USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 407 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 41 CYS SG : rot 60:sc= -2.01! USER MOD Set 1.2: A 44 CYS SG : rot -45:sc= 1.09 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -5.17! C(o=-10!,f=-8.5!) USER MOD Set 1.4: A 62 HIS : no HD1:sc= -3.89! C(o=-10!,f=-11!) USER MOD Set 2.1: A 10 CYS SG : rot 140:sc= -1.88 USER MOD Set 2.2: A 13 CYS SG : rot -36:sc= -0.612 USER MOD Set 2.3: A 26 HIS : no HE2:sc= -0.184 X(o=-10,f=-10) USER MOD Set 2.4: A 30 HIS : no HD1:sc= -7.34! C(o=-10!,f=-10!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot -18:sc= -0.556 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000283) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc=-0.00387 X(o=-0.0039,f=-0.33) USER MOD Single : A 27 GLN : amide:sc=-0.00441 K(o=-0.0044,f=-0.53) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -43:sc= 0.00244 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -14.597 -11.634 9.691 1.00 0.00 N ATOM 60 CA GLY A 7 -14.325 -10.208 9.713 1.00 0.00 C ATOM 61 C GLY A 7 -14.146 -9.631 8.323 1.00 0.00 C ATOM 62 O GLY A 7 -13.610 -10.292 7.433 1.00 0.00 O ATOM 0 HA2 GLY A 7 -15.144 -9.693 10.214 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.425 -10.022 10.299 1.00 0.00 H new ATOM 66 N LEU A 8 -14.595 -8.395 8.135 1.00 0.00 N ATOM 67 CA LEU A 8 -14.483 -7.729 6.842 1.00 0.00 C ATOM 68 C LEU A 8 -13.042 -7.308 6.570 1.00 0.00 C ATOM 69 O LEU A 8 -12.216 -7.266 7.481 1.00 0.00 O ATOM 70 CB LEU A 8 -15.401 -6.507 6.795 1.00 0.00 C ATOM 71 CG LEU A 8 -16.848 -6.737 7.231 1.00 0.00 C ATOM 72 CD1 LEU A 8 -17.443 -5.460 7.805 1.00 0.00 C ATOM 73 CD2 LEU A 8 -17.685 -7.239 6.063 1.00 0.00 C ATOM 0 H LEU A 8 -15.040 -7.834 8.861 1.00 0.00 H new ATOM 0 HA LEU A 8 -14.788 -8.435 6.069 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -14.971 -5.730 7.428 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -15.407 -6.121 5.776 1.00 0.00 H new ATOM 0 HG LEU A 8 -16.854 -7.499 8.010 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -18.473 -5.644 8.110 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -16.860 -5.143 8.670 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -17.423 -4.677 7.047 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -18.712 -7.397 6.393 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -17.671 -6.501 5.261 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -17.273 -8.179 5.697 1.00 0.00 H new ATOM 85 N GLN A 9 -12.750 -6.994 5.312 1.00 0.00 N ATOM 86 CA GLN A 9 -11.410 -6.574 4.921 1.00 0.00 C ATOM 87 C GLN A 9 -11.469 -5.524 3.816 1.00 0.00 C ATOM 88 O GLN A 9 -12.269 -5.630 2.887 1.00 0.00 O ATOM 89 CB GLN A 9 -10.592 -7.779 4.453 1.00 0.00 C ATOM 90 CG GLN A 9 -9.262 -7.402 3.820 1.00 0.00 C ATOM 91 CD GLN A 9 -8.198 -8.464 4.021 1.00 0.00 C ATOM 92 OE1 GLN A 9 -8.281 -9.556 3.459 1.00 0.00 O ATOM 93 NE2 GLN A 9 -7.190 -8.147 4.826 1.00 0.00 N ATOM 0 H GLN A 9 -13.423 -7.023 4.546 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.926 -6.131 5.792 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.407 -8.435 5.304 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.179 -8.349 3.733 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.406 -7.235 2.753 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.915 -6.460 4.246 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.162 -7.230 5.271 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.444 -8.821 4.999 1.00 0.00 H new ATOM 102 N CYS A 10 -10.616 -4.510 3.925 1.00 0.00 N ATOM 103 CA CYS A 10 -10.571 -3.440 2.936 1.00 0.00 C ATOM 104 C CYS A 10 -9.665 -3.817 1.767 1.00 0.00 C ATOM 105 O CYS A 10 -8.715 -4.582 1.928 1.00 0.00 O ATOM 106 CB CYS A 10 -10.078 -2.143 3.580 1.00 0.00 C ATOM 107 SG CYS A 10 -9.431 -0.922 2.393 1.00 0.00 S ATOM 0 H CYS A 10 -9.947 -4.407 4.688 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.581 -3.288 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.899 -1.692 4.138 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.296 -2.382 4.301 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.817 0.269 2.742 1.00 0.00 H new ATOM 112 N GLU A 11 -9.966 -3.273 0.593 1.00 0.00 N ATOM 113 CA GLU A 11 -9.179 -3.552 -0.603 1.00 0.00 C ATOM 114 C GLU A 11 -8.205 -2.414 -0.891 1.00 0.00 C ATOM 115 O GLU A 11 -7.111 -2.636 -1.411 1.00 0.00 O ATOM 116 CB GLU A 11 -10.098 -3.769 -1.807 1.00 0.00 C ATOM 117 CG GLU A 11 -10.815 -2.508 -2.260 1.00 0.00 C ATOM 118 CD GLU A 11 -12.107 -2.804 -2.997 1.00 0.00 C ATOM 119 OE1 GLU A 11 -12.810 -3.757 -2.600 1.00 0.00 O ATOM 120 OE2 GLU A 11 -12.414 -2.084 -3.970 1.00 0.00 O ATOM 0 H GLU A 11 -10.749 -2.637 0.444 1.00 0.00 H new ATOM 0 HA GLU A 11 -8.605 -4.462 -0.425 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.510 -4.160 -2.637 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.839 -4.528 -1.556 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.031 -1.886 -1.392 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.155 -1.932 -2.909 1.00 0.00 H new ATOM 127 N ILE A 12 -8.610 -1.195 -0.551 1.00 0.00 N ATOM 128 CA ILE A 12 -7.774 -0.022 -0.772 1.00 0.00 C ATOM 129 C ILE A 12 -6.374 -0.230 -0.204 1.00 0.00 C ATOM 130 O ILE A 12 -5.385 -0.211 -0.938 1.00 0.00 O ATOM 131 CB ILE A 12 -8.391 1.238 -0.138 1.00 0.00 C ATOM 132 CG1 ILE A 12 -9.716 1.582 -0.821 1.00 0.00 C ATOM 133 CG2 ILE A 12 -7.422 2.407 -0.230 1.00 0.00 C ATOM 134 CD1 ILE A 12 -10.921 0.955 -0.155 1.00 0.00 C ATOM 0 H ILE A 12 -9.513 -0.994 -0.121 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.709 0.120 -1.851 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.588 1.037 0.915 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.839 2.665 -0.831 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -9.675 1.256 -1.860 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.873 3.290 0.223 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.501 2.159 0.298 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.196 2.611 -1.277 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.825 1.242 -0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.820 -0.130 -0.168 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.987 1.301 0.877 1.00 0.00 H new ATOM 146 N CYS A 13 -6.298 -0.430 