USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 586 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 55 THR OG1 : rot 113:sc= 0.583 USER MOD Set 1.2: A 57 SER OG : rot -87:sc= 0.598 USER MOD Single : A 1 MET CE :methyl -139:sc= -0.634 (180deg=-2.01) USER MOD Single : A 1 MET N :NH3+ 165:sc= 1.22 (180deg=1.02) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 170:sc= -0.0898 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0739 USER MOD Single : A 11 LYS NZ :NH3+ -144:sc= 1.31 (180deg=1.18) USER MOD Single : A 12 THR OG1 : rot 170:sc= -0.547 USER MOD Single : A 14 THR OG1 : rot -73:sc= 0.329 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.18 K(o=-0.18,f=-0.75) USER MOD Single : A 27 LYS NZ :NH3+ -111:sc= 0.7 (180deg=-0.961!) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc=-0.00936 (180deg=-0.183) USER MOD Single : A 31 GLN : amide:sc= -0.0243 X(o=-0.024,f=-0.38) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.728 K(o=-0.73,f=-4.3!) USER MOD Single : A 41 GLN : amide:sc=0.000662 X(o=0.00066,f=-0.15) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.569 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.634 K(o=-0.63,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.478 4.788 -3.966 1.00 9.67 N ATOM 2 CA MET A 1 -12.149 4.853 -2.524 1.00 10.38 C ATOM 3 C MET A 1 -10.827 5.529 -2.396 1.00 9.62 C ATOM 4 O MET A 1 -9.861 5.281 -3.116 1.00 9.62 O ATOM 5 CB MET A 1 -12.083 3.449 -1.901 1.00 13.77 C ATOM 6 CG MET A 1 -12.038 3.440 -0.371 1.00 16.29 C ATOM 7 SD MET A 1 -12.141 1.728 0.233 1.00 17.17 S ATOM 8 CE MET A 1 -10.429 1.200 -0.063 1.00 16.11 C ATOM 0 H1 MET A 1 -13.253 4.111 -4.115 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.772 5.729 -4.298 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.641 4.479 -4.500 1.00 9.67 H new ATOM 0 HA MET A 1 -12.925 5.405 -1.994 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.950 2.877 -2.231 1.00 13.77 H new ATOM 0 HB3 MET A 1 -11.200 2.936 -2.282 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.116 3.905 -0.022 1.00 16.29 H new ATOM 0 HG3 MET A 1 -12.863 4.028 0.031 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.425 0.184 -0.458 1.00 16.11 H new ATOM 0 HE2 MET A 1 -9.961 1.871 -0.783 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.873 1.227 0.874 1.00 16.11 H new ATOM 20 N GLN A 2 -10.741 6.506 -1.476 1.00 9.27 N ATOM 21 CA GLN A 2 -9.593 7.261 -1.081 1.00 9.07 C ATOM 22 C GLN A 2 -9.017 6.734 0.188 1.00 8.72 C ATOM 23 O GLN A 2 -9.684 6.678 1.220 1.00 8.22 O ATOM 24 CB GLN A 2 -10.086 8.707 -0.903 1.00 14.46 C ATOM 25 CG GLN A 2 -10.643 9.224 -2.231 1.00 17.01 C ATOM 26 CD GLN A 2 -11.153 10.650 -2.084 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.356 11.304 -1.062 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.476 11.220 -3.275 1.00 19.49 N ATOM 0 H GLN A 2 -11.568 6.796 -0.954 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.799 7.198 -1.825 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.856 8.747 -0.133 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.267 9.343 -0.568 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.867 9.188 -2.995 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.452 8.576 -2.568 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.322 10.708 -4.144 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.872 12.160 -3.300 1.00 19.49 H new ATOM 37 N ILE A 3 -7.770 6.231 0.135 1.00 5.87 N ATOM 38 CA ILE A 3 -7.057 5.706 1.258 1.00 5.07 C ATOM 39 C ILE A 3 -5.767 6.448 1.334 1.00 4.01 C ATOM 40 O ILE A 3 -5.296 7.063 0.379 1.00 4.61 O ATOM 41 CB ILE A 3 -6.738 4.262 1.011 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.216 3.928 -0.397 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.071 3.548 1.291 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.583 2.545 -0.540 1.00 10.83 C ATOM 0 H ILE A 3 -7.234 6.189 -0.732 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.645 5.805 2.170 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.910 3.947 1.647 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -7.043 4.007 -1.103 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.480 4.679 -0.683 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.948 2.476 1.138 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.375 3.736 2.321 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.836 3.926 0.612 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -5.246 2.403 -1.567 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.732 2.463 0.136 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.319 1.780 -0.291 1.00 10.83 H new ATOM 56 N PHE A 4 -5.057 6.290 2.466 1.00 4.55 N ATOM 57 CA PHE A 4 -3.919 7.091 2.795 1.00 4.68 C ATOM 58 C PHE A 4 -2.716 6.239 3.010 1.00 5.30 C ATOM 59 O PHE A 4 -2.607 5.485 3.976 1.00 5.58 O ATOM 60 CB PHE A 4 -4.139 7.750 4.167 1.00 4.83 C ATOM 61 CG PHE A 4 -5.217 8.778 4.209 1.00 7.97 C ATOM 62 CD1 PHE A 4 -5.500 9.527 3.091 1.00 8.34 C ATOM 63 CD2 PHE A 4 -5.935 8.998 5.361 1.00 6.69 C ATOM 64 CE1 PHE A 4 -6.459 10.508 3.182 1.00 10.61 C ATOM 65 CE2 PHE A 4 -6.929 9.946 5.409 1.00 9.10 C ATOM 66 CZ PHE A 4 -7.213 10.725 4.312 1.00 8.90 C ATOM 0 H PHE A 4 -5.280 5.587 3.171 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.786 7.802 1.980 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.372 6.972 4.893 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.205 8.213 4.485 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.980 9.348 2.161 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -5.714 8.416 6.243 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -6.629 11.140 2.323 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.494 10.081 6.320 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.992 11.473 4.336 1.00 8.90 H new ATOM 76 N VAL A 5 -1.704 6.412 2.141 1.00 4.44 N ATOM 77 CA VAL A 5 -0.424 5.802 2.325 1.00 3.87 C ATOM 78 C VAL A 5 0.554 6.840 2.757 1.00 4.93 C ATOM 79 O VAL A 5 0.716 7.876 2.115 1.00 6.84 O ATOM 80 CB VAL A 5 -0.016 5.110 1.058 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.161 4.198 1.444 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.182 4.318 0.443 1.00 9.13 C ATOM 0 H VAL A 5 -1.775 6.983 1.299 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.462 5.044 3.107 1.00 3.87 H new ATOM 0 HB VAL A 5 0.277 5.825 0.289 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.509 3.661 0.562 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.974 4.803 1.845 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.835 3.483 2.199 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.848 3.831 -0.473 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.523 3.563 1.152 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.003 4.998 0.214 1.00 9.13 H new ATOM 92 N LYS A 6 1.217 6.643 3.911 1.00 6.04 N ATOM 93 CA LYS A 6 2.127 7.557 4.528 1.00 6.12 C ATOM 94 C LYS A 6 3.476 6.927 4.587 1.00 6.57 C ATOM 95 O LYS A 6 3.592 5.728 4.837 1.00 5.76 O ATOM 96 CB LYS A 6 1.571 7.874 5.926 1.00 7.45 C ATOM 97 CG LYS A 6 0.264 8.669 5.902 1.00 11.12 C ATOM 98 CD LYS A 6 -0.174 9.026 7.324 1.00 14.54 C ATOM 99 CE LYS A 6 -1.263 10.100 7.362 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.849 10.187 8.719 1.00 20.55 N ATOM 0 H LYS A 6 1.108 5.784 4.450 1.00 6.04 H new ATOM 0 HA LYS A 6 2.228 8.486 3.967 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.408 6.940 6.463 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.318 8.437 6.486 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.396 9.579 5.317 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.515 8.085 5.411 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.540 8.128 7.822 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.691 9.374 7.888 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.843 11.064 7.077 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.041 9.865 6.636 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.587 10.920 8.732 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.267 9.270 8.976 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.105 10.433 9.403 1.00 20.55 H new ATOM 114 N THR A 7 4.482 7.757 4.259 1.00 7.41 N ATOM 115 CA THR A 7 5.844 7.335 4.152 1.00 7.48 C ATOM 116 C THR A 7 6.586 7.775 5.367 1.00 8.75 C ATOM 117 O THR A 7 6.022 8.219 6.366 1.00 8.58 O ATOM 118 CB THR A 7 6.429 7.882 2.884 1.00 9.61 C ATOM 119 OG1 THR A 7 6.554 9.297 2.907 1.00 11.78 O ATOM 120 CG2 THR A 7 5.563 7.534 1.662 1.00 9.17 C ATOM 0 H THR A 7 4.345 8.748 4.063 1.00 7.41 H new ATOM 0 HA THR A 7 5.917 6.249 4.101 1.00 7.48 H new ATOM 0 HB THR A 7 7.414 7.421 2.808 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.083 9.591 2.136 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.020 7.948 0.763 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.488 6.451 1.566 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.566 7.957 1.790 1.00 9.17 H new ATOM 128 N LEU A 8 7.901 7.492 5.348 1.00 9.84 N ATOM 