USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 451 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 CYS SG : rot -11:sc= -0.618 USER MOD Single : A 11 LYS NZ :NH3+ -161:sc= -0.0262 (180deg=-0.591) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0959 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -2.83 K(o=-2.8,f=-6.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -2.6! K(o=-2.6!,f=-1.3) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.026) USER MOD Single : A 46 SER OG : rot 180:sc= -0.529 USER MOD Single : A 48 ASN : amide:sc= -0.084 X(o=-0.084,f=-0.01) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.0289 X(o=-0.029,f=-0.0027) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.852 -8.349 5.015 1.00 0.00 N ATOM 60 CA GLY A 7 -8.144 -7.132 5.368 1.00 0.00 C ATOM 61 C GLY A 7 -8.490 -5.974 4.453 1.00 0.00 C ATOM 62 O GLY A 7 -8.775 -6.172 3.271 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.382 -6.862 6.397 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.070 -7.315 5.327 1.00 0.00 H new ATOM 66 N ARG A 8 -8.466 -4.763 4.999 1.00 0.00 N ATOM 67 CA ARG A 8 -8.783 -3.569 4.224 1.00 0.00 C ATOM 68 C ARG A 8 -7.759 -3.355 3.113 1.00 0.00 C ATOM 69 O ARG A 8 -6.615 -3.803 3.213 1.00 0.00 O ATOM 70 CB ARG A 8 -8.827 -2.341 5.135 1.00 0.00 C ATOM 71 CG ARG A 8 -9.819 -2.468 6.280 1.00 0.00 C ATOM 72 CD ARG A 8 -11.195 -1.957 5.883 1.00 0.00 C ATOM 73 NE ARG A 8 -12.233 -2.403 6.809 1.00 0.00 N ATOM 74 CZ ARG A 8 -12.597 -3.673 6.948 1.00 0.00 C ATOM 75 NH1 ARG A 8 -12.010 -4.617 6.225 1.00 0.00 N ATOM 76 NH2 ARG A 8 -13.549 -4.001 7.812 1.00 0.00 N ATOM 0 H ARG A 8 -8.230 -4.582 5.975 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.763 -3.711 3.769 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.832 -2.167 5.545 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.083 -1.465 4.539 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.891 -3.512 6.586 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.456 -1.908 7.141 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.182 -0.868 5.851 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.434 -2.303 4.877 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.704 -1.701 7.380 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.277 -4.369 5.560 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.291 -5.591 6.334 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.002 -3.278 8.370 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -13.828 -4.976 7.918 1.00 0.00 H new ATOM 90 N LEU A 9 -8.176 -2.669 2.055 1.00 0.00 N ATOM 91 CA LEU A 9 -7.296 -2.395 0.925 1.00 0.00 C ATOM 92 C LEU A 9 -6.999 -0.903 0.814 1.00 0.00 C ATOM 93 O LEU A 9 -7.671 -0.079 1.436 1.00 0.00 O ATOM 94 CB LEU A 9 -7.929 -2.898 -0.374 1.00 0.00 C ATOM 95 CG LEU A 9 -7.920 -4.413 -0.582 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.519 -4.896 -0.925 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.443 -5.125 0.657 1.00 0.00 C ATOM 0 H LEU A 9 -9.119 -2.292 1.956 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.357 -2.922 1.093 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.962 -2.553 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.409 -2.433 -1.212 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.579 -4.650 -1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.532 -5.976 -1.069 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.181 -4.411 -1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.839 -4.647 -0.111 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.429 -6.202 0.491 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.811 -4.882 1.511 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.464 -4.802 0.858 1.00 0.00 H new ATOM 109 N CYS A 10 -5.992 -0.563 0.018 1.00 0.00 N ATOM 110 CA CYS A 10 -5.607 0.831 -0.176 1.00 0.00 C ATOM 111 C CYS A 10 -4.697 0.980 -1.390 1.00 0.00 C ATOM 112 O CYS A 10 -3.942 0.069 -1.729 1.00 0.00 O ATOM 113 CB CYS A 10 -4.904 1.366 1.073 1.00 0.00 C ATOM 114 SG CYS A 10 -3.650 0.251 1.748 1.00 0.00 S ATOM 0 H CYS A 10 -5.427 -1.233 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.513 1.411 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.435 2.320 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.651 1.563 1.842 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.739 -0.907 1.164 1.00 0.00 H new ATOM 120 N LYS A 11 -4.775 2.134 -2.043 1.00 0.00 N ATOM 121 CA LYS A 11 -3.959 2.404 -3.221 1.00 0.00 C ATOM 122 C LYS A 11 -2.865 3.420 -2.904 1.00 0.00 C ATOM 123 O LYS A 11 -3.100 4.397 -2.194 1.00 0.00 O ATOM 124 CB LYS A 11 -4.833 2.921 -4.366 1.00 0.00 C ATOM 125 CG LYS A 11 -4.046 3.592 -5.478 1.00 0.00 C ATOM 126 CD LYS A 11 -4.934 3.930 -6.664 1.00 0.00 C ATOM 127 CE LYS A 11 -5.735 5.199 -6.416 1.00 0.00 C ATOM 128 NZ LYS A 11 -4.980 6.419 -6.817 1.00 0.00 N ATOM 0 H LYS A 11 -5.396 2.898 -1.776 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.487 1.470 -3.526 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.399 2.088 -4.784 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.558 3.630 -3.967 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.582 4.502 -5.098 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.239 2.934 -5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.320 4.054 -7.556 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.614 3.101 -6.859 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.671 5.152 -6.972 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.995 5.264 -5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.395 7.252 -6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.985 6.322 -6.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.031 6.535 -7.849 1.00 0.00 H new ATOM 142 N ALA A 12 -1.671 3.182 -3.437 1.00 0.00 N ATOM 143 CA ALA A 12 -0.543 4.078 -3.214 1.00 0.00 C ATOM 144 C ALA A 12 -0.623 5.299 -4.124 1.00 0.00 C ATOM 145 O ALA A 12 -0.382 5.205 -5.328 1.00 0.00 O ATOM 146 CB ALA A 12 0.769 3.339 -3.433 1.00 0.00 C ATOM 0 H ALA A 12 -1.460 2.376 -4.026 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.585 4.424 -2.181 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.603 4.020 -3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.836 2.503 -2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.809 2.964 -4.456 1.00 0.00 H new ATOM 152 N LEU A 13 -0.963 6.443 -3.542 1.00 0.00 N ATOM 153 CA LEU A 13 -1.075 7.684 -4.301 1.00 0.00 C ATOM 154 C LEU A 13 0.294 8.156 -4.779 1.00 0.00 C ATOM 155 O LEU A 13 0.401 8.886 -5.764 1.00 0.00 O ATOM 156 CB LEU A 13 -1.732 8.770 -3.446 1.00 0.00 C ATOM 157 CG LEU A 13 -3.118 8.440 -2.891 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.604 9.552 -1.974 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.106 8.213 -4.026 1.00 0.00 C ATOM 0 H LEU A 13 -1.166 6.538 -2.547 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.697 7.492 -5.175 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.071 8.994 -2.609 