1.107 1.00 0.00 N ATOM 147 CA CYS A 13 -5.020 -0.644 1.776 1.00 0.00 C ATOM 148 C CYS A 13 -4.864 -2.101 2.199 1.00 0.00 C ATOM 149 O CYS A 13 -3.780 -2.675 2.102 1.00 0.00 O ATOM 150 CB CYS A 13 -4.901 0.270 2.997 1.00 0.00 C ATOM 151 SG CYS A 13 -6.177 -0.015 4.266 1.00 0.00 S ATOM 0 H CYS A 13 -7.107 -0.448 1.728 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.224 -0.403 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.918 0.131 3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.957 1.308 2.668 1.00 0.00 H new ATOM 0 HG CYS A 13 -7.301 -0.324 3.690 1.00 0.00 H new ATOM 156 N GLY A 14 -5.957 -2.695 2.670 1.00 0.00 N ATOM 157 CA GLY A 14 -5.921 -4.080 3.101 1.00 0.00 C ATOM 158 C GLY A 14 -6.158 -4.230 4.591 1.00 0.00 C ATOM 159 O GLY A 14 -5.578 -5.105 5.234 1.00 0.00 O ATOM 0 H GLY A 14 -6.866 -2.241 2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.677 -4.646 2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.954 -4.512 2.845 1.00 0.00 H new ATOM 163 N PHE A 15 -7.012 -3.374 5.141 1.00 0.00 N ATOM 164 CA PHE A 15 -7.323 -3.413 6.565 1.00 0.00 C ATOM 165 C PHE A 15 -8.443 -4.410 6.851 1.00 0.00 C ATOM 166 O PHE A 15 -8.959 -5.059 5.941 1.00 0.00 O ATOM 167 CB PHE A 15 -7.725 -2.022 7.060 1.00 0.00 C ATOM 168 CG PHE A 15 -7.627 -1.864 8.550 1.00 0.00 C ATOM 169 CD1 PHE A 15 -6.393 -1.871 9.181 1.00 0.00 C ATOM 170 CD2 PHE A 15 -8.768 -1.709 9.320 1.00 0.00 C ATOM 171 CE1 PHE A 15 -6.300 -1.726 10.553 1.00 0.00 C ATOM 172 CE2 PHE A 15 -8.681 -1.563 10.692 1.00 0.00 C ATOM 173 CZ PHE A 15 -7.445 -1.572 11.309 1.00 0.00 C ATOM 0 H PHE A 15 -7.501 -2.645 4.622 1.00 0.00 H new ATOM 0 HA PHE A 15 -6.428 -3.736 7.097 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.089 -1.277 6.581 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.749 -1.816 6.747 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.494 -1.991 8.595 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -9.737 -1.702 8.843 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.332 -1.733 11.033 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.578 -1.442 11.281 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.375 -1.459 12.381 1.00 0.00 H new ATOM 183 N THR A 16 -8.813 -4.526 8.122 1.00 0.00 N ATOM 184 CA THR A 16 -9.870 -5.444 8.529 1.00 0.00 C ATOM 185 C THR A 16 -10.752 -4.823 9.606 1.00 0.00 C ATOM 186 O THR A 16 -10.255 -4.226 10.562 1.00 0.00 O ATOM 187 CB THR A 16 -9.290 -6.769 9.057 1.00 0.00 C ATOM 188 OG1 THR A 16 -8.026 -6.534 9.689 1.00 0.00 O ATOM 189 CG2 THR A 16 -9.119 -7.773 7.928 1.00 0.00 C ATOM 0 H THR A 16 -8.397 -3.996 8.888 1.00 0.00 H new ATOM 0 HA THR A 16 -10.472 -5.647 7.643 1.00 0.00 H new ATOM 0 HB THR A 16 -9.989 -7.181 9.785 1.00 0.00 H new ATOM 0 HG1 THR A 16 -7.665 -7.381 10.023 1.00 0.00 H new ATOM 0 HG21 THR A 16 -8.708 -8.701 8.325 1.00 0.00 H new ATOM 0 HG22 THR A 16 -10.087 -7.972 7.469 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.439 -7.366 7.179 1.00 0.00 H new ATOM 197 N CYS A 17 -12.063 -4.969 9.447 1.00 0.00 N ATOM 198 CA CYS A 17 -13.015 -4.422 10.407 1.00 0.00 C ATOM 199 C CYS A 17 -14.187 -5.376 10.614 1.00 0.00 C ATOM 200 O CYS A 17 -14.781 -5.864 9.652 1.00 0.00 O ATOM 201 CB CYS A 17 -13.528 -3.062 9.930 1.00 0.00 C ATOM 202 SG CYS A 17 -12.220 -1.899 9.474 1.00 0.00 S ATOM 0 H CYS A 17 -12.491 -5.461 8.663 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.500 -4.295 11.359 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -14.181 -3.213 9.071 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -14.136 -2.618 10.718 1.00 0.00 H new ATOM 0 HG CYS A 17 -11.094 -2.285 9.997 1.00 0.00 H new ATOM 208 N ARG A 18 -14.513 -5.639 11.875 1.00 0.00 N ATOM 209 CA ARG A 18 -15.612 -6.538 12.209 1.00 0.00 C ATOM 210 C ARG A 18 -16.958 -5.888 11.903 1.00 0.00 C ATOM 211 O ARG A 18 -17.858 -6.529 11.363 1.00 0.00 O ATOM 212 CB ARG A 18 -15.547 -6.931 13.686 1.00 0.00 C ATOM 213 CG ARG A 18 -14.271 -7.663 14.066 1.00 0.00 C ATOM 214 CD ARG A 18 -14.464 -8.507 15.317 1.00 0.00 C ATOM 215 NE ARG A 18 -14.781 -7.689 16.485 1.00 0.00 N ATOM 216 CZ ARG A 18 -13.863 -7.202 17.312 1.00 0.00 C ATOM 217 NH1 ARG A 18 -12.577 -7.448 17.100 1.00 0.00 N ATOM 218 NH2 ARG A 18 -14.230 -6.466 18.353 1.00 0.00 N ATOM 0 H ARG A 18 -14.032 -5.243 12.682 1.00 0.00 H new ATOM 0 HA ARG A 18 -15.514 -7.435 11.597 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -15.636 -6.032 14.296 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -16.403 -7.563 13.923 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.957 -8.301 13.240 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.472 -6.941 14.233 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.266 -9.226 15.149 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.558 -9.080 15.511 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.761 -7.480 16.676 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.291 -8.013 16.300 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.874 -7.073 17.737 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.218 -6.274 18.519 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.524 -6.092 18.988 1.00 0.00 H new ATOM 232 N GLN A 19 -17.086 -4.612 12.253 1.00 0.00 N ATOM 233 CA GLN A 19 -18.322 -3.876 12.017 1.00 0.00 C ATOM 234 C GLN A 19 -18.318 -3.233 10.634 1.00 0.00 C ATOM 235 O GLN A 19 -17.399 -2.491 10.285 1.00 0.00 O ATOM 236 CB GLN A 19 -18.515 -2.803 13.090 1.00 0.00 C ATOM 237 CG GLN A 19 -18.760 -3.370 14.479 1.00 0.00 C ATOM 238 CD GLN A 19 -18.832 -2.293 15.544 1.00 0.00 C ATOM 239 OE1 GLN A 19 -19.916 -1.849 15.923 1.00 0.00 O ATOM 240 NE2 GLN A 19 -17.674 -1.866 16.034 1.00 0.00 N ATOM 0 H GLN A 19 -16.349 -4.067 12.701 1.00 0.00 H new ATOM 0 HA GLN A 19 -19.150 -4.583 12.067 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -17.632 -2.165 13.117 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -19.357 -2.169 12.811 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -19.691 -3.937 14.477 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -17.962 -4.069 14.728 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -16.798 -2.261 15.691 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -17.660 -1.143 16.753 1.00 0.00 H new ATOM 249 N LYS A 20 -19.349 -3.523 