129 CA LEU A 8 8.845 7.640 6.412 1.00 14.15 C ATOM 130 C LEU A 8 9.201 9.033 6.802 1.00 17.37 C ATOM 131 O LEU A 8 9.457 9.314 7.972 1.00 17.01 O ATOM 132 CB LEU A 8 10.110 6.774 6.283 1.00 16.63 C ATOM 133 CG LEU A 8 9.951 5.246 6.347 1.00 18.88 C ATOM 134 CD1 LEU A 8 11.256 4.474 6.091 1.00 18.59 C ATOM 135 CD2 LEU A 8 9.431 4.741 7.703 1.00 19.31 C ATOM 0 H LEU A 8 8.343 7.124 4.506 1.00 9.84 H new ATOM 0 HA LEU A 8 8.257 7.246 7.241 1.00 14.15 H new ATOM 0 HB2 LEU A 8 10.587 7.020 5.334 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.799 7.071 7.073 1.00 16.63 H new ATOM 0 HG LEU A 8 9.228 5.054 5.554 1.00 18.88 H new ATOM 0 HD11 LEU A 8 11.063 3.403 6.153 1.00 18.59 H new ATOM 0 HD12 LEU A 8 11.634 4.718 5.098 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.997 4.753 6.840 1.00 18.59 H new ATOM 0 HD21 LEU A 8 9.343 3.655 7.677 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.127 5.030 8.490 1.00 19.31 H new ATOM 0 HD23 LEU A 8 8.454 5.180 7.904 1.00 19.31 H new ATOM 147 N THR A 9 9.105 10.000 5.872 1.00 18.33 N ATOM 148 CA THR A 9 9.438 11.383 6.018 1.00 19.24 C ATOM 149 C THR A 9 8.230 12.194 6.342 1.00 19.48 C ATOM 150 O THR A 9 7.888 12.376 7.510 1.00 23.14 O ATOM 151 CB THR A 9 10.146 11.996 4.847 1.00 18.97 C ATOM 152 OG1 THR A 9 9.505 11.738 3.607 1.00 20.24 O ATOM 153 CG2 THR A 9 11.579 11.438 4.879 1.00 19.70 C ATOM 0 H THR A 9 8.763 9.793 4.934 1.00 18.33 H new ATOM 0 HA THR A 9 10.148 11.401 6.845 1.00 19.24 H new ATOM 0 HB THR A 9 10.137 13.083 4.929 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.010 12.163 2.883 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.148 11.850 4.046 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.057 11.717 5.818 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.548 10.352 4.796 1.00 19.70 H new ATOM 161 N GLY A 10 7.448 12.733 5.390 1.00 19.43 N ATOM 162 CA GLY A 10 6.177 13.297 5.725 1.00 18.74 C ATOM 163 C GLY A 10 5.292 13.386 4.530 1.00 17.62 C ATOM 164 O GLY A 10 4.414 14.246 4.493 1.00 19.74 O ATOM 0 H GLY A 10 7.691 12.779 4.400 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.697 12.688 6.491 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.318 14.291 6.150 1.00 18.74 H new ATOM 168 N LYS A 11 5.360 12.386 3.633 1.00 13.56 N ATOM 169 CA LYS A 11 4.495 12.480 2.498 1.00 11.91 C ATOM 170 C LYS A 11 3.265 11.673 2.735 1.00 10.18 C ATOM 171 O LYS A 11 3.339 10.558 3.248 1.00 9.10 O ATOM 172 CB LYS A 11 5.297 12.000 1.276 1.00 13.43 C ATOM 173 CG LYS A 11 4.514 12.240 -0.016 1.00 16.69 C ATOM 174 CD LYS A 11 5.156 11.869 -1.355 1.00 17.92 C ATOM 175 CE LYS A 11 6.496 12.572 -1.579 1.00 20.81 C ATOM 176 NZ LYS A 11 6.985 12.120 -2.901 1.00 21.93 N ATOM 0 H LYS A 11 5.967 11.568 3.682 1.00 13.56 H new ATOM 0 HA LYS A 11 4.161 13.502 2.322 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.251 12.526 1.232 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.523 10.939 1.378 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.576 11.691 0.062 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.261 13.300 -0.055 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.305 10.790 -1.396 1.00 17.92 H new ATOM 0 HD3 LYS A 11 4.474 12.128 -2.165 1.00 17.92 H new ATOM 0 HE2 LYS A 11 6.375 13.655 -1.558 1.00 20.81 H new ATOM 0 HE3 LYS A 11 7.206 12.315 -0.793 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 8.020 12.024 -2.874 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.558 11.201 -3.133 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 6.721 12.818 -3.626 1.00 21.93 H new ATOM 190 N THR A 12 2.073 12.179 2.372 1.00 9.63 N ATOM 191 CA THR A 12 0.928 11.324 2.426 1.00 9.85 C ATOM 192 C THR A 12 0.327 11.310 1.063 1.00 11.66 C ATOM 193 O THR A 12 -0.126 12.313 0.513 1.00 12.33 O ATOM 194 CB THR A 12 -0.151 11.803 3.351 1.00 10.85 C ATOM 195 OG1 THR A 12 0.338 11.815 4.684 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.352 10.843 3.386 1.00 9.63 C ATOM 0 H THR A 12 1.904 13.134 2.055 1.00 9.63 H new ATOM 0 HA THR A 12 1.272 10.354 2.785 1.00 9.85 H new ATOM 0 HB THR A 12 -0.449 12.787 2.988 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.304 12.276 5.264 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.108 11.231 4.069 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.777 10.755 2.386 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.023 9.862 3.728 1.00 9.63 H new ATOM 204 N ILE A 13 0.220 10.104 0.479 1.00 10.42 N ATOM 205 CA ILE A 13 -0.332 9.900 -0.825 1.00 11.84 C ATOM 206 C ILE A 13 -1.710 9.407 -0.543 1.00 10.55 C ATOM 207 O ILE A 13 -1.904 8.342 0.040 1.00 11.92 O ATOM 208 CB ILE A 13 0.516 8.945 -1.611 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.924 9.530 -1.812 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.033 8.794 -3.039 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.951 8.637 -2.506 1.00 16.46 C ATOM 0 H ILE A 13 0.528 9.242 0.929 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.361 10.793 -1.449 1.00 11.84 H new ATOM 0 HB ILE A 13 0.523 8.003 -1.062 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.830 10.450 -2.389 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.320 9.806 -0.834 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.593 8.098 -3.598 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.053 8.412 -2.998 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.028 9.765 -3.535 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.900 9.167 -2.585 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.092 7.725 -1.925 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.595 8.380 -3.504 1.00 16.46 H new ATOM 223 N THR A 14 -2.723 10.157 -1.014 1.00 9.39 N ATOM 224 CA THR A 14 -4.063 9.665 -1.093 1.00 9.63 C ATOM 225 C THR A 14 -4.258 9.008 -2.416 1.00 11.20 C ATOM 226 O THR A 14 -4.294 9.628 -3.478 1.00 11.63 O ATOM 227 CB THR A 14 -5.063 10.777 -0.974 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.892 11.429 0.276 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.485 10.197 -1.046 1.00 11.66 C ATOM 0 H THR A 14 -2.611 11.116 -1.344 1.00 9.39 H new ATOM 0 HA THR A 14 -4.215 8.963 -0.273 1.00 9.63 H new ATOM 0 HB THR A 14 -4.914 11.488 -1.787 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.226 10.852 0.994 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.212 11.004 -0.960 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.622 9.686 -1.999 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.631 9.489 -0.230 1.00 11.66 H new ATOM 237 N LEU A 15 -4.284 7.665 -2.354 1.00 8.29 N ATOM 238 CA LEU A 15 -4.428 6.889 -3.547 1.00 9.03 C ATOM 239 C LEU A 15 -5.890 6.655 -3.713 1.00 8.59 C ATOM 240 O LEU A 15 -6.731 6.501 -2.828 1.00 7.79 O ATOM 241 CB LEU A 15 -3.729 5.523 -3.448 1.00 11.08 C ATOM 242 CG LEU A 15 -2.200 5.600 -3.296 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.605 4.210 -3.014 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.532 6.199 -4.546 1.00 15.88 C ATOM 0 H LEU A 15 -4.207 7.123 -1.493 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.976 7.423 -4.383 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.139 4.980 -2.597 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.964 4.943 -4.340 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.999 6.257 -2.449 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.523 4.292 -2.911 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.029 3.813 -2.091 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.841 3.539 -3.840 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.453 6.236 -4.399 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.759 5.578 -5.413 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.911 7.207 -4.713 1.00 15.88 H new ATOM 256 N GLU A 16 -6.235 6.625 -5.012 1.00 11.04 N ATOM 257 CA GLU A 16 -7.523 6.245 -5.504 1.00 11.50 C ATOM 258 C GLU A 16 -7.578 4.809 -5.896 1.00 10.13 C ATOM 259 O GLU A 16 -6.902 4.395 -6.837 1.00 9.83 O ATOM 260 CB GLU A 16 -7.974 7.127 -6.680 1.00 17.22 C ATOM 261 CG GLU A 16 -8.074 8.614 -6.334 1.00 23.33 C ATOM 262 CD GLU A 16 -8.344 9.503 -7.540 1.00 26.99 C ATOM 263 OE1 GLU A 16 -9.484 9.455 -8.074 1.00 28.86 O ATOM 264 OE2 GLU A 16 -7.439 10.207 -8.062 1.00 28.90 O ATOM 0 H GLU A 16 -5.584 6.878 -5.756 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.214 6.396 -4.675 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.273 7.002 -7.505 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.945 6.779 -7.031 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.870 8.756 -5.603 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -7.145 8.931 -5.860 1.00 23.33 H new ATOM 271 N VAL A 17 -8.294 4.009 -5.086 1.00 8.99 N ATOM 272 CA VAL A 17 -8.412 2.592 -5.234 1.00 8.85 C ATOM 273 C VAL A 17 -9.869 2.285 -5.204 1.00 8.04 C ATOM 274 O VAL A 17 -10.678 3.190 -5.000 1.00 8.99 O ATOM 275 CB VAL A 17 -7.674 1.730 -4.251 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.172 1.885 -4.544 