00 0.00 H new ATOM 1045 N LYS A 70 6.973 2.781 3.895 1.00 0.00 N ATOM 1046 CA LYS A 70 7.285 1.869 4.989 1.00 0.00 C ATOM 1047 C LYS A 70 6.405 0.625 4.929 1.00 0.00 C ATOM 1048 O LYS A 70 6.872 -0.488 5.168 1.00 0.00 O ATOM 1049 CB LYS A 70 7.099 2.573 6.335 1.00 0.00 C ATOM 1050 CG LYS A 70 5.703 2.420 6.914 1.00 0.00 C ATOM 1051 CD LYS A 70 5.585 3.093 8.271 1.00 0.00 C ATOM 1052 CE LYS A 70 6.296 2.294 9.353 1.00 0.00 C ATOM 1053 NZ LYS A 70 6.587 3.124 10.554 1.00 0.00 N ATOM 0 H LYS A 70 6.747 3.731 4.190 1.00 0.00 H new ATOM 0 HA LYS A 70 8.326 1.561 4.887 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.824 2.176 7.046 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.319 3.634 6.214 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.974 2.852 6.228 1.00 0.00 H new ATOM 0 HG3 LYS A 70 5.462 1.361 7.010 1.00 0.00 H new ATOM 0 HD2 LYS A 70 6.010 4.096 8.219 1.00 0.00 H new ATOM 0 HD3 LYS A 70 4.533 3.205 8.532 1.00 0.00 H new ATOM 0 HE2 LYS A 70 5.679 1.443 9.641 1.00 0.00 H new ATOM 0 HE3 LYS A 70 7.228 1.892 8.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 7.072 2.544 11.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 7.197 3.922 10.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 5.696 3.487 10.949 1.00 0.00 H new ATOM 1067 N GLN A 71 5.131 0.822 4.606 1.00 0.00 N ATOM 1068 CA GLN A 71 4.187 -0.286 4.513 1.00 0.00 C ATOM 1069 C GLN A 71 4.445 -1.118 3.261 1.00 0.00 C ATOM 1070 O GLN A 71 4.219 -2.328 3.250 1.00 0.00 O ATOM 1071 CB GLN A 71 2.751 0.240 4.503 1.00 0.00 C ATOM 1072 CG GLN A 71 2.194 0.517 5.890 1.00 0.00 C ATOM 1073 CD GLN A 71 2.049 -0.742 6.722 1.00 0.00 C ATOM 1074 OE1 GLN A 71 3.131 -1.149 7.376 1.00 0.00 O flip ATOM 1075 NE2 GLN A 71 0.975 -1.343 6.777 1.00 0.00 N flip ATOM 0 H GLN A 71 4.729 1.737 4.404 1.00 0.00 H new ATOM 0 HA GLN A 71 4.327 -0.924 5.386 1.00 0.00 H new ATOM 0 HB2 GLN A 71 2.713 1.157 3.916 1.00 0.00 H new ATOM 0 HB3 GLN A 71 2.111 -0.486 4.002 1.00 0.00 H new ATOM 0 HG2 GLN A 71 2.850 1.217 6.408 1.00 0.00 H new ATOM 0 HG3 GLN A 71 1.222 1.001 5.797 1.00 0.00 H new ATOM 0 HE21 GLN A 71 0.169 -0.995 6.258 1.00 0.00 H new ATOM 0 HE22 GLN A 71 0.892 -2.189 7.341 1.00 0.00 H new ATOM 1084 N LEU A 72 4.919 -0.461 2.208 1.00 0.00 N ATOM 1085 CA LEU A 72 5.208 -1.140 0.949 1.00 0.00 C ATOM 1086 C LEU A 72 6.299 -2.189 1.134 1.00 0.00 C ATOM 1087 O LEU A 72 6.172 -3.322 0.669 1.00 0.00 O ATOM 1088 CB LEU A 72 5.634 -0.126 -0.114 1.00 0.00 C ATOM 1089 CG LEU A 72 5.842 -0.679 -1.524 1.00 0.00 C ATOM 1090 CD1 LEU A 72 4.788 -1.726 -1.848 1.00 0.00 C ATOM 1091 CD2 LEU A 72 5.812 0.446 -2.548 1.00 0.00 C ATOM 0 H LEU A 72 5.111 0.541 2.201 1.00 0.00 H new ATOM 0 HA LEU A 72 4.299 -1.643 