USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -7:sc= -7.44! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.149 USER MOD Single : A 18 LYS NZ :NH3+ -146:sc= -0.147 (180deg=-0.746) USER MOD Single : A 20 HIS : no HE2:sc= -12.8! C(o=-13!,f=-16!) USER MOD Single : A 23 ASN : amide:sc= -0.555 K(o=-0.56,f=-5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.371 6.698 -0.233 1.00 0.00 N ATOM 27 CA ILE A 3 -5.791 5.644 -1.183 1.00 0.00 C ATOM 28 C ILE A 3 -5.600 4.274 -0.532 1.00 0.00 C ATOM 29 O ILE A 3 -4.662 4.052 0.201 1.00 0.00 O ATOM 30 CB ILE A 3 -4.930 5.722 -2.448 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.212 7.024 -3.197 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.250 4.540 -3.365 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.463 7.007 -4.533 1.00 0.00 C ATOM 0 HA ILE A 3 -6.839 5.788 -1.445 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.880 5.691 -2.158 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.283 7.135 -3.368 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.894 7.878 -2.599 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.635 4.600 -4.263 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.040 3.607 -2.843 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.303 4.570 -3.643 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.660 7.933 -5.072 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.393 6.915 -4.349 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.803 6.160 -5.130 1.00 0.00 H new ATOM 45 N THR A 4 -6.477 3.349 -0.801 1.00 0.00 N ATOM 46 CA THR A 4 -6.329 1.990 -0.209 1.00 0.00 C ATOM 47 C THR A 4 -6.511 0.957 -1.319 1.00 0.00 C ATOM 48 O THR A 4 -7.570 0.852 -1.904 1.00 0.00 O ATOM 49 CB THR A 4 -7.389 1.776 0.871 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.697 3.020 1.484 1.00 0.00 O ATOM 51 CG2 THR A 4 -6.854 0.802 1.924 1.00 0.00 C ATOM 0 H THR A 4 -7.290 3.474 -1.405 1.00 0.00 H new ATOM 0 HA THR A 4 -5.342 1.886 0.243 1.00 0.00 H new ATOM 0 HB THR A 4 -8.291 1.362 0.421 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.378 2.884 2.176 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.609 0.649 2.695 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.619 -0.152 1.451 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.952 1.215 2.377 1.00 0.00 H new ATOM 59 N TYR A 5 -5.492 0.203 -1.630 1.00 0.00 N ATOM 60 CA TYR A 5 -5.641 -0.799 -2.722 1.00 0.00 C ATOM 61 C TYR A 5 -5.424 -2.208 -2.191 1.00 0.00 C ATOM 62 O TYR A 5 -4.511 -2.473 -1.438 1.00 0.00 O ATOM 63 CB TYR A 5 -4.649 -0.481 -3.845 1.00 0.00 C ATOM 64 CG TYR A 5 -3.345 -1.241 -3.697 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.255 -2.597 -4.051 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.198 -0.561 -3.269 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.031 -3.255 -3.979 1.00 0.00 C ATOM 68 CE2 TYR A 5 -0.975 -1.230 -3.186 1.00 0.00 C ATOM 69 CZ TYR A 5 -0.894 -2.576 -3.546 1.00 0.00 C ATOM 70 OH TYR A 5 0.314 -3.233 -3.490 1.00 0.00 O ATOM 0 H TYR A 5 -4.576 0.236 -1.183 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.655 -0.747 -3.119 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.102 -0.725 -4.806 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.444 0.589 -3.852 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.136 -3.129 -4.379 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.259 0.484 -3.002 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.962 -4.296 -4.260 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.094 -0.707 -2.844 1.00 0.00 H new ATOM 0 HH TYR A 5 0.177 -4.185 -3.677 1.00 0.00 H new ATOM 80 N ARG A 6 -6.265 -3.121 -2.586 1.00 0.00 N ATOM 81 CA ARG A 6 -6.113 -4.516 -2.115 1.00 0.00 C ATOM 82 C ARG A 6 -5.129 -5.242 -3.017 1.00 0.00 C ATOM 83 O ARG A 6 -5.315 -5.354 -4.213 1.00 0.00 O ATOM 84 CB ARG A 6 -7.466 -5.229 -2.139 1.00 0.00 C ATOM 85 CG ARG A 6 -7.673 -5.973 -0.818 1.00 0.00 C ATOM 86 CD ARG A 6 -8.564 -5.138 0.104 1.00 0.00 C ATOM 87 NE ARG A 6 -9.978 -5.587 -0.037 1.00 0.00 N ATOM 88 CZ ARG A 6 -10.723 -5.740 1.022 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.632 -4.850 1.314 1.00 0.00 N ATOM 90 NH2 ARG A 6 -10.559 -6.782 1.790 1.00 0.00 N ATOM 0 H ARG A 6 -7.051 -2.957 -3.215 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.738 -4.514 -1.091 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.268 -4.506 -2.291 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.506 -5.929 -2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.132 -6.944 -1.003 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.712 -6.161 -0.340 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.238 -5.245 1.139 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.479 -4.081 -0.149 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.363 -5.775 -0.963 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.759 -4.035 0.714 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.215 -4.969 2.142 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.848 -7.477 1.562 