USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 6 LYS NZ :NH3+ -172:sc= 0.598 (180deg=-0.25) USER MOD Set 1.2: A 12 THR OG1 : rot 156:sc= 0.608 USER MOD Single : A 1 MET CE :methyl 137:sc=-0.00689 (180deg=-0.106) USER MOD Single : A 1 MET N :NH3+ -169:sc= 2.26 (180deg=2.18) USER MOD Single : A 2 GLN : amide:sc= 0.058 X(o=0.058,f=-0.31) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0337 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -141:sc= 1.06 (180deg=0.227) USER MOD Single : A 14 THR OG1 : rot -80:sc= 0.429 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0671 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= 2.36 (180deg=2.32) USER MOD Single : A 29 LYS NZ :NH3+ -175:sc= 1.25 (180deg=1.2) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0987 K(o=-0.099,f=-3!) USER MOD Single : A 41 GLN : amide:sc= 0.995 K(o=0.99,f=-5!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0559 K(o=-0.056,f=-3!) USER MOD Single : A 55 THR OG1 : rot -59:sc= 1.25 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 120:sc= 0.117 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0429 K(o=-0.043,f=-0.67) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -152:sc= 0.0313 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.202 K(o=-0.2,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.354 -6.987 -5.002 1.00 9.67 N ATOM 2 CA MET A 1 11.464 -7.381 -3.604 1.00 10.38 C ATOM 3 C MET A 1 10.118 -7.762 -3.059 1.00 9.62 C ATOM 4 O MET A 1 9.094 -7.319 -3.576 1.00 9.62 O ATOM 5 CB MET A 1 12.149 -6.257 -2.784 1.00 13.77 C ATOM 6 CG MET A 1 11.249 -5.154 -2.267 1.00 16.29 C ATOM 7 SD MET A 1 12.285 -3.882 -1.552 1.00 17.17 S ATOM 8 CE MET A 1 10.814 -2.887 -1.411 1.00 16.11 C ATOM 0 H1 MET A 1 12.305 -6.907 -5.416 1.00 9.67 H new ATOM 0 H2 MET A 1 10.809 -7.703 -5.523 1.00 9.67 H new ATOM 0 H3 MET A 1 10.870 -6.069 -5.067 1.00 9.67 H new ATOM 0 HA MET A 1 12.096 -8.265 -3.523 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.652 -6.714 -1.932 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.922 -5.804 -3.405 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.646 -4.743 -3.077 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.557 -5.545 -1.521 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.801 -2.392 -0.440 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.805 -2.136 -2.201 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.934 -3.523 -1.505 1.00 16.11 H new ATOM 20 N GLN A 2 10.110 -8.539 -1.970 1.00 9.27 N ATOM 21 CA GLN A 2 8.878 -8.915 -1.344 1.00 9.07 C ATOM 22 C GLN A 2 8.478 -7.868 -0.255 1.00 8.72 C ATOM 23 O GLN A 2 9.348 -7.539 0.543 1.00 8.22 O ATOM 24 CB GLN A 2 9.111 -10.265 -0.511 1.00 14.46 C ATOM 25 CG GLN A 2 9.509 -11.406 -1.469 1.00 17.01 C ATOM 26 CD GLN A 2 8.330 -11.899 -2.322 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.583 -12.837 -1.933 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.193 -11.428 -3.590 1.00 19.49 N ATOM 0 H GLN A 2 10.948 -8.908 -1.520 1.00 9.27 H new ATOM 0 HA GLN A 2 8.125 -9.006 -2.127 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.892 -10.114 0.234 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.203 -10.531 0.029 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.309 -11.062 -2.125 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.907 -12.239 -0.890 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.790 -10.669 -3.920 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.493 -11.833 -4.212 1.00 19.49 H new ATOM 37 N ILE A 3 7.195 -7.416 -0.188 1.00 5.87 N ATOM 38 CA ILE A 3 6.579 -6.603 0.873 1.00 5.07 C ATOM 39 C ILE A 3 5.343 -7.397 1.273 1.00 4.01 C ATOM 40 O ILE A 3 4.782 -8.184 0.470 1.00 4.61 O ATOM 41 CB ILE A 3 6.264 -5.167 0.509 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.320 -4.894 -0.689 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.557 -4.318 0.362 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.888 -3.410 -0.849 1.00 10.83 C ATOM 0 H ILE A 3 6.527 -7.630 -0.929 1.00 5.87 H new ATOM 0 HA ILE A 3 7.284 -6.456 1.692 1.00 5.07 H new ATOM 0 HB ILE A 3 5.672 -4.857 1.370 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.816 -5.215 -1.605 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.427 -5.509 -0.578 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.292 -3.294 0.100 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.104 -4.322 1.305 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.184 -4.742 -0.423 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.229 -3.314 -1.712 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.360 -3.086 0.048 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.771 -2.788 -0.995 1.00 10.83 H new ATOM 56 N PHE A 4 4.870 -7.200 2.504 1.00 4.55 N ATOM 57 CA PHE A 4 3.668 -7.801 2.998 1.00 4.68 C ATOM 58 C PHE A 4 2.667 -6.694 3.249 1.00 5.30 C ATOM 59 O PHE A 4 3.003 -5.567 3.544 1.00 5.58 O ATOM 60 CB PHE A 4 3.873 -8.644 4.329 1.00 4.83 C ATOM 61 CG PHE A 4 4.978 -9.712 4.259 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.834 -10.743 3.360 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.147 -9.597 5.024 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.863 -11.669 3.275 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.142 -10.558 4.922 1.00 10.61 C ATOM 66 CZ PHE A 4 6.974 -11.600 4.089 1.00 8.90 C ATOM 0 H PHE A 4 5.335 -6.602 3.187 1.00 4.55 H new ATOM 0 HA PHE A 4 3.318 -8.509 2.247 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.103 -7.958 5.144 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.932 -9.133 4.580 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.952 -10.828 2.743 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.273 -8.759 5.694 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.792 -12.467 2.551 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.045 -10.470 5.507 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.713 -12.387 4.057 1.00 8.90 H new ATOM 76 N VAL A 5 1.376 -7.072 3.086 1.00 4.44 N ATOM 77 CA VAL A 5 0.273 -6.176 3.276 1.00 3.87 C ATOM 78 C VAL A 5 -0.713 -6.838 4.188 1.00 4.93 C ATOM 79 O VAL A 5 -1.037 -7.999 4.024 1.00 6.84 O ATOM 80 CB VAL A 5 -0.364 -5.796 1.894 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.774 -5.172 1.888 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.633 -4.795 1.252 1.00 9.13 C ATOM 0 H VAL A 5 1.098 -8.016 2.818 1.00 4.44 H new ATOM 0 HA VAL A 5 0.607 -5.244 3.733 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.519 -6.732 1.357 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.076 -4.965 0.861 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.481 -5.866 2.342 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.763 -4.242 2.457 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.257 -4.481 0.278 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.740 -3.924 1.898 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.603 -5.276 1.128 1.00 9.13 H new ATOM 92 N LYS A 6 -1.297 -6.117 5.158 1.00 6.04 N ATOM 93 CA LYS A 6 -2.261 -6.607 6.122 1.00 6.12 C ATOM 94 C LYS A 6 -3.582 -5.848 6.061 1.00 6.57 C ATOM 95 O LYS A 6 -3.640 -4.631 6.045 1.00 5.76 O ATOM 96 CB LYS A 6 -1.682 -6.572 7.459 1.00 7.45 C ATOM 97 CG LYS A 6 -0.732 -7.754 7.730 1.00 11.12 C ATOM 98 CD LYS A 6 -0.455 -7.849 9.269 1.00 14.54 C ATOM 99 CE LYS A 6 0.523 -8.957 9.517 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.133 -10.300 9.225 1.00 20.55 N ATOM 0 H LYS A 6 -1.090 -5.127 5.287 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.497 -7.640 5.867 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.137 -5.637 7.590 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.484 -6.580 8.197 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.175 -8.682 7.370 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.203 -7.616 7.188 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.057 -6.904 9.640 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.383 -8.037 9.808 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.402 -8.826 8.886 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.866 -8.927 10.551 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.500 -11.068 9.526 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.031 -10.368 9.745 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.316 -10.382 8.205 1.00 20.55 H new ATOM 114 N THR A 7 -4.695 -6.594 6.080 1.00 7.41 N ATOM 115 CA THR A 7 -6.008 -6.055 5.733 1.00 7.48 C ATOM 116 C THR A 7 -6.983 -6.079 6.939 1.00 8.75 C ATOM 117 O THR A 7 -6.686 -6.752 7.966 1.00 8.58 O ATOM 118 CB THR A 7 -6.723 -6.689 4.552 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.427 -7.917 4.849 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.643 -7.051 3.484 1.00 9.17 C ATOM 0 H THR A 7 -4.706 -7.581 6.335 1.00 7.41 H new ATOM 0 HA THR A 7 -5.754 -5.039 5.432 1.00 7.48 H new ATOM 0 HB THR A 7 -7.465 -5.961 4.224 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.857 -8.252 4.035 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.125 -7.510 2.620 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.123 -6.146 3.171 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.926 -7.751 3.914 1.00 9.17 H new ATOM 128 N LEU A 8 -8.073 -5.294 6.864 1.00 9.84 N ATOM 129 CA LEU A 8 -9.093 -5.072 7.835 1.00 14.15 C ATOM 130 C LEU A 8 -9.876 -6.331 8.223 1.00 17.37 C ATOM 131 O LEU A 8 -10.354 -6.512 9.345 1.00 17.01 O ATOM 132 CB LEU A 8 -10.117 -3.987 7.362 1.00 16.63 C ATOM 133 CG LEU A 8 -9.580 -2.683 6.834 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.792 -1.811 6.262 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.822 -1.847 7.893 1.00 18.59 C ATOM 0 H LEU A 8 -8.255 -4.753 6.019 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.550 -4.729 8.716 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.737 -4.431 6.583 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.774 -3.761 8.202 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.861 -2.936 6.055 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.410 -0.865 5.878 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.285 -2.357 5.458 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.508 -1.616 7.060 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.465 -0.923 7.439 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.493 -1.610 8.718 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.973 -2.419 8.268 1.00 18.59 H new ATOM 147 N THR A 9 -9.909 -7.412 7.334 1.00 18.33 N ATOM 148 CA THR A 9 -10.574 -8.715 7.571 1.00 19.24 C ATOM 149 C THR A 9 -9.560 -9.786 7.853 1.00 19.48 C ATOM 150 O THR A 9 -9.760 -10.993 7.720 1.00 23.14 O ATOM 151 CB THR A 9 -11.587 -9.122 6.495 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.042 -9.107 5.202 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.781 -8.065 6.375 1.00 19.70 C ATOM 0 H THR A 9 -9.455 -7.369 6.422 1.00 18.33 H new ATOM 0 HA THR A 9 -11.187 -8.583 8.463 1.00 19.24 H new ATOM 0 HB THR A 9 -11.908 -10.116 6.807 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.727 -9.375 4.555 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.478 -8.389 5.602 1.00 19.70 H new ATOM 0 HG22 THR A 9 -13.304 -7.997 7.329 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.377 -7.088 6.112 1.00 19.70 H new ATOM 161 N GLY A 10 -8.352 -9.358 8.235 1.00 19.43 N ATOM 162 CA GLY A 10 -7.329 -10.330 8.661 1.00 18.74 C ATOM 163 C GLY A 10 -6.302 -10.852 7.692 1.00 17.62 C ATOM 164 O GLY A 10 -5.303 -11.553 8.026 1.00 19.74 O ATOM 0 H GLY A 10 -8.061 -8.381 8.260 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.784 -9.877 9.490 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.858 -11.195 9.062 1.00 18.74 H new ATOM 168 N LYS A 11 -6.431 -10.568 6.384 1.00 13.56 N ATOM 169 CA LYS A 11 -5.705 -11.220 5.330 1.00 11.91 C ATOM 170 C LYS A 11 -4.216 -10.689 5.221 1.00 10.18 C ATOM 171 O LYS A 11 -3.934 -9.550 5.519 1.00 9.10 O ATOM 172 CB LYS A 11 -6.372 -10.996 3.955 1.00 13.43 C ATOM 173 CG LYS A 11 -6.021 -12.161 3.010 1.00 16.69 C ATOM 174 CD LYS A 11 -6.655 -11.965 1.600 1.00 17.92 C ATOM 175 CE LYS A 11 -8.166 -12.129 1.429 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.571 -11.799 0.049 1.00 21.93 N ATOM 0 H LYS A 11 -7.070 -9.851 6.042 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.708 -12.280 5.585 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.453 -10.924 4.072 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.034 -10.053 3.526 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.938 -12.240 2.915 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.372 -13.099 3.441 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.394 -10.963 1.260 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.170 -12.668 0.922 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.455 -13.154 1.663 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.690 -11.481 2.132 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.474 -11.284 0.066 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.842 -11.205 -0.394 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.683 -12.676 -0.499 1.00 21.93 H new ATOM 190 N THR A 12 -3.270 -11.463 4.818 1.00 9.63 N ATOM 191 CA THR A 12 -1.917 -11.028 4.561 1.00 9.85 C ATOM 192 C THR A 12 -1.656 -11.323 3.109 1.00 11.66 C ATOM 193 O THR A 12 -2.054 -12.361 2.597 1.00 12.33 O ATOM 194 CB THR A 12 -0.911 -11.693 5.446 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.239 -11.338 6.780 1.00 10.91 O ATOM 196 CG2 THR A 12 0.502 -11.190 5.102 1.00 9.63 C ATOM 0 H THR A 12 -3.410 -12.459 4.648 1.00 9.63 H new ATOM 0 HA THR A 12 -1.815 -9.965 4.782 1.00 9.85 H new ATOM 0 HB THR A 12 -0.926 -12.775 5.314 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.886 -12.015 7.395 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.230 -11.678 5.750 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.728 -11.424 4.062 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.550 -10.111 5.250 1.00 9.63 H new ATOM 204 N ILE A 13 -1.055 -10.331 2.404 1.00 10.42 N ATOM 205 CA ILE A 13 -0.820 -10.427 1.022 1.00 11.84 C ATOM 206 C ILE A 13 0.668 -10.314 0.799 1.00 10.55 C ATOM 207 O ILE A 13 1.191 -9.289 1.137 1.00 11.92 O ATOM 208 CB ILE A 13 -1.539 -9.318 0.228 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.048 -9.291 0.587 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.402 -9.486 -1.285 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.758 -8.094 -0.113 1.00 16.46 C ATOM 0 H ILE A 13 -0.735 -9.457 2.821 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.210 -11.381 0.667 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.058 -8.381 0.509 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.516 -10.227 0.282 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.169 -9.211 1.667 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -1.928 -8.676 -1.790 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.348 -9.461 -1.560 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.832 -10.441 -1.585 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.815 -8.093 0.152 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.301 -7.159 0.213 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.655 -8.191 -1.194 1.00 16.46 H new ATOM 223 N THR A 14 1.331 -11.248 0.061 1.00 9.39 N ATOM 224 CA THR A 14 2.718 -11.033 -0.217 1.00 9.63 C ATOM 225 C THR A 14 2.887 -10.459 -1.593 1.00 11.20 C ATOM 226 O THR A 14 2.670 -11.076 -2.590 1.00 11.63 O ATOM 227 CB THR A 14 3.578 -12.275 -0.193 1.00 10.38 C ATOM 228 OG1 THR A 14 3.467 -12.865 1.089 1.00 16.30 O ATOM 229 CG2 THR A 14 5.046 -11.883 -0.274 1.00 11.66 C ATOM 0 H THR A 14 0.926 -12.103 -0.320 1.00 9.39 H new ATOM 0 HA THR A 14 3.043 -10.366 0.582 1.00 9.63 H new ATOM 0 HB THR A 14 3.268 -12.924 -1.012 1.00 10.38 H new ATOM 0 HG1 THR A 14 4.051 -12.393 1.718 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.664 -12.781 -0.256 1.00 11.66 H new ATOM 0 HG22 THR A 14 5.226 -11.337 -1.200 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.301 -11.250 0.576 1.00 11.66 H new ATOM 237 N LEU A 15 3.401 -9.227 -1.695 1.00 8.29 N ATOM 238 CA LEU A 15 3.576 -8.560 -2.959 1.00 9.03 C ATOM 239 C LEU A 15 4.996 -8.355 -3.446 1.00 8.59 C ATOM 240 O LEU A 15 5.864 -7.764 -2.801 1.00 7.79 O ATOM 241 CB LEU A 15 2.952 -7.114 -2.715 1.00 11.08 C ATOM 242 CG LEU A 15 1.434 -7.046 -2.348 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.979 -5.642 -2.118 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.609 -7.663 -3.468 1.00 15.27 C ATOM 0 H LEU A 15 3.703 -8.676 -0.891 1.00 8.29 H new ATOM 0 HA LEU A 15 3.118 -9.186 -3.725 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.515 -6.633 -1.915 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.109 -6.521 -3.616 1.00 11.08 H new ATOM 0 HG LEU A 15 1.293 -7.603 -1.422 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.081 -5.640 -1.866 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.548 -5.205 -1.298 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.138 -5.055 -3.023 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.449 -7.614 -3.210 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.782 -7.113 -4.393 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.902 -8.704 -3.604 1.00 15.27 H new ATOM 256 N GLU A 16 5.285 -8.787 -4.658 1.00 11.04 N ATOM 257 CA GLU A 16 6.512 -8.520 -5.369 1.00 11.50 C ATOM 258 C GLU A 16 6.519 -7.181 -6.046 1.00 10.13 C ATOM 259 O GLU A 16 5.650 -6.851 -6.883 1.00 9.83 O ATOM 260 CB GLU A 16 6.767 -9.752 -6.371 1.00 17.22 C ATOM 261 CG GLU A 16 7.967 -9.559 -7.386 1.00 23.33 C ATOM 262 CD GLU A 16 9.274 -9.420 -6.607 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.718 -10.285 -5.784 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.978 -8.402 -6.862 1.00 28.86 O ATOM 0 H GLU A 16 4.636 -9.361 -5.196 1.00 11.04 H new ATOM 0 HA GLU A 16 7.342 -8.449 -4.666 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.953 -10.648 -5.779 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.855 -9.930 -6.941 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.024 -10.410 -8.065 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.800 -8.673 -7.999 1.00 23.33 H new ATOM 271 N VAL A 17 7.518 -6.305 -5.675 1.00 8.99 N ATOM 272 CA VAL A 17 7.529 -4.903 -6.069 1.00 8.85 C ATOM 273 C VAL A 17 8.952 -4.481 -6.426 1.00 8.04 C ATOM 274 O VAL A 17 9.950 -5.176 -6.162 1.00 8.99 O ATOM 275 CB VAL A 17 6.927 -4.056 -5.029 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.455 -4.312 -4.822 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.749 -4.177 -3.692 1.00 10.54 C ATOM 0 H VAL A 17 8.316 -6.577 -5.101 1.00 8.99 H new ATOM 0 HA VAL A 17 6.913 -4.771 -6.959 1.00 8.85 H new ATOM 0 HB VAL A 17 6.982 -3.025 -5.379 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.077 -3.652 -4.041 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.918 -4.119 -5.751 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.304 -5.350 -4.525 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.295 -3.546 -2.928 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.746 -5.214 -3.356 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.776 -3.855 -3.866 1.00 10.54 H new ATOM 287 N GLU A 18 9.081 -3.296 -7.022 1.00 7.29 N ATOM 288 CA GLU A 18 10.334 -2.695 -7.199 1.00 7.08 C ATOM 289 C GLU A 18 10.449 -1.437 -6.313 1.00 6.45 C ATOM 290 O GLU A 18 9.450 -0.732 -6.144 1.00 5.28 O ATOM 291 CB GLU A 18 10.580 -2.239 -8.723 1.00 10.28 C ATOM 292 CG GLU A 18 10.643 -3.430 -9.677 1.00 12.65 C ATOM 293 CD GLU A 18 11.957 -4.142 -9.560 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.978 -3.663 -10.086 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.901 -5.231 -8.965 1.00 18.17 O ATOM 0 H GLU A 18 8.298 -2.752 -7.384 1.00 7.29 H new ATOM 0 HA GLU A 18 11.078 -3.442 -6.924 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.779 -1.568 -9.034 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.511 -1.675 -8.786 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.830 -4.121 -9.456 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.501 -3.088 -10.702 1.00 12.65 H new ATOM 302 N PRO A 19 11.627 -1.112 -5.764 1.00 7.24 N ATOM 303 CA PRO A 19 11.872 -0.011 -4.887 1.00 7.07 C ATOM 304 C PRO A 19 11.482 1.367 -5.482 1.00 6.65 C ATOM 305 O PRO A 19 11.032 2.245 -4.719 1.00 6.37 O ATOM 306 CB PRO A 19 13.351 -0.024 -4.516 1.00 7.61 C ATOM 307 CG PRO A 19 13.707 -1.517 -4.512 1.00 8.16 C ATOM 308 CD PRO A 19 12.806 -2.112 -5.653 1.00 7.49 C ATOM 0 HA PRO A 19 11.236 -0.138 -4.011 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.951 0.530 -5.238 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.524 0.432 -3.541 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.766 -1.678 -4.712 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.491 -1.978 -3.548 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.353 -2.190 -6.593 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.457 -3.114 -5.404 1.00 7.49 H new ATOM 316 N SER A 20 11.595 1.561 -6.782 1.00 6.80 N ATOM 317 CA SER A 20 11.312 2.850 -7.453 1.00 6.28 C ATOM 318 C SER A 20 9.823 2.847 -7.926 1.00 8.45 C ATOM 319 O SER A 20 9.429 3.694 -8.754 1.00 7.26 O ATOM 320 CB SER A 20 12.332 3.203 -8.629 1.00 8.57 C ATOM 321 OG SER A 20 12.234 2.369 -9.764 1.00 11.13 O ATOM 0 H SER A 20 11.889 0.827 -7.426 1.00 6.80 H new ATOM 0 HA SER A 20 11.463 3.652 -6.731 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.166 4.235 -8.938 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.348 3.146 -8.240 1.00 8.57 H new ATOM 0 HG SER A 20 12.889 2.652 -10.436 1.00 11.13 H new ATOM 327 N ASP A 21 9.022 1.801 -7.542 1.00 7.50 N ATOM 328 CA ASP A 21 7.587 1.899 -7.766 1.00 7.70 C ATOM 329 C ASP A 21 6.921 2.965 -6.899 1.00 7.08 C ATOM 330 O ASP A 21 7.181 3.053 -5.687 1.00 8.11 O ATOM 331 CB ASP A 21 6.867 0.621 -7.514 1.00 11.00 C ATOM 332 CG ASP A 21 7.209 -0.496 -8.477 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.814 -0.194 -9.569 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.996 -1.698 -8.119 1.00 14.36 O ATOM 0 H ASP A 21 9.345 0.939 -7.103 1.00 7.50 H new ATOM 0 HA ASP A 21 7.509 2.168 -8.819 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.088 0.289 -6.500 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.794 0.808 -7.562 1.00 11.00 H new ATOM 339 N THR A 22 6.002 3.792 -7.509 1.00 5.37 N ATOM 340 CA THR A 22 5.013 4.608 -6.758 1.00 6.01 C ATOM 341 C THR A 22 4.071 3.825 -5.793 1.00 8.01 C ATOM 342 O THR A 22 3.793 2.678 -5.986 1.00 8.11 O ATOM 343 CB THR A 22 4.172 5.522 -7.652 1.00 8.92 C ATOM 344 OG1 THR A 22 3.205 4.808 -8.460 1.00 10.22 O ATOM 345 CG2 THR A 22 5.090 6.486 -8.470 1.00 9.65 C ATOM 0 H THR A 22 5.937 3.901 -8.521 1.00 5.37 H new ATOM 0 HA THR A 22 5.665 5.214 -6.129 1.00 6.01 H new ATOM 0 HB THR A 22 3.557 6.142 -7.000 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.700 5.446 -9.006 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.474 7.128 -9.100 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.673 7.101 -7.785 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.764 5.902 -9.097 1.00 9.65 H new ATOM 353 N ILE A 23 3.491 4.524 -4.763 1.00 8.32 N ATOM 354 CA ILE A 23 2.464 3.976 -3.911 1.00 9.92 C ATOM 355 C ILE A 23 1.196 3.740 -4.680 1.00 10.01 C ATOM 356 O ILE A 23 0.506 2.740 -4.460 1.00 8.71 O ATOM 357 CB ILE A 23 2.062 4.903 -2.709 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.246 5.523 -1.930 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.050 4.221 -1.720 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.337 4.581 -1.493 1.00 12.30 C ATOM 0 H ILE A 23 3.747 5.483 -4.528 1.00 8.32 H new ATOM 0 HA ILE A 23 2.904 3.055 -3.529 1.00 9.92 H new ATOM 0 HB ILE A 23 1.558 5.736 -3.200 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.694 6.297 -2.553 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.848 6.017 -1.044 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.811 4.911 -0.911 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.138 3.960 -2.256 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.499 3.318 -1.306 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.106 5.138 -0.958 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.918 3.819 -0.836 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.777 4.103 -2.368 1.00 12.30 H new ATOM 372 N GLU A 24 0.888 4.565 -5.691 1.00 9.54 N ATOM 373 CA GLU A 24 -0.279 4.384 -6.559 1.00 11.81 C ATOM 374 C GLU A 24 -0.254 3.010 -7.299 1.00 11.14 C ATOM 375 O GLU A 24 -1.294 2.293 -7.334 1.00 10.62 O ATOM 376 CB GLU A 24 -0.403 5.580 -7.483 1.00 19.24 C ATOM 377 CG GLU A 24 -1.517 5.377 -8.531 1.00 27.76 C ATOM 378 CD GLU A 24 -1.597 6.565 -9.518 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.645 6.967 -10.216 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.746 6.988 -9.655 1.00 34.80 O ATOM 0 H GLU A 24 1.448 5.383 -5.929 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.183 4.345 -5.951 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.614 6.474 -6.896 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.547 5.749 -7.990 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.333 4.456 -9.084 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.475 5.259 -8.025 1.00 27.76 H new ATOM 387 N ASN A 25 0.864 2.632 -7.829 1.00 9.43 N ATOM 388 CA ASN A 25 1.244 1.330 -8.429 1.00 10.96 C ATOM 389 C ASN A 25 1.102 0.209 -7.428 1.00 9.68 C ATOM 390 O ASN A 25 0.553 -0.841 -7.759 1.00 9.33 O ATOM 391 CB ASN A 25 2.664 1.432 -9.089 1.00 16.78 C ATOM 392 CG ASN A 25 3.040 0.231 -9.919 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.272 -0.881 -9.412 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.067 0.391 -11.278 1.00 24.70 N ATOM 0 H ASN A 25 1.647 3.285 -7.872 1.00 9.43 H new ATOM 0 HA ASN A 25 0.553 1.081 -9.235 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.698 2.321 -9.718 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.409 1.567 -8.305 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.278 -0.404 -11.881 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.876 1.305 -11.688 1.00 24.70 H new ATOM 401 N VAL A 26 1.524 0.448 -6.181 1.00 6.52 N ATOM 402 CA VAL A 26 1.295 -0.535 -5.149 1.00 5.53 C ATOM 403 C VAL A 26 -0.156 -0.776 -4.950 1.00 4.42 C ATOM 404 O VAL A 26 -0.637 -1.891 -4.970 1.00 3.40 O ATOM 405 CB VAL A 26 2.110 -0.268 -3.852 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.812 -1.264 -2.733 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.633 -0.407 -4.237 1.00 8.12 C ATOM 0 H VAL A 26 2.011 1.292 -5.880 1.00 6.52 H new ATOM 0 HA VAL A 26 1.701 -1.485 -5.497 1.00 5.53 H new ATOM 0 HB VAL A 26 1.843 0.720 -3.477 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.414 -1.019 -1.858 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.755 -1.212 -2.472 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.054 -2.272 -3.069 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.249 -0.228 -3.356 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.823 -1.412 -4.614 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.881 0.322 -5.008 1.00 8.12 H new ATOM 417 N LYS A 27 -0.965 0.269 -4.814 1.00 2.64 N ATOM 418 CA LYS A 27 -2.463 0.269 -4.673 1.00 4.14 C ATOM 419 C LYS A 27 -3.212 -0.343 -5.901 1.00 5.58 C ATOM 420 O LYS A 27 -4.244 -0.994 -5.758 1.00 4.11 O ATOM 421 CB LYS A 27 -3.033 1.632 -4.396 1.00 3.97 C ATOM 422 CG LYS A 27 -2.732 2.058 -2.942 1.00 7.45 C ATOM 423 CD LYS A 27 -3.548 3.310 -2.443 1.00 9.02 C ATOM 424 CE LYS A 27 -3.308 4.521 -3.303 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.349 5.569 -2.939 1.00 15.47 N ATOM 0 H LYS A 27 -0.590 1.217 -4.795 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.634 -0.372 -3.808 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.609 2.358 -5.089 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.110 1.623 -4.563 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.941 1.217 -2.280 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.668 2.276 -2.854 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.612 3.072 -2.442 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.271 3.536 -1.413 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.303 4.910 -3.141 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.383 4.260 -4.359 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.215 6.412 -3.533 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.301 5.182 -3.097 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.243 5.830 -1.938 1.00 15.47 H new ATOM 439 N ALA A 28 -2.674 -0.158 -7.117 1.00 6.61 N ATOM 440 CA ALA A 28 -3.107 -0.876 -8.323 1.00 7.74 C ATOM 441 C ALA A 28 -2.854 -2.365 -8.268 1.00 9.17 C ATOM 442 O ALA A 28 -3.667 -3.180 -8.621 1.00 11.45 O ATOM 443 CB ALA A 28 -2.424 -0.335 -9.538 1.00 7.68 C ATOM 0 H ALA A 28 -1.917 0.503 -7.291 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.184 -0.718 -8.376 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.760 -0.882 -10.419 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.667 0.721 -9.652 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.345 -0.449 -9.430 1.00 7.68 H new ATOM 449 N LYS A 29 -1.688 -2.797 -7.761 1.00 8.96 N ATOM 450 CA LYS A 29 -1.353 -4.196 -7.532 1.00 7.90 C ATOM 451 C LYS A 29 -2.136 -4.896 -6.463 1.00 6.92 C ATOM 452 O LYS A 29 -2.491 -6.072 -6.588 1.00 6.87 O ATOM 453 CB LYS A 29 0.210 -4.268 -7.275 1.00 10.28 C ATOM 454 CG LYS A 29 0.786 -5.736 -7.083 1.00 14.94 C ATOM 455 CD LYS A 29 2.333 -5.808 -7.174 1.00 19.69 C ATOM 456 CE LYS A 29 2.786 -5.856 -8.625 1.00 22.63 C ATOM 457 NZ LYS A 29 4.223 -5.544 -8.767 1.00 24.98 N ATOM 0 H LYS A 29 -0.938 -2.159 -7.495 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.643 -4.752 -8.424 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.724 -3.798 -8.113 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.446 -3.681 -6.387 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.468 -6.119 -6.113 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.354 -6.390 -7.841 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.772 -4.941 -6.680 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.692 -6.692 -6.647 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.588 -6.847 -9.034 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.201 -5.147 -9.211 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.472 -5.504 -9.776 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.424 -4.625 -8.324 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.786 -6.283 -8.301 1.00 24.98 H new ATOM 471 N ILE A 30 -2.539 -4.140 -5.423 1.00 4.57 N ATOM 472 CA ILE A 30 -3.553 -4.484 -4.427 1.00 5.58 C ATOM 473 C ILE A 30 -4.961 -4.529 -5.003 1.00 7.26 C ATOM 474 O ILE A 30 -5.687 -5.432 -4.626 1.00 9.46 O ATOM 475 CB ILE A 30 -3.401 -3.567 -3.226 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.025 -3.755 -2.480 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.529 -3.887 -2.214 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.654 -2.798 -1.308 1.00 2.00 C ATOM 0 H ILE A 30 -2.136 -3.219 -5.252 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.387 -5.506 -4.088 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.450 -2.543 -3.596 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.000 -4.773 -2.092 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.235 -3.679 -3.227 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.434 -3.236 -1.345 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.498 -3.723 -2.685 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.450 -4.927 -1.898 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.676 -3.070 -0.911 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.625 -1.771 -1.672 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.402 -2.882 -0.519 1.00 2.00 H new ATOM 490 N GLN A 31 -5.266 -3.660 -6.037 1.00 7.06 N ATOM 491 CA GLN A 31 -6.583 -3.692 -6.681 1.00 8.67 C ATOM 492 C GLN A 31 -6.672 -5.012 -7.486 1.00 10.90 C ATOM 493 O GLN A 31 -7.724 -5.665 -7.506 1.00 9.63 O ATOM 494 CB GLN A 31 -6.843 -2.600 -7.670 1.00 9.12 C ATOM 495 CG GLN A 31 -8.224 -2.633 -8.393 1.00 10.76 C ATOM 496 CD GLN A 31 -8.521 -1.558 -9.378 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.598 -0.931 -9.291 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.646 -1.287 -10.382 1.00 14.76 N ATOM 0 H GLN A 31 -4.623 -2.962 -6.412 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.308 -3.583 -5.875 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.750 -1.644 -7.155 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.060 -2.632 -8.428 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.309 -3.590 -8.907 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.002 -2.611 -7.629 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.768 -1.803 -10.447 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.867 -0.568 -11.071 1.00 14.76 H new ATOM 507 N ASP A 32 -5.540 -5.402 -8.103 1.00 10.93 N ATOM 508 CA ASP A 32 -5.386 -6.656 -8.778 1.00 14.01 C ATOM 509 C ASP A 32 -5.612 -7.809 -7.790 1.00 14.04 C ATOM 510 O ASP A 32 -6.442 -8.670 -8.081 1.00 13.39 O ATOM 511 CB ASP A 32 -4.009 -6.691 -9.548 1.00 18.01 C ATOM 512 CG ASP A 32 -3.967 -7.795 -10.558 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.679 -7.786 -11.598 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.150 -8.716 -10.358 1.00 25.17 O ATOM 0 H ASP A 32 -4.701 -4.823 -8.133 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.146 -6.782 -9.549 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.847 -5.735 -10.047 