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.809 9.678 -4.044 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.046 7.522 -2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.592 9.300 -1.588 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.909 9.668 -1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.660 10.486 -2.533 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.087 7.979 -3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.174 9.114 -4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.765 7.382 -4.644 1.00 0.00 H new ATOM 171 N TYR A 14 1.339 7.731 -4.076 1.00 0.00 N ATOM 172 CA TYR A 14 2.702 8.111 -4.429 1.00 0.00 C ATOM 173 C TYR A 14 3.674 6.968 -4.151 1.00 0.00 C ATOM 174 O TYR A 14 3.418 6.113 -3.304 1.00 0.00 O ATOM 175 CB TYR A 14 3.125 9.356 -3.649 1.00 0.00 C ATOM 176 CG TYR A 14 2.019 10.376 -3.490 1.00 0.00 C ATOM 177 CD1 TYR A 14 1.078 10.257 -2.475 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.917 11.459 -4.354 1.00 0.00 C ATOM 179 CE1 TYR A 14 0.066 11.185 -2.327 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.909 12.393 -4.213 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.014 12.252 -3.198 1.00 0.00 C ATOM 182 OH TYR A 14 -1.020 13.180 -3.053 1.00 0.00 O ATOM 0 H TYR A 14 1.268 7.124 -3.259 1.00 0.00 H new ATOM 0 HA TYR A 14 2.726 8.334 -5.496 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.474 9.055 -2.662 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.969 9.823 -4.157 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.139 9.424 -1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.638 11.573 -5.150 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.659 11.076 -1.534 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.844 13.229 -4.894 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.933 13.868 -3.746 1.00 0.00 H new ATOM 192 N SER A 15 4.791 6.963 -4.871 1.00 0.00 N ATOM 193 CA SER A 15 5.802 5.925 -4.705 1.00 0.00 C ATOM 194 C SER A 15 6.673 6.204 -3.485 1.00 0.00 C ATOM 195 O SER A 15 7.201 7.305 -3.323 1.00 0.00 O ATOM 196 CB SER A 15 6.675 5.829 -5.958 1.00 0.00 C ATOM 197 OG SER A 15 5.881 5.699 -7.124 1.00 0.00 O ATOM 0 H SER A 15 5.019 7.665 -5.575 1.00 0.00 H new ATOM 0 HA SER A 15 5.290 4.975 -4.554 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.301 6.718 -6.038 1.00 0.00 H new ATOM 0 HB3 SER A 15 7.345 4.974 -5.873 1.00 0.00 H new ATOM 0 HG SER A 15 6.462 5.641 -7.911 1.00 0.00 H new ATOM 203 N PHE A 16 6.820 5.200 -2.627 1.00 0.00 N ATOM 204 CA PHE A 16 7.626 5.336 -1.420 1.00 0.00 C ATOM 205 C PHE A 16 8.836 4.408 -1.466 1.00 0.00 C ATOM 206 O PHE A 16 8.775 3.320 -2.038 1.00 0.00 O ATOM 207 CB PHE A 16 6.782 5.031 -0.181 1.00 0.00 C ATOM 208 CG PHE A 16 7.545 5.150 1.108 1.00 0.00 C ATOM 209 CD1 PHE A 16 8.346 6.253 1.355 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.460 4.159 2.073 1.00 0.00 C ATOM 211 CE1 PHE A 16 9.049 6.366 2.539 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.160 4.267 3.260 1.00 0.00 C ATOM 213 CZ PHE A 16 8.956 5.371 3.493 1.00 0.00 C ATOM 0 H PHE A 16 6.391 4.282 -2.746 1.00 0.00 H new ATOM 0 HA PHE A 16 7.982 6.365 -1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.931 5.711 -0.154 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.380 4.021 -0.264 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.422 7.034 0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.840 3.293 1.896 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.670 7.231 2.719 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.084 3.488 4.005 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.505 5.457 4.419 1.00 0.00 H new ATOM 223 N GLN A 17 9.935 4.848 -0.860 1.00 0.00 N ATOM 224 CA GLN A 17 11.160 4.057 -0.834 1.00 0.00 C ATOM 225 C GLN A 17 11.515 3.652 0.593 1.00 0.00 C ATOM 226 O GLN A 17 12.052 4.451 1.360 1.00 0.00 O ATOM 227 CB GLN A 17 12.314 4.846 -1.455 1.00 0.00 C ATOM 228 CG GLN A 17 13.445 3.968 -1.966 1.00 0.00 C ATOM 229 CD GLN A 17 14.702 4.756 -2.275 1.00 0.00 C ATOM 230 OE1 GLN A 17 14.740 5.976 -2.110 1.00 0.00 O ATOM 231 NE2 GLN A 17 15.741 4.062 -2.726 1.00 0.00 N ATOM 0 H GLN A 17 10.002 5.746 -0.381 1.00 0.00 H new ATOM 0 HA GLN A 17 10.992 3.152 -1.418 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.930 5.447 -2.280 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.710 5.539 -0.713 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.673 3.206 -1.221 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.117 3.447 -2.866 1.00 0.00 H new ATOM 0 HE21 GLN A 17 15.666 3.052 -2.848 1.00 0.00 H new ATOM 0 HE22 GLN A 17 16.614 4.539 -2.950 1.00 0.00 H new ATOM 240 N ALA A 18 11.212 2.406 0.942 1.00 0.00 N ATOM 241 CA ALA A 18 11.501 1.895 2.276 1.00 0.00 C ATOM 242 C ALA A 18 13.004 1.789 2.510 1.00 0.00 C ATOM 243 O ALA A 18 13.706 1.081 1.787 1.00 0.00 O ATOM 244 CB ALA A 18 10.837 0.541 2.478 1.00 0.00 C ATOM 0 H ALA A 18 10.767 1.732 0.319 1.00 0.00 H new ATOM 0 HA ALA A 18 11.095 2.599 3.003 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.061 0.171 3.479 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.758 0.644 2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.215 -0.164 1.738 1.00 0.00 H new ATOM 250 N ARG A 19 13.493 2.497 3.523 1.00 0.00 N ATOM 251 CA ARG A 19 14.914 2.483 3.849 1.00 0.00 C ATOM 252 C ARG A 19 15.359 1.088 4.280 1.00 0.00 C ATOM 253 O ARG A 19 16.410 0.605 3.861 1.00 0.00 O ATOM 254 CB ARG A 19 15.213 3.491 4.960 1.00 0.00 C ATOM 255 CG ARG A 19 16.613 4.078 4.889 1.00 0.00 C ATOM 256 CD ARG A 19 16.657 5.308 3.995 1.00 0.00 C ATOM 257 NE ARG A 19 16.914 4.961 2.599 1.00 0.00 N ATOM 258 CZ ARG A 19 17.224 5.854 1.666 1.00 0.00 C ATOM 259 NH1 ARG A 19 17.316 7.139 1.977 1.00 0.00 N ATOM 260 NH2 ARG A 19 17.443 5.461 0.417 1.00 0.00 N ATOM 0 H ARG A 19 12.926 3.087 4.132 1.00 0.00 H new ATOM 0 HA ARG A 19 15.470 2.763 2.954 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.486 4.301 4.909 1.00 0.00 H new ATOM 0 HB3 ARG A 19 15.081 3.004 5.926 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.949 4.343 5.891 1.00 0.00 H new ATOM 0 HG3 ARG A 19 17.305 3.326 4.510 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.710 5.843 4.067 1.00 0.00 H new ATOM 0 HD3 ARG A 19 17.434 5.986 4.349 1.00 0.00 H new ATOM 0 HE ARG A 19 16.852 3.980 2.326 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.149 7.445 2.936 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.554 7.822 1.258 1.00 0.00 H new ATOM 0 HH21 ARG A 19 17.373 4.473 0.174 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.681 6.147 -0.299 1.00 0.00 H new ATOM 274 N GLN A 20 14.552 0.448 5.120 1.00 0.00 N ATOM 275 CA GLN A 20 14.864 -0.890 5.608 1.00 0.00 C ATOM 276 C GLN A 20 13.602 -1.742 5.706 1.00 0.00 C ATOM 277 O GLN A 20 12.493 -1.251 5.497 1.00 0.00 O ATOM 278 CB GLN A 20 15.547 -0.811 6.975 1.00 0.00 C ATOM 279 CG GLN A 20 16.852 -0.031 6.958 1.00 0.00 C ATOM 280 CD GLN A 20 17.611 -0.136 8.266 1.00 0.00 C ATOM 281 OE1 GLN A 20 17.052 0.081 9.341 1.00 0.00 