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.070 2.293 -2.876 1.00 10.54 C ATOM 0 H VAL A 17 -8.817 4.369 -4.288 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.924 2.337 -6.175 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.906 0.666 -4.301 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.600 1.272 -3.848 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.965 1.564 -5.565 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.884 2.930 -4.427 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.574 1.721 -2.092 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.767 3.338 -2.810 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.150 2.220 -2.750 1.00 10.54 H new ATOM 287 N GLU A 18 -10.308 1.016 -5.267 1.00 7.29 N ATOM 288 CA GLU A 18 -11.630 0.579 -4.938 1.00 7.08 C ATOM 289 C GLU A 18 -11.495 -0.615 -4.057 1.00 6.45 C ATOM 290 O GLU A 18 -10.445 -1.254 -4.024 1.00 5.28 O ATOM 291 CB GLU A 18 -12.310 0.159 -6.252 1.00 10.28 C ATOM 292 CG GLU A 18 -12.487 1.317 -7.236 1.00 12.65 C ATOM 293 CD GLU A 18 -13.575 2.356 -7.004 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.721 1.913 -6.724 1.00 18.17 O ATOM 295 OE2 GLU A 18 -13.304 3.586 -7.047 1.00 14.33 O ATOM 0 H GLU A 18 -9.705 0.250 -5.565 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.209 1.357 -4.439 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.718 -0.624 -6.726 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.286 -0.271 -6.027 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.537 1.849 -7.285 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.659 0.882 -8.220 1.00 12.65 H new ATOM 302 N PRO A 19 -12.450 -1.031 -3.279 1.00 7.24 N ATOM 303 CA PRO A 19 -12.122 -2.021 -2.295 1.00 7.07 C ATOM 304 C PRO A 19 -11.990 -3.406 -2.826 1.00 6.65 C ATOM 305 O PRO A 19 -11.386 -4.265 -2.185 1.00 6.37 O ATOM 306 CB PRO A 19 -13.293 -2.004 -1.315 1.00 7.61 C ATOM 307 CG PRO A 19 -14.452 -1.331 -2.067 1.00 8.16 C ATOM 308 CD PRO A 19 -13.714 -0.365 -3.007 1.00 7.49 C ATOM 0 HA PRO A 19 -11.151 -1.776 -1.865 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.560 -3.015 -1.006 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.039 -1.451 -0.411 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.054 -2.054 -2.618 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -15.125 -0.805 -1.390 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.278 -0.191 -3.923 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.560 0.607 -2.539 1.00 7.49 H new ATOM 316 N SER A 20 -12.502 -3.641 -4.048 1.00 6.80 N ATOM 317 CA SER A 20 -12.323 -4.960 -4.570 1.00 6.28 C ATOM 318 C SER A 20 -11.076 -5.151 -5.363 1.00 8.45 C ATOM 319 O SER A 20 -10.880 -6.255 -5.869 1.00 7.26 O ATOM 320 CB SER A 20 -13.538 -5.337 -5.434 1.00 8.57 C ATOM 321 OG SER A 20 -14.813 -5.201 -4.823 1.00 11.13 O ATOM 0 H SER A 20 -13.003 -2.975 -4.637 1.00 6.80 H new ATOM 0 HA SER A 20 -12.230 -5.613 -3.703 1.00 6.28 H new ATOM 0 HB2 SER A 20 -13.522 -4.721 -6.333 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.421 -6.372 -5.755 1.00 8.57 H new ATOM 0 HG SER A 20 -15.510 -5.465 -5.459 1.00 11.13 H new ATOM 327 N ASP A 21 -10.188 -4.141 -5.337 1.00 7.50 N ATOM 328 CA ASP A 21 -8.836 -4.293 -5.778 1.00 7.70 C ATOM 329 C ASP A 21 -7.912 -4.786 -4.718 1.00 7.08 C ATOM 330 O ASP A 21 -8.118 -4.739 -3.506 1.00 8.11 O ATOM 331 CB ASP A 21 -8.306 -2.955 -6.320 1.00 11.00 C ATOM 332 CG ASP A 21 -8.936 -2.759 -7.692 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.576 -3.602 -8.555 1.00 14.36 O ATOM 334 OD2 ASP A 21 -9.705 -1.786 -7.916 1.00 18.03 O ATOM 0 H ASP A 21 -10.412 -3.203 -5.004 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.859 -5.051 -6.561 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.570 -2.135 -5.652 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -7.218 -2.970 -6.392 1.00 11.00 H new ATOM 339 N THR A 22 -6.766 -5.272 -5.228 1.00 5.37 N ATOM 340 CA THR A 22 -5.871 -5.963 -4.352 1.00 6.01 C ATOM 341 C THR A 22 -4.745 -5.104 -3.889 1.00 8.01 C ATOM 342 O THR A 22 -4.418 -4.022 -4.374 1.00 8.11 O ATOM 343 CB THR A 22 -5.285 -7.237 -4.884 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.499 -6.894 -6.016 1.00 10.22 O ATOM 345 CG2 THR A 22 -6.399 -8.187 -5.355 1.00 9.65 C ATOM 0 H THR A 22 -6.468 -5.193 -6.200 1.00 5.37 H new ATOM 0 HA THR A 22 -6.528 -6.228 -3.524 1.00 6.01 H new ATOM 0 HB THR A 22 -4.701 -7.729 -4.106 1.00 8.92 H new ATOM 0 HG1 THR A 22 -4.096 -7.704 -6.392 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.956 -9.106 -5.738 1.00 9.65 H new ATOM 0 HG22 THR A 22 -7.055 -8.422 -4.517 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.977 -7.707 -6.145 1.00 9.65 H new ATOM 353 N ILE A 23 -4.018 -5.658 -2.902 1.00 8.32 N ATOM 354 CA ILE A 23 -2.798 -5.068 -2.445 1.00 9.92 C ATOM 355 C ILE A 23 -1.781 -4.769 -3.491 1.00 10.01 C ATOM 356 O ILE A 23 -1.075 -3.762 -3.456 1.00 8.71 O ATOM 357 CB ILE A 23 -2.337 -5.739 -1.184 1.00 10.78 C ATOM 358 CG1 ILE A 23 -3.451 -5.766 -0.124 1.00 11.38 C ATOM 359 CG2 ILE A 23 -1.146 -5.073 -0.475 1.00 10.90 C ATOM 360 CD1 ILE A 23 -4.162 -4.490 0.324 1.00 12.30 C ATOM 0 H ILE A 23 -4.277 -6.518 -2.419 1.00 8.32 H new ATOM 0 HA ILE A 23 -3.012 -4.038 -2.161 1.00 9.92 H new ATOM 0 HB ILE A 23 -2.043 -6.727 -1.539 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -4.221 -6.444 -0.492 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -3.026 -6.221 0.770 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.895 -5.638 0.423 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.287 -5.056 -1.145 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.411 -4.052 -0.200 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.911 -4.736 1.077 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.435 -3.798 0.748 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.648 -4.024 -0.533 1.00 12.30 H new ATOM 372 N GLU A 24 -1.668 -5.555 -4.577 1.00 9.54 N ATOM 373 CA GLU A 24 -0.907 -5.375 -5.774 1.00 11.81 C ATOM 374 C GLU A 24 -1.290 -4.218 -6.631 1.00 11.14 C ATOM 375 O GLU A 24 -0.474 -3.494 -7.200 1.00 10.62 O ATOM 376 CB GLU A 24 -0.935 -6.638 -6.652 1.00 19.24 C ATOM 377 CG GLU A 24 0.186 -6.835 -7.675 1.00 27.76 C ATOM 378 CD GLU A 24 0.340 -8.296 -8.073 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.691 -8.904 -8.466 1.00 36.51 O ATOM 380 OE2 GLU A 24 1.506 -8.773 -8.108 1.00 34.80 O ATOM 0 H GLU A 24 -2.183 -6.435 -4.615 1.00 9.54 H new ATOM 0 HA GLU A 24 0.092 -5.164 -5.392 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.936 -7.504 -5.989 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.882 -6.647 -7.191 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.023 -6.237 -8.562 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.125 -6.471 -7.259 1.00 27.76 H new ATOM 387 N ASN A 25 -2.577 -3.832 -6.576 1.00 9.43 N ATOM 388 CA ASN A 25 -3.055 -2.636 -7.198 1.00 10.96 C ATOM 389 C ASN A 25 -2.697 -1.390 -6.462 1.00 9.68 C ATOM 390 O ASN A 25 -2.753 -0.302 -7.034 1.00 9.33 O ATOM 391 CB ASN A 25 -4.589 -2.735 -7.219 1.00 16.78 C ATOM 392 CG ASN A 25 -5.281 -1.745 -8.146 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.786 -0.687 -7.774 1.00 25.66 O ATOM 394 ND2 ASN A 25 -5.164 -2.012 -9.475 1.00 24.70 N ATOM 0 H ASN A 25 -3.301 -4.361 -6.090 1.00 9.43 H new ATOM 0 HA ASN A 25 -2.598 -2.566 -8.185 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.870 -3.746 -7.515 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.962 -2.585 -6.206 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -5.495 -1.335 -10.162 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -4.745 -2.889 -9.784 1.00 24.70 H new ATOM 401 N VAL A 26 -2.374 -1.535 -5.165 1.00 6.52 N ATOM 402 CA VAL A 26 -2.024 -0.406 -4.358 1.00 5.53 C ATOM 403 C VAL A 26 -0.579 -0.125 -4.588 1.00 4.42 C ATOM 404 O VAL A 26 -0.275 1.042 -4.834 1.00 3.40 O ATOM 405 CB VAL A 26 -2.242 -0.601 -2.887 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.100 0.792 -2.250 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.684 -1.100 -2.698 1.00 8.12 C ATOM 0 H VAL A 26 -2.355 -2.430 -4.676 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.677 0.416 -4.653 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.543 -1.311 -2.444 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.249 0.716 -1.173 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.103 1.185 -2.452 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.847 1.464 -2.673 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.880 -1.254 -1.637 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.380 -0.359 -3.092 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.816 -2.041 -3.231 1.00 8.12 H new ATOM 417 N LYS A 27 0.318 -1.127 -4.593 1.00 2.64 N ATOM 418 CA LYS A 27 1.709 -1.053 -4.918 1.00 4.14 C ATOM 419 C LYS A 27 1.903 -0.651 -6.339 1.00 5.58 C ATOM 420 O LYS A 27 2.886 0.041 -6.598 1.00 4.11 O ATOM 421 CB LYS A 27 2.547 -2.317 -4.663 1.00 3.97 C ATOM 422 CG LYS A 27 2.347 -2.637 -3.180 1.00 7.45 