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.142 -6.902 2.618 1.00 0.00 H new ATOM 104 N VAL A 7 -4.079 -5.723 -2.440 1.00 0.00 N ATOM 105 CA VAL A 7 -3.046 -6.440 -3.219 1.00 0.00 C ATOM 106 C VAL A 7 -3.521 -7.862 -3.483 1.00 0.00 C ATOM 107 O VAL A 7 -3.625 -8.656 -2.584 1.00 0.00 O ATOM 108 CB VAL A 7 -1.772 -6.467 -2.384 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.576 -6.832 -3.257 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.551 -5.080 -1.786 1.00 0.00 C ATOM 0 H VAL A 7 -3.887 -5.649 -1.441 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.862 -5.946 -4.173 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.873 -7.211 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.328 -6.848 -2.648 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.734 -7.816 -3.697 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.466 -6.093 -4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.642 -5.084 -1.185 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.452 -4.349 -2.589 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.401 -4.815 -1.157 1.00 0.00 H new ATOM 120 N ARG A 8 -3.811 -8.186 -4.704 1.00 0.00 N ATOM 121 CA ARG A 8 -4.286 -9.565 -5.008 1.00 0.00 C ATOM 122 C ARG A 8 -3.118 -10.399 -5.528 1.00 0.00 C ATOM 123 O ARG A 8 -2.117 -9.871 -5.960 1.00 0.00 O ATOM 124 CB ARG A 8 -5.387 -9.509 -6.067 1.00 0.00 C ATOM 125 CG ARG A 8 -6.668 -10.118 -5.493 1.00 0.00 C ATOM 126 CD ARG A 8 -7.849 -9.775 -6.397 1.00 0.00 C ATOM 127 NE ARG A 8 -9.086 -10.406 -5.855 1.00 0.00 N ATOM 128 CZ ARG A 8 -10.192 -10.372 -6.545 1.00 0.00 C ATOM 129 NH1 ARG A 8 -10.497 -11.362 -7.339 1.00 0.00 N ATOM 130 NH2 ARG A 8 -10.994 -9.348 -6.439 1.00 0.00 N ATOM 0 H ARG A 8 -3.742 -7.561 -5.507 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.684 -10.020 -4.101 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.565 -8.477 -6.370 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.079 -10.055 -6.959 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.563 -11.200 -5.410 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.845 -9.737 -4.487 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.975 -8.694 -6.456 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.661 -10.129 -7.410 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.067 -10.865 -4.944 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.870 -12.163 -7.420 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.362 -11.335 -7.879 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -10.755 -8.576 -5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.859 -9.320 -6.978 1.00 0.00 H new ATOM 144 N LYS A 9 -3.228 -11.699 -5.477 1.00 0.00 N ATOM 145 CA LYS A 9 -2.108 -12.552 -5.965 1.00 0.00 C ATOM 146 C LYS A 9 -1.768 -12.156 -7.401 1.00 0.00 C ATOM 147 O LYS A 9 -2.635 -11.880 -8.206 1.00 0.00 O ATOM 148 CB LYS A 9 -2.511 -14.027 -5.924 1.00 0.00 C ATOM 149 CG LYS A 9 -3.812 -14.234 -6.706 1.00 0.00 C ATOM 150 CD LYS A 9 -4.963 -14.482 -5.729 1.00 0.00 C ATOM 151 CE LYS A 9 -5.502 -15.900 -5.923 1.00 0.00 C ATOM 152 NZ LYS A 9 -6.777 -15.845 -6.692 1.00 0.00 N ATOM 0 H LYS A 9 -4.039 -12.204 -5.121 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.239 -12.407 -5.323 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.718 -14.642 -6.351 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.642 -14.349 -4.891 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.024 -13.357 -7.318 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.709 -15.080 -7.385 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.618 -14.350 -4.703 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.757 -13.754 -5.894 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.771 -16.509 -6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.669 -16.373 -4.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.144 -16.809 -6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.474 -15.278 -6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.604 -15.410 -7.621 1.00 0.00 H new ATOM 166 N GLY A 10 -0.507 -12.102 -7.721 1.00 0.00 N ATOM 167 CA GLY A 10 -0.105 -11.701 -9.099 1.00 0.00 C ATOM 168 C GLY A 10 -0.033 -10.168 -9.195 1.00 0.00 C ATOM 169 O GLY A 10 0.385 -9.626 -10.198 1.00 0.00 O ATOM 0 H GLY A 10 0.264 -12.318 -7.089 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.863 -12.136 -9.346 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.822 -12.087 -9.824 1.00 0.00 H new ATOM 173 N ASP A 11 -0.437 -9.463 -8.167 1.00 0.00 N ATOM 174 CA ASP A 11 -0.385 -7.975 -8.217 1.00 0.00 C ATOM 175 C ASP A 11 1.026 -7.512 -7.872 1.00 0.00 C ATOM 176 O ASP A 11 1.758 -8.187 -7.175 1.00 0.00 O ATOM 177 CB ASP A 11 -1.368 -7.381 -7.205 1.00 0.00 C ATOM 178 CG ASP A 11 -2.795 -7.481 -7.751 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.074 -8.431 -8.466 1.00 0.00 O ATOM 180 OD2 ASP A 11 -3.587 -6.608 -7.438 1.00 0.00 O ATOM 0 H ASP A 11 -0.799 -9.856 -7.298 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.655 -7.641 -9.219 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.293 -7.912 -6.256 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.116 -6.339 -7.007 1.00 0.00 H new ATOM 185 N SER A 12 1.413 -6.364 -8.348 1.00 0.00 N ATOM 186 CA SER A 12 2.775 -5.857 -8.040 1.00 0.00 C ATOM 187 C SER A 12 2.653 -4.485 -7.388 1.00 0.00 C ATOM 188 O SER A 12 1.937 -3.634 -7.858 1.00 0.00 O ATOM 189 CB SER A 12 3.587 -5.744 -9.331 1.00 0.00 C ATOM 190 OG SER A 12 4.932 -6.121 -9.073 1.00 0.00 O ATOM 0 H SER A 12 0.845 -5.755 -8.937 1.00 0.00 H new ATOM 0 HA SER A 12 3.281 -6.545 -7.362 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.159 -6.385 -10.101 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.550 -4.723 -9.710 1.00 0.00 H new ATOM 0 HG SER A 12 5.455 -6.052 -9.899 1.00 0.00 H new ATOM 196 N LEU A 13 3.349 -4.271 -6.312 1.00 0.00 N ATOM 197 CA LEU A 13 3.289 -2.954 -5.609 1.00 0.00 C ATOM 198 C LEU A 13 3.516 -1.831 -6.620 1.00 0.00 C ATOM 199 O LEU A 13 2.700 -0.938 -6.756 1.00 0.00 O ATOM 200 CB LEU A 13 4.374 -2.939 -4.528 1.00 0.00 C ATOM 201 CG LEU A 13 3.868 -3.662 -3.267 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.833 -2.801 -2.563 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.209 -4.997 -3.626 1.00 0.00 C ATOM 0 H LEU A 13 3.967 -4.958 -5.880 1.00 0.00 H new ATOM 0 HA LEU A 13 2.314 -2.805 -5.145 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.276 -3.425 -4.899 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.643 -1.911 -4.285 1.00 0.00 H new ATOM 0 HG LEU A 13 4.726 -3.843 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.477 -3.316 -1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.284 -1.850 -2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.994 -2.618 -3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.861 -5.487 -2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.363 -4.818 -4.289 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.934 -5.637 -4.128 1.00 0.00 H new ATOM 215 N SER A 14 4.598 -1.875 -7.342 1.00 0.00 N ATOM 216 CA SER A 14 4.855 -0.810 -8.348 1.00 0.00 C ATOM 217 C SER A 14 3.736 -0.807 -9.404 1.00 0.00 C ATOM 218 O SER A 14 3.233 0.234 -9.792 1.00 0.00 O ATOM 219 CB SER A 14 6.197 -1.068 -9.031 1.00 0.00 C ATOM 220 OG SER A 14 7.179 -0.203 -8.478 1.00 0.00 O ATOM 0 H SER A 14 5.313 -2.599 -7.280 1.00 0.00 H new ATOM 0 HA SER A 14 4.879 0.158 -7.847 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.494 -2.108 -8.895 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.110 -0.899 -10.104 1.00 0.00 H new ATOM 0 HG SER A 14 8.042 -0.367 -8.913 1.00 0.00 H new ATOM 226 N SER A 15 3.344 -1.968 -9.873 1.00 0.00 N ATOM 227 CA SER A 15 2.262 -2.042 -10.903 1.00 0.00 C ATOM 228 C SER A 15 1.000 -1.378 -10.370 1.00 0.00 C ATOM 229 O SER A 15 0.357 -0.602 -11.049 1.00 0.00 O ATOM 230 CB SER A 15 1.965 -3.504 -11.237 1.00 0.00 C ATOM 231 OG SER A 15 3.055 -4.050 -11.967 1.00 0.00 O ATOM 0 H SER A 15 3.728 -2.868 -9.586 1.00 0.00 H new ATOM 0 HA SER A 15 2.591 -1.525 -11.804 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.805 -4.073 -10.321 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.048 -3.576 -11.822 1.00 0.00 H new ATOM 0 HG SER A 15 2.868 -4.988 -12.181 1.00 0.00 H new ATOM 237 N ILE A 16 0.659 -1.670 -9.157 1.00 0.00 N ATOM 238 CA ILE A 16 -0.544 -1.053 -8.546 1.00 0.00 C ATOM 239 C ILE A 16 -0.356 0.459 -8.571 1.00 0.00 C ATOM 240 O ILE A 16 -1.242 1.189 -8.957 1.00 0.00 O ATOM 241 CB ILE A 16 -0.709 -1.544 -7.105 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.327 -2.950 -7.109 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.636 -0.594 -6.353 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.379 -3.937 -6.422 1.00 0.00 C ATOM 0 H ILE A 16 1.166 -2.317 -8.553 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.440 -1.330 -9.102 1.00 0.00 H new ATOM 0 HB ILE A 16 0.266 -1.574 -6.618 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.288 -2.936 -6.594 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.519 -3.270 -8.133 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.756 -0.940 -5.326 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.206 0.408 -6.350 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.609 -0.570 -6.844 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -0.823 -4.932 -6.428 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.571 -3.960 -6.956 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.209 -3.622 -5.392 1.00 0.00 H new ATOM 256 N ALA A 17 0.805 0.932 -8.192 1.00 0.00 N ATOM 257 CA ALA A 17 1.054 2.402 -8.230 1.00 0.00 C ATOM 258 C ALA A 17 0.699 2.934 -9.615 1.00 0.00 C ATOM 259 O ALA A 17 0.050 3.945 -9.751 1.00 0.00 O ATOM 260 CB ALA A 17 2.528 2.688 -8.002 1.00 0.00 C ATOM 0 H ALA A 17 1.586 0.366 -7.860 1.00 0.00 H new ATOM 0 HA ALA A 17 0.451 2.876 -7.456 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.699 3.764 -8.032 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.828 2.300 -7.029 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.117 2.206 -8.782 1.00 0.00 H new ATOM 266 N LYS A 18 1.144 