0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 72 4.880 0.659 -0.161 1.00 0.00 H new ATOM 0 HB3 LEU A 72 6.563 0.343 0.211 1.00 0.00 H new ATOM 0 HG LEU A 72 6.822 -1.155 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 72 4.952 -2.108 -2.856 1.00 0.00 H new ATOM 0 HD12 LEU A 72 4.858 -2.546 -1.133 1.00 0.00 H new ATOM 0 HD13 LEU A 72 3.797 -1.276 -1.788 1.00 0.00 H new ATOM 0 HD21 LEU A 72 5.962 0.034 -3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 72 4.847 0.951 -2.505 1.00 0.00 H new ATOM 0 HD23 LEU A 72 6.606 1.160 -2.328 1.00 0.00 H new ATOM 1103 N LEU A 73 7.371 -1.805 1.819 1.00 0.00 N ATOM 1104 CA LEU A 73 8.486 -2.713 2.068 1.00 0.00 C ATOM 1105 C LEU A 73 8.064 -3.851 2.992 1.00 0.00 C ATOM 1106 O LEU A 73 8.624 -4.947 2.940 1.00 0.00 O ATOM 1107 CB LEU A 73 9.662 -1.952 2.682 1.00 0.00 C ATOM 1108 CG LEU A 73 9.973 -0.587 2.067 1.00 0.00 C ATOM 1109 CD1 LEU A 73 11.218 0.013 2.701 1.00 0.00 C ATOM 1110 CD2 LEU A 73 10.143 -0.707 0.560 1.00 0.00 C ATOM 0 H LEU A 73 7.492 -0.871 2.212 1.00 0.00 H new ATOM 0 HA LEU A 73 8.796 -3.139 1.114 1.00 0.00 H new ATOM 0 HB2 LEU A 73 9.463 -1.813 3.745 1.00 0.00 H new ATOM 0 HB3 LEU A 73 10.553 -2.575 2.603 1.00 0.00 H new ATOM 0 HG LEU A 73 9.133 0.079 2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 73 11.424 0.984 2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 73 11.058 0.136 3.772 1.00 0.00 H new ATOM 0 HD13 LEU A 73 12.067 -0.651 2.535 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.364 0.274 0.139 1.00 0.00 H new ATOM 0 HD22 LEU A 73 10.964 -1.389 0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.223 -1.092 0.120 1.00 0.00 H new ATOM 1122 N LEU A 74 7.072 -3.586 3.834 1.00 0.00 N ATOM 1123 CA LEU A 74 6.572 -4.589 4.768 1.00 0.00 C ATOM 1124 C LEU A 74 5.581 -5.525 4.084 1.00 0.00 C ATOM 1125 O LEU A 74 5.520 -6.715 4.395 1.00 0.00 O ATOM 1126 CB LEU A 74 5.907 -3.911 5.967 1.00 0.00 C ATOM 1127 CG LEU A 74 6.845 -3.443 7.080 1.00 0.00 C ATOM 1128 CD1 LEU A 74 6.085 -2.621 8.109 1.00 0.00 C ATOM 1129 CD2 LEU A 74 7.524 -4.633 7.741 1.00 0.00 C ATOM 0 H LEU A 74 6.598 -2.685 3.890 1.00 0.00 H new ATOM 0 HA LEU A 74 7.419 -5.180 5.116 1.00 0.00 H new ATOM 0 HB2 LEU A 74 5.346 -3.049 5.606 1.00 0.00 H new ATOM 0 HB3 LEU A 74 5.184 -4.605 6.396 1.00 0.00 H new ATOM 0 HG LEU A 74 7.615 -2.811 6.638 1.00 0.00 H new ATOM 0 HD11 LEU A 74 6.769 -2.297 8.893 1.00 0.00 H new ATOM 0 HD12 LEU A 74 5.647 -1.748 7.626 1.00 0.00 H new ATOM 0 HD13 LEU A 74 5.293 -3.228 8.547 1.00 0.00 H new ATOM 0 HD21 LEU A 74 8.188 -4.281 8.531 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.768 -5.292 8.169 1.00 0.00 H new ATOM 0 HD23 LEU A 74 8.103 -5.181 6.998 1.00 0.00 H new ATOM 1141 N ILE A 75 