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.196 -6.820 -8.834 1.00 18.01 H new ATOM 519 N LYS A 33 -4.984 -7.773 -6.571 1.00 14.22 N ATOM 520 CA LYS A 33 -5.313 -8.759 -5.568 1.00 14.00 C ATOM 521 C LYS A 33 -6.756 -8.784 -4.962 1.00 12.37 C ATOM 522 O LYS A 33 -7.411 -9.838 -4.923 1.00 12.17 O ATOM 523 CB LYS A 33 -4.392 -8.675 -4.329 1.00 18.62 C ATOM 524 CG LYS A 33 -2.935 -8.964 -4.708 1.00 24.00 C ATOM 525 CD LYS A 33 -2.730 -10.507 -4.892 1.00 27.61 C ATOM 526 CE LYS A 33 -1.375 -10.910 -5.490 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.011 -12.337 -5.347 1.00 30.06 N ATOM 0 H LYS A 33 -4.279 -7.089 -6.296 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.191 -9.652 -6.180 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.466 -7.683 -3.883 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.724 -9.389 -3.575 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.679 -8.441 -5.630 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.267 -8.589 -3.933 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.842 -10.992 -3.922 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.523 -10.891 -5.534 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.377 -10.659 -6.551 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.598 -10.307 -5.021 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.081 -12.503 -5.783 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.970 -12.585 -4.338 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.725 -12.927 -5.820 1.00 30.06 H new ATOM 541 N GLU A 34 -7.288 -7.629 -4.516 1.00 10.11 N ATOM 542 CA GLU A 34 -8.438 -7.544 -3.640 1.00 10.07 C ATOM 543 C GLU A 34 -9.687 -6.914 -4.227 1.00 9.32 C ATOM 544 O GLU A 34 -10.685 -6.909 -3.507 1.00 11.61 O ATOM 545 CB GLU A 34 -8.022 -6.712 -2.410 1.00 14.77 C ATOM 546 CG GLU A 34 -7.008 -7.444 -1.502 1.00 18.75 C ATOM 547 CD GLU A 34 -7.699 -8.742 -1.031 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.692 -9.854 -1.605 1.00 25.19 O ATOM 549 OE2 GLU A 34 -8.263 -8.625 0.092 1.00 21.95 O ATOM 0 H GLU A 34 -6.910 -6.716 -4.770 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.715 -8.574 -3.417 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.588 -5.770 -2.745 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.910 -6.464 -1.828 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.091 -7.668 -2.047 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.729 -6.822 -0.651 1.00 18.75 H new ATOM 556 N GLY A 35 -9.629 -6.350 -5.479 1.00 7.22 N ATOM 557 CA GLY A 35 -10.728 -5.662 -6.090 1.00 6.29 C ATOM 558 C GLY A 35 -11.075 -4.310 -5.566 1.00 6.93 C ATOM 559 O GLY A 35 -12.049 -3.723 -5.942 1.00 7.41 O ATOM 0 H GLY A 35 -8.794 -6.382 -6.064 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.513 -5.565 -7.154 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.612 -6.294 -6.000 1.00 6.29 H new ATOM 563 N ILE A 36 -10.316 -3.710 -4.604 1.00 5.86 N ATOM 564 CA ILE A 36 -10.669 -2.358 -4.099 1.00 6.07 C ATOM 565 C ILE A 36 -9.970 -1.317 -4.998 1.00 6.36 C ATOM 566 O ILE A 36 -8.746 -1.322 -5.027 1.00 6.18 O ATOM 567 CB ILE A 36 -10.112 -2.292 -2.680 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.827 -3.339 -1.753 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.425 -0.870 -2.067 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.071 -3.654 -0.461 1.00 9.49 C ATOM 0 H ILE A 36 -9.487 -4.125 -4.179 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.741 -2.163 -4.107 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.042 -2.492 -2.731 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.818 -2.964 -1.498 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.970 -4.264 -2.312 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.030 -0.816 -1.053 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.958 -0.099 -2.680 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.503 -0.713 -2.045 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.633 -4.385 0.120 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.089 -4.061 -0.704 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.951 -2.741 0.122 1.00 9.49 H new ATOM 582 N PRO A 37 -10.682 -0.346 -5.569 1.00 8.65 N ATOM 583 CA PRO A 37 -10.046 0.817 -6.199 1.00 9.18 C ATOM 584 C PRO A 37 -8.829 1.555 -5.477 1.00 9.85 C ATOM 585 O PRO A 37 -8.947 1.704 -4.296 1.00 8.51 O ATOM 586 CB PRO A 37 -11.276 1.807 -6.370 1.00 11.42 C ATOM 587 CG PRO A 37 -12.425 0.869 -6.614 1.00 9.27 C ATOM 588 CD PRO A 37 -12.111 -0.394 -5.804 1.00 8.33 C ATOM 0 HA PRO A 37 -9.530 0.477 -7.097 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.433 2.416 -5.479 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.130 2.494 -7.204 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.368 1.314 -6.295 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.524 0.639 -7.675 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.665 -0.408 -4.865 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.390 -1.294 -6.352 1.00 8.33 H new ATOM 596 N PRO A 38 -7.870 2.162 -6.181 1.00 8.71 N ATOM 597 CA PRO A 38 -6.822 3.017 -5.633 1.00 9.08 C ATOM 598 C PRO A 38 -7.303 4.276 -4.995 1.00 9.28 C ATOM 599 O PRO A 38 -6.618 4.815 -4.098 1.00 6.50 O ATOM 600 CB PRO A 38 -5.852 3.243 -6.842 1.00 10.31 C ATOM 601 CG PRO A 38 -5.966 2.030 -7.721 1.00 10.81 C ATOM 602 CD PRO A 38 -7.432 1.661 -7.518 1.00 12.00 C ATOM 0 HA PRO A 38 -6.326 2.543 -4.786 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.122 4.145 -7.391 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.827 3.375 -6.496 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.737 2.253 -8.763 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.293 1.231 -7.411 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.045 2.100 -8.305 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.562 0.580 -7.578 1.00 12.00 H new ATOM 610 N ASP A 39 -8.506 4.750 -5.476 1.00 11.20 N ATOM 611 CA ASP A 39 -9.104 6.011 -4.893 1.00 14.96 C ATOM 612 C ASP A 39 -9.851 5.652 -3.599 1.00 13.99 C ATOM 613 O ASP A 39 -9.750 6.321 -2.583 1.00 13.75 O ATOM 614 CB ASP A 39 -10.045 6.796 -5.911 1.00 24.16 C ATOM 615 CG ASP A 39 -9.173 7.422 -7.026 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.662 6.576 -7.887 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.018 8.674 -7.051 1.00 35.55 O ATOM 0 H ASP A 39 -9.052 4.312 -6.218 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.288 6.699 -4.675 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.779 6.117 -6.344 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.600 7.574 -5.387 1.00 24.16 H new ATOM 622 N GLN A 40 -10.436 4.489 -3.471 1.00 11.60 N ATOM 623 CA GLN A 40 -10.817 3.962 -2.176 1.00 10.76 C ATOM 