2.255 -10.644 1.00 0.00 N ATOM 267 CA LYS A 18 0.853 2.714 -12.036 1.00 0.00 C ATOM 268 C LYS A 18 -0.645 2.986 -12.197 1.00 0.00 C ATOM 269 O LYS A 18 -1.040 3.930 -12.849 1.00 0.00 O ATOM 270 CB LYS A 18 1.286 1.635 -13.030 1.00 0.00 C ATOM 271 CG LYS A 18 2.285 2.229 -14.023 1.00 0.00 C ATOM 272 CD LYS A 18 3.591 2.564 -13.298 1.00 0.00 C ATOM 273 CE LYS A 18 3.820 4.077 -13.332 1.00 0.00 C ATOM 274 NZ LYS A 18 3.834 4.610 -11.939 1.00 0.00 N ATOM 0 H LYS A 18 1.697 1.401 -10.579 1.00 0.00 H new ATOM 0 HA LYS A 18 1.405 3.634 -12.230 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.739 0.797 -12.500 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.418 1.245 -13.561 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.476 1.521 -14.830 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.869 3.128 -14.479 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.546 2.215 -12.266 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.426 2.048 -13.773 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.764 4.301 -13.828 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.033 4.562 -13.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.422 5.565 -11.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.276 3.985 -11.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.814 4.652 -11.593 1.00 0.00 H new ATOM 288 N ARG A 19 -1.479 2.174 -11.603 1.00 0.00 N ATOM 289 CA ARG A 19 -2.951 2.394 -11.716 1.00 0.00 C ATOM 290 C ARG A 19 -3.300 3.804 -11.225 1.00 0.00 C ATOM 291 O ARG A 19 -4.241 4.415 -11.689 1.00 0.00 O ATOM 292 CB ARG A 19 -3.688 1.363 -10.859 1.00 0.00 C ATOM 293 CG ARG A 19 -4.504 0.435 -11.760 1.00 0.00 C ATOM 294 CD ARG A 19 -5.969 0.464 -11.324 1.00 0.00 C ATOM 295 NE ARG A 19 -6.828 0.803 -12.492 1.00 0.00 N ATOM 296 CZ ARG A 19 -7.973 1.410 -12.311 1.00 0.00 C ATOM 297 NH1 ARG A 19 -8.618 1.278 -11.182 1.00 0.00 N ATOM 298 NH2 ARG A 19 -8.476 2.145 -13.265 1.00 0.00 N ATOM 0 H ARG A 19 -1.204 1.367 -11.044 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.253 2.287 -12.758 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.973 0.783 -10.275 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.344 1.867 -10.150 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.416 0.750 -12.800 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.115 -0.582 -11.701 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.257 -0.505 -10.916 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.109 1.198 -10.531 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.523 0.562 -13.435 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.229 0.700 -10.437 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.510 1.753 -11.046 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.977 2.245 -14.149 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.368 2.619 -13.127 1.00 0.00 H new ATOM 312 N HIS A 20 -2.544 4.326 -10.296 1.00 0.00 N ATOM 313 CA HIS A 20 -2.826 5.698 -9.786 1.00 0.00 C ATOM 314 C HIS A 20 -1.651 6.630 -10.104 1.00 0.00 C ATOM 315 O HIS A 20 -1.576 7.722 -9.577 1.00 0.00 O ATOM 316 CB HIS A 20 -3.012 5.663 -8.262 1.00 0.00 C ATOM 317 CG HIS A 20 -3.122 4.243 -7.773 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.344 3.625 -7.565 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.175 3.316 -7.416 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.093 2.386 -7.103 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.792 2.150 -6.998 1.00 0.00 N ATOM 0 H HIS A 20 -1.743 3.861 -9.869 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.733 6.063 -10.268 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.170 6.156 -7.776 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.909 6.218 -7.987 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.264 4.033 -7.731 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.107 3.473 -7.455 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.860 1.669 -6.848 1.00 0.00 H new ATOM 329 N GLY A 21 -0.723 6.213 -10.936 1.00 0.00 N ATOM 330 CA GLY A 21 0.449 7.090 -11.238 1.00 0.00 C ATOM 331 C GLY A 21 1.028 7.563 -9.909 1.00 0.00 C ATOM 332 O GLY A 21 1.153 8.745 -9.653 1.00 0.00 O ATOM 0 H GLY A 21 -0.728 5.312 -11.413 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.199 6.543 -11.809 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.143 7.941 -11.847 1.00 0.00 H new ATOM 336 N VAL A 22 1.336 6.641 -9.039 1.00 0.00 N ATOM 337 CA VAL A 22 1.852 7.019 -7.695 1.00 0.00 C ATOM 338 C VAL A 22 3.257 6.455 -7.456 1.00 0.00 C ATOM 339 O VAL A 22 3.783 5.701 -8.250 1.00 0.00 O ATOM 340 CB VAL A 22 0.901 6.483 -6.633 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.126 7.555 -6.282 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.174 5.250 -7.150 1.00 0.00 C ATOM 0 H VAL A 22 1.252 5.638 -9.203 1.00 0.00 H new ATOM 0 HA VAL A 22 1.913 8.106 -7.640 1.00 0.00 H new ATOM 0 HB VAL A 22 1.478 6.215 -5.748 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.807 7.172 -5.522 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.386 8.438 -5.899 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.692 7.823 -7.174 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.502 4.877 -6.381 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.398 5.511 -8.040 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.901 4.477 -7.400 1.00 0.00 H new ATOM 352 N ASN A 23 3.869 6.834 -6.357 1.00 0.00 N ATOM 353 CA ASN A 23 5.244 6.346 -6.047 1.00 0.00 C ATOM 354 C ASN A 23 5.186 5.277 -4.950 1.00 0.00 C ATOM 355 O ASN A 23 5.188 5.567 -3.762 1.00 0.00 O ATOM 356 CB ASN A 23 6.096 7.520 -5.564 1.00 0.00 C ATOM 357 CG ASN A 23 6.482 8.397 -6.754 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.444 8.119 -7.442 1.00 0.00 O ATOM 359 ND2 ASN A 23 5.766 9.452 -7.032 1.00 0.00 N ATOM 0 H ASN A 23 3.469 7.464 -5.661 1.00 0.00 H new ATOM 0 HA ASN A 23 5.683 5.912 -6.946 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.542 8.107 -4.831 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.992 7.151 -5.065 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.014 10.042 -7.826 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.958 9.687 -6.455 1.00 0.00 H new ATOM 366 N ILE A 24 5.147 4.037 -5.332 1.00 0.00 N ATOM 367 CA ILE A 24 5.094 2.959 -4.313 1.00 0.00 C ATOM 368 C ILE A 24 6.234 3.146 -3.311 1.00 0.00 C ATOM 369 O ILE A 24 6.133 2.741 -2.173 1.00 0.00 O ATOM 370 CB ILE A 24 5.193 1.607 -5.001 1.00 0.00 C ATOM 371 CG1 ILE A 24 4.056 1.498 -5.992 1.00 0.00 C ATOM 372 CG2 ILE A 24 5.036 0.489 -3.987 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.714 1.559 -5.243 1.00 0.00 C ATOM 0 H ILE A 24 5.149 3.723 -6.302 1.00 0.00 H new ATOM 0 HA ILE A 24 4.149 3.005 -3.772 1.00 0.00 H new ATOM 0 HB ILE A 24 6.163 1.522 -5.491 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.115 2.307 -6.720 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.132 0.563 -6.548 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.109 -0.474 -4.493 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.823 0.565 -3.237 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.063 0.571 -3.502 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.895 1.480 -5.958 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.656 0.734 -4.532 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.639 2.505 -4.707 1.00 0.00 H new ATOM 385 N LYS A 25 7.301 3.794 -3.702 1.00 0.00 N ATOM 386 CA LYS A 25 8.394 4.036 -2.727 1.00 0.00 C ATOM 387 C LYS A 25 7.825 4.918 -1.617 1.00 0.00 C ATOM 388 O LYS A 25 8.088 4.709 -0.452 1.00 0.00 O ATOM 389 CB LYS A 25 9.572 4.740 -3.399 1.00 0.00 C ATOM 390 CG LYS A 25 9.097 6.020 -4.091 1.00 0.00 C ATOM 391 CD LYS A 25 9.930 6.259 -5.351 1.00 0.00 C ATOM 392 CE LYS A 25 9.301 5.512 -6.528 1.00 0.00 C ATOM 393 NZ LYS A 25 10.374 4.884 -7.348 1.00 0.00 N ATOM 0 H LYS A 25 7.458 4.160 -4.641 1.00 0.00 H new ATOM 0 HA LYS A 25 8.759 3.090 -2.327 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.333 4.980 -2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.036 4.075 -4.127 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.042 5.935 -4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.191 6.869 -3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.981 7.326 -5.569 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.953 5.916 -5.194 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.614 4.749 -6.163 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.717 6.200 -7.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.947 4.376 -8.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.013 5.622 -7.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.913 4.215 -6.761 1.00 0.00 H new ATOM 407 N ASP A 26 7.000 5.877 -1.968 1.00 0.00 N ATOM 408 CA ASP A 26 6.369 6.725 -0.923 1.00 0.00 C ATOM 409 C ASP A 26 5.527 5.798 -0.076 1.00 0.00 C ATOM 410 O ASP A 26 5.499 5.885 1.136 1.00 0.00 O ATOM 411 CB ASP A 26 5.467 7.791 -1.543 1.00 0.00 C ATOM 412 CG ASP A 26 6.278 8.708 -2.460 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.488 8.558 -2.505 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.674 9.554 -3.098 1.00 0.00 O ATOM 0 H ASP A 26 6.742 6.103 -2.928 1.00 0.00 H new ATOM 0 HA ASP A 26 7.134 7.240 -0.342 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.667 7.315 -2.110 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.994 8.379 -0.756 1.00 0.00 H new ATOM 419 N VAL A 27 4.867 4.874 -0.714 1.00 0.00 N ATOM 420 CA VAL A 27 4.055 3.891 0.060 1.00 0.00 C ATOM 421 C VAL A 27 4.981 3.190 1.054 1.00 0.00 C ATOM 422 O VAL A 27 4.661 3.037 2.218 1.00 0.00 O ATOM 423 CB VAL A 27 3.444 2.855 -0.874 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.501 1.961 -0.074 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.671 3.574 -1.974 1.00 0.00 C ATOM 0 H VAL A 27 4.853 4.755 -1.727 1.00 0.00 H new ATOM 0 HA VAL A 27 3.248 4.408 0.579 1.00 0.00 H new ATOM 0 HB VAL A 27 4.226 2.243 -1.324 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.058 1.216 -0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.059 1.459 0.717 