4.809 -4.980 3.150 1.00 0.00 N ATOM 1142 CA ILE A 75 3.823 -5.767 2.420 1.00 0.00 C ATOM 1143 C ILE A 75 4.496 -6.695 1.415 1.00 0.00 C ATOM 1144 O ILE A 75 4.110 -7.855 1.272 1.00 0.00 O ATOM 1145 CB ILE A 75 2.821 -4.864 1.676 1.00 0.00 C ATOM 1146 CG1 ILE A 75 1.888 -4.172 2.672 1.00 0.00 C ATOM 1147 CG2 ILE A 75 2.020 -5.678 0.671 1.00 0.00 C ATOM 1148 CD1 ILE A 75 1.071 -3.056 2.060 1.00 0.00 C ATOM 0 H ILE A 75 4.847 -3.997 2.881 1.00 0.00 H new ATOM 0 HA ILE A 75 3.285 -6.362 3.158 1.00 0.00 H new ATOM 0 HB ILE A 75 3.377 -4.099 1.135 1.00 0.00 H new ATOM 0 HG12 ILE A 75 1.213 -4.913 3.100 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.481 -3.769 3.493 1.00 0.00 H new ATOM 0 HG21 ILE A 75 1.316 -5.026 0.153 1.00 0.00 H new ATOM 0 HG22 ILE A 75 2.697 -6.129 -0.054 1.00 0.00 H new ATOM 0 HG23 ILE A 75 1.472 -6.462 1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 75 0.433 -2.611 2.824 1.00 0.00 H new ATOM 0 HD12 ILE A 75 1.739 -2.295 1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 75 0.451 -3.457 1.258 1.00 0.00 H new ATOM 1160 N GLN A 76 5.506 -6.177 0.723 1.00 0.00 N ATOM 1161 CA GLN A 76 6.234 -6.961 -0.268 1.00 0.00 C ATOM 1162 C GLN A 76 6.790 -8.239 0.351 1.00 0.00 C ATOM 1163 O GLN A 76 6.423 -9.343 -0.049 1.00 0.00 O ATOM 1164 CB GLN A 76 7.372 -6.133 -0.868 1.00 0.00 C ATOM 1165 CG GLN A 76 6.918 -5.172 -1.955 1.00 0.00 C ATOM 1166 CD GLN A 76 8.074 -4.622 -2.767 1.00 0.00 C ATOM 1167 OE1 GLN A 76 8.964 -5.365 -3.183 1.00 0.00 O ATOM 1168 NE2 GLN A 76 8.066 -3.315 -2.999 1.00 0.00 N ATOM 0 H GLN A 76 5.838 -5.219 0.830 1.00 0.00 H new ATOM 0 HA GLN A 76 5.538 -7.236 -1.060 1.00 0.00 H new ATOM 0 HB2 GLN A 76 7.856 -5.566 -0.073 1.00 0.00 H new ATOM 0 HB3 GLN A 76 8.122 -6.807 -1.281 1.00 0.00 H new ATOM 0 HG2 GLN A 76 6.223 -5.684 -2.620 1.00 0.00 H new ATOM 0 HG3 GLN A 76 6.373 -4.345 -1.499 1.00 0.00 H new ATOM 0 HE21 GLN A 76 7.308 -2.737 -2.635 1.00 0.00 H new ATOM 0 HE22 GLN A 76 8.817 -2.889 -3.541 1.00 0.00 H new ATOM 1177 N GLU A 77 7.678 -8.080 1.327 1.00 0.00 N ATOM 1178 CA GLU A 77 8.285 -9.223 2.000 1.00 0.00 C ATOM 1179 C GLU A 77 7.216 -10.178 2.522 1.00 0.00 C ATOM 1180 O GLU A 77 7.359 -11.398 2.430 1.00 0.00 O ATOM 1181 CB GLU A 77 9.171 -8.751 3.155 1.00 0.00 C ATOM 1182 CG GLU A 77 8.394 -8.140 4.308 1.00 0.00 C ATOM 1183 CD GLU A 77 7.946 -9.174 5.323 1.00 0.00 C ATOM 1184 OE1 GLU A 77 7.919 -10.373 4.975 1.00 0.00 O ATOM 1185 OE2 GLU A 77 7.622 -8.784 6.464 1.00 0.00 O ATOM 0 H GLU A 77 7.993 -7.172 1.669 1.00 0.00 H new ATOM 0 HA GLU A 77 8.899 -9.755 1.274 1.00 0.00 H new ATOM 0 HB2 GLU A 77 9.750 -9.596 3.526 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.883 -8.017 2.779 1.00 0.00 H new ATOM 0 HG2 GLU