C ATOM 423 CD LYS A 27 3.227 -3.793 -2.700 1.00 9.02 C ATOM 424 CE LYS A 27 2.656 -5.194 -2.927 1.00 12.90 C ATOM 425 NZ LYS A 27 3.687 -6.254 -2.850 1.00 15.47 N ATOM 0 H LYS A 27 0.041 -2.077 -4.346 1.00 2.64 H new ATOM 0 HA LYS A 27 2.079 -0.302 -4.220 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.216 -3.143 -5.292 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.599 -2.145 -4.891 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.567 -1.749 -2.588 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.300 -2.886 -3.004 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.191 -3.726 -3.204 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.415 -3.665 -1.634 1.00 9.02 H new ATOM 0 HE2 LYS A 27 1.883 -5.391 -2.184 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.175 -5.231 -3.905 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 3.836 -6.662 -3.795 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.579 -5.846 -2.504 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 3.371 -6.999 -2.197 1.00 15.47 H new ATOM 439 N ALA A 28 1.002 -1.006 -7.272 1.00 6.61 N ATOM 440 CA ALA A 28 1.189 -0.501 -8.598 1.00 7.74 C ATOM 441 C ALA A 28 1.095 0.982 -8.707 1.00 9.17 C ATOM 442 O ALA A 28 1.775 1.620 -9.509 1.00 11.45 O ATOM 443 CB ALA A 28 0.039 -0.990 -9.494 1.00 7.68 C ATOM 0 H ALA A 28 0.190 -1.606 -7.126 1.00 6.61 H new ATOM 0 HA ALA A 28 2.183 -0.844 -8.884 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.178 -0.607 -10.505 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.033 -2.080 -9.516 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.910 -0.630 -9.097 1.00 7.68 H new ATOM 449 N LYS A 29 0.391 1.695 -7.810 1.00 8.96 N ATOM 450 CA LYS A 29 0.370 3.125 -7.771 1.00 7.90 C ATOM 451 C LYS A 29 1.409 3.765 -6.916 1.00 6.92 C ATOM 452 O LYS A 29 1.613 4.965 -7.091 1.00 6.87 O ATOM 453 CB LYS A 29 -1.009 3.585 -7.270 1.00 10.28 C ATOM 454 CG LYS A 29 -2.162 3.170 -8.186 1.00 14.94 C ATOM 455 CD LYS A 29 -3.442 2.918 -7.388 1.00 19.69 C ATOM 456 CE LYS A 29 -4.590 2.315 -8.200 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.717 2.971 -9.521 1.00 24.98 N ATOM 0 H LYS A 29 -0.183 1.262 -7.087 1.00 8.96 H new ATOM 0 HA LYS A 29 0.586 3.442 -8.791 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.180 3.174 -6.275 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.007 4.670 -7.171 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.340 3.950 -8.926 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.888 2.268 -8.733 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.212 2.250 -6.558 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.776 3.861 -6.955 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.420 1.247 -8.337 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.524 2.421 -7.648 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.599 2.664 -9.978 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.733 4.003 -9.396 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.908 2.707 -10.119 1.00 24.98 H new ATOM 471 N ILE A 30 2.045 2.972 -6.035 1.00 4.57 N ATOM 472 CA ILE A 30 3.223 3.394 -5.343 1.00 5.58 C ATOM 473 C ILE A 30 4.423 3.248 -6.214 1.00 7.26 C ATOM 474 O ILE A 30 5.392 3.999 -6.123 1.00 9.46 O ATOM 475 CB ILE A 30 3.404 2.678 -4.037 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.278 2.890 -3.011 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.734 3.180 -3.450 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.065 4.326 -2.536 1.00 2.00 C ATOM 0 H ILE A 30 1.739 2.028 -5.800 1.00 4.57 H new ATOM 0 HA ILE A 30 3.099 4.450 -5.103 1.00 5.58 H new ATOM 0 HB ILE A 30 3.390 1.607 -4.240 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.345 2.530 -3.446 1.00 2.94 H new ATOM 0 HG13 ILE A 30 2.485 2.268 -2.140 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.918 2.690 -2.494 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.546 2.948 -4.139 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.682 4.258 -3.301 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.247 4.354 -1.816 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.977 4.692 -2.064 1.00 2.00 H new ATOM 0 HD13 ILE A 30 1.819 4.959 -3.389 1.00 2.00 H new ATOM 490 N GLN A 31 4.372 2.345 -7.210 1.00 7.06 N ATOM 491 CA GLN A 31 5.427 2.020 -8.119 1.00 8.67 C ATOM 492 C GLN A 31 5.445 3.039 -9.205 1.00 10.90 C ATOM 493 O GLN A 31 6.454 3.352 -9.836 1.00 9.63 O ATOM 494 CB GLN A 31 5.054 0.631 -8.664 1.00 9.12 C ATOM 495 CG GLN A 31 6.193 0.075 -9.521 1.00 10.76 C ATOM 496 CD GLN A 31 5.725 -1.273 -10.052 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.581 -2.234 -9.299 1.00 14.48 O ATOM 498 NE2 GLN A 31 5.308 -1.300 -11.346 1.00 14.76 N ATOM 0 H GLN A 31 3.528 1.802 -7.392 1.00 7.06 H new ATOM 0 HA GLN A 31 6.416 2.011 -7.661 1.00 8.67 H new ATOM 0 HB2 GLN A 31 4.847 -0.048 -7.837 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.142 0.698 -9.258 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.427 0.754 -10.341 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.102 -0.036 -8.931 1.00 10.76 H new ATOM 0 HE21 GLN A 31 5.444 -0.484 -11.943 1.00 14.76 H new ATOM 0 HE22 GLN A 31 4.859 -2.136 -11.720 1.00 14.76 H new ATOM 507 N ASP A 32 4.299 3.675 -9.508 1.00 10.93 N ATOM 508 CA ASP A 32 4.128 4.871 -10.273 1.00 14.01 C ATOM 509 C ASP A 32 4.641 6.064 -9.543 1.00 14.04 C ATOM 510 O ASP A 32 5.689 6.572 -9.941 1.00 13.39 O ATOM 511 CB ASP A 32 2.643 4.919 -10.669 1.00 18.01 C ATOM 512 CG ASP A 32 2.555 5.870 -11.855 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.094 5.541 -12.945 1.00 26.29 O ATOM 514 OD2 ASP A 32 1.859 6.914 -11.744 1.00 25.17 O ATOM 0 H ASP A 32 3.403 3.312 -9.183 1.00 10.93 H new ATOM 0 HA ASP A 32 4.725 4.876 -11.185 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.278 3.927 -10.936 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.029 5.271 -9.840 1.00 18.01 H new ATOM 519 N LYS A 33 3.951 6.444 -8.453 1.00 14.22 N ATOM 520 CA LYS A 33 4.224 7.697 -7.819 1.00 14.00 C ATOM 521 C LYS A 33 5.488 7.773 -7.034 1.00 12.37 C ATOM 522 O LYS A 33 6.240 8.716 -7.273 1.00 12.17 O ATOM 523 CB LYS A 33 3.019 8.129 -6.965 1.00 18.62 C ATOM 524 CG LYS A 33 1.804 8.594 -7.770 1.00 24.00 C ATOM 525 CD LYS A 33 1.874 9.942 -8.489 1.00 27.61 C ATOM 526 CE LYS A 33 0.601 10.436 -9.180 1.00 27.64 C ATOM 527 NZ LYS A 33 0.810 11.562 -10.116 1.00 30.06 N ATOM 0 H LYS A 33 3.213 5.892 -8.015 1.00 14.22 H new ATOM 0 HA LYS A 33 4.385 8.396 -8.640 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.721 7.294 -6.331 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.330 8.936 -6.302 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.591 7.831 -8.518 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.950 8.624 -7.093 1.00 24.00 H new ATOM 0 HD2 LYS A 33 2.178 10.696 -7.763 1.00 27.61 H new ATOM 0 HD3 LYS A 33 2.664 9.884 -9.238 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.153 9.605 -9.725 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.116 10.742 -8.418 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.100 11.835 -10.540 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 1.208 12.373 -9.600 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 1.469 11.272 -10.867 1.00 30.06 H new ATOM 541 N GLU A 34 5.814 6.834 -6.128 1.00 10.11 N ATOM 542 CA GLU A 34 7.032 6.875 -5.379 1.00 10.07 C ATOM 543 C GLU A 34 8.180 6.232 -6.080 1.00 9.32 C ATOM 544 O GLU A 34 9.236 6.859 -6.141 1.00 11.61 O ATOM 545 CB GLU A 34 6.957 6.208 -3.995 1.00 14.77 C ATOM 546 CG GLU A 34 6.119 7.105 -3.082 1.00 18.75 C ATOM 547 CD GLU A 34 6.909 8.339 -2.670 1.00 22.28 C ATOM 548 OE1 GLU A 34 7.871 8.078 -1.899 1.00 21.95 O ATOM 549 OE2 GLU A 34 6.662 9.464 -3.182 1.00 25.19 O ATOM 0 H GLU A 34 5.222 6.032 -5.912 1.00 10.11 H new ATOM 0 HA GLU A 34 7.188 7.948 -5.266 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.508 5.218 -4.073 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.957 6.073 -3.583 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.207 7.406 -3.597 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.816 6.548 -2.195 1.00 18.75 H new ATOM 556 N GLY A 35 8.077 5.018 -6.649 1.00 7.22 N ATOM 557 CA GLY A 35 8.973 4.328 -7.525 1.00 6.29 C ATOM 558 C GLY A 35 9.898 3.533 -6.670 1.00 6.93 C ATOM 559 O GLY A 35 11.103 3.763 -6.757 1.00 7.41 O ATOM 0 H GLY A 35 7.252 4.447 -6.467 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.422 3.678 -8.205 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.530 5.034 -8.141 1.00 6.29 H new ATOM 563 N ILE A 36 9.258 2.646 -5.887 1.00 5.86 N ATOM 564 CA ILE A 36 9.914 1.730 -5.007 1.00 6.07 C ATOM 565 C ILE A 36 9.860 0.430 -5.734 1.00 6.36 C ATOM 566 O ILE A 36 8.900 0.092 -6.424 1.00 6.18 O ATOM 567 CB ILE A 36 9.172 1.662 -3.706 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.717 3.010 -3.122 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.093 0.970 -2.687 1.00 7.36 C ATOM 570 CD1 ILE A 36 9.847 3.982 -2.784 