9.848 1.00 0.00 N ATOM 250 CA LYS A 20 -19.466 -2.974 8.503 1.00 0.00 C ATOM 251 C LYS A 20 -19.264 -1.462 8.514 1.00 0.00 C ATOM 252 O LYS A 20 -18.366 -0.941 7.853 1.00 0.00 O ATOM 253 CB LYS A 20 -20.835 -3.312 7.908 1.00 0.00 C ATOM 254 CG LYS A 20 -20.893 -3.172 6.397 1.00 0.00 C ATOM 255 CD LYS A 20 -20.413 -4.434 5.700 1.00 0.00 C ATOM 256 CE LYS A 20 -19.887 -4.135 4.305 1.00 0.00 C ATOM 257 NZ LYS A 20 -19.874 -5.351 3.445 1.00 0.00 N ATOM 0 H LYS A 20 -20.117 -4.137 10.120 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.688 -3.423 7.885 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.098 -4.334 8.180 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -21.586 -2.660 8.354 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.916 -2.953 6.090 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.279 -2.327 6.085 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -19.628 -4.902 6.293 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -21.233 -5.149 5.635 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -20.506 -3.368 3.840 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -18.878 -3.730 4.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.493 -5.109 2.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -19.277 -6.080 3.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -20.843 -5.714 3.342 1.00 0.00 H new ATOM 271 N ALA A 21 -20.106 -0.763 9.269 1.00 0.00 N ATOM 272 CA ALA A 21 -20.017 0.689 9.368 1.00 0.00 C ATOM 273 C ALA A 21 -18.564 1.147 9.433 1.00 0.00 C ATOM 274 O ALA A 21 -18.182 2.126 8.791 1.00 0.00 O ATOM 275 CB ALA A 21 -20.783 1.182 10.586 1.00 0.00 C ATOM 0 H ALA A 21 -20.857 -1.178 9.820 1.00 0.00 H new ATOM 0 HA ALA A 21 -20.466 1.118 8.472 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -20.708 2.268 10.648 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -21.831 0.895 10.498 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -20.360 0.737 11.487 1.00 0.00 H new ATOM 281 N SER A 22 -17.758 0.434 10.213 1.00 0.00 N ATOM 282 CA SER A 22 -16.347 0.771 10.366 1.00 0.00 C ATOM 283 C SER A 22 -15.631 0.733 9.019 1.00 0.00 C ATOM 284 O SER A 22 -14.971 1.696 8.626 1.00 0.00 O ATOM 285 CB SER A 22 -15.673 -0.195 11.342 1.00 0.00 C ATOM 286 OG SER A 22 -14.543 0.403 11.953 1.00 0.00 O ATOM 0 H SER A 22 -18.058 -0.381 10.749 1.00 0.00 H new ATOM 0 HA SER A 22 -16.281 1.783 10.765 1.00 0.00 H new ATOM 0 HB2 SER A 22 -16.386 -0.499 12.108 1.00 0.00 H new ATOM 0 HB3 SER A 22 -15.369 -1.098 10.813 1.00 0.00 H new ATOM 0 HG SER A 22 -14.131 -0.234 12.573 1.00 0.00 H new ATOM 292 N LEU A 23 -15.766 -0.386 8.316 1.00 0.00 N ATOM 293 CA LEU A 23 -15.132 -0.552 7.013 1.00 0.00 C ATOM 294 C LEU A 23 -15.456 0.623 6.096 1.00 0.00 C ATOM 295 O LEU A 23 -14.561 1.329 5.634 1.00 0.00 O ATOM 296 CB LEU A 23 -15.588 -1.860 6.365 1.00 0.00 C ATOM 297 CG LEU A 23 -14.682 -2.416 5.265 1.00 0.00 C ATOM 298 CD1 LEU A 23 -13.327 -2.806 5.836 1.00 0.00 C ATOM 299 CD2 LEU A 23 -15.339 -3.608 4.585 1.00 0.00 C ATOM 0 H LEU A 23 -16.309 -1.192 8.626 1.00 0.00 H new ATOM 0 HA LEU A 23 -14.053 -0.585 7.163 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -15.683 -2.615 7.145 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -16.583 -1.707 5.946 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.528 -1.637 4.519 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.696 -3.199 5.039 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -12.852 -1.929 6.276 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -13.461 -3.569 6.603 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -14.680 -3.991 3.805 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -15.523 -4.391 5.321 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -16.285 -3.298 4.141 1.00 0.00 H new ATOM 311 N ASN A 24 -16.744 0.828 5.839 1.00 0.00 N ATOM 312 CA ASN A 24 -17.188 1.919 4.979 1.00 0.00 C ATOM 313 C ASN A 24 -16.601 3.250 5.442 1.00 0.00 C ATOM 314 O ASN A 24 -16.079 4.023 4.639 1.00 0.00 O ATOM 315 CB ASN A 24 -18.716 1.999 4.968 1.00 0.00 C ATOM 316 CG ASN A 24 -19.345 0.907 4.125 1.00 0.00 C ATOM 317 OD1 ASN A 24 -18.924 0.658 2.995 1.00 0.00 O ATOM 318 ND2 ASN A 24 -20.360 0.248 4.673 1.00 0.00 N ATOM 0 H ASN A 24 -17.498 0.253 6.214 1.00 0.00 H new ATOM 0 HA ASN A 24 -16.834 1.718 3.968 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -19.088 1.926 5.990 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -19.024 2.972 4.586 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -20.823 -0.498 4.154 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -20.676 0.488 5.613 1.00 0.00 H new ATOM 325 N TRP A 25 -16.691 3.509 6.741 1.00 0.00 N ATOM 326 CA TRP A 25 -16.169 4.746 7.312 1.00 0.00 C ATOM 327 C TRP A 25 -14.649 4.795 7.205 1.00 0.00 C ATOM 328 O TRP A 25 -14.055 5.873 7.163 1.00 0.00 O ATOM 329 CB TRP A 25 -16.595 4.876 8.775 1.00 0.00 C ATOM 330 CG TRP A 25 -16.359 6.243 9.343 1.00 0.00 C ATOM 331 CD1 TRP A 25 -15.154 6.801 9.663 1.00 0.00 C ATOM 332 CD2 TRP A 25 -17.353 7.224 9.659 1.00 0.00 C ATOM 333 NE1 TRP A 25 -15.339 8.068 10.159 1.00 0.00 N ATOM 334 CE2 TRP A 25 -16.679 8.352 10.166 1.00 0.00 C ATOM 335 CE3 TRP A 25 -18.747 7.259 9.561 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -17.353 9.500 10.574 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -19.414 8.399 9.967 1.00 0.00 C ATOM 338 CH2 TRP A 25 -18.717 9.507 10.468 1.00 0.00 C ATOM 0 H TRP A 25 -17.120 2.880 7.419 1.00 0.00 H new ATOM 0 HA TRP A 25 -16.581 5.581 6.746 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -17.654 4.633 8.861 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -16.050 4.144 9.371 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -14.196 6.317 9.543 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -14.599 8.696 10.472 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.293 6.411 9.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -16.818 10.355 10.