O ATOM 282 NE2 GLN A 20 18.894 -0.471 8.181 1.00 0.00 N ATOM 0 H GLN A 20 13.678 0.834 5.477 1.00 0.00 H new ATOM 0 HA GLN A 20 15.543 -1.359 4.896 1.00 0.00 H new ATOM 0 HB2 GLN A 20 14.865 -0.346 7.687 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.742 -1.822 7.334 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.480 -0.399 6.147 1.00 0.00 H new ATOM 0 HG3 GLN A 20 16.642 1.018 6.747 1.00 0.00 H new ATOM 0 HE21 GLN A 20 19.317 -0.642 7.269 1.00 0.00 H new ATOM 0 HE22 GLN A 20 19.456 -0.557 9.028 1.00 0.00 H new ATOM 291 N ASP A 21 13.780 -3.019 6.024 1.00 0.00 N ATOM 292 CA ASP A 21 12.656 -3.939 6.150 1.00 0.00 C ATOM 293 C ASP A 21 11.513 -3.297 6.929 1.00 0.00 C ATOM 294 O ASP A 21 10.352 -3.374 6.524 1.00 0.00 O ATOM 295 CB ASP A 21 13.100 -5.229 6.843 1.00 0.00 C ATOM 296 CG ASP A 21 13.764 -6.200 5.887 1.00 0.00 C ATOM 297 OD1 ASP A 21 14.853 -5.874 5.370 1.00 0.00 O ATOM 298 OD2 ASP A 21 13.195 -7.288 5.658 1.00 0.00 O ATOM 0 H ASP A 21 14.692 -3.441 6.199 1.00 0.00 H new ATOM 0 HA ASP A 21 12.300 -4.178 5.148 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.793 -4.985 7.648 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.235 -5.709 7.301 1.00 0.00 H new ATOM 303 N ASP A 22 11.848 -2.664 8.048 1.00 0.00 N ATOM 304 CA ASP A 22 10.849 -2.008 8.884 1.00 0.00 C ATOM 305 C ASP A 22 9.832 -1.258 8.029 1.00 0.00 C ATOM 306 O ASP A 22 8.646 -1.218 8.351 1.00 0.00 O ATOM 307 CB ASP A 22 11.524 -1.043 9.860 1.00 0.00 C ATOM 308 CG ASP A 22 10.657 -0.737 11.065 1.00 0.00 C ATOM 309 OD1 ASP A 22 10.433 -1.655 11.882 1.00 0.00 O ATOM 310 OD2 ASP A 22 10.204 0.419 11.192 1.00 0.00 O ATOM 0 H ASP A 22 12.804 -2.591 8.397 1.00 0.00 H new ATOM 0 HA ASP A 22 10.324 -2.777 9.450 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.468 -1.472 10.195 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.762 -0.114 9.342 1.00 0.00 H new ATOM 315 N GLU A 23 10.307 -0.664 6.938 1.00 0.00 N ATOM 316 CA GLU A 23 9.439 0.086 6.038 1.00 0.00 C ATOM 317 C GLU A 23 9.136 -0.719 4.777 1.00 0.00 C ATOM 318 O GLU A 23 9.833 -1.685 4.461 1.00 0.00 O ATOM 319 CB GLU A 23 10.089 1.419 5.661 1.00 0.00 C ATOM 320 CG GLU A 23 10.126 2.422 6.802 1.00 0.00 C ATOM 321 CD GLU A 23 11.028 3.605 6.509 1.00 0.00 C ATOM 322 OE1 GLU A 23 11.228 3.919 5.317 1.00 0.00 O ATOM 323 OE2 GLU A 23 11.534 4.218 7.473 1.00 0.00 O ATOM 0 H GLU A 23 11.287 -0.688 6.657 1.00 0.00 H new ATOM 0 HA GLU A 23 8.501 0.281 6.558 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.107 1.233 5.318 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.545 1.855 4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.116 2.780 6.999 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.470 1.923 7.708 1.00 0.00 H new ATOM 330 N LEU A 24 8.092 -0.316 4.062 1.00 0.00 N ATOM 331 CA LEU A 24 7.695 -0.999 2.836 1.00 0.00 C ATOM 332 C LEU A 24 7.695 -0.037 1.652 1.00 0.00 C ATOM 333 O LEU A 24 7.111 1.044 1.718 1.00 0.00 O ATOM 334 CB LEU A 24 6.308 -1.621 3.002 1.00 0.00 C ATOM 335 CG LEU A 24 6.024 -2.863 2.155 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.837 -3.631 2.715 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.773 -2.473 0.705 1.00 0.00 C ATOM 0 H LEU A 24 7.505 0.480 4.310 1.00 0.00 H new ATOM 0 HA LEU A 24 8.420 -1.789 2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.172 -1.882 4.051 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.561 -0.864 2.763 1.00 0.00 H new ATOM 0 HG LEU A 24 6.899 -3.512 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.650 -4.511 2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.054 -3.942 3.737 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.955 -2.991 2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.573 -3.369 0.117 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.914 -1.804 0.652 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.652 -1.967 0.307 1.00 0.00 H new ATOM 349 N ASN A 25 8.353 -0.439 0.569 1.00 0.00 N ATOM 350 CA ASN A 25 8.427 0.387 -0.631 1.00 0.00 C ATOM 351 C ASN A 25 7.101 0.371 -1.385 1.00 0.00 C ATOM 352 O ASN A 25 6.449 -0.668 -1.495 1.00 0.00 O ATOM 353 CB ASN A 25 9.552 -0.104 -1.544 1.00 0.00 C ATOM 354 CG ASN A 25 9.700 0.749 -2.789 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.738 0.963 -3.526 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.910 1.240 -3.029 1.00 0.00 N ATOM 0 H ASN A 25 8.842 -1.331 0.498 1.00 0.00 H new ATOM 0 HA ASN A 25 8.638 1.412 -0.325 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.492 -0.102 -0.992 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.356 -1.136 -1.835 1.00 0.00 H new ATOM 0 HD21 ASN A 25 11.071 1.821 -3.852 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.679 1.037 -2.390 1.00 0.00 H new ATOM 363 N LEU A 26 6.708 1.529 -1.903 1.00 0.00 N ATOM 364 CA LEU A 26 5.460 1.650 -2.648 1.00 0.00 C ATOM 365 C LEU A 26 5.692 2.332 -3.992 1.00 0.00 C ATOM 366 O LEU A 26 6.673 3.053 -4.172 1.00 0.00 O ATOM 367 CB LEU A 26 4.431 2.437 -1.834 1.00 0.00 C ATOM 368 CG LEU A 26 4.316 2.063 -0.356 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.710 3.209 0.439 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.485 0.798 -0.190 1.00 0.00 C ATOM 0 H LEU A 26 7.236 2.398 -1.821 1.00 0.00 H new ATOM 0 HA LEU A 26 5.077 0.646 -2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.677 3.497 -1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.453 2.307 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 26 5.317 1.870 0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.636 2.925 1.489 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.343 4.091 0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.716 3.434 0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.413 0.546 0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.486 0.964 -0.592 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.961 -0.023 -0.727 1.00 0.00 H new ATOM 382 N GLU A 27 4.781 2.101 -4.933 1.00 0.00 N ATOM 383 CA GLU A 27 4.886 2.695 -6.260 1.00 0.00 C ATOM 384 C GLU A 27 3.549 3.283 -6.701 1.00 0.00 C ATOM 385 O GLU A 27 2.488 2.851 -6.249 1.00 0.00 O ATOM 386 CB GLU A 27 5.356 1.651 -7.275 1.00 0.00 C ATOM 387 CG GLU A 27 6.868 1.536 -7.374 1.00 0.00 C ATOM 388 CD GLU A 27 7.323 0.140 -7.755 1.00 0.00 C ATOM 389 OE1 GLU A 27 6.718 -0.836 -7.264 1.00 0.00 O ATOM 390 OE2 GLU A 27 8.284 0.024 -8.544 1.00 0.00 O ATOM 0 H GLU A 27 3.963 1.507 -4.800 1.00 0.00 H new ATOM 0 HA GLU A 27 5.619 3.500 -6.212 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.943 0.680 -7.002 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.954 1.904 -8.256 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.235 2.248 -8.113 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.313 1.811 -6.418 1.00 0.00 H new ATOM 397 N LYS A 28 3.608 4.273 -7.586 1.00 0.00 N ATOM 398 CA LYS A 28 2.403 4.921 -8.090 1.00 0.00 C ATOM 399 C LYS A 28 1.365 3.887 -8.515 1.00 0.00 C ATOM 400 O LYS A 28 1.648 3.007 -9.326 1.00 0.00 O ATOM 401 CB LYS A 28 2.745 5.831 -9.272 1.00 0.00 C ATOM 402 CG LYS A 28 1.819 7.028 -9.407 1.00 0.00 C ATOM 403 CD LYS A 28 2.337 8.223 -8.624 1.00 0.00 C ATOM 404 CE LYS A 28 1.350 9.380 -8.658 1.00 0.00 C ATOM 405 NZ LYS A 28 1.911 10.606 -8.024 1.00 0.00 N ATOM 0 H LYS A 28 4.478 4.644 -7.969 1.00 0.00 H new ATOM 0 HA LYS A 28 1.981 5.523 -7.285 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.770 6.186 -9.162 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.707 5.247 -10.192 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.720 7.296 -10.459 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.824 6.762 -9.051 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.521 7.930 -7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.292 8.545 -9.039 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.080 9.597 -9.691 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.434 9.091 -8.