1.00 9.49 C ATOM 0 H ILE A 36 8.242 2.564 -5.867 1.00 5.86 H new ATOM 0 HA ILE A 36 10.937 2.016 -4.764 1.00 6.07 H new ATOM 0 HB ILE A 36 8.250 1.117 -3.908 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.046 3.490 -3.835 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.138 2.820 -2.218 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.585 0.902 -1.725 1.00 7.36 H new ATOM 0 HG22 ILE A 36 10.338 -0.032 -3.039 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.010 1.549 -2.573 1.00 7.36 H new ATOM 0 HD11 ILE A 36 9.426 4.902 -2.379 1.00 9.49 H new ATOM 0 HD12 ILE A 36 10.508 3.529 -2.045 1.00 9.49 H new ATOM 0 HD13 ILE A 36 10.414 4.209 -3.687 1.00 9.49 H new ATOM 582 N PRO A 37 10.853 -0.409 -5.751 1.00 8.65 N ATOM 583 CA PRO A 37 10.722 -1.707 -6.344 1.00 9.18 C ATOM 584 C PRO A 37 9.713 -2.609 -5.722 1.00 9.85 C ATOM 585 O PRO A 37 9.428 -2.358 -4.552 1.00 8.51 O ATOM 586 CB PRO A 37 12.126 -2.299 -6.243 1.00 11.42 C ATOM 587 CG PRO A 37 13.008 -1.061 -6.472 1.00 9.27 C ATOM 588 CD PRO A 37 12.247 0.001 -5.663 1.00 8.33 C ATOM 0 HA PRO A 37 10.344 -1.608 -7.362 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.308 -2.756 -5.270 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.300 -3.069 -6.994 1.00 11.42 H new ATOM 0 HG2 PRO A 37 14.025 -1.207 -6.106 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.083 -0.799 -7.527 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.588 0.032 -4.628 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.395 0.998 -6.077 1.00 8.33 H new ATOM 596 N PRO A 38 9.151 -3.671 -6.220 1.00 8.71 N ATOM 597 CA PRO A 38 8.021 -4.302 -5.602 1.00 9.08 C ATOM 598 C PRO A 38 8.431 -5.016 -4.360 1.00 9.28 C ATOM 599 O PRO A 38 7.506 -5.122 -3.556 1.00 6.50 O ATOM 600 CB PRO A 38 7.555 -5.310 -6.650 1.00 10.31 C ATOM 601 CG PRO A 38 7.920 -4.620 -7.974 1.00 10.81 C ATOM 602 CD PRO A 38 9.275 -3.978 -7.637 1.00 12.00 C ATOM 0 HA PRO A 38 7.249 -3.589 -5.313 1.00 9.08 H new ATOM 0 HB2 PRO A 38 8.061 -6.269 -6.541 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.485 -5.504 -6.577 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.999 -5.331 -8.796 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.178 -3.877 -8.265 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.103 -4.659 -7.831 1.00 12.00 H new ATOM 0 HD3 PRO A 38 9.455 -3.081 -8.230 1.00 12.00 H new ATOM 610 N ASP A 39 9.671 -5.505 -4.183 1.00 11.20 N ATOM 611 CA ASP A 39 10.150 -6.190 -3.023 1.00 14.96 C ATOM 612 C ASP A 39 10.706 -5.387 -1.897 1.00 13.99 C ATOM 613 O ASP A 39 10.595 -5.765 -0.732 1.00 13.75 O ATOM 614 CB ASP A 39 11.162 -7.242 -3.508 1.00 24.16 C ATOM 615 CG ASP A 39 10.679 -8.212 -4.577 1.00 31.06 C ATOM 616 OD1 ASP A 39 9.820 -9.066 -4.227 1.00 34.22 O ATOM 617 OD2 ASP A 39 11.086 -8.160 -5.768 1.00 35.55 O ATOM 0 H ASP A 39 10.389 -5.415 -4.902 1.00 11.20 H new ATOM 0 HA ASP A 39 9.264 -6.615 -2.551 1.00 14.96 H new ATOM 0 HB2 ASP A 39 12.038 -6.720 -3.893 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.490 -7.822 -2.645 1.00 24.16 H new ATOM 622 N GLN A 40 11.188 -4.164 -2.181 1.00 11.60 N ATOM 623 CA GLN A 40 11.622 -3.192 -1.225 1.00 10.76 C ATOM 624 C GLN A 40 10.595 -2.592 -0.328 1.00 8.01 C ATOM 625 O GLN A 40 10.783 -2.378 0.869 1.00 8.96 O ATOM 626 CB GLN A 40 12.313 -2.009 -1.923 1.00 11.14 C ATOM 627 CG GLN A 40 13.290 -1.207 -1.060 1.00 14.85 C ATOM 628 CD GLN A 40 13.735 0.073 -1.754 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.296 1.156 -1.371 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.501 -0.099 -2.864 1.00 18.16 N ATOM 0 H GLN A 40 11.280 -3.833 -3.141 1.00 11.60 H new ATOM 0 HA GLN A 40 12.281 -3.789 -0.595 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.851 -2.388 -2.792 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.545 -1.331 -2.295 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.817 -0.960 -0.109 1.00 14.85 H new ATOM 0 HG3 GLN A 40 14.162 -1.820 -0.833 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.829 -1.031 -3.118 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.748 0.704 -3.443 1.00 18.16 H new ATOM 639 N GLN A 41 9.437 -2.274 -0.932 1.00 6.52 N ATOM 640 CA GLN A 41 8.253 -1.759 -0.317 1.00 3.87 C ATOM 641 C GLN A 41 7.401 -2.646 0.524 1.00 4.79 C ATOM 642 O GLN A 41 7.172 -3.785 0.120 1.00 6.34 O ATOM 643 CB GLN A 41 7.361 -1.071 -1.364 1.00 4.20 C ATOM 644 CG GLN A 41 6.893 -1.908 -2.556 1.00 3.20 C ATOM 645 CD GLN A 41 6.057 -1.034 -3.480 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.983 -0.623 -3.045 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.428 -0.785 -4.765 1.00 7.13 N ATOM 0 H GLN A 41 9.320 -2.388 -1.939 1.00 6.52 H new ATOM 0 HA GLN A 41 8.687 -1.078 0.415 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.477 -0.690 -0.853 1.00 4.20 H new ATOM 0 HB3 GLN A 41 7.902 -0.208 -1.751 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.752 -2.310 -3.094 1.00 3.20 H new ATOM 0 HG3 GLN A 41 6.306 -2.759 -2.211 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.322 -1.131 -5.114 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.813 -0.252 -5.379 1.00 7.13 H new ATOM 656 N ARG A 42 7.004 -2.214 1.734 1.00 5.73 N ATOM 657 CA ARG A 42 6.360 -2.989 2.749 1.00 6.97 C ATOM 658 C ARG A 42 5.177 -2.232 3.247 1.00 7.15 C ATOM 659 O ARG A 42 5.276 -1.184 3.884 1.00 7.33 O ATOM 660 CB ARG A 42 7.294 -3.196 3.953 1.00 13.23 C ATOM 661 CG ARG A 42 6.626 -4.041 5.040 1.00 21.27 C ATOM 662 CD ARG A 42 7.702 -4.542 6.005 1.00 26.14 C ATOM 663 NE ARG A 42 7.097 -4.899 7.319 1.00 32.26 N ATOM 664 CZ ARG A 42 7.425 -4.421 8.555 1.00 34.32 C ATOM 665 NH1 ARG A 42 8.587 -3.751 8.809 1.00 35.30 N ATOM 666 NH2 ARG A 42 6.611 -4.588 9.638 1.00 36.39 N ATOM 0 H ARG A 42 7.145 -1.246 2.024 1.00 5.73 H new ATOM 0 HA ARG A 42 6.082 -3.952 2.320 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.212 -3.684 3.624 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.578 -2.228 4.366 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.884 -3.449 5.576 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.098 -4.883 4.592 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.204 -5.412 5.580 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.461 -3.772 6.144 1.00 26.14 H new ATOM 0 HE ARG A 42 6.344 -5.586 7.292 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.256 -3.588 8.057 1.00 35.30 H new ATOM 0 HH12 ARG A 42 8.786 -3.414 9.751 1.00 35.30 H new ATOM 0 HH21 ARG A 42 5.725 -5.084 9.539 1.00 36.39 H new ATOM 0 HH22 ARG A 42 6.889 -4.217 10.547 1.00 36.39 H new ATOM 680 N LEU A 43 3.924 -2.576 2.901 1.00 4.65 N ATOM 681 CA LEU A 43 2.714 -1.995 3.393 1.00 3.51 C ATOM 682 C LEU A 43 2.245 -2.561 4.689 1.00 5.56 C ATOM 683 O LEU A 43 1.801 -3.698 4.844 1.00 4.19 O ATOM 684 CB LEU A 43 1.555 -2.066 2.384 1.00 3.74 C ATOM 685 CG LEU A 43 1.989 -1.418 1.058 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.851 -1.604 0.040 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.289 0.084 1.194 1.00 9.55 C ATOM 0 H LEU A 43 3.745 -3.318 2.225 1.00 4.65 H new ATOM 0 HA LEU A 43 2.991 -0.954 3.556 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.267 -3.104 2.217 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.680 -1.553 2.783 1.00 3.74 H new ATOM 0 HG LEU A 43 2.911 -1.903 0.736 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.135 -1.152 -0.910 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.664 -2.668 -0.106 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.054 -1.124 0.414 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.590 0.484 0.226 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.395 0.604 1.540 1.00 9.55 H new ATOM 0 HD23 LEU A 43 3.095 0.230 1.913 1.00 9.55 H new ATOM 699 N ILE A 44 2.307 -1.698 5.718 1.00 4.58 N ATOM 700 CA ILE A 44 1.818 -2.004 7.027 1.00 5.55 C ATOM 701 C ILE A 44 0.472 -1.410 7.262 1.00 5.46 C ATOM 702 O ILE A 44 0.290 -0.198 7.369 1.00 6.04 O ATOM 703 CB ILE A 44 2.725 -1.670 8.175 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.102 -2.293 7.891 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.213 -2.289 9.487 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.161 -1.861 8.905 1.00 13.90 C ATOM 0 H ILE A 44 2.707 -0.763 5.639 1.00 4.58 H new ATOM 0 HA ILE A 44 1.762 -3.093 7.017 1.00 5.55 H new ATOM 0 HB ILE A 44 2.769 -0.586 8.277 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.015 -3.379 7.902 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.426 -2.010 6.890 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.891 -2.030 10.300 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.218 -1.903 9.707 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.167 -3.373 9.384 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.114 -2.329 8.658 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.271 -0.777 8.876 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.854 -2.168 9.905 1.00 13.90 H new ATOM 718 N PHE A 45 -0.548 -2.264 7.457 1.00 6.75 N ATOM 