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.491 8.437 9.897 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -19.267 10.384 10.776 1.00 0.00 H new ATOM 349 N HIS A 26 -14.025 3.622 7.162 1.00 0.00 N ATOM 350 CA HIS A 26 -12.573 3.533 7.060 1.00 0.00 C ATOM 351 C HIS A 26 -12.116 3.737 5.618 1.00 0.00 C ATOM 352 O HIS A 26 -11.086 4.363 5.367 1.00 0.00 O ATOM 353 CB HIS A 26 -12.087 2.177 7.573 1.00 0.00 C ATOM 354 CG HIS A 26 -10.837 1.696 6.903 1.00 0.00 C ATOM 355 ND1 HIS A 26 -9.575 1.919 7.413 1.00 0.00 N ATOM 356 CD2 HIS A 26 -10.660 0.997 5.757 1.00 0.00 C ATOM 357 CE1 HIS A 26 -8.676 1.380 6.609 1.00 0.00 C ATOM 358 NE2 HIS A 26 -9.308 0.814 5.597 1.00 0.00 N ATOM 0 H HIS A 26 -14.502 2.721 7.196 1.00 0.00 H new ATOM 0 HA HIS A 26 -12.141 4.323 7.675 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -11.911 2.246 8.646 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -12.875 1.439 7.426 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -9.368 2.422 8.276 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -11.437 0.648 5.093 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.606 1.399 6.755 1.00 0.00 H new ATOM 366 N GLN A 27 -12.889 3.206 4.677 1.00 0.00 N ATOM 367 CA GLN A 27 -12.562 3.329 3.261 1.00 0.00 C ATOM 368 C GLN A 27 -12.531 4.793 2.835 1.00 0.00 C ATOM 369 O GLN A 27 -11.517 5.284 2.337 1.00 0.00 O ATOM 370 CB GLN A 27 -13.576 2.560 2.413 1.00 0.00 C ATOM 371 CG GLN A 27 -13.616 1.071 2.713 1.00 0.00 C ATOM 372 CD GLN A 27 -13.986 0.240 1.500 1.00 0.00 C ATOM 373 OE1 GLN A 27 -14.641 0.726 0.577 1.00 0.00 O ATOM 374 NE2 GLN A 27 -13.567 -1.020 1.495 1.00 0.00 N ATOM 0 H GLN A 27 -13.746 2.687 4.869 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.571 2.903 3.104 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.568 2.982 2.576 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.338 2.703 1.359 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.641 0.753 3.083 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -14.336 0.884 3.510 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.027 -1.381 2.281 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.785 -1.627 0.705 1.00 0.00 H new ATOM 383 N ARG A 28 -13.647 5.486 3.035 1.00 0.00 N ATOM 384 CA ARG A 28 -13.748 6.894 2.670 1.00 0.00 C ATOM 385 C ARG A 28 -12.464 7.640 3.021 1.00 0.00 C ATOM 386 O ARG A 28 -12.031 8.531 2.291 1.00 0.00 O ATOM 387 CB ARG A 28 -14.938 7.543 3.379 1.00 0.00 C ATOM 388 CG ARG A 28 -14.939 7.331 4.885 1.00 0.00 C ATOM 389 CD ARG A 28 -16.213 7.863 5.521 1.00 0.00 C ATOM 390 NE ARG A 28 -17.398 7.149 5.053 1.00 0.00 N ATOM 391 CZ ARG A 28 -18.637 7.465 5.413 1.00 0.00 C ATOM 392 NH1 ARG A 28 -18.852 8.478 6.240 1.00 0.00 N ATOM 393 NH2 ARG A 28 -19.664 6.768 4.944 1.00 0.00 N ATOM 0 H ARG A 28 -14.494 5.095 3.448 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.900 6.954 1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -14.935 8.613 3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -15.862 7.140 2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.838 6.268 5.104 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.076 7.830 5.324 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -16.141 7.775 6.605 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.316 8.924 5.294 1.00 0.00 H new ATOM 0 HE ARG A 28 -17.267 6.364 4.415 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -18.065 9.017 6.602 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -19.804 8.719 6.515 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -19.503 5.988 4.306 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -20.615 7.012 5.221 1.00 0.00 H new ATOM 407 N LYS A 29 -11.860 7.270 4.145 1.00 0.00 N ATOM 408 CA LYS A 29 -10.625 7.902 4.595 1.00 0.00 C ATOM 409 C LYS A 29 -9.609 7.981 3.459 1.00 0.00 C ATOM 410 O LYS A 29 -8.967 9.012 3.257 1.00 0.00 O ATOM 411 CB LYS A 29 -10.030 7.127 5.773 1.00 0.00 C ATOM 412 CG LYS A 29 -10.973 7.004 6.957 1.00 0.00 C ATOM 413 CD LYS A 29 -10.399 6.099 8.034 1.00 0.00 C ATOM 414 CE LYS A 29 -11.291 6.064 9.266 1.00 0.00 C ATOM 415 NZ LYS A 29 -11.120 7.279 10.109 1.00 0.00 N ATOM 0 H LYS A 29 -12.206 6.535 4.762 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.862 8.916 4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.750 6.129 5.436 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.115 7.622 6.098 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.165 7.992 7.375 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.931 6.609 6.621 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.283 5.090 7.639 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.405 6.449 8.313 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.333 5.980 8.958 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.060 5.177 9.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.745 7.217 10.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.131 7.346 10.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.364 8.124 9.554 1.00 0.00 H new ATOM 429 N HIS A 30 -9.470 6.885 2.720 1.00 0.00 N ATOM 430 CA HIS A 30 -8.533 6.831 1.603 1.00 0.00 C ATOM 431 C HIS A 30 -8.851 7.912 0.574 1.00 0.00 C ATOM 432 O HIS A 30 -7.949 8.506 -0.015 1.00 0.00 O ATOM 433 CB HIS A 30 -8.575 5.453 0.941 1.00 0.00 C ATOM 434 CG HIS A 30 -8.289 4.327 1.885 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.114 4.222 2.599 1.00 0.00 N ATOM 436 CD2 HIS A 30 -9.035 3.252 2.233 1.00 0.00 C ATOM 437 CE1 HIS A 30 -7.149 3.131 3.343 1.00 0.00 C ATOM 438 NE2 HIS A 30 -8.304 2.525 3.140 1.00 0.00 N ATOM 0 H HIS A 30 -9.993 6.023 2.874 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.531 7.009 1.993 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.559 5.302 0.496 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.850 5.427 0.128 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.022 3.011 1.866 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.366 2.792 4.005 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.605 1.658 3.585 1.00 0.00 H new ATOM 521 N LEU A 37 -0.837 12.135 -1.196 1.00 0.00 N ATOM 522 CA LEU A 37 -0.034 11.482 -2.224 1.00 0.00 C ATOM 523 C LEU A 37 -0.475 11.916 -3.618 1.00 0.00 C ATOM 524 O LEU A 37 -1.656 11.841 -3.957 1.00 0.00 O ATOM 525 CB LEU A 37 -0.140 9.962 -2.092 1.00 0.00 C ATOM 526 CG LEU A 37 -0.111 9.407 -0.667 1.00 0.00 C ATOM 527 CD1 LEU A 37 0.873 10.188 0.189 1.00 0.00 C ATOM 528 CD2 LEU A 37 -1.502 9.444 -0.052 1.00 0.00 C ATOM 0 HA LEU A 37 1.005 11.781 -2.083 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.067 9.640 -2.567 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.679 9.511 -2.653 1.00 0.00 H new ATOM 0 HG LEU A 37 0.219 8.369 -0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.880 9.779 1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.871 10.110 -0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.574 11.236 0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -1.462 9.045 0.962 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.860 10.473 -0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.182 8.840 -0.653 1.00 0.00 H new ATOM 540 N ARG A 38 0.482 12.367 -4.422 1.00 0.00 N ATOM 541 CA ARG A 38 0.192 12.811 -5.780 1.00 0.00 C ATOM 542 C ARG A 38 0.926 11.949 -6.803 1.00 0.00 C ATOM 543 O ARG A 38 0.457 11.766 -7.927 1.00 0.00 O ATOM 544 CB ARG A 38 0.589 14.278 -5.955 1.00 0.00 C ATOM 545 CG ARG A 38 0.276 15.142 -4.744 1.00 0.00 C ATOM 546 CD ARG A 38 1.473 15.250 -3.813 1.00 0.00 C ATOM 547 NE ARG A 38 1.513 16.535 -3.119 1.00 0.00 N ATOM 548 CZ ARG A 38 0.596 16.925 -2.241 1.00 0.00 C ATOM 549 NH1 ARG A 38 -0.428 16.134 -1.951 1.00 0.00 N ATOM 550 NH2 ARG A 38 0.702 18.109 -1.652 1.00 0.00 N ATOM 0 H ARG A 38 1.465 12.435 -4.157 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.880 12.709 -5.947 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.657 14.334 -6.165 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.072 14.684 -6.824 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.021 16.138 -5.073 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.570 14.719 -4.203 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.436 14.444 -3.081 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.391 15.119 -4.386 1.00 0.00 H new ATOM 0 HE ARG A 38 2.288 17.167 -3.320 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.513 15.223 -2.403 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.131 16.436 -1.276 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.488 18.720 -1.873 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.003 18.408 -0.978 1.00 0.00 H new ATOM 564 N PHE A 39 2.079 11.422 -6.406 1.00 0.00 N ATOM 565 CA PHE A 39 2.879 10.581 -7.288 1.00 0.00 C ATOM 566 C PHE A 39 2.665 9.103 -6.972 1.00 0.00 C ATOM 567 O PHE A 39 3.209 8.564 -6.008 1.00 0.00 O ATOM 568 CB PHE A 39 4.363 10.933 -7.156 1.00 0.00 C ATOM 569 CG PHE A 39 4.619 12.405 -7.011 1.00 0.00 C ATOM 570 CD1 PHE A 39 4.373 13.049 -5.808 1.00 0.00 C ATOM 571 CD2 PHE A 39 5.106 13.146 -8.075 1.00 0.00 C ATOM 572 CE1 PHE A 39 4.607 14.404 -5.672 1.00 0.00 C ATOM 573 CE2 PHE A 39 5.343 14.501 -7.945 1.00 0.00 C ATOM 574 CZ PHE A 39 5.094 15.131 -6.741 1.00 0.00 C ATOM 0 H PHE A 39 2.480 11.562 -5.479 1.00 0.00 H new ATOM 0 HA PHE A 39 2.559 10.765 -8.314 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.776 10.414 -6.291 1.00 0.00 H new ATOM 0 HB3 PHE A 39 4.895 10.564 -8.033 1.00 0.00 H new ATOM 0 HD1 PHE A 39 3.994 12.485 -4.968 1.00 0.00 H new ATOM 0 HD2 PHE A 39 5.303 12.658 -9.018 1.00 0.00 H new ATOM 0 HE1 PHE A 39 4.409 14.895 -4.730 1.00 0.00 H new ATOM 0 HE2 PHE A 39 5.722 15.067 -8.783 1.00 0.00 H new ATOM 0 HZ PHE A 39 5.280 16.190 -6.636 1.00 0.00 H new ATOM 584 N PRO A 40 1.854 8.433 -7.803 1.00 0.00 N ATOM 585 CA PRO A 40 1.548 7.009 -7.633 1.00 0.00 C ATOM 586 C PRO A 40 2.750 6.119 -7.931 1.00 0.00 C ATOM 587 O PRO A 40 3.796 6.597 -8.372 1.00 0.00 O ATOM 588 CB PRO A 40 0.434 6.761 -8.653 1.00 0.00 C ATOM 589 CG PRO A 40 0.633 7.808 -9.694 1.00 0.00 C ATOM 590 CD PRO A 40 1.172 9.012 -8.972 1.00 0.00 C ATOM 0 HA PRO A 40 1.266 6.772 -6.607 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.504 5.760 -9.080 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.550 6.843 -8.192 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.329 7.469 -10.461 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.305 8.042 -10.197 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.860 9.581 -9.597 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.374 9.693 -8.675 1.00 0.00 H new ATOM 598 N CYS A 41 2.595 4.822 -7.688 1.00 0.00 N ATOM 599 CA CYS A 41 3.667 3.864 -7.929 1.00 0.00 C ATOM 600 C CYS A 41 3.379 3.028 -9.173 1.00 0.00 C ATOM 601 O CYS A 41 2.521 2.147 -9.156 1.00 0.00 O ATOM 602 CB CYS A 41 3.844 2.949 -6.717 1.00 0.00 C ATOM 603 SG CYS A 41 5.367 1.949 -6.756 1.00 0.00 S ATOM 0 H CYS A 41 1.736 4.410 -7.324 1.00 0.00 H new ATOM 0 HA CYS A 41 4.589 4.422 -8.092 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.845 3.558 -5.813 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.985 2.281 -6.651 1.00 0.00 H new ATOM 0 HG CYS A 41 6.401 2.735 -6.798 1.00 0.00 H new ATOM 608 N GLU A 42 4.104 3.313 -10.251 1.00 0.00 N ATOM 609 CA GLU A 42 3.925 2.588 -11.504 1.00 0.00 C ATOM 610 C GLU A 42 4.331 1.125 -11.348 1.00 0.00 C ATOM 611 O GLU A 42 4.207 0.332 -12.282 1.00 0.00 O ATOM 612 CB GLU A 42 4.746 3.241 -12.618 1.00 0.00 C ATOM 613 CG GLU A 42 6.247 3.161 -12.395 1.00 0.00 C ATOM 614 CD GLU A 42 6.737 4.160 -11.365 1.00 0.00 C ATOM 615 OE1 GLU A 42 6.376 5.350 -11.474 1.00 0.00 O ATOM 616 OE2 GLU A 42 7.482 3.752 -10.449 1.00 0.00 O ATOM 0 H GLU A 42 4.819 4.039 -10.282 1.00 0.00 H new ATOM 0 HA GLU A 42 2.869 2.628 -11.770 1.00 0.00 H new ATOM 0 HB2 GLU A 42 4.502 2.762 -13.566 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.456 4.288 -12.706 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.510 2.154 -12.072 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.761 3.337 -13.340 1.00 0.00 H new ATOM 623 N PHE A 43 4.818 0.775 -10.162 1.00 0.00 N ATOM 624 CA PHE A 43 5.244 -0.591 -9.883 1.00 0.00 C ATOM 625 C PHE A 43 4.095 -1.412 -9.305 1.00 0.00 C ATOM 626 O PHE A 43 3.773 -2.490 -9.807 1.00 0.00 O ATOM 627 CB PHE A 43 6.425 -0.591 -8.911 1.00 0.00 C ATOM 628 CG PHE A 43 7.763 -0.645 -9.593 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.417 0.522 -9.955 1.00 0.00 C ATOM 630 CD2 PHE A 43 8.365 -1.861 -9.871 1.00 0.00 C ATOM 631 CE1 PHE A 43 9.648 0.475 -10.583 1.00 0.00 C ATOM 632 CE2 PHE A 43 9.596 -1.913 -10.498 1.00 0.00 C ATOM 633 CZ PHE A 43 10.238 -0.744 -10.854 1.00 0.00 C ATOM 0 H PHE A 43 4.927 1.419 -9.379 1.00 0.00 H new ATOM 0 HA PHE A 43 5.556 -1.047 -10.823 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.377 0.306 -8.293 