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.711 2.569 0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.230 2.840 -2.648 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.881 4.178 -1.528 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.349 4.219 -2.533 1.00 0.00 H new ATOM 435 N MET A 28 6.147 2.794 0.609 1.00 0.00 N ATOM 436 CA MET A 28 7.108 2.139 1.533 1.00 0.00 C ATOM 437 C MET A 28 7.695 3.210 2.456 1.00 0.00 C ATOM 438 O MET A 28 8.321 2.916 3.453 1.00 0.00 O ATOM 439 CB MET A 28 8.230 1.480 0.727 1.00 0.00 C ATOM 440 CG MET A 28 7.625 0.612 -0.379 1.00 0.00 C ATOM 441 SD MET A 28 7.922 -1.135 -0.011 1.00 0.00 S ATOM 442 CE MET A 28 6.651 -1.814 -1.105 1.00 0.00 C ATOM 0 H MET A 28 6.470 2.898 -0.353 1.00 0.00 H new ATOM 0 HA MET A 28 6.602 1.374 2.121 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.876 2.243 0.292 1.00 0.00 H new ATOM 0 HB3 MET A 28 8.853 0.871 1.382 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.554 0.800 -0.458 1.00 0.00 H new ATOM 0 HG3 MET A 28 8.066 0.871 -1.341 1.00 0.00 H new ATOM 0 HE1 MET A 28 6.656 -2.902 -1.037 1.00 0.00 H new ATOM 0 HE2 MET A 28 5.673 -1.436 -0.806 1.00 0.00 H new ATOM 0 HE3 MET A 28 6.857 -1.514 -2.132 1.00 0.00 H new ATOM 452 N ARG A 29 7.491 4.459 2.126 1.00 0.00 N ATOM 453 CA ARG A 29 8.019 5.558 2.980 1.00 0.00 C ATOM 454 C ARG A 29 7.148 5.683 4.231 1.00 0.00 C ATOM 455 O ARG A 29 7.648 5.834 5.328 1.00 0.00 O ATOM 456 CB ARG A 29 7.984 6.874 2.199 1.00 0.00 C ATOM 457 CG ARG A 29 8.811 7.929 2.933 1.00 0.00 C ATOM 458 CD ARG A 29 8.747 9.248 2.161 1.00 0.00 C ATOM 459 NE ARG A 29 10.123 9.798 2.001 1.00 0.00 N ATOM 460 CZ ARG A 29 10.312 11.088 1.992 1.00 0.00 C ATOM 461 NH1 ARG A 29 9.681 11.836 1.126 1.00 0.00 N ATOM 462 NH2 ARG A 29 11.133 11.634 2.849 1.00 0.00 N ATOM 0 H ARG A 29 6.979 4.764 1.298 1.00 0.00 H new ATOM 0 HA ARG A 29 9.047 5.338 3.269 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.379 6.723 1.194 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.955 7.216 2.089 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.430 8.068 3.945 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.845 7.598 3.025 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.292 9.088 1.184 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.118 9.962 2.692 1.00 0.00 H new ATOM 0 HE ARG A 29 10.917 9.165 1.899 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.040 11.411 0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.830 12.845 1.120 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.626 11.051 3.525 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.281 12.643 2.842 1.00 0.00 H new ATOM 476 N TRP A 30 5.848 5.611 4.087 1.00 0.00 N ATOM 477 CA TRP A 30 4.975 5.718 5.294 1.00 0.00 C ATOM 478 C TRP A 30 4.901 4.356 5.981 1.00 0.00 C ATOM 479 O TRP A 30 4.923 4.259 7.191 1.00 0.00 O ATOM 480 CB TRP A 30 3.565 6.162 4.898 1.00 0.00 C ATOM 481 CG TRP A 30 3.651 7.335 3.982 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.088 8.567 4.326 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.299 7.403 2.579 1.00 0.00 C ATOM 484 NE1 TRP A 30 4.029 9.387 3.213 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.547 8.711 2.110 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.792 6.458 1.676 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.302 9.070 0.785 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.544 6.811 0.346 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.799 8.115 -0.102 1.00 0.00 C ATOM 0 H TRP A 30 5.360 5.485 3.200 1.00 0.00 H new ATOM 0 HA TRP A 30 5.399 6.458 5.973 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.039 5.343 4.408 1.00 0.00 H new ATOM 0 HB3 TRP A 30 2.991 6.423 5.787 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.427 8.863 5.308 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.307 10.368 3.208 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.592 5.451 2.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.499 10.077 0.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.154 6.075 -0.341 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.607 8.381 -1.131 1.00 0.00 H new ATOM 575 N LEU A 37 1.062 -6.704 2.678 1.00 0.00 N ATOM 576 CA LEU A 37 0.833 -6.813 1.212 1.00 0.00 C ATOM 577 C LEU A 37 0.596 -8.283 0.870 1.00 0.00 C ATOM 578 O LEU A 37 1.408 -8.930 0.238 1.00 0.00 O ATOM 579 CB LEU A 37 2.054 -6.303 0.440 1.00 0.00 C ATOM 580 CG LEU A 37 2.099 -4.771 0.459 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.775 -4.240 1.856 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.498 -4.306 0.062 1.00 0.00 C ATOM 0 HA LEU A 37 -0.031 -6.210 0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.965 -6.705 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.016 -6.659 -0.590 1.00 0.00 H new ATOM 0 HG LEU A 37 1.359 -4.390 -0.244 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.812 -3.151 1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.777 -4.567 2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.505 -4.623 2.569 