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.208 11.372 -8.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.146 10.407 -7.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.771 10.897 -8.531 1.00 0.00 H new ATOM 419 N GLY A 29 0.162 4.001 -7.961 1.00 0.00 N ATOM 420 CA GLY A 29 -0.900 3.070 -8.296 1.00 0.00 C ATOM 421 C GLY A 29 -0.600 1.658 -7.834 1.00 0.00 C ATOM 422 O GLY A 29 -0.578 0.726 -8.638 1.00 0.00 O ATOM 0 H GLY A 29 -0.096 4.721 -7.286 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.832 3.407 -7.842 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.053 3.071 -9.375 1.00 0.00 H new ATOM 426 N ASP A 30 -0.366 1.499 -6.536 1.00 0.00 N ATOM 427 CA ASP A 30 -0.065 0.190 -5.968 1.00 0.00 C ATOM 428 C ASP A 30 -1.065 -0.170 -4.873 1.00 0.00 C ATOM 429 O ASP A 30 -1.276 0.599 -3.935 1.00 0.00 O ATOM 430 CB ASP A 30 1.357 0.170 -5.405 1.00 0.00 C ATOM 431 CG ASP A 30 2.392 -0.167 -6.459 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.560 0.634 -7.402 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.035 -1.232 -6.342 1.00 0.00 O ATOM 0 H ASP A 30 -0.379 2.260 -5.857 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.143 -0.551 -6.763 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.587 1.144 -4.972 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.415 -0.559 -4.597 1.00 0.00 H new ATOM 438 N ILE A 31 -1.677 -1.343 -5.000 1.00 0.00 N ATOM 439 CA ILE A 31 -2.653 -1.804 -4.022 1.00 0.00 C ATOM 440 C ILE A 31 -1.988 -2.638 -2.932 1.00 0.00 C ATOM 441 O ILE A 31 -1.480 -3.728 -3.192 1.00 0.00 O ATOM 442 CB ILE A 31 -3.764 -2.640 -4.685 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.534 -1.792 -5.699 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.706 -3.201 -3.631 1.00 0.00 C ATOM 445 CD1 ILE A 31 -4.758 -0.366 -5.247 1.00 0.00 C ATOM 0 H ILE A 31 -1.514 -1.991 -5.771 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.096 -0.914 -3.576 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.304 -3.475 -5.213 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.989 -1.784 -6.643 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.500 -2.259 -5.893 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.485 -3.789 -4.116 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.147 -3.836 -2.944 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.162 -2.381 -3.077 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.310 0.177 -6.015 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.330 -0.364 -4.319 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.796 0.118 -5.081 1.00 0.00 H new ATOM 457 N VAL A 32 -1.997 -2.117 -1.708 1.00 0.00 N ATOM 458 CA VAL A 32 -1.397 -2.814 -0.577 1.00 0.00 C ATOM 459 C VAL A 32 -2.466 -3.362 0.361 1.00 0.00 C ATOM 460 O VAL A 32 -3.468 -2.699 0.632 1.00 0.00 O ATOM 461 CB VAL A 32 -0.457 -1.889 0.219 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.252 -2.664 1.318 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.548 -1.224 -0.710 1.00 0.00 C ATOM 0 H VAL A 32 -2.413 -1.215 -1.475 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.818 -3.642 -0.987 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.056 -1.108 0.688 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.911 -1.993 1.869 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.486 -3.087 1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.840 -3.468 0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.204 -0.574 -0.131 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.143 -1.989 -1.209 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.018 -0.632 -1.456 1.00 0.00 H new ATOM 473 N ILE A 33 -2.248 -4.576 0.854 1.00 0.00 N ATOM 474 CA ILE A 33 -3.192 -5.213 1.764 1.00 0.00 C ATOM 475 C ILE A 33 -3.003 -4.712 3.191 1.00 0.00 C ATOM 476 O ILE A 33 -1.966 -4.949 3.811 1.00 0.00 O ATOM 477 CB ILE A 33 -3.046 -6.746 1.745 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.233 -7.281 0.324 1.00 0.00 C ATOM 479 CG2 ILE A 33 -4.049 -7.385 2.694 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.777 -8.713 0.153 1.00 0.00 C ATOM 0 H ILE A 33 -1.425 -5.139 0.638 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.191 -4.948 1.418 1.00 0.00 H new ATOM 0 HB ILE A 33 -2.042 -7.005 2.081 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.286 -7.209 0.053 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.681 -6.647 -0.370 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.934 -8.469 2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.872 -7.024 3.707 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.061 -7.121 2.386 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.939 -9.026 -0.878 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.716 -8.788 0.392 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.346 -9.359 0.822 1.00 0.00 H new ATOM 492 N ILE A 34 -4.013 -4.021 3.709 1.00 0.00 N ATOM 493 CA ILE A 34 -3.959 -3.490 5.065 1.00 0.00 C ATOM 494 C ILE A 34 -4.095 -4.603 6.097 1.00 0.00 C ATOM 495 O ILE A 34 -5.080 -5.342 6.103 1.00 0.00 O ATOM 496 CB ILE A 34 -5.065 -2.445 5.305 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.916 -1.278 4.326 1.00 0.00 C ATOM 498 CG2 ILE A 34 -5.020 -1.946 6.741 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.196 -0.501 4.112 1.00 0.00 C ATOM 0 H ILE A 34 -4.879 -3.816 3.210 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.987 -3.010 5.177 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.033 -2.917 5.135 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.147 -0.600 4.696 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.569 -1.661 3.367 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.808 -1.208 6.895 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.170 -2.784 7.422 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.051 -1.488 6.937 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.016 0.310 3.407 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.962 -1.165 3.712 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.534 -0.087 5.062 1.00 0.00 H new ATOM 511 N HIS A 35 -3.100 -4.717 6.972 1.00 0.00 N ATOM 512 CA HIS A 35 -3.110 -5.740 8.012 1.00 0.00 C ATOM 513 C HIS A 35 -3.274 -5.110 9.392 1.00 0.00 C ATOM 514 O HIS A 35 -4.141 -5.511 10.167 1.00 0.00 O ATOM 515 CB HIS A 35 -1.820 -6.559 7.962 1.00 0.00 C ATOM 516 CG HIS A 35 -1.866 -7.690 6.981 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.605 -8.999 7.329 1.00 0.00 N ATOM 518 CD2 HIS A 35 -2.146 -7.702 5.657 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.722 -9.767 6.260 1.00 0.00 C ATOM 520 NE2 HIS A 35 -2.049 -9.005 5.233 1.00 0.00 N ATOM 0 H HIS A 35 -2.277 -4.114 6.981 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.958 -6.400 7.831 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.991 -5.900 7.705 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.614 -6.958 8.955 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.399 -6.847 5.048 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.575 -10.837 6.231 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.204 -9.331 4.279 1.00 0.00 H new ATOM 529 N GLU A 36 -2.435 -4.123 9.690 1.00 0.00 N ATOM 530 CA GLU A 36 -2.487 -3.439 10.977 1.00 0.00 C ATOM 531 C GLU A 36 -2.134 -1.963 10.824 1.00 0.00 C ATOM 532 O GLU A 36 -1.224 -1.604 10.076 1.00 0.00 O ATOM 533 CB GLU A 36 -1.531 -4.103 11.971 1.00 0.00 C ATOM 534 CG GLU A 36 -1.851 -5.564 12.239 1.00 0.00 C ATOM 535 CD GLU A 36 -0.633 -6.357 12.675 1.00 0.00 C ATOM 536 OE1 GLU A 36 0.328 -5.739 13.178 1.00 0.00 O ATOM 537 OE2 GLU A 36 -0.643 -7.595 12.513 1.00 0.00 O ATOM 0 H GLU A 36 -1.712 -3.779 9.058 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.506 -3.513 11.358 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.513 -4.027 11.589 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.560 -3.555 12.913 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.618 -5.629 13.011 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.268 -6.012 11.337 1.00 0.00 H new ATOM 544 N LYS A 37 -2.861 -1.110 11.537 1.00 0.00 N ATOM 545 CA LYS A 37 -2.627 0.328 11.483 1.00 0.00 C ATOM 546 C LYS A 37 -2.562 0.922 12.886 1.00 0.00 C ATOM 547 O LYS A 37 -3.129 1.983 13.149 1.00 0.00 O ATOM 548 CB LYS A 37 -3.731 1.016 10.677 1.00 0.00 C ATOM 549 CG LYS A 37 -4.037 0.330 9.357 1.00 0.00 C ATOM 550 CD LYS A 37 -5.225 0.971 8.658 1.00 0.00 C ATOM 551 CE LYS A 37 -6.542 0.411 9.172 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.709 1.187 8.668 1.00 0.00 N ATOM 0 H LYS A 37 -3.618 -1.390 12.160 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.669 0.496 10.992 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.640 1.051 11.278 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.438 2.047 10.482 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.162 0.379 8.709 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.244 -0.726 9.534 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.202 2.050 8.814 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.151 0.802 7.584 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.638 -0.630 8.865 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.541 0.423 10.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.588 0.774 9.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.631 2.175 8.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.725 1.154 7.629 1.00 0.00 H new ATOM 566 N LYS A 38 -1.867 0.233 13.784 1.00 0.00 N ATOM 567 CA LYS A 38 -1.725 0.693 15.161 1.00 0.00 C ATOM 568 C LYS A 38 -1.068 2.069 15.209 1.00 0.00 C ATOM 569 O LYS A 38 -1.704 3.057 15.574 1.00 0.00 O ATOM 570 CB LYS A 38 -0.898 -0.307 15.972 1.00 0.00 C ATOM 571 CG LYS A 38 -1.626 -1.611 16.253 1.00 0.00 C ATOM 572 CD LYS A 38 -1.476 -2.592 15.103 1.00 0.00 C ATOM 573 CE LYS A 38 -1.525 -4.033 15.589 1.00 0.00 C ATOM 574 NZ LYS A 38 -2.917 -4.559 15.625 1.00 0.00 N ATOM 0 H LYS A 38 -1.392 -0.647 13.583 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.721 0.769 15.597 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.025 -0.524 15.434 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.614 0.152 16.919 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.234 -2.058 17.167 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.683 -1.409 16.425 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.270 -2.425 14.375 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.531 -2.412 14.591 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.917 -4.658 14.934 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.087 -4.095 16.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -2.902 -5.563 15.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -3.473 -4.021 16.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.350 -4.461 14.684 1.00 0.00 H new ATOM 588 N GLU A 39 0.207 2.124 14.838 1.00 0.00 N ATOM 589 CA GLU A 39 0.949 3.380 14.839 1.00 0.00 C ATOM 590 C GLU A 39 0.114 4.505 14.233 1.00 0.00 C ATOM 591 O GLU A 39 -0.939 4.262 13.645 1.00 0.00 O ATOM 592 CB GLU A 39 2.258 3.226 14.062 1.00 0.00 C ATOM 593 CG GLU A 39 3.217 4.390 14.249 1.00 0.00 C ATOM 594 CD GLU A 39 4.644 4.034 13.882 1.00 0.00 C ATOM 595 OE1 GLU A 39 4.833 3.242 12.935 1.00 0.00 O ATOM 596 OE2 GLU A 39 5.572 4.547 14.542 1.00 0.00 O ATOM 0 H GLU A 39 0.748 1.315 14.533 1.00 0.00 H new ATOM 0 HA GLU A 39 1.178 3.637 15.873 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.751 2.306 14.376 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.031 3.120 13.001 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.887 5.230 13.637 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.184 4.720 15.287 1.00 0.00 H new ATOM 603 N GLU A 40 0.594 5.736 14.383 1.00 0.00 N ATOM 604 CA GLU A 40 -0.109 6.898 13.852 1.00 0.00 C ATOM 605 C GLU A 40 0.404 7.255 12.460 1.00 0.00 C ATOM 606 O GLU A 40 1.543 7.692 12.299 1.00 0.00 O ATOM 607 CB GLU A 40 0.057 8.095 14.791 1.00 0.00 C ATOM 608 CG GLU A 40 0.009 7.725 16.263 1.00 0.00 C ATOM 609 CD GLU A 40 0.132 8.932 17.173 1.00 0.00 C ATOM 610 OE1 GLU A 40 1.144 9.656 17.063 1.00 0.00 O ATOM 611 OE2 GLU A 40 -0.783 9.153 17.993 1.00 0.00 O ATOM 0 H GLU A 40 1.465 5.954 14.867 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.167 6.648 13.777 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.008 8.583 14.579 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.728 8.822 14.582 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.928 7.210 16.474 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.814 7.025 16.484 1.00 0.00 H new ATOM 618 N GLY A 41 -0.446 7.064 11.455 1.00 0.00 N ATOM 619 CA GLY A 41 -0.061 7.369 10.090 1.00 0.00 C ATOM 620 C GLY A 41 0.691 6.230 9.431 1.00 0.00 C ATOM 621 O GLY A 41 0.565 6.009 8.226 1.00 0.00 O ATOM 0 H GLY A 41 -1.394 6.704 11.562 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.953 7.597 9.507 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.562 8.264 10.083 1.00 0.00 H new ATOM 625 N TRP A 42 1.477 5.508 10.221 1.00 0.00 N ATOM 626 CA TRP A 42 2.254 4.386 9.706 1.00 0.00 C ATOM 627 C TRP A 42 1.412 3.115 9.660 