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.333 -1.445 -8.240 1.00 0.00 H new ATOM 0 HD1 PHE A 43 7.961 1.478 -9.744 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.867 -2.779 -9.595 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.148 1.391 -10.861 1.00 0.00 H new ATOM 0 HE2 PHE A 43 10.055 -2.868 -10.709 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.200 -0.783 -11.344 1.00 0.00 H new ATOM 643 N CYS A 44 3.480 -0.895 -8.247 1.00 0.00 N ATOM 644 CA CYS A 44 2.368 -1.578 -7.598 1.00 0.00 C ATOM 645 C CYS A 44 1.094 -0.741 -7.677 1.00 0.00 C ATOM 646 O CYS A 44 -0.011 -1.277 -7.740 1.00 0.00 O ATOM 647 CB CYS A 44 2.707 -1.875 -6.136 1.00 0.00 C ATOM 648 SG CYS A 44 3.082 -0.394 -5.145 1.00 0.00 S ATOM 0 H CYS A 44 3.734 -0.004 -7.820 1.00 0.00 H new ATOM 0 HA CYS A 44 2.197 -2.518 -8.122 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.869 -2.402 -5.680 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.564 -2.548 -6.102 1.00 0.00 H new ATOM 0 HG CYS A 44 3.884 0.382 -5.811 1.00 0.00 H new ATOM 653 N GLY A 45 1.259 0.579 -7.673 1.00 0.00 N ATOM 654 CA GLY A 45 0.115 1.469 -7.744 1.00 0.00 C ATOM 655 C GLY A 45 -0.001 2.362 -6.524 1.00 0.00 C ATOM 656 O GLY A 45 -0.865 3.238 -6.467 1.00 0.00 O ATOM 0 H GLY A 45 2.164 1.047 -7.622 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.195 2.088 -8.637 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.795 0.878 -7.846 1.00 0.00 H new ATOM 660 N LYS A 46 0.869 2.139 -5.545 1.00 0.00 N ATOM 661 CA LYS A 46 0.861 2.929 -4.320 1.00 0.00 C ATOM 662 C LYS A 46 0.932 4.421 -4.633 1.00 0.00 C ATOM 663 O LYS A 46 0.982 4.818 -5.797 1.00 0.00 O ATOM 664 CB LYS A 46 2.034 2.529 -3.423 1.00 0.00 C ATOM 665 CG LYS A 46 1.723 1.366 -2.497 1.00 0.00 C ATOM 666 CD LYS A 46 2.914 1.019 -1.619 1.00 0.00 C ATOM 667 CE LYS A 46 2.897 1.808 -0.319 1.00 0.00 C ATOM 668 NZ LYS A 46 2.135 1.103 0.748 1.00 0.00 N ATOM 0 H LYS A 46 1.589 1.417 -5.576 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.074 2.730 -3.796 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.886 2.266 -4.050 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.332 3.389 -2.824 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.868 1.618 -1.869 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.439 0.495 -3.088 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.906 -0.048 -1.398 1.00 0.00 H new ATOM 0 HD3 LYS A 46 3.838 1.226 -2.159 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.920 1.977 0.017 1.00 0.00 H new ATOM 0 HE3 LYS A 46 2.453 2.788 -0.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 2.147 1.673 1.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.152 0.964 0.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.573 0.178 0.934 1.00 0.00 H new ATOM 682 N ARG A 47 0.937 5.241 -3.587 1.00 0.00 N ATOM 683 CA ARG A 47 1.003 6.688 -3.752 1.00 0.00 C ATOM 684 C ARG A 47 1.803 7.328 -2.621 1.00 0.00 C ATOM 685 O ARG A 47 1.695 6.923 -1.464 1.00 0.00 O ATOM 686 CB ARG A 47 -0.406 7.282 -3.793 1.00 0.00 C ATOM 687 CG ARG A 47 -1.238 6.797 -4.970 1.00 0.00 C ATOM 688 CD ARG A 47 -2.615 7.441 -4.982 1.00 0.00 C ATOM 689 NE ARG A 47 -3.183 7.495 -6.326 1.00 0.00 N ATOM 690 CZ ARG A 47 -2.954 8.486 -7.181 1.00 0.00 C ATOM 691 NH1 ARG A 47 -2.174 9.500 -6.832 1.00 0.00 N ATOM 692 NH2 ARG A 47 -3.507 8.464 -8.387 1.00 0.00 N ATOM 0 H ARG A 47 0.896 4.928 -2.617 1.00 0.00 H new ATOM 0 HA ARG A 47 1.507 6.899 -4.695 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -0.923 7.033 -2.866 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.332 8.369 -3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.720 7.025 -5.902 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.343 5.713 -4.921 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.283 6.880 -4.329 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.546 8.451 -4.577 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.788 6.730 -6.625 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.748 9.520 -5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.000 10.259 -7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.108 7.686 -8.658 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.331 9.225 -9.043 1.00 0.00 H new ATOM 706 N PHE A 48 2.607 8.329 -2.965 1.00 0.00 N ATOM 707 CA PHE A 48 3.427 9.024 -1.980 1.00 0.00 C ATOM 708 C PHE A 48 3.231 10.534 -2.078 1.00 0.00 C ATOM 709 O PHE A 48 2.833 11.052 -3.121 1.00 0.00 O ATOM 710 CB PHE A 48 4.903 8.676 -2.177 1.00 0.00 C ATOM 711 CG PHE A 48 5.196 7.208 -2.045 1.00 0.00 C ATOM 712 CD1 PHE A 48 4.719 6.306 -2.981 1.00 0.00 C ATOM 713 CD2 PHE A 48 5.949 6.732 -0.984 1.00 0.00 C ATOM 714 CE1 PHE A 48 4.986 4.955 -2.861 1.00 0.00 C ATOM 715 CE2 PHE A 48 6.220 5.382 -0.858 1.00 0.00 C ATOM 716 CZ PHE A 48 5.738 4.493 -1.799 1.00 0.00 C ATOM 0 H PHE A 48 2.708 8.677 -3.919 1.00 0.00 H new ATOM 0 HA PHE A 48 3.114 8.698 -0.988 1.00 0.00 H new ATOM 0 HB2 PHE A 48 5.219 9.014 -3.164 1.00 0.00 H new ATOM 0 HB3 PHE A 48 5.498 9.224 -1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 48 4.132 6.662 -3.814 1.00 0.00 H new ATOM 0 HD2 PHE A 48 6.329 7.424 -0.247 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.607 4.262 -3.597 1.00 0.00 H new ATOM 0 HE2 PHE A 48 6.807 5.023 -0.026 1.00 0.00 H new ATOM 0 HZ PHE A 48 5.949 3.438 -1.704 1.00 0.00 H new ATOM 726 N GLU A 49 3.514 11.234 -0.984 1.00 0.00 N ATOM 727 CA GLU A 49 3.368 12.684 -0.946 1.00 0.00 C ATOM 728 C GLU A 49 4.441 13.361 -1.794 1.00 0.00 C ATOM 729 O GLU A 49 4.453 14.584 -1.942 1.00 0.00 O ATOM 730 CB GLU A 49 3.449 13.190 0.496 1.00 0.00 C ATOM 731 CG GLU A 49 4.553 12.536 1.310 1.00 0.00 C ATOM 732 CD GLU A 49 5.108 13.452 2.382 1.00 0.00 C ATOM 733 OE1 GLU A 49 5.872 14.377 2.034 1.00 0.00 O ATOM 734 OE2 GLU A 49 4.779 13.246 3.569 1.00 0.00 O ATOM 0 H GLU A 49 3.846 10.820 -0.113 1.00 0.00 H new ATOM 0 HA GLU A 49 2.391 12.936 -1.358 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.607 14.268 0.485 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.493 13.013 0.988 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.167 11.629 1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.360 12.233 0.643 1.00 0.00 H new ATOM 741 N LYS A 50 5.341 12.558 -2.350 1.00 0.00 N ATOM 742 