A 77 9.015 -7.394 4.805 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.521 -7.618 3.917 1.00 0.00 H new ATOM 1192 N ARG A 78 6.145 -9.615 3.071 1.00 0.00 N ATOM 1193 CA ARG A 78 5.052 -10.416 3.610 1.00 0.00 C ATOM 1194 C ARG A 78 4.482 -11.346 2.542 1.00 0.00 C ATOM 1195 O ARG A 78 4.193 -12.512 2.811 1.00 0.00 O ATOM 1196 CB ARG A 78 3.947 -9.509 4.154 1.00 0.00 C ATOM 1197 CG ARG A 78 4.203 -9.021 5.571 1.00 0.00 C ATOM 1198 CD ARG A 78 4.189 -10.170 6.567 1.00 0.00 C ATOM 1199 NE ARG A 78 3.747 -9.741 7.891 1.00 0.00 N ATOM 1200 CZ ARG A 78 4.532 -9.114 8.760 1.00 0.00 C ATOM 1201 NH1 ARG A 78 5.791 -8.843 8.447 1.00 0.00 N ATOM 1202 NH2 ARG A 78 4.057 -8.755 9.946 1.00 0.00 N ATOM 0 H ARG A 78 6.010 -8.607 3.154 1.00 0.00 H new ATOM 0 HA ARG A 78 5.447 -11.024 4.424 1.00 0.00 H new ATOM 0 HB2 ARG A 78 3.839 -8.647 3.496 1.00 0.00 H new ATOM 0 HB3 ARG A 78 3.000 -10.049 4.130 1.00 0.00 H new ATOM 0 HG2 ARG A 78 5.166 -8.513 5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 78 3.444 -8.289 5.848 1.00 0.00 H new ATOM 0 HD2 ARG A 78 3.530 -10.958 6.202 1.00 0.00 H new ATOM 0 HD3 ARG A 78 5.188 -10.599 6.640 1.00 0.00 H new ATOM 0 HE ARG A 78 2.783 -9.933 8.163 1.00 0.00 H new ATOM 0 HH11 ARG A 78 6.160 -9.116 7.536 1.00 0.00 H new ATOM 0 HH12 ARG A 78 6.391 -8.361 9.117 1.00 0.00 H new ATOM 0 HH21 ARG A 78 3.088 -8.961 10.191 1.00 0.00 H new ATOM 0 HH22 ARG A 78 4.661 -8.274 10.613 1.00 0.00 H new ATOM 1216 N TRP A 79 4.321 -10.821 1.333 1.00 0.00 N ATOM 1217 CA TRP A 79 3.785 -11.604 0.225 1.00 0.00 C ATOM 1218 C TRP A 79 4.707 -12.770 -0.114 1.00 0.00 C ATOM 1219 O TRP A 79 4.280 -13.924 -0.142 1.00 0.00 O ATOM 1220 CB TRP A 79 3.589 -10.717 -1.005 1.00 0.00 C ATOM 1221 CG TRP A 79 2.922 -11.423 -2.146 1.00 0.00 C ATOM 1222 CD1 TRP A 79 2.106 -12.516 -2.069 1.00 0.00 C ATOM 1223 CD2 TRP A 79 3.015 -11.087 -3.535 1.00 0.00 C ATOM 1224 NE1 TRP A 79 1.687 -12.879 -3.327 1.00 0.00 N ATOM 1225 CE2 TRP A 79 2.230 -12.017 -4.243 1.00 0.00 C ATOM 1226 CE3 TRP A 79 3.684 -10.089 -4.249 1.00 0.00 C ATOM 1227 CZ2 TRP A 79 2.098 -11.978 -5.628 1.00 0.00 C ATOM 1228 CZ3 TRP A 79 3.552 -10.052 -5.624 1.00 0.00 C ATOM 1229 CH2 TRP A 79 2.763 -10.991 -6.302 1.00 0.00 C ATOM 0 H TRP A 79 4.554 -9.857 1.095 1.00 0.00 H new ATOM 0 HA TRP A 79 2.819 -12.007 0.531 1.00 0.00 H new ATOM 0 HB2 TRP A 79 2.993 -9.848 -0.726 1.00 0.00 H new ATOM 0 HB3 TRP A 79 4.559 -10.345 -1.334 1.00 0.00 H new ATOM 0 HD1 TRP A 79 1.831 -13.021 -1.155 1.00 0.00 H new ATOM 0 HE1 TRP A 79 1.072 -13.663 -3.543 1.00 0.00 H new ATOM 0 HE3 TRP A 79 4.293 -9.360 -3.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 79 1.492 -12.702 -6.