1.00 0.00 C ATOM 628 O TRP A 42 1.104 2.527 10.697 1.00 0.00 O ATOM 629 CB TRP A 42 3.495 4.159 10.570 1.00 0.00 C ATOM 630 CG TRP A 42 4.400 5.352 10.635 1.00 0.00 C ATOM 631 CD1 TRP A 42 4.276 6.431 11.464 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.565 5.589 9.838 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.295 7.323 11.230 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.099 6.829 10.238 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.211 4.872 8.827 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.247 7.367 9.660 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.349 5.407 8.254 1.00 0.00 C ATOM 638 CH2 TRP A 42 7.858 6.644 8.672 1.00 0.00 C ATOM 0 H TRP A 42 1.593 5.679 11.220 1.00 0.00 H new ATOM 0 HA TRP A 42 2.566 4.629 8.690 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.182 3.894 11.580 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.053 3.310 10.176 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.493 6.563 12.195 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.430 8.209 11.716 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.828 3.917 8.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.640 8.320 9.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.855 4.862 7.470 1.00 0.00 H new ATOM 0 HH2 TRP A 42 8.750 7.034 8.205 1.00 0.00 H new ATOM 649 N TRP A 43 1.045 2.698 8.455 1.00 0.00 N ATOM 650 CA TRP A 43 0.238 1.496 8.275 1.00 0.00 C ATOM 651 C TRP A 43 1.122 0.280 8.020 1.00 0.00 C ATOM 652 O TRP A 43 2.272 0.414 7.601 1.00 0.00 O ATOM 653 CB TRP A 43 -0.742 1.682 7.116 1.00 0.00 C ATOM 654 CG TRP A 43 -1.864 2.624 7.432 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.976 3.426 8.531 1.00 0.00 C ATOM 656 CD2 TRP A 43 -3.034 2.859 6.641 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.145 4.146 8.471 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.812 3.817 7.321 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.500 2.355 5.423 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -5.028 4.278 6.823 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.707 2.813 4.931 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.459 3.767 5.629 1.00 0.00 C ATOM 0 H TRP A 43 1.293 3.174 7.587 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.325 1.327 9.193 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.199 2.053 6.247 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.158 0.712 6.842 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.252 3.486 9.330 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.464 4.817 9.170 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.927 1.621 4.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.610 5.012 7.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -5.077 2.429 3.992 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.398 4.106 5.216 1.00 0.00 H new ATOM 673 N PHE A 44 0.578 -0.905 8.274 1.00 0.00 N ATOM 674 CA PHE A 44 1.318 -2.145 8.072 1.00 0.00 C ATOM 675 C PHE A 44 0.571 -3.076 7.122 1.00 0.00 C ATOM 676 O PHE A 44 -0.642 -3.248 7.230 1.00 0.00 O ATOM 677 CB PHE A 44 1.554 -2.847 9.411 1.00 0.00 C ATOM 678 CG PHE A 44 2.374 -4.101 9.295 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.747 -4.033 9.123 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.771 -5.347 9.357 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.504 -5.184 9.015 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.523 -6.501 9.251 1.00 0.00 C ATOM 683 CZ PHE A 44 3.891 -6.420 9.079 1.00 0.00 C ATOM 0 H PHE A 44 -0.373 -1.033 8.620 1.00 0.00 H new ATOM 0 HA PHE A 44 2.281 -1.895 7.626 1.00 0.00 H new ATOM 0 HB2 PHE A 44 2.054 -2.157 10.091 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.591 -3.092 9.858 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.231 -3.069 9.073 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.701 -5.417 9.490 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.574 -5.117 8.881 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.041 -7.466 9.303 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.480 -7.321 8.995 1.00 0.00 H new ATOM 693 N GLY A 45 1.306 -3.674 6.189 1.00 0.00 N ATOM 694 CA GLY A 45 0.697 -4.579 5.232 1.00 0.00 C ATOM 695 C GLY A 45 1.657 -4.993 4.134 1.00 0.00 C ATOM 696 O GLY A 45 2.775 -4.484 4.052 1.00 0.00 O ATOM 0 H GLY A 45 2.312 -3.548 6.079 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.340 -5.468 5.753 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.175 -4.099 4.787 1.00 0.00 H new ATOM 700 N SER A 46 1.221 -5.921 3.288 1.00 0.00 N ATOM 701 CA SER A 46 2.051 -6.408 2.192 1.00 0.00 C ATOM 702 C SER A 46 1.571 -5.849 0.857 1.00 0.00 C ATOM 703 O SER A 46 0.369 -5.781 0.595 1.00 0.00 O ATOM 704 CB SER A 46 2.036 -7.937 2.153 1.00 0.00 C ATOM 705 OG SER A 46 3.251 -8.446 1.630 1.00 0.00 O ATOM 0 H SER A 46 0.297 -6.351 3.341 1.00 0.00 H new ATOM 0 HA SER A 46 3.072 -6.066 2.363 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.877 -8.328 3.158 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.201 -8.280 1.542 1.00 0.00 H new ATOM 0 HG SER A 46 3.217 -9.425 1.617 1.00 0.00 H new ATOM 711 N LEU A 47 2.518 -5.449 0.015 1.00 0.00 N ATOM 712 CA LEU A 47 2.193 -4.895 -1.295 1.00 0.00 C ATOM 713 C LEU A 47 2.179 -5.988 -2.360 1.00 0.00 C ATOM 714 O LEU A 47 1.117 -6.418 -2.807 1.00 0.00 O ATOM 715 CB LEU A 47 3.201 -3.810 -1.676 1.00 0.00 C ATOM 716 CG LEU A 47 3.290 -3.467 -3.163 1.00 0.00 C ATOM 717 CD1 LEU A 47 1.899 -3.320 -3.761 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.099 -2.196 -3.371 1.00 0.00 C ATOM 0 H LEU A 47 3.517 -5.498 0.216 1.00 0.00 H new ATOM 0 HA LEU A 47 1.198 -4.454 -1.239 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.950 -2.901 -1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.188 -4.124 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 47 3.799 -4.284 -3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.982 -3.076 -4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.353 -4.256 -3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.364 -2.522 -3.246 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.151 -1.968 -4.436 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.620 -1.370 -2.846 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.107 -2.338 -2.981 1.00 0.00 H new ATOM 730 N ASN A 48 3.366 -6.433 -2.759 1.00 0.00 N ATOM 731 CA ASN A 48 3.489 -7.477 -3.770 1.00 0.00 C ATOM 732 C ASN A 48 4.160 -8.719 -3.191 1.00 0.00 C ATOM 733 O ASN A 48 4.869 -9.439 -3.892 1.00 0.00 O ATOM 734 CB ASN A 48 4.290 -6.963 -4.968 1.00 0.00 C ATOM 735 CG ASN A 48 3.408 -6.324 -6.022 1.00 0.00 C ATOM 736 OD1 ASN A 48 2.581 -6.991 -6.644 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.580 -5.023 -6.228 1.00 0.00 N ATOM 0 H ASN A 48 4.255 -6.088 -2.398 1.00 0.00 H new ATOM 0 HA ASN A 48 2.486 -7.748 -4.100 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.026 -6.236 -4.625 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.843 -7.790 -5.414 