CA LYS A 50 6.419 13.077 -3.185 1.00 0.00 C ATOM 743 C LYS A 50 7.110 11.949 -3.944 1.00 0.00 C ATOM 744 O LYS A 50 7.020 10.776 -3.580 1.00 0.00 O ATOM 745 CB LYS A 50 7.439 13.829 -2.327 1.00 0.00 C ATOM 746 CG LYS A 50 7.536 13.310 -0.903 1.00 0.00 C ATOM 747 CD LYS A 50 8.590 14.061 -0.107 1.00 0.00 C ATOM 748 CE LYS A 50 8.812 13.430 1.259 1.00 0.00 C ATOM 749 NZ LYS A 50 9.787 14.204 2.076 1.00 0.00 N ATOM 0 H LYS A 50 5.346 11.544 -2.238 1.00 0.00 H new ATOM 0 HA LYS A 50 5.985 13.766 -3.910 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.419 13.759 -2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.172 14.886 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.568 13.410 -0.412 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.778 12.247 -0.918 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.528 14.070 -0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.283 15.099 0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.862 13.369 1.789 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.173 12.409 1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.911 13.741 2.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.701 14.241 1.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.431 15.171 2.218 1.00 0.00 H new ATOM 763 N PRO A 51 7.818 12.309 -5.025 1.00 0.00 N ATOM 764 CA PRO A 51 8.540 11.342 -5.857 1.00 0.00 C ATOM 765 C PRO A 51 9.749 10.750 -5.140 1.00 0.00 C ATOM 766 O PRO A 51 10.014 9.552 -5.236 1.00 0.00 O ATOM 767 CB PRO A 51 8.987 12.174 -7.062 1.00 0.00 C ATOM 768 CG PRO A 51 9.054 13.572 -6.553 1.00 0.00 C ATOM 769 CD PRO A 51 7.969 13.689 -5.518 1.00 0.00 C ATOM 0 HA PRO A 51 7.918 10.486 -6.120 1.00 0.00 H new ATOM 0 HB2 PRO A 51 9.956 11.842 -7.435 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.280 12.087 -7.887 1.00 0.00 H new ATOM 0 HG2 PRO A 51 10.031 13.783 -6.119 1.00 0.00 H new ATOM 0 HG3 PRO A 51 8.902 14.289 -7.360 1.00 0.00 H new ATOM 0 HD2 PRO A 51 8.249 14.373 -4.717 1.00 0.00 H new ATOM 0 HD3 PRO A 51 7.041 14.066 -5.949 1.00 0.00 H new ATOM 777 N ASP A 52 10.479 11.597 -4.423 1.00 0.00 N ATOM 778 CA ASP A 52 11.660 11.158 -3.689 1.00 0.00 C ATOM 779 C ASP A 52 11.379 9.863 -2.932 1.00 0.00 C ATOM 780 O ASP A 52 12.250 9.003 -2.809 1.00 0.00 O ATOM 781 CB ASP A 52 12.115 12.245 -2.714 1.00 0.00 C ATOM 782 CG ASP A 52 12.153 13.618 -3.355 1.00 0.00 C ATOM 783 OD1 ASP A 52 13.168 13.940 -4.006 1.00 0.00 O ATOM 784 OD2 ASP A 52 11.168 14.371 -3.204 1.00 0.00 O ATOM 0 H ASP A 52 10.274 12.592 -4.334 1.00 0.00 H new ATOM 0 HA ASP A 52 12.456 10.971 -4.409 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.441 12.266 -1.857 1.00 0.00 H new ATOM 0 HB3 ASP A 52 13.106 11.997 -2.334 1.00 0.00 H new ATOM 789 N SER A 53 10.156 9.734 -2.426 1.00 0.00 N ATOM 790 CA SER A 53 9.761 8.547 -1.677 1.00 0.00 C ATOM 791 C SER A 53 9.329 7.428 -2.620 1.00 0.00 C ATOM 792 O SER A 53 9.479 6.246 -2.309 1.00 0.00 O ATOM 793 CB SER A 53 8.624 8.883 -0.711 1.00 0.00 C ATOM 794 OG SER A 53 9.090 9.670 0.372 1.00 0.00 O ATOM 0 H SER A 53 9.423 10.436 -2.521 1.00 0.00 H new ATOM 0 HA SER A 53 10.624 8.204 -1.106 1.00 0.00 H new ATOM 0 HB2 SER A 53 7.838 9.419 -1.242 1.00 0.00 H new ATOM 0 HB3 SER A 53 8.181 7.962 -0.331 1.00 0.00 H new ATOM 0 HG SER A 53 8.344 9.873 0.974 1.00 0.00 H new ATOM 800 N VAL A 54 8.792 7.810 -3.774 1.00 0.00 N ATOM 801 CA VAL A 54 8.338 6.840 -4.764 1.00 0.00 C ATOM 802 C VAL A 54 9.518 6.130 -5.418 1.00 0.00 C ATOM 803 O VAL A 54 9.421 4.962 -5.794 1.00 0.00 O ATOM 804 CB VAL A 54 7.487 7.512 -5.858 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.686 6.812 -7.194 1.00 0.00 C ATOM 806 CG2 VAL A 54 6.018 7.516 -5.462 1.00 0.00 C ATOM 0 H VAL A 54 8.661 8.784 -4.047 1.00 0.00 H new ATOM 0 HA VAL A 54 7.726 6.110 -4.235 1.00 0.00 H new ATOM 0 HB VAL A 54 7.814 8.546 -5.965 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.077 7.300 -7.955 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.736 6.866 -7.480 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.387 5.767 -7.106 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.431 7.994 -6.246 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.675 6.490 -5.327 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.894 8.066 -4.529 1.00 0.00 H new ATOM 816 N ALA A 55 10.632 6.842 -5.549 1.00 0.00 N ATOM 817 CA ALA A 55 11.832 6.279 -6.155 1.00 0.00 C ATOM 818 C ALA A 55 12.542 5.334 -5.192 1.00 0.00 C ATOM 819 O ALA A 55 13.082 4.306 -5.601 1.00 0.00 O ATOM 820 CB ALA A 55 12.773 7.391 -6.596 1.00 0.00 C ATOM 0 H ALA A 55 10.729 7.810 -5.243 1.00 0.00 H new ATOM 0 HA ALA A 55 11.531 5.704 -7.031 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.665 6.956 -7.047 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.270 8.025 -7.326 1.00 0.00 H new ATOM 0 HB3 ALA A 55 13.059 7.990 -5.731 1.00 0.00 H new ATOM 826 N ALA A 56 12.538 5.689 -3.911 1.00 0.00 N ATOM 827 CA ALA A 56 13.181 4.872 -2.890 1.00 0.00 C ATOM 828 C ALA A 56 12.334 3.649 -2.552 1.00 0.00 C ATOM 829 O ALA A 56 12.860 2.557 -2.338 1.00 0.00 O ATOM 830 CB ALA A 56 13.441 5.698 -1.639 1.00 0.00 C ATOM 0 H ALA A 56 12.096 6.537 -3.556 1.00 0.00 H new ATOM 0 HA ALA A 56 14.135 4.523 -3.286 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.922 5.075 -0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 56 14.092 6.537 -1.886 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.496 6.075 -1.249 1.00 0.00 H new ATOM 836 N HIS A 57 11.019 3.840 -2.506 1.00 0.00 N ATOM 837 CA HIS A 57 10.099 2.752 -2.193 1.00 0.00 C ATOM 838 C HIS A 57 10.344 1.555 -3.107 1.00 0.00 C ATOM 839 O HIS A 57 10.254 0.405 -2.676 1.00 0.00 O ATOM 840 CB HIS A 57 8.651 3.226 -2.330 1.00 0.00 C ATOM 841 CG HIS A 57 7.693 2.128 -2.675 1.00 0.00 C ATOM 842 ND1 HIS A 57 7.413 1.078 -1.826 1.00 0.00 N ATOM 843 CD2 HIS A 57 6.946 1.922 -3.785 1.00 0.00 C ATOM 844 CE1 HIS A 57 6.536 0.273 -2.399 1.00 0.00 C ATOM 845 NE2 HIS A 57 6.236 0.762 -3.589 1.00 0.00 N ATOM 0 H HIS A 57 10.567 4.737 -2.681 1.00 0.00 H new ATOM 0 HA HIS A 57 10.276 2.443 -1.163 1.00 0.00 H new ATOM 0 HB2 HIS A 57 8.339 3.689 -1.394 1.00 0.00 H new ATOM 0 HB3 HIS A 57 8.601 3.996 -3.099 1.00 0.00 H new ATOM 0 HD2 HIS A 57 6.914 2.552 -4.662 1.00 0.00 H new ATOM 0 HE1 