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 79 4.066 -9.286 -6.186 1.00 0.00 H new ATOM 0 HH2 TRP A 79 2.678 -10.934 -7.377 1.00 0.00 H new ATOM 1240 N LYS A 80 5.973 -12.461 -0.372 1.00 0.00 N ATOM 1241 CA LYS A 80 6.957 -13.483 -0.708 1.00 0.00 C ATOM 1242 C LYS A 80 6.876 -14.657 0.263 1.00 0.00 C ATOM 1243 O LYS A 80 6.749 -15.810 -0.151 1.00 0.00 O ATOM 1244 CB LYS A 80 8.367 -12.889 -0.689 1.00 0.00 C ATOM 1245 CG LYS A 80 8.453 -11.506 -1.310 1.00 0.00 C ATOM 1246 CD LYS A 80 9.872 -11.174 -1.741 1.00 0.00 C ATOM 1247 CE LYS A 80 10.134 -9.677 -1.691 1.00 0.00 C ATOM 1248 NZ LYS A 80 9.552 -8.972 -2.866 1.00 0.00 N ATOM 0 H LYS A 80 6.342 -11.510 -0.355 1.00 0.00 H new ATOM 0 HA LYS A 80 6.736 -13.848 -1.711 1.00 0.00 H new ATOM 0 HB2 LYS A 80 8.716 -12.837 0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 80 9.042 -13.560 -1.221 1.00 0.00 H new ATOM 0 HG2 LYS A 80 7.788 -11.452 -2.172 1.00 0.00 H new ATOM 0 HG3 LYS A 80 8.106 -10.762 -0.593 1.00 0.00 H new ATOM 0 HD2 LYS A 80 10.580 -11.690 -1.093 1.00 0.00 H new ATOM 0 HD3 LYS A 80 10.041 -11.540 -2.754 1.00 0.00 H new ATOM 0 HE2 LYS A 80 9.712 -9.265 -0.775 1.00 0.00 H new ATOM 0 HE3 LYS A 80 11.209 -9.497 -1.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 9.752 -7.954 -2.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 9.973 -9.347 -3.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 8.523 -9.122 -2.886 1.00 0.00 H new ATOM 1262 N ARG A 81 6.948 -14.356 1.555 1.00 0.00 N ATOM 1263 CA ARG A 81 6.882 -15.387 2.585 1.00 0.00 C ATOM 1264 C ARG A 81 5.704 -16.325 2.340 1.00 0.00 C ATOM 1265 O ARG A 81 5.850 -17.546 2.386 1.00 0.00 O ATOM 1266 CB ARG A 81 6.760 -14.748 3.969 1.00 0.00 C ATOM 1267 CG ARG A 81 8.098 -14.508 4.650 1.00 0.00 C ATOM 1268 CD ARG A 81 8.510 -15.698 5.502 1.00 0.00 C ATOM 1269 NE ARG A 81 9.428 -15.314 6.571 1.00 0.00 N ATOM 1270 CZ ARG A 81 9.695 -16.082 7.621 1.00 0.00 C ATOM 1271 NH1 ARG A 81 9.119 -17.270 7.742 1.00 0.00 N ATOM 1272 NH2 ARG A 81 10.542 -15.662 8.553 1.00 0.00 N ATOM 0 H ARG A 81 7.052 -13.407 1.914 1.00 0.00 H new ATOM 0 HA ARG A 81 7.803 -15.969 2.541 1.00 0.00 H new ATOM 0 HB2 ARG A 81 6.234 -13.798 3.876 1.00 0.00 H new ATOM 0 HB3 ARG A 81 6.149 -15.390 4.604 1.00 0.00 H new ATOM 0 HG2 ARG A 81 8.862 -14.317 3.896 1.00 0.00 H new ATOM 0 HG3 ARG A 81 8.035 -13.616 5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 81 7.622 -16.159 5.935 1.00 0.00 H new ATOM 0 HD3 ARG A 81 8.983 -16.450 4.870 1.00 0.00 H new ATOM 0 HE ARG A 81 9.889 -14.406 6.508 1.00 0.00 H new ATOM 0 HH11 ARG A 81 8.469 -17.597 7.027 1.00 0.00 H new ATOM 0 HH12 ARG A 81 9.326 -17.857 8.550 1.00 0.00 H new ATOM 0 HH21 ARG A 81 10.988 -14.749 8.463 1.00 0.00 H new ATOM 0 HH22 ARG A 81 10.747 -16.252 9.359 1.00 0.00 H new