1.00 0.00 H new ATOM 0 HD21 ASN A 48 3.015 -4.538 -6.925 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.277 -4.509 -5.689 1.00 0.00 H new ATOM 744 N GLY A 49 3.930 -8.963 -1.904 1.00 0.00 N ATOM 745 CA GLY A 49 4.518 -10.119 -1.252 1.00 0.00 C ATOM 746 C GLY A 49 5.500 -9.732 -0.164 1.00 0.00 C ATOM 747 O GLY A 49 6.136 -10.594 0.444 1.00 0.00 O ATOM 0 H GLY A 49 3.347 -8.381 -1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.726 -10.732 -0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.027 -10.732 -1.996 1.00 0.00 H new ATOM 751 N LYS A 50 5.628 -8.433 0.082 1.00 0.00 N ATOM 752 CA LYS A 50 6.540 -7.933 1.104 1.00 0.00 C ATOM 753 C LYS A 50 5.791 -7.110 2.147 1.00 0.00 C ATOM 754 O LYS A 50 5.194 -6.081 1.829 1.00 0.00 O ATOM 755 CB LYS A 50 7.640 -7.083 0.462 1.00 0.00 C ATOM 756 CG LYS A 50 8.721 -7.903 -0.220 1.00 0.00 C ATOM 757 CD LYS A 50 9.750 -8.410 0.778 1.00 0.00 C ATOM 758 CE LYS A 50 10.821 -7.366 1.053 1.00 0.00 C ATOM 759 NZ LYS A 50 11.861 -7.871 1.991 1.00 0.00 N ATOM 0 H LYS A 50 5.111 -7.706 -0.413 1.00 0.00 H new ATOM 0 HA LYS A 50 6.994 -8.790 1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.189 -6.412 -0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.099 -6.458 1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.266 -8.748 -0.736 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.216 -7.296 -0.978 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.253 -8.677 1.711 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.215 -9.318 0.393 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.291 -7.072 0.114 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.358 -6.472 1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.572 -7.130 2.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.417 -8.128 2.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 12.321 -8.709 1.581 1.00 0.00 H new ATOM 773 N LYS A 51 5.827 -7.568 3.393 1.00 0.00 N ATOM 774 CA LYS A 51 5.154 -6.874 4.484 1.00 0.00 C ATOM 775 C LYS A 51 6.081 -5.851 5.132 1.00 0.00 C ATOM 776 O LYS A 51 7.290 -6.064 5.224 1.00 0.00 O ATOM 777 CB LYS A 51 4.671 -7.878 5.534 1.00 0.00 C ATOM 778 CG LYS A 51 3.250 -8.361 5.305 1.00 0.00 C ATOM 779 CD LYS A 51 2.660 -8.975 6.563 1.00 0.00 C ATOM 780 CE LYS A 51 1.639 -10.053 6.232 1.00 0.00 C ATOM 781 NZ LYS A 51 1.571 -11.097 7.292 1.00 0.00 N ATOM 0 H LYS A 51 6.316 -8.418 3.673 1.00 0.00 H new ATOM 0 HA LYS A 51 4.294 -6.348 4.071 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.342 -8.737 5.538 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.735 -7.419 6.520 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.629 -7.526 4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.240 -9.097 4.501 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.459 -9.403 7.169 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.187 -8.196 7.162 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.657 -9.597 6.108 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.897 -10.518 5.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.864 -11.813 7.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.502 -11.550 7.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.300 -10.658 8.195 1.00 0.00 H new ATOM 795 N GLY A 52 5.507 -4.739 5.582 1.00 0.00 N ATOM 796 CA GLY A 52 6.297 -3.701 6.218 1.00 0.00 C ATOM 797 C GLY A 52 5.458 -2.514 6.647 1.00 0.00 C ATOM 798 O GLY A 52 4.287 -2.408 6.280 1.00 0.00 O ATOM 0 H GLY A 52 4.509 -4.539 5.517 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.804 -4.117 7.089 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.071 -3.364 5.529 1.00 0.00 H new ATOM 802 N HIS A 53 6.056 -1.620 7.427 1.00 0.00 N ATOM 803 CA HIS A 53 5.354 -0.435 7.908 1.00 0.00 C ATOM 804 C HIS A 53 5.463 0.707 6.902 1.00 0.00 C ATOM 805 O HIS A 53 6.486 1.388 6.828 1.00 0.00 O ATOM 806 CB HIS A 53 5.920 0.006 9.259 1.00 0.00 C ATOM 807 CG HIS A 53 5.689 -0.987 10.357 1.00 0.00 C ATOM 808 ND1 HIS A 53 6.684 -1.798 10.859 1.00 0.00 N ATOM 809 CD2 HIS A 53 4.568 -1.295 11.050 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.185 -2.564 11.813 1.00 0.00 C ATOM 811 NE2 HIS A 53 4.903 -2.278 11.949 1.00 0.00 N ATOM 0 H HIS A 53 7.024 -1.693 7.740 1.00 0.00 H new ATOM 0 HA HIS A 53 4.301 -0.691 8.029 1.00 0.00 H new ATOM 0 HB2 HIS A 53 6.991 0.179 9.156 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.469 0.958 9.540 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.592 -0.851 10.920 1.00 0.00 H new ATOM 0 HE1 HIS A 53 6.732 -3.299 12.384 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.265 -2.716 12.614 1.00 0.00 H new ATOM 820 N PHE A 54 4.402 0.909 6.127 1.00 0.00 N ATOM 821 CA PHE A 54 4.379 1.967 5.123 1.00 0.00 C ATOM 822 C PHE A 54 3.545 3.152 5.601 1.00 0.00 C ATOM 823 O PHE A 54 2.650 3.018 6.435 1.00 0.00 O ATOM 824 CB PHE A 54 3.819 1.434 3.803 1.00 0.00 C ATOM 825 CG PHE A 54 2.522 0.693 3.958 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.319 1.378 4.015 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.506 -0.690 4.047 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.124 0.698 4.157 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.314 -1.375 4.189 1.00 0.00 C ATOM 830 CZ PHE A 54 0.122 -0.680 4.246 1.00 0.00 C ATOM 0 H PHE A 54 3.547 0.354 6.175 1.00 0.00 H new ATOM 0 HA PHE A 54 5.403 2.306 4.965 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.672 2.268 3.117 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.554 0.772 3.347 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.315 2.456 3.948 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.435 -1.239 4.005 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.807 1.244 4.198 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.315 -2.453 4.255 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.810 -1.213 4.360 1.00 0.00 H new ATOM 840 N PRO A 55 3.847 4.343 5.062 1.00 0.00 N ATOM 841 CA PRO A 55 3.137 5.575 5.418 1.00 0.00 C ATOM 842 C PRO A 55 1.705 5.591 4.896 1.00 0.00 C ATOM 843 O PRO A 55 1.432 5.123 3.791 1.00 0.00 O ATOM 844 CB PRO A 55 3.966 6.670 4.739 1.00 0.00 C ATOM 845 CG PRO A 55 4.640 5.984 3.601 1.00 0.00 C ATOM 846 CD PRO A 55 4.902 4.577 4.062 1.00 0.00 C ATOM 0 HA PRO A 55 3.047 5.696 6.497 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.334 7.487 4.391 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.693 7.101 5.428 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.010 5.992 2.712 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.570 6.488 3.337 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.839 3.866 3.238 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.897 4.475 4.496 1.00 0.00 H new ATOM 854 N ALA A 56 0.794 6.133 5.697 1.00 0.00 N ATOM 855 CA ALA A 56 -0.610 6.212 5.314 1.00 0.00 C ATOM 856 C ALA A 56 -0.858 7.385 4.372 1.00 0.00 C ATOM 857 O ALA A 56 -1.669 7.294 3.452 1.00 0.00 O ATOM 858 CB ALA A 56 -1.489 6.332 6.551 1.00 0.00 C ATOM 0 H ALA A 56 1.003 6.524 6.616 