719 CA PHE A 45 -1.763 -1.775 8.032 1.00 4.70 C ATOM 720 C PHE A 45 -1.827 -2.321 9.417 1.00 6.34 C ATOM 721 O PHE A 45 -1.676 -3.528 9.601 1.00 5.45 O ATOM 722 CB PHE A 45 -2.929 -2.352 7.211 1.00 5.51 C ATOM 723 CG PHE A 45 -4.277 -2.005 7.743 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.743 -0.714 7.654 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.097 -2.987 8.246 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.020 -0.469 8.100 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.412 -2.720 8.549 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.891 -1.431 8.555 1.00 6.84 C ATOM 0 H PHE A 45 -0.537 -3.258 7.227 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.812 -0.686 8.038 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.851 -1.991 6.185 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.832 -3.437 7.175 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.129 0.077 7.249 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.704 -3.980 8.405 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.365 0.555 8.093 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.079 -3.536 8.786 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.887 -1.190 8.895 1.00 6.84 H new ATOM 738 N ALA A 46 -1.889 -1.509 10.487 1.00 6.53 N ATOM 739 CA ALA A 46 -1.885 -1.976 11.839 1.00 7.15 C ATOM 740 C ALA A 46 -0.563 -2.548 12.219 1.00 9.00 C ATOM 741 O ALA A 46 0.499 -1.927 12.204 1.00 11.15 O ATOM 742 CB ALA A 46 -3.247 -2.596 12.194 1.00 8.99 C ATOM 0 H ALA A 46 -1.944 -0.493 10.409 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.883 -1.204 12.609 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.229 -2.947 13.226 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.029 -1.846 12.079 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.449 -3.435 11.529 1.00 8.99 H new ATOM 748 N GLY A 47 -0.526 -3.877 12.420 1.00 9.35 N ATOM 749 CA GLY A 47 0.767 -4.458 12.611 1.00 11.68 C ATOM 750 C GLY A 47 1.000 -5.462 11.535 1.00 11.14 C ATOM 751 O GLY A 47 1.853 -6.346 11.610 1.00 13.93 O ATOM 0 H GLY A 47 -1.325 -4.510 12.450 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.537 -3.687 12.582 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.828 -4.932 13.591 1.00 11.68 H new ATOM 755 N LYS A 48 0.076 -5.544 10.562 1.00 10.47 N ATOM 756 CA LYS A 48 -0.069 -6.720 9.762 1.00 8.82 C ATOM 757 C LYS A 48 0.851 -6.706 8.590 1.00 7.68 C ATOM 758 O LYS A 48 0.936 -5.688 7.905 1.00 6.47 O ATOM 759 CB LYS A 48 -1.490 -6.916 9.208 1.00 9.74 C ATOM 760 CG LYS A 48 -2.331 -7.718 10.204 1.00 14.14 C ATOM 761 CD LYS A 48 -3.648 -8.335 9.726 1.00 16.32 C ATOM 762 CE LYS A 48 -4.197 -9.126 10.916 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.179 -10.123 10.434 1.00 23.92 N ATOM 0 H LYS A 48 -0.573 -4.793 10.328 1.00 10.47 H new ATOM 0 HA LYS A 48 0.169 -7.537 10.443 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.955 -5.947 9.023 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.448 -7.437 8.251 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.708 -8.526 10.587 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.559 -7.064 11.046 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -4.350 -7.562 9.413 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.485 -8.985 8.866 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.383 -9.626 11.441 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.669 -8.450 11.629 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.553 -10.661 11.242 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.961 -9.635 9.952 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.715 -10.774 9.769 1.00 23.92 H new ATOM 777 N GLN A 49 1.502 -7.816 8.196 1.00 8.89 N ATOM 778 CA GLN A 49 2.150 -7.902 6.925 1.00 7.18 C ATOM 779 C GLN A 49 1.073 -8.417 6.034 1.00 8.23 C ATOM 780 O GLN A 49 0.383 -9.402 6.295 1.00 9.70 O ATOM 781 CB GLN A 49 3.317 -8.896 7.052 1.00 11.67 C ATOM 782 CG GLN A 49 4.221 -8.850 5.818 1.00 15.82 C ATOM 783 CD GLN A 49 5.184 -10.026 5.731 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.302 -10.018 6.244 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.757 -11.021 4.908 1.00 20.67 N ATOM 0 H GLN A 49 1.579 -8.660 8.764 1.00 8.89 H new ATOM 0 HA GLN A 49 2.569 -6.968 6.550 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.901 -8.663 7.942 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.926 -9.905 7.182 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.600 -8.831 4.922 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.792 -7.922 5.830 1.00 15.82 H new ATOM 0 HE21 GLN A 49 3.820 -10.984 4.506 1.00 20.67 H new ATOM 0 HE22 GLN A 49 5.373 -11.805 4.693 1.00 20.67 H new ATOM 794 N LEU A 50 0.827 -7.667 4.945 1.00 6.51 N ATOM 795 CA LEU A 50 -0.302 -7.804 4.077 1.00 7.41 C ATOM 796 C LEU A 50 0.035 -8.678 2.919 1.00 8.27 C ATOM 797 O LEU A 50 1.135 -8.715 2.370 1.00 8.34 O ATOM 798 CB LEU A 50 -0.684 -6.434 3.493 1.00 7.13 C ATOM 799 CG LEU A 50 -1.289 -5.424 4.483 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.605 -4.149 3.683 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.606 -5.919 5.104 1.00 8.14 C ATOM 0 H LEU A 50 1.456 -6.919 4.653 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.117 -8.229 4.662 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.207 -5.989 3.050 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.398 -6.592 2.684 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.577 -5.265 5.293 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.038 -3.401 4.347 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.687 -3.757 3.245 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.314 -4.384 2.889 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.988 -5.167 5.794 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.338 -6.092 4.315 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.427 -6.849 5.644 1.00 8.14 H new ATOM 813 N GLU A 51 -0.941 -9.484 2.462 1.00 9.43 N ATOM 814 CA GLU A 51 -0.738 -10.232 1.260 1.00 11.90 C ATOM 815 C GLU A 51 -1.159 -9.574 -0.009 1.00 11.49 C ATOM 816 O GLU A 51 -2.323 -9.215 -0.178 1.00 9.88 O ATOM 817 CB GLU A 51 -1.351 -11.624 1.489 1.00 16.56 C ATOM 818 CG GLU A 51 -0.741 -12.490 2.594 1.00 26.06 C ATOM 819 CD GLU A 51 -1.536 -13.780 2.729 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.816 -14.489 1.726 1.00 33.44 O ATOM 821 OE2 GLU A 51 -1.858 -14.075 3.911 1.00 32.13 O ATOM 0 H GLU A 51 -1.847 -9.616 2.911 1.00 9.43 H new ATOM 0 HA GLU A 51 0.334 -10.310 1.081 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -2.410 -11.493 1.710 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -1.287 -12.178 0.553 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.300 -12.715 2.361 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.746 -11.948 3.539 1.00 26.06 H new ATOM 828 N ASP A 52 -0.339 -9.513 -1.073 1.00 12.71 N ATOM 829 CA ASP A 52 -0.505 -9.020 -2.405 1.00 16.56 C ATOM 830 C ASP A 52 -1.814 -9.192 -3.096 1.00 15.83 C ATOM 831 O ASP A 52 -2.365 -8.301 -3.742 1.00 17.21 O ATOM 832 CB ASP A 52 0.647 -9.636 -3.216 1.00 21.05 C ATOM 833 CG ASP A 52 1.902 -8.834 -2.900 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.007 -8.168 -1.836 1.00 25.82 O ATOM 835 OD2 ASP A 52 2.799 -8.812 -3.784 1.00 28.37 O ATOM 0 H ASP A 52 0.608 -9.877 -0.970 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.488 -7.933 -2.330 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.785 -10.685 -2.953 1.00 21.05 H new ATOM 0 HB3 ASP A 52 0.427 -9.601 -4.283 1.00 21.05 H new ATOM 840 N GLY A 53 -2.287 -10.451 -3.077 1.00 15.00 N ATOM 841 CA GLY A 53 -3.401 -10.896 -3.854 1.00 11.77 C ATOM 842 C GLY A 53 -4.647 -11.093 -3.060 1.00 11.10 C ATOM 843 O GLY A 53 -5.596 -11.760 -3.467 1.00 11.25 O ATOM 0 H GLY A 53 -1.878 -11.186 -2.499 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.595 -10.170 -4.643 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -3.140 -11.835 -4.342 1.00 11.77 H new ATOM 847 N ARG A 54 -4.771 -10.471 -1.874 1.00 8.53 N ATOM 848 CA ARG A 54 -5.977 -10.214 -1.149 1.00 9.05 C ATOM 849 C ARG A 54 -6.507 -8.862 -1.482 1.00 8.96 C ATOM 850 O ARG A 54 -5.793 -7.981 -1.957 1.00 11.60 O ATOM 851 CB ARG A 54 -5.725 -10.296 0.366 1.00 7.97 C ATOM 852 CG ARG A 54 -5.475 -11.755 0.753 1.00 9.62 C ATOM 853 CD ARG A 54 -5.756 -12.192 2.193 1.00 12.20 C ATOM 854 NE ARG A 54 -6.115 -13.637 2.157 1.00 18.23 N ATOM 855 CZ ARG A 54 -7.353 -14.197 2.024 1.00 22.08 C ATOM 856 NH1 ARG A 54 -8.492 -13.443 2.018 1.00 23.38 N ATOM 857 NH2 ARG A 54 -7.334 -15.551 1.854 1.00 25.50 N ATOM 0 H ARG A 54 -3.952 -10.117 -1.379 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.708 -10.971 -1.435 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.866 -9.682 0.638 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.583 -9.904 0.912 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -6.078 -12.380 0.094 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.431 -11.980 0.537 