624 C GLN A 40 -9.676 3.619 -1.228 1.00 8.01 C ATOM 625 O GLN A 40 -9.699 4.039 -0.069 1.00 8.96 O ATOM 626 CB GLN A 40 -11.700 2.639 -2.244 1.00 11.14 C ATOM 627 CG GLN A 40 -13.041 2.863 -2.913 1.00 14.85 C ATOM 628 CD GLN A 40 -13.969 1.593 -2.981 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.572 0.521 -2.578 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.180 1.892 -3.450 1.00 18.16 N ATOM 0 H GLN A 40 -10.663 3.878 -4.256 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.379 4.813 -1.791 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.152 1.869 -2.787 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.861 2.263 -1.234 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.569 3.653 -2.379 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.869 3.224 -3.927 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -15.387 2.842 -3.760 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.900 1.171 -3.499 1.00 18.16 H new ATOM 639 N GLN A 41 -8.550 2.956 -1.670 1.00 6.52 N ATOM 640 CA GLN A 41 -7.441 2.485 -0.799 1.00 3.87 C ATOM 641 C GLN A 41 -6.545 3.562 -0.140 1.00 4.79 C ATOM 642 O GLN A 41 -6.083 4.581 -0.723 1.00 6.34 O ATOM 643 CB GLN A 41 -6.499 1.480 -1.582 1.00 4.20 C ATOM 644 CG GLN A 41 -7.098 0.137 -1.880 1.00 3.20 C ATOM 645 CD GLN A 41 -6.003 -0.738 -2.489 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.915 -0.863 -1.967 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.328 -1.351 -3.669 1.00 7.13 N ATOM 0 H GLN A 41 -8.399 2.738 -2.655 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.977 2.010 0.023 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.203 1.944 -2.523 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.590 1.332 -1.000 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.488 -0.318 -0.969 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.935 0.237 -2.571 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.255 -1.219 -4.074 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.643 -1.940 -4.143 1.00 7.13 H new ATOM 656 N ARG A 42 -6.299 3.373 1.189 1.00 5.73 N ATOM 657 CA ARG A 42 -5.224 4.116 1.896 1.00 6.97 C ATOM 658 C ARG A 42 -4.210 3.136 2.509 1.00 7.15 C ATOM 659 O ARG A 42 -4.717 2.211 3.130 1.00 7.33 O ATOM 660 CB ARG A 42 -5.690 4.906 3.130 1.00 13.23 C ATOM 661 CG ARG A 42 -6.571 6.110 2.870 1.00 21.27 C ATOM 662 CD ARG A 42 -7.131 6.711 4.205 1.00 26.14 C ATOM 663 NE ARG A 42 -7.570 8.111 3.912 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.458 9.015 4.902 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.705 8.714 6.186 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.332 10.287 4.672 1.00 36.39 N ATOM 0 H ARG A 42 -6.821 2.725 1.778 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.833 4.779 1.124 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.230 4.224 3.787 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.807 5.241 3.674 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.001 6.871 2.338 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.400 5.823 2.223 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.966 6.116 4.574 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.366 6.703 4.981 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.940 8.370 2.997 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.990 7.769 6.443 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.608 9.430 6.906 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.315 10.633 3.712 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.250 10.940 5.451 1.00 36.39 H new ATOM 680 N LEU A 43 -2.878 3.218 2.264 1.00 4.65 N ATOM 681 CA LEU A 43 -1.922 2.396 2.888 1.00 3.51 C ATOM 682 C LEU A 43 -1.332 3.143 4.083 1.00 5.56 C ATOM 683 O LEU A 43 -1.026 4.332 4.025 1.00 4.19 O ATOM 684 CB LEU A 43 -0.785 1.960 1.996 1.00 3.74 C ATOM 685 CG LEU A 43 -1.214 0.901 0.992 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.171 0.763 -0.137 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.385 -0.438 1.618 1.00 6.41 C ATOM 0 H LEU A 43 -2.474 3.885 1.607 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.453 1.490 3.179 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.392 2.825 1.463 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.026 1.568 2.610 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.173 1.234 0.595 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.498 0.000 -0.843 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.067 1.717 -0.655 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.790 0.475 0.289 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.692 -1.158 0.859 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.441 -0.756 2.060 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.148 -0.382 2.394 1.00 6.41 H new ATOM 699 N ILE A 44 -1.196 2.424 5.208 1.00 4.58 N ATOM 700 CA ILE A 44 -0.547 2.872 6.446 1.00 5.55 C ATOM 701 C ILE A 44 0.712 2.106 6.718 1.00 5.46 C ATOM 702 O ILE A 44 0.850 0.901 6.592 1.00 6.04 O ATOM 703 CB ILE A 44 -1.487 2.764 7.714 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.947 3.278 7.352 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.940 3.366 9.001 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.930 4.864 7.140 1.00 13.90 C ATOM 0 H ILE A 44 -1.552 1.471 5.281 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.314 3.924 6.280 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.534 1.704 7.962 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.301 2.785 6.447 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.642 3.017 8.150 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.667 3.235 9.802 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.010 2.866 9.270 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.751 4.429 8.854 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.934 5.209 6.892 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.595 5.350 8.056 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.249 5.115 6.327 1.00 13.90 H new ATOM 718 N PHE A 45 1.782 2.849 7.063 1.00 6.75 N ATOM 719 CA PHE A 45 3.067 2.338 7.528 1.00 4.70 C ATOM 720 C PHE A 45 3.681 3.345 8.440 1.00 6.34 C ATOM 721 O PHE A 45 3.593 4.515 8.073 1.00 5.45 O ATOM 722 CB PHE A 45 4.014 1.937 6.319 1.00 5.51 C ATOM 723 CG PHE A 45 5.444 1.813 6.702 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.211 2.976 6.570 1.00 5.87 C ATOM 725 CD2 PHE A 45 6.037 0.655 7.076 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.603 2.944 6.741 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.440 0.593 7.252 1.00 6.68 C ATOM 728 CZ PHE A 45 8.203 1.743 7.122 1.00 6.84 C ATOM 0 H PHE A 45 1.763 3.868 7.020 1.00 6.75 H new ATOM 0 HA PHE A 45 2.915 1.415 8.088 