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.536 -3.217 0.074 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.227 -4.702 0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.731 -4.667 -0.940 1.00 0.00 H new ATOM 594 N GLN A 38 -0.520 -8.809 1.282 1.00 0.00 N ATOM 595 CA GLN A 38 -0.848 -10.223 0.998 1.00 0.00 C ATOM 596 C GLN A 38 -1.958 -10.222 -0.034 1.00 0.00 C ATOM 597 O GLN A 38 -2.581 -9.199 -0.255 1.00 0.00 O ATOM 598 CB GLN A 38 -1.321 -10.914 2.280 1.00 0.00 C ATOM 599 CG GLN A 38 -0.739 -10.191 3.497 1.00 0.00 C ATOM 600 CD GLN A 38 -0.650 -11.164 4.671 1.00 0.00 C ATOM 601 OE1 GLN A 38 -1.605 -11.343 5.401 1.00 0.00 O ATOM 602 NE2 GLN A 38 0.466 -11.806 4.887 1.00 0.00 N ATOM 0 H GLN A 38 -1.230 -8.305 1.814 1.00 0.00 H new ATOM 0 HA GLN A 38 0.024 -10.761 0.627 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.410 -10.909 2.328 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.007 -11.958 2.280 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.250 -9.797 3.261 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.366 -9.340 3.762 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.268 -11.656 4.274 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.536 -12.458 5.668 1.00 0.00 H new ATOM 611 N PRO A 39 -2.179 -11.350 -0.644 1.00 0.00 N ATOM 612 CA PRO A 39 -3.211 -11.470 -1.671 1.00 0.00 C ATOM 613 C PRO A 39 -4.593 -11.335 -1.038 1.00 0.00 C ATOM 614 O PRO A 39 -5.232 -12.302 -0.675 1.00 0.00 O ATOM 615 CB PRO A 39 -2.966 -12.854 -2.281 1.00 0.00 C ATOM 616 CG PRO A 39 -2.166 -13.651 -1.227 1.00 0.00 C ATOM 617 CD PRO A 39 -1.454 -12.602 -0.350 1.00 0.00 C ATOM 0 HA PRO A 39 -3.169 -10.693 -2.434 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -3.908 -13.350 -2.512 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.410 -12.775 -3.215 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -2.827 -14.277 -0.627 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.445 -14.314 -1.704 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.511 -12.859 0.708 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.397 -12.521 -0.602 1.00 0.00 H new ATOM 625 N GLY A 40 -5.042 -10.118 -0.904 1.00 0.00 N ATOM 626 CA GLY A 40 -6.370 -9.858 -0.292 1.00 0.00 C ATOM 627 C GLY A 40 -6.235 -8.809 0.822 1.00 0.00 C ATOM 628 O GLY A 40 -7.141 -8.633 1.613 1.00 0.00 O ATOM 0 H GLY A 40 -4.536 -9.283 -1.198 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.068 -9.507 -1.052 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.780 -10.782 0.115 1.00 0.00 H new ATOM 632 N ASP A 41 -5.126 -8.108 0.905 1.00 0.00 N ATOM 633 CA ASP A 41 -4.989 -7.088 1.987 1.00 0.00 C ATOM 634 C ASP A 41 -4.921 -5.693 1.363 1.00 0.00 C ATOM 635 O ASP A 41 -4.449 -5.526 0.260 1.00 0.00 O ATOM 636 CB ASP A 41 -3.714 -7.359 2.781 1.00 0.00 C ATOM 637 CG ASP A 41 -3.933 -8.557 3.709 1.00 0.00 C ATOM 638 OD1 ASP A 41 -4.189 -9.636 3.202 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.841 -8.374 4.910 1.00 0.00 O ATOM 0 H ASP A 41 -4.325 -8.198 0.280 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.849 -7.144 2.655 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.886 -7.559 2.101 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.442 -6.479 3.364 1.00 0.00 H new ATOM 644 N LYS A 42 -5.395 -4.690 2.056 1.00 0.00 N ATOM 645 CA LYS A 42 -5.367 -3.315 1.483 1.00 0.00 C ATOM 646 C LYS A 42 -3.997 -2.675 1.716 1.00 0.00 C ATOM 647 O LYS A 42 -3.231 -3.100 2.558 1.00 0.00 O ATOM 648 CB LYS A 42 -6.458 -2.467 2.139 1.00 0.00 C ATOM 649 CG LYS A 42 -6.021 -2.049 3.545 1.00 0.00 C ATOM 650 CD LYS A 42 -7.096 -2.452 4.554 1.00 0.00 C ATOM 651 CE LYS A 42 -6.483 -2.525 5.953 1.00 0.00 C ATOM 652 NZ LYS A 42 -7.460 -2.005 6.952 1.00 0.00 N ATOM 0 H LYS A 42 -5.798 -4.765 2.990 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.549 -3.370 0.410 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.657 -1.583 1.533 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.388 -3.033 2.191 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.073 -2.523 3.799 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -5.858 -0.972 3.582 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.912 -1.729 4.540 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.522 -3.418 4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.216 -3.555 6.191 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.564 -1.941 5.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.043 -2.055 7.