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -4.880 -12.029 2.821 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -6.569 -11.605 2.621 1.00 12.20 H new ATOM 0 HE ARG A 54 -5.337 -14.291 2.243 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -8.433 -12.429 2.115 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -9.401 -13.894 1.917 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -6.445 -16.050 1.836 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -8.209 -16.064 1.745 1.00 25.50 H new ATOM 871 N THR A 55 -7.783 -8.591 -1.155 1.00 9.05 N ATOM 872 CA THR A 55 -8.436 -7.377 -1.536 1.00 9.03 C ATOM 873 C THR A 55 -8.527 -6.499 -0.336 1.00 8.15 C ATOM 874 O THR A 55 -8.451 -6.944 0.808 1.00 5.91 O ATOM 875 CB THR A 55 -9.811 -7.667 -2.060 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.672 -8.443 -1.239 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.628 -8.347 -3.427 1.00 11.71 C ATOM 0 H THR A 55 -8.372 -9.226 -0.616 1.00 9.05 H new ATOM 0 HA THR A 55 -7.867 -6.883 -2.324 1.00 9.03 H new ATOM 0 HB THR A 55 -10.329 -6.709 -2.106 1.00 11.15 H new ATOM 0 HG1 THR A 55 -11.421 -7.889 -0.934 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.605 -8.579 -3.852 1.00 11.71 H new ATOM 0 HG22 THR A 55 -9.091 -7.677 -4.098 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.059 -9.268 -3.302 1.00 11.71 H new ATOM 885 N LEU A 56 -8.681 -5.196 -0.632 1.00 6.91 N ATOM 886 CA LEU A 56 -8.794 -4.092 0.270 1.00 8.29 C ATOM 887 C LEU A 56 -9.890 -4.193 1.274 1.00 8.05 C ATOM 888 O LEU A 56 -9.810 -3.874 2.459 1.00 10.17 O ATOM 889 CB LEU A 56 -8.844 -2.701 -0.384 1.00 6.60 C ATOM 890 CG LEU A 56 -7.486 -2.227 -0.928 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.473 -1.203 -2.075 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.532 -1.768 0.188 1.00 9.85 C ATOM 0 H LEU A 56 -8.731 -4.887 -1.603 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.844 -4.181 0.797 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.567 -2.718 -1.200 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.206 -1.978 0.347 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.130 -3.145 -1.395 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.443 -0.971 -2.344 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.989 -1.619 -2.940 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.978 -0.292 -1.755 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.588 -1.444 -0.251 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.982 -0.939 0.734 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.348 -2.596 0.873 1.00 9.85 H new ATOM 904 N SER A 57 -11.038 -4.775 0.884 1.00 8.92 N ATOM 905 CA SER A 57 -12.237 -5.239 1.510 1.00 9.00 C ATOM 906 C SER A 57 -12.015 -6.353 2.476 1.00 9.44 C ATOM 907 O SER A 57 -12.383 -6.229 3.643 1.00 10.91 O ATOM 908 CB SER A 57 -13.301 -5.612 0.465 1.00 10.32 C ATOM 909 OG SER A 57 -12.803 -6.543 -0.485 1.00 13.59 O ATOM 0 H SER A 57 -11.131 -4.957 -0.115 1.00 8.92 H new ATOM 0 HA SER A 57 -12.609 -4.402 2.101 1.00 9.00 H new ATOM 0 HB2 SER A 57 -14.171 -6.035 0.967 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.636 -4.712 -0.050 1.00 10.32 H new ATOM 0 HG SER A 57 -12.360 -6.061 -1.214 1.00 13.59 H new ATOM 915 N ASP A 58 -11.263 -7.408 2.114 1.00 9.11 N ATOM 916 CA ASP A 58 -10.903 -8.520 2.937 1.00 7.91 C ATOM 917 C ASP A 58 -10.121 -8.121 4.141 1.00 9.12 C ATOM 918 O ASP A 58 -10.331 -8.556 5.273 1.00 8.61 O ATOM 919 CB ASP A 58 -10.164 -9.542 2.057 1.00 8.41 C ATOM 920 CG ASP A 58 -10.213 -10.933 2.673 1.00 11.50 C ATOM 921 OD1 ASP A 58 -11.284 -11.597 2.655 1.00 10.05 O ATOM 922 OD2 ASP A 58 -9.182 -11.334 3.275 1.00 11.70 O ATOM 0 H ASP A 58 -10.878 -7.488 1.173 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.805 -8.976 3.344 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -10.614 -9.564 1.064 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -9.126 -9.234 1.930 1.00 8.41 H new ATOM 927 N TYR A 59 -9.115 -7.237 4.021 1.00 7.97 N ATOM 928 CA TYR A 59 -8.323 -6.634 5.048 1.00 8.45 C ATOM 929 C TYR A 59 -9.025 -5.569 5.819 1.00 10.98 C ATOM 930 O TYR A 59 -8.471 -5.222 6.861 1.00 12.95 O ATOM 931 CB TYR A 59 -7.043 -6.047 4.430 1.00 7.94 C ATOM 932 CG TYR A 59 -6.061 -7.156 4.271 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.647 -7.818 5.403 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.539 -7.524 3.053 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.679 -8.793 5.359 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.569 -8.498 3.026 1.00 5.39 C ATOM 937 CZ TYR A 59 -4.101 -9.127 4.156 1.00 6.76 C ATOM 938 OH TYR A 59 -3.234 -10.240 4.143 1.00 7.63 O ATOM 0 H TYR A 59 -8.827 -6.910 3.099 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.096 -7.429 5.758 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.261 -5.589 3.465 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.635 -5.265 5.070 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.095 -7.565 6.353 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.882 -7.059 2.141 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.373 -9.295 6.265 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.154 -8.783 2.070 1.00 5.39 H new ATOM 0 HH TYR A 59 -3.514 -10.881 4.829 1.00 7.63 H new ATOM 948 N ASN A 60 -10.214 -5.066 5.444 1.00 12.38 N ATOM 949 CA ASN A 60 -10.994 -4.067 6.106 1.00 13.94 C ATOM 950 C ASN A 60 -10.386 -2.711 5.998 1.00 14.16 C ATOM 951 O ASN A 60 -10.497 -1.954 6.961 1.00 14.26 O ATOM 952 CB ASN A 60 -11.537 -4.559 7.459 1.00 19.23 C ATOM 953 CG ASN A 60 -12.419 -5.799 7.486 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.592 -5.761 7.120 1.00 25.45 O ATOM 955 ND2 ASN A 60 -11.919 -6.965 7.977 1.00 24.09 N ATOM 0 H ASN A 60 -10.672 -5.393 4.593 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.929 -3.898 5.571 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -10.683 -4.747 8.109 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.103 -3.741 7.905 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.515 -7.790 8.037 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -10.948 -7.014 8.285 1.00 24.09 H new ATOM 962 N ILE A 61 -9.766 -2.420 4.841 1.00 11.08 N ATOM 963 CA ILE A 61 -9.060 -1.198 4.615 1.00 11.78 C ATOM 964 C ILE A 61 -10.004 -0.165 4.102 1.00 13.74 C ATOM 965 O ILE A 61 -10.148 -0.064 2.885 1.00 14.60 O ATOM 966 CB ILE A 61 -7.839 -1.428 3.774 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.815 -2.125 4.685 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.216 -0.070 3.410 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.723 -2.752 3.820 1.00 11.42 C ATOM 0 H ILE A 61 -9.755 -3.052 4.041 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.667 -0.803 5.552 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.090 -1.997 2.879 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.379 -1.407 5.379 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.306 -2.891 5.285 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.328 -0.229 2.799 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -7.939 0.524 2.851 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -6.939 0.459 4.322 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.993 -3.248 4.459 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.169 -3.481 3.144 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.227 -1.974 3.239 1.00 11.42 H new ATOM 981 N GLN A 62 -10.675 0.537 5.033 1.00 13.97 N ATOM 982 CA GLN A 62 -11.712 1.462 4.695 1.00 15.52 C ATOM 983 C GLN A 62 -11.227 2.768 4.167 1.00 13.94 C ATOM 984 O GLN A 62 -10.024 2.939 3.975 1.00 12.15 O ATOM 985 CB GLN A 62 -12.646 1.594 5.910 1.00 19.53 C ATOM 986 CG GLN A 62 -13.251 0.335 6.535 1.00 26.38 C ATOM 987 CD GLN A 62 -14.353 -0.311 5.708 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.553 -0.049 5.783 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.876 -1.097 4.706 1.00 32.71 N ATOM 0 H GLN A 62 -10.495 0.462 6.034 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.271 1.064 3.848 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.093 2.114 6.692 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.472 2.243 5.618 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.457 -0.395 6.693 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.651 0.588 7.517 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -12.879 -1.308 4.654 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.515 -1.476 4.007 1.00 32.71 H new ATOM 998 N LYS A 63 -12.116 3.728 3.853 1.00 11.73 N ATOM 999 CA LYS A 63 -11.802 5.015 3.314 1.00 11.97 C ATOM 1000 C LYS A 63 -11.178 5.878 4.356 1.00 10.41 C ATOM 1001 O LYS A 63 -11.572 5.773 5.517 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.086 5.673 2.781 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.261 5.790 3.754 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.584 6.190 3.097 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.840 5.800 3.877 