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.868 5.294 4.785 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.535 6.390 6.250 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.343 5.459 7.187 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.220 7.233 7.103 1.00 0.00 H new ATOM 864 N ALA A 57 -0.153 8.487 4.609 1.00 0.00 N ATOM 865 CA ALA A 57 -0.295 9.678 3.780 1.00 0.00 C ATOM 866 C ALA A 57 0.064 9.382 2.328 1.00 0.00 C ATOM 867 O ALA A 57 -0.160 10.208 1.443 1.00 0.00 O ATOM 868 CB ALA A 57 0.572 10.805 4.322 1.00 0.00 C ATOM 0 H ALA A 57 0.522 8.579 5.368 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.339 9.991 3.812 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.456 11.688 3.693 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.265 11.042 5.341 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.616 10.493 4.321 1.00 0.00 H new ATOM 874 N TYR A 58 0.623 8.201 2.091 1.00 0.00 N ATOM 875 CA TYR A 58 1.016 7.798 0.746 1.00 0.00 C ATOM 876 C TYR A 58 -0.035 6.886 0.121 1.00 0.00 C ATOM 877 O TYR A 58 -0.192 6.844 -1.100 1.00 0.00 O ATOM 878 CB TYR A 58 2.369 7.086 0.779 1.00 0.00 C ATOM 879 CG TYR A 58 3.545 8.027 0.920 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.687 8.829 2.045 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.513 8.114 -0.073 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.759 9.691 2.177 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.589 8.971 0.051 1.00 0.00 C ATOM 884 CZ TYR A 58 5.707 9.758 1.178 1.00 0.00 C ATOM 885 OH TYR A 58 6.777 10.614 1.305 1.00 0.00 O ATOM 0 H TYR A 58 0.814 7.506 2.813 1.00 0.00 H new ATOM 0 HA TYR A 58 1.100 8.697 0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.378 6.379 1.609 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.487 6.505 -0.136 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.947 8.778 2.830 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.422 7.501 -0.957 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.854 10.309 3.058 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.333 9.025 -0.730 1.00 0.00 H new ATOM 0 HH TYR A 58 7.352 10.538 0.515 1.00 0.00 H new ATOM 895 N VAL A 59 -0.755 6.156 0.967 1.00 0.00 N ATOM 896 CA VAL A 59 -1.794 5.246 0.500 1.00 0.00 C ATOM 897 C VAL A 59 -3.167 5.674 1.004 1.00 0.00 C ATOM 898 O VAL A 59 -3.308 6.134 2.136 1.00 0.00 O ATOM 899 CB VAL A 59 -1.519 3.800 0.957 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.100 3.387 0.598 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.764 3.659 2.451 1.00 0.00 C ATOM 0 H VAL A 59 -0.638 6.177 1.980 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.783 5.284 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.207 3.135 0.435 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.076 2.363 0.929 1.00 0.00 H new ATOM 0 HG12 VAL A 59 0.034 3.448 -0.482 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.608 4.054 1.090 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.565 2.632 2.757 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.102 4.334 2.994 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.801 3.910 2.675 1.00 0.00 H new ATOM 911 N GLU A 60 -4.178 5.519 0.154 1.00 0.00 N ATOM 912 CA GLU A 60 -5.541 5.891 0.514 1.00 0.00 C ATOM 913 C GLU A 60 -6.446 4.662 0.559 1.00 0.00 C ATOM 914 O GLU A 60 -6.505 3.888 -0.395 1.00 0.00 O ATOM 915 CB GLU A 60 -6.096 6.910 -0.484 1.00 0.00 C ATOM 916 CG GLU A 60 -7.584 7.172 -0.322 1.00 0.00 C ATOM 917 CD GLU A 60 -7.882 8.195 0.757 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.510 9.373 0.578 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.488 7.815 1.782 1.00 0.00 O ATOM 0 H GLU A 60 -4.079 5.139 -0.787 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.518 6.341 1.507 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.556 7.850 -0.369 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.906 6.555 -1.497 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.993 7.520 -1.270 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.090 6.237 -0.081 1.00 0.00 H new ATOM 926 N GLU A 61 -7.147 4.492 1.675 1.00 0.00 N ATOM 927 CA GLU A 61 -8.048 3.358 1.846 1.00 0.00 C ATOM 928 C GLU A 61 -9.076 3.306 0.720 1.00 0.00 C ATOM 929 O GLU A 61 -9.557 4.340 0.254 1.00 0.00 O ATOM 930 CB GLU A 61 -8.759 3.441 3.198 1.00 0.00 C ATOM 931 CG GLU A 61 -9.139 2.086 3.770 1.00 0.00 C ATOM 932 CD GLU A 61 -10.248 2.177 4.800 1.00 0.00 C ATOM 933 OE1 GLU A 61 -10.160 3.049 5.690 1.00 0.00 O ATOM 934 OE2 GLU A 61 -11.204 1.378 4.715 1.00 0.00 O ATOM 0 H GLU A 61 -7.109 5.125 2.474 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.452 2.446 1.813 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.113 3.957 3.908 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.660 4.045 3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.454 1.429 2.959 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.261 1.630 4.227 1.00 0.00 H new ATOM 941 N LEU A 62 -9.410 2.095 0.287 1.00 0.00 N ATOM 942 CA LEU A 62 -10.382 1.907 -0.785 1.00 0.00 C ATOM 943 C LEU A 62 -11.412 0.848 -0.406 1.00 0.00 C ATOM 944 O LEU A 62 -11.142 -0.065 0.374 1.00 0.00 O ATOM 945 CB LEU A 62 -9.672 1.504 -2.079 1.00 0.00 C ATOM 946 CG LEU A 62 -8.630 2.490 -2.607 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.776 1.838 -3.684 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.305 3.743 -3.146 1.00 0.00 C ATOM 0 H LEU A 62 -9.022 1.229 0.661 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.901 2.853 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.185 0.542 -1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.426 1.354 -2.852 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.980 2.778 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.040 2.555 -4.048 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.263 0.971 -3.267 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.412 1.520 -4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.548 4.433 -3.517 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -9.979 3.472 -3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.873 4.222 -2.348 1.00 0.00 H new ATOM 960 N PRO A 63 -12.622 0.970 -0.972 1.00 0.00 N ATOM 961 CA PRO A 63 -13.717 0.031 -0.710 1.00 0.00 C ATOM 962 C PRO A 63 -13.461 -1.342 -1.322 1.00 0.00 C ATOM 963 O PRO A 63 -12.726 -1.469 -2.301 1.00 0.00 O ATOM 964 CB PRO A 63 -14.923 0.698 -1.377 1.00 0.00 C ATOM 965 CG PRO A 63 -14.339 1.559 -2.442 1.00 0.00 C ATOM 966 CD PRO A 63 -13.015 2.035 -1.911 1.00 0.00 C ATOM 0 HA PRO A 63 -13.850 -0.153 0.356 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.604 -0.043 -1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.495 1.288 -0.661 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.209 1.000 -3.369 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.995 2.400 -2.667 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.283 2.158 -2.709 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.106 2.999 -1.410 1.00 0.00 H new