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.693 -1.017 6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.326 -2.580 6.923 1.00 0.00 H new ATOM 666 N LEU A 43 -3.677 -1.667 0.949 1.00 0.00 N ATOM 667 CA LEU A 43 -2.356 -1.002 1.082 1.00 0.00 C ATOM 668 C LEU A 43 -2.525 0.516 1.005 1.00 0.00 C ATOM 669 O LEU A 43 -3.257 1.025 0.180 1.00 0.00 O ATOM 670 CB LEU A 43 -1.468 -1.452 -0.070 1.00 0.00 C ATOM 671 CG LEU A 43 -0.213 -2.145 0.460 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.887 -2.008 -0.580 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.257 -1.498 1.768 1.00 0.00 C ATOM 0 H LEU A 43 -4.284 -1.275 0.229 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.910 -1.268 2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.020 -2.133 -0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.186 -0.592 -0.677 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.440 -3.193 0.653 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.792 -2.497 -0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.568 -2.477 -1.511 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.091 -0.952 -0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.151 -2.008 2.126 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.485 -0.447 1.593 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.531 -1.578 2.517 1.00 0.00 H new ATOM 685 N THR A 44 -1.854 1.239 1.860 1.00 0.00 N ATOM 686 CA THR A 44 -1.970 2.716 1.843 1.00 0.00 C ATOM 687 C THR A 44 -1.259 3.289 0.619 1.00 0.00 C ATOM 688 O THR A 44 -0.062 3.160 0.465 1.00 0.00 O ATOM 689 CB THR A 44 -1.315 3.300 3.101 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.297 3.451 4.116 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.696 4.671 2.778 1.00 0.00 C ATOM 0 H THR A 44 -1.228 0.863 2.572 1.00 0.00 H new ATOM 0 HA THR A 44 -3.027 2.978 1.810 1.00 0.00 H new ATOM 0 HB THR A 44 -0.532 2.625 3.446 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.880 3.822 4.922 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.232 5.081 3.675 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.058 4.555 2.000 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.475 5.349 2.430 1.00 0.00 H new ATOM 699 N LEU A 45 -1.980 3.958 -0.231 1.00 0.00 N ATOM 700 CA LEU A 45 -1.339 4.583 -1.412 1.00 0.00 C ATOM 701 C LEU A 45 -1.386 6.094 -1.210 1.00 0.00 C ATOM 702 O LEU A 45 -1.876 6.824 -2.048 1.00 0.00 O ATOM 703 CB LEU A 45 -2.085 4.226 -2.703 1.00 0.00 C ATOM 704 CG LEU A 45 -1.548 2.927 -3.297 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.612 2.348 -4.219 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.287 3.208 -4.115 1.00 0.00 C ATOM 0 H LEU A 45 -2.988 4.098 -0.157 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.315 4.221 -1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.150 4.124 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.977 5.034 -3.426 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.307 2.229 -2.496 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.248 1.418 -4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.520 2.151 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.831 3.060 -5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.089 2.275 -4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.524 3.900 -4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.474 3.649 -3.471 1.00 0.00 H new ATOM 718 N PHE A 46 -0.864 6.571 -0.100 1.00 0.00 N ATOM 719 CA PHE A 46 -0.850 8.043 0.149 1.00 0.00 C ATOM 720 C PHE A 46 -0.217 8.712 -1.065 1.00 0.00 C ATOM 721 O PHE A 46 -0.440 9.873 -1.345 1.00 0.00 O ATOM 722 CB PHE A 46 -0.008 8.352 1.390 1.00 0.00 C ATOM 723 CG PHE A 46 -0.891 8.537 2.599 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.079 9.271 2.502 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.511 7.975 3.823 1.00 0.00 C ATOM 726 CE1 PHE A 46 -2.888 9.441 3.631 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.319 8.144 4.951 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.508 8.877 4.857 1.00 0.00 C ATOM 0 H PHE A 46 -0.450 6.003 0.639 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.864 8.409 0.311 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.697 7.540 1.569 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.580 9.254 1.221 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.371 9.705 1.557 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.407 7.411 3.896 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.805 10.007 3.558 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.026 7.709 5.895 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.132 9.008 5.729 1.00 0.00 H new ATOM 738 N VAL A 47 0.573 7.952 -1.773 1.00 0.00 N ATOM 739 CA VAL A 47 1.261 8.433 -2.990 1.00 0.00 C ATOM 740 C VAL A 47 0.335 9.333 -3.810 1.00 0.00 C ATOM 741 O VAL A 47 -0.858 9.115 -3.886 1.00 0.00 O ATOM 742 CB VAL A 47 1.648 7.203 -3.815 1.00 0.00 C ATOM 743 CG1 VAL A 47 2.904 6.562 -3.247 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.530 6.156 -3.770 1.00 0.00 C ATOM 0 H VAL A 47 0.773 6.979 -1.542 1.00 0.00 H new ATOM 0 HA VAL A 47 2.142 9.015 -2.719 1.00 0.00 H new ATOM 0 HB VAL A 47 1.818 7.531 -4.840 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.168 5.688 -3.843 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.723 7.281 -3.274 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.723 6.257 -2.216 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.821 5.288 -4.361 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.358 5.851 -2.738 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.386 6.584 -4.179 1.00 0.00 H new