HIS A 57 6.133 -0.631 -1.968 1.00 0.00 H new ATOM 0 HE2 HIS A 57 5.584 0.346 -4.254 1.00 0.00 H new ATOM 853 N ARG A 58 10.651 1.833 -4.369 1.00 0.00 N ATOM 854 CA ARG A 58 10.907 0.779 -5.344 1.00 0.00 C ATOM 855 C ARG A 58 12.187 0.022 -5.003 1.00 0.00 C ATOM 856 O ARG A 58 12.390 -1.106 -5.450 1.00 0.00 O ATOM 857 CB ARG A 58 11.010 1.370 -6.751 1.00 0.00 C ATOM 858 CG ARG A 58 9.767 2.130 -7.185 1.00 0.00 C ATOM 859 CD ARG A 58 10.115 3.281 -8.116 1.00 0.00 C ATOM 860 NE ARG A 58 10.857 2.830 -9.290 1.00 0.00 N ATOM 861 CZ ARG A 58 11.100 3.599 -10.346 1.00 0.00 C ATOM 862 NH1 ARG A 58 10.662 4.850 -10.374 1.00 0.00 N ATOM 863 NH2 ARG A 58 11.783 3.116 -11.376 1.00 0.00 N ATOM 0 H ARG A 58 10.729 2.779 -4.741 1.00 0.00 H new ATOM 0 HA ARG A 58 10.072 0.079 -5.312 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.868 2.040 -6.792 1.00 0.00 H new ATOM 0 HB3 ARG A 58 11.200 0.565 -7.461 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.080 1.449 -7.687 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.249 2.515 -6.306 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.199 3.779 -8.435 1.00 0.00 H new ATOM 0 HD3 ARG A 58 10.707 4.019 -7.575 1.00 0.00 H new ATOM 0 HE ARG A 58 11.208 1.872 -9.300 1.00 0.00 H new ATOM 0 HH11 ARG A 58 10.137 5.224 -9.584 1.00 0.00 H new ATOM 0 HH12 ARG A 58 10.850 5.438 -11.186 1.00 0.00 H new ATOM 0 HH21 ARG A 58 12.122 2.154 -11.357 1.00 0.00 H new ATOM 0 HH22 ARG A 58 11.969 3.707 -12.186 1.00 0.00 H new ATOM 877 N SER A 59 13.048 0.653 -4.210 1.00 0.00 N ATOM 878 CA SER A 59 14.310 0.041 -3.813 1.00 0.00 C ATOM 879 C SER A 59 14.161 -0.705 -2.490 1.00 0.00 C ATOM 880 O SER A 59 15.097 -1.350 -2.018 1.00 0.00 O ATOM 881 CB SER A 59 15.401 1.107 -3.689 1.00 0.00 C ATOM 882 OG SER A 59 16.689 0.541 -3.862 1.00 0.00 O ATOM 0 H SER A 59 12.894 1.587 -3.830 1.00 0.00 H new ATOM 0 HA SER A 59 14.596 -0.675 -4.584 1.00 0.00 H new ATOM 0 HB2 SER A 59 15.239 1.886 -4.434 1.00 0.00 H new ATOM 0 HB3 SER A 59 15.338 1.584 -2.711 1.00 0.00 H new ATOM 0 HG SER A 59 16.743 -0.305 -3.370 1.00 0.00 H new ATOM 888 N LYS A 60 12.975 -0.613 -1.898 1.00 0.00 N ATOM 889 CA LYS A 60 12.699 -1.279 -0.630 1.00 0.00 C ATOM 890 C LYS A 60 11.582 -2.306 -0.788 1.00 0.00 C ATOM 891 O LYS A 60 11.558 -3.322 -0.092 1.00 0.00 O ATOM 892 CB LYS A 60 12.315 -0.252 0.437 1.00 0.00 C ATOM 893 CG LYS A 60 13.342 0.852 0.616 1.00 0.00 C ATOM 894 CD LYS A 60 14.680 0.299 1.079 1.00 0.00 C ATOM 895 CE LYS A 60 15.444 1.316 1.914 1.00 0.00 C ATOM 896 NZ LYS A 60 14.920 1.398 3.305 1.00 0.00 N ATOM 0 H LYS A 60 12.189 -0.084 -2.276 1.00 0.00 H new ATOM 0 HA LYS A 60 13.605 -1.798 -0.316 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.357 0.194 0.171 1.00 0.00 H new ATOM 0 HB3 LYS A 60 12.175 -0.764 1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 60 13.474 1.384 -0.326 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.976 1.577 1.343 1.00 0.00 H new ATOM 0 HD2 LYS A 60 14.518 -0.606 1.664 1.00 0.00 H new ATOM 0 HD3 LYS A 60 15.277 0.016 0.212 1.00 0.00 H new ATOM 0 HE2 LYS A 60 16.500 1.046 1.939 1.00 0.00 H new ATOM 0 HE3 LYS A 60 15.377 2.296 1.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 15.467 2.102 3.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 13.919 1.681 3.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 15.007 0.469 3.764 1.00 0.00 H new ATOM 910 N SER A 61 10.661 -2.036 -1.707 1.00 0.00 N ATOM 911 CA SER A 61 9.541 -2.936 -1.954 1.00 0.00 C ATOM 912 C SER A 61 9.648 -3.571 -3.337 1.00 0.00 C ATOM 913 O SER A 61 9.177 -4.687 -3.559 1.00 0.00 O ATOM 914 CB SER A 61 8.216 -2.182 -1.828 1.00 0.00 C ATOM 915 OG SER A 61 7.745 -2.197 -0.492 1.00 0.00 O ATOM 0 H SER A 61 10.668 -1.201 -2.293 1.00 0.00 H new ATOM 0 HA SER A 61 9.573 -3.729 -1.206 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.348 -1.152 -2.159 1.00 0.00 H new ATOM 0 HB3 SER A 61 7.473 -2.635 -2.484 1.00 0.00 H new ATOM 0 HG SER A 61 6.898 -1.707 -0.438 1.00 0.00 H new ATOM 921 N HIS A 62 10.272 -2.852 -4.264 1.00 0.00 N ATOM 922 CA HIS A 62 10.443 -3.344 -5.626 1.00 0.00 C ATOM 923 C HIS A 62 11.922 -3.491 -5.970 1.00 0.00 C ATOM 924 O HIS A 62 12.335 -3.347 -7.121 1.00 0.00 O ATOM 925 CB HIS A 62 9.768 -2.400 -6.621 1.00 0.00 C ATOM 926 CG HIS A 62 8.292 -2.260 -6.408 1.00 0.00 C ATOM 927 ND1 HIS A 62 7.407 -3.307 -6.560 1.00 0.00 N ATOM 928 CD2 HIS A 62 7.546 -1.189 -6.050 1.00 0.00 C ATOM 929 CE1 HIS A 62 6.181 -2.886 -6.306 1.00 0.00 C ATOM 930 NE2 HIS A 62 6.238 -1.603 -5.994 1.00 0.00 N ATOM 0 H HIS A 62 10.668 -1.927 -4.097 1.00 0.00 H new ATOM 0 HA HIS A 62 9.974 -4.326 -5.692 1.00 0.00 H new ATOM 0 HB2 HIS A 62 10.232 -1.416 -6.548 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.948 -2.763 -7.633 1.00 0.00 H new ATOM 0 HD2 HIS A 62 7.912 -0.193 -5.846 1.00 0.00 H new ATOM 0 HE1 HIS A 62 5.285 -3.488 -6.346 1.00 0.00 H new ATOM 0 HE2 HIS A 62 5.440 -1.016 -5.751 1.00 0.00 H new ATOM 938 N PRO A 63 12.741 -3.782 -4.948 1.00 0.00 N ATOM 939 CA PRO A 63 14.187 -3.954 -5.118 1.00 0.00 C ATOM 940 C PRO A 63 14.534 -5.224 -5.887 1.00 0.00 C ATOM 941 O PRO A 63 15.681 -5.426 -6.285 1.00 0.00 O ATOM 942 CB PRO A 63 14.705 -4.042 -3.679 1.00 0.00 C ATOM 943 CG PRO A 63 13.543 -4.537 -2.889 1.00 0.00 C ATOM 944 CD PRO A 63 12.319 -3.968 -3.550 1.00 0.00 C ATOM 0 HA PRO A 63 14.629 -3.142 -5.696 1.00 0.00 H new ATOM 0 HB2 PRO A 63 15.553 -4.722 -3.604 1.00 0.00 H new ATOM 0 HB3 PRO A 63 15.043 -3.070 -3.320 1.00 0.00 H new ATOM 0 HG2 PRO A 63 13.512 -5.627 -2.882 1.00 0.00 H new ATOM 0 HG3 PRO A 63 13.611 -4.214 -1.850 1.00 0.00 H new ATOM 0 HD2 PRO A 63 11.469 -4.646 -3.474 1.00 0.00 H new ATOM 0 HD3 PRO A 63 12.017 -3.026 -3.093 1.00 0.00 H new ATOM 952 N ALA A 64 13.536 -6.077 -6.093 1.00 0.00 N ATOM 953 CA ALA A 64 13.736 -7.326 -6.817 1.00 0.00 C ATOM 954 C ALA A 64 13.378 -7.170 -8.291 1.00 0.00 C ATOM 955 O ALA A 64 13.720 -8.017 -9.117 1.00 0.00 O ATOM 956 CB ALA A 64 12.911 -8.439 -6.187 1.00 0.00 C ATOM 0 H ALA A 64 12.581 -5.926 -5.769 1.00 0.00 H new ATOM 0 HA ALA A 64 14.792 -7.589 -6.752 1.00 0.00 H new ATOM 0 HB1 ALA A 64 13.070 -9.366 -6.738 1.00 0.00 H new ATOM 0 HB2 ALA A 64 13.217 -8.576 -5.150 1.00 0.00 H new ATOM 0 HB3 ALA A 64 11.855 -8.173 -6.222 1.00 0.00 H new