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.969 6.463 5.194 1.00 25.97 N ATOM 0 H LYS A 63 -13.119 3.596 3.985 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.090 4.895 2.497 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.834 6.674 2.432 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.421 5.107 1.912 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.395 4.834 4.261 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.012 6.525 4.520 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.587 7.270 2.951 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.633 5.734 2.108 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.717 6.040 3.275 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.841 4.720 4.025 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.844 6.146 5.658 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.153 6.215 5.789 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.001 7.494 5.062 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.097 6.602 4.015 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.420 7.382 5.004 1.00 10.94 C ATOM 1022 C GLU A 64 -8.860 6.544 6.102 1.00 9.74 C ATOM 1023 O GLU A 64 -8.845 6.921 7.273 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.138 8.631 5.542 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.553 9.682 4.511 1.00 24.16 C ATOM 1026 CD GLU A 64 -11.726 10.472 5.073 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.313 10.055 6.108 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -12.094 11.392 4.296 1.00 32.61 O ATOM 0 H GLU A 64 -9.699 6.648 3.077 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.599 7.812 4.430 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.031 8.307 6.076 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.486 9.110 6.273 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -9.718 10.348 4.291 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -10.834 9.203 3.573 1.00 24.16 H new ATOM 1035 N SER A 65 -8.417 5.352 5.664 1.00 6.85 N ATOM 1036 CA SER A 65 -7.688 4.378 6.415 1.00 6.90 C ATOM 1037 C SER A 65 -6.259 4.388 5.992 1.00 4.72 C ATOM 1038 O SER A 65 -5.928 4.820 4.889 1.00 3.91 O ATOM 1039 CB SER A 65 -8.252 2.951 6.517 1.00 7.28 C ATOM 1040 OG SER A 65 -8.134 2.371 7.808 1.00 10.56 O ATOM 0 H SER A 65 -8.583 5.046 4.705 1.00 6.85 H new ATOM 0 HA SER A 65 -7.802 4.711 7.447 1.00 6.90 H new ATOM 0 HB2 SER A 65 -9.304 2.967 6.232 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.736 2.316 5.797 1.00 7.28 H new ATOM 0 HG SER A 65 -8.514 1.468 7.797 1.00 10.56 H new ATOM 1046 N THR A 66 -5.344 4.107 6.937 1.00 4.48 N ATOM 1047 CA THR A 66 -3.993 4.551 6.785 1.00 3.80 C ATOM 1048 C THR A 66 -3.014 3.429 6.826 1.00 4.60 C ATOM 1049 O THR A 66 -2.887 2.644 7.764 1.00 5.33 O ATOM 1050 CB THR A 66 -3.504 5.541 7.800 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.353 6.680 7.818 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.097 6.072 7.480 1.00 3.40 C ATOM 0 H THR A 66 -5.534 3.582 7.791 1.00 4.48 H new ATOM 0 HA THR A 66 -4.039 5.036 5.810 1.00 3.80 H new ATOM 0 HB THR A 66 -3.495 5.010 8.752 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.027 7.320 8.484 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.794 6.784 8.247 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.391 5.242 7.457 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.107 6.567 6.509 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.256 3.288 5.723 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.267 2.308 5.399 1.00 3.85 C ATOM 1062 C LEU A 67 0.097 2.878 5.593 1.00 3.80 C ATOM 1063 O LEU A 67 0.385 4.028 5.267 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.281 1.790 3.952 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.599 1.102 3.560 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.440 0.603 2.113 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.065 -0.035 4.485 1.00 8.12 C ATOM 0 H LEU A 67 -2.355 3.955 4.958 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.510 1.478 6.063 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.100 2.624 3.274 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.459 1.086 3.818 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.391 1.844 3.661 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.357 0.107 1.796 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -2.240 1.449 1.456 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.610 -0.101 2.060 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.003 -0.446 4.112 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.309 -0.819 4.507 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.214 0.353 5.492 1.00 8.12 H new ATOM 1079 N HIS A 68 1.022 2.210 6.305 1.00 2.94 N ATOM 1080 CA HIS A 68 2.305 2.750 6.630 1.00 4.17 C ATOM 1081 C HIS A 68 3.250 2.092 5.684 1.00 5.32 C ATOM 1082 O HIS A 68 3.480 0.888 5.792 1.00 7.70 O ATOM 1083 CB HIS A 68 2.558 2.490 8.125 1.00 5.57 C ATOM 1084 CG HIS A 68 1.339 3.005 8.830 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.158 2.301 8.952 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.033 4.167 9.467 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.755 3.045 9.632 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.240 4.204 9.997 1.00 16.30 N ATOM 0 H HIS A 68 0.873 1.267 6.665 1.00 2.94 H new ATOM 0 HA HIS A 68 2.413 3.828 6.510 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.705 1.428 8.320 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.456 3.004 8.467 1.00 5.57 H new ATOM 0 HD1 HIS A 68 -0.006 1.363 8.587 1.00 13.74 H new ATOM 0 HD2 HIS A 68 1.727 4.990 9.551 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.766 2.730 9.845 1.00 14.75 H new ATOM 1096 N LEU A 69 3.706 2.812 4.644 1.00 5.29 N ATOM 1097 CA LEU A 69 4.727 2.267 3.804 1.00 3.97 C ATOM 1098 C LEU A 69 6.005 2.483 4.540 1.00 5.07 C ATOM 1099 O LEU A 69 6.422 3.624 4.726 1.00 4.34 O ATOM 1100 CB LEU A 69 4.827 2.979 2.445 1.00 6.08 C ATOM 1101 CG LEU A 69 6.076 2.757 1.575 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.222 1.270 1.207 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.130 3.550 0.258 1.00 6.87 C ATOM 0 H LEU A 69 3.380 3.744 4.389 1.00 5.29 H new ATOM 0 HA LEU A 69 4.506 1.220 3.595 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.959 2.685 1.855 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.740 4.050 2.628 1.00 6.08 H new ATOM 0 HG LEU A 69 6.887 3.122 2.205 1.00 7.37 H new ATOM 0 HD11 LEU A 69 7.111 1.133 0.592 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.316 0.677 2.117 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.343 0.945 0.651 1.00 9.96 H new ATOM 0 HD21 LEU A 69 7.053 3.314 -0.271 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.276 3.281 -0.364 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.098 4.618 0.475 1.00 6.87 H new ATOM 1115 N VAL A 70 6.654 1.342 4.833 1.00 4.29 N ATOM 1116 CA VAL A 70 7.979 1.237 5.361 1.00 6.26 C ATOM 1117 C VAL A 70 8.849 0.612 4.325 1.00 9.22 C ATOM 1118 O VAL A 70 8.397 -0.189 3.508 1.00 9.36 O ATOM 1119 CB VAL A 70 8.011 0.397 6.604 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.455 0.103 7.044 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.321 1.199 7.720 1.00 8.54 C ATOM 0 H VAL A 70 6.222 0.429 4.691 1.00 4.29 H new ATOM 0 HA VAL A 70 8.333 2.235 5.621 1.00 6.26 H new ATOM 0 HB VAL A 70 7.511 -0.552 6.408 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.443 -0.507 7.947 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.975 -0.433 6.250 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.972 1.041 7.247 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.325 0.618 8.642 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.856 2.135 7.879 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.292 1.413 7.431 1.00 8.54 H new ATOM 1131 N LEU A 71 10.095 1.108 4.216 1.00 12.71 N ATOM 1132 CA LEU A 71 11.017 0.532 3.287 1.00 16.06 C ATOM 1133 C LEU A 71 11.917 -0.479 3.911 1.00 18.09 C ATOM 1134 O LEU A 71 12.177 -0.392 5.109 1.00 19.26 O ATOM 1135 CB LEU A 71 11.916 1.642 2.718 1.00 17.10 C ATOM 1136 CG LEU A 71 11.221 2.617 1.753 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.109 3.823 1.403 1.00 19.57 C ATOM 1138 CD2 LEU A 71 10.640 1.894 0.526 1.00 17.51 C ATOM 0 H LEU A 71 10.459 1.891 4.759 1.00 12.71 H new ATOM 0 HA LEU A 71 10.419 0.041 2.519 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.332 2.212 3.549 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.755 1.178 2.199 1.00 17.10 H new ATOM 0 HG LEU A 71 10.363 3.038 2.277 1.00 19.37 H new ATOM 0 HD11 LEU A 71 11.574 4.482 0.719 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.357 4.369 2.313 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.026 3.474 0.928 1.00 19.57 H new ATOM 0 HD21 LEU A 71 10.158 2.619 -0.129 1.00 17.51 H new ATOM 0 HD22 LEU A 71 11.443 1.393 -0.015 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.907 1.156 0.852 1.00 17.51 H new