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.675 0.989 5.901 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.921 2.685 5.531 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.725 3.911 6.333 1.00 5.87 H new ATOM 0 HD2 PHE A 45 5.436 -0.227 7.241 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.198 3.831 6.581 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.915 -0.348 7.487 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.265 1.709 7.316 1.00 6.84 H new ATOM 738 N ALA A 46 4.272 2.961 9.629 1.00 6.53 N ATOM 739 CA ALA A 46 5.031 3.831 10.499 1.00 7.15 C ATOM 740 C ALA A 46 4.182 4.923 11.064 1.00 9.00 C ATOM 741 O ALA A 46 4.701 5.969 11.408 1.00 11.15 O ATOM 742 CB ALA A 46 6.260 4.240 9.833 1.00 8.99 C ATOM 0 H ALA A 46 4.209 2.006 9.983 1.00 6.53 H new ATOM 0 HA ALA A 46 5.357 3.295 11.390 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.830 4.896 10.491 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.855 3.359 9.595 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.016 4.772 8.914 1.00 8.99 H new ATOM 748 N GLY A 47 2.879 4.727 11.224 1.00 9.35 N ATOM 749 CA GLY A 47 1.915 5.658 11.787 1.00 11.68 C ATOM 750 C GLY A 47 1.393 6.703 10.838 1.00 11.14 C ATOM 751 O GLY A 47 0.665 7.601 11.229 1.00 13.93 O ATOM 0 H GLY A 47 2.439 3.850 10.943 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.070 5.089 12.174 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.376 6.162 12.637 1.00 11.68 H new ATOM 755 N LYS A 48 1.778 6.568 9.532 1.00 10.47 N ATOM 756 CA LYS A 48 1.439 7.615 8.532 1.00 8.82 C ATOM 757 C LYS A 48 0.901 6.970 7.294 1.00 7.68 C ATOM 758 O LYS A 48 1.092 5.780 7.033 1.00 6.47 O ATOM 759 CB LYS A 48 2.666 8.479 8.156 1.00 9.74 C ATOM 760 CG LYS A 48 3.744 7.649 7.386 1.00 14.14 C ATOM 761 CD LYS A 48 4.996 8.431 7.123 1.00 16.32 C ATOM 762 CE LYS A 48 5.656 8.960 8.419 1.00 20.04 C ATOM 763 NZ LYS A 48 6.778 9.841 8.160 1.00 23.92 N ATOM 0 H LYS A 48 2.303 5.775 9.163 1.00 10.47 H new ATOM 0 HA LYS A 48 0.691 8.267 8.982 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.345 9.319 7.540 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.107 8.898 9.061 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.991 6.758 7.963 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.327 7.309 6.438 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.707 7.801 6.590 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.763 9.272 6.470 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.911 9.493 9.009 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.994 8.116 9.020 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.181 10.165 9.063 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.505 9.328 7.621 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.455 10.663 7.611 1.00 23.92 H new ATOM 777 N GLN A 49 0.196 7.790 6.514 1.00 8.89 N ATOM 778 CA GLN A 49 -0.325 7.344 5.273 1.00 7.18 C ATOM 779 C GLN A 49 0.625 7.691 4.083 1.00 8.23 C ATOM 780 O GLN A 49 1.176 8.776 3.947 1.00 9.70 O ATOM 781 CB GLN A 49 -1.707 8.105 5.028 1.00 11.67 C ATOM 782 CG GLN A 49 -2.442 7.719 3.728 1.00 15.82 C ATOM 783 CD GLN A 49 -3.762 8.403 3.731 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.400 8.672 4.722 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.273 8.916 2.535 1.00 20.67 N ATOM 0 H GLN A 49 -0.014 8.762 6.741 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.443 6.261 5.316 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.367 7.909 5.873 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.516 9.178 5.015 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.859 8.018 2.857 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.572 6.638 3.669 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.792 8.733 1.655 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.127 9.473 2.543 1.00 20.67 H new ATOM 794 N LEU A 50 0.837 6.671 3.232 1.00 6.51 N ATOM 795 CA LEU A 50 1.766 6.803 2.130 1.00 7.41 C ATOM 796 C LEU A 50 1.136 7.521 0.896 1.00 8.27 C ATOM 797 O LEU A 50 -0.013 7.245 0.537 1.00 8.34 O ATOM 798 CB LEU A 50 2.427 5.471 1.765 1.00 7.13 C ATOM 799 CG LEU A 50 2.810 4.606 3.027 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.153 3.169 2.528 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.058 5.160 3.714 1.00 9.11 C ATOM 0 H LEU A 50 0.377 5.763 3.297 1.00 6.51 H new ATOM 0 HA LEU A 50 2.566 7.456 2.479 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.751 4.898 1.131 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.325 5.666 1.179 1.00 7.13 H new ATOM 0 HG LEU A 50 1.978 4.617 3.731 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.423 2.543 3.379 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.286 2.742 2.024 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.990 3.216 1.832 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.300 4.545 4.581 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.894 5.147 3.015 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.871 6.184 4.037 1.00 9.11 H new ATOM 813 N GLU A 51 1.912 8.480 0.343 1.00 9.43 N ATOM 814 CA GLU A 51 1.381 9.377 -0.664 1.00 11.90 C ATOM 815 C GLU A 51 1.519 8.841 -2.094 1.00 11.49 C ATOM 816 O GLU A 51 2.611 8.547 -2.528 1.00 9.88 O ATOM 817 CB GLU A 51 1.929 10.846 -0.498 1.00 16.56 C ATOM 818 CG GLU A 51 1.242 11.886 -1.387 1.00 26.06 C ATOM 819 CD GLU A 51 1.844 13.308 -1.196 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.932 13.631 -1.671 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.242 14.177 -0.480 1.00 33.44 O ATOM 0 H GLU A 51 2.891 8.638 0.583 1.00 9.43 H new ATOM 0 HA GLU A 51 0.307 9.426 -0.487 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.816 11.146 0.544 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.997 10.848 -0.717 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.338 11.590 -2.432 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.176 11.910 -1.159 1.00 26.06 H new ATOM 828 N ASP A 52 0.345 8.634 -2.842 1.00 12.71 N ATOM 829 CA ASP A 52 0.154 8.089 -4.157 1.00 16.56 C ATOM 830 C ASP A 52 1.323 8.265 -5.171 1.00 15.83 C ATOM 831 O ASP A 52 1.824 7.252 -5.657 1.00 17.21 O ATOM 832 CB ASP A 52 -1.268 8.542 -4.707 1.00 21.05 C ATOM 833 CG ASP A 52 -2.416 8.106 -3.840 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.374 8.385 -2.625 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.373 7.475 -4.340 1.00 25.82 O ATOM 0 H ASP A 52 -0.555 8.894 -2.438 1.00 12.71 H new ATOM 0 HA ASP A 52 0.169 7.005 -4.044 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.284 9.628 -4.797 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.406 8.137 -5.709 1.00 21.05 H new ATOM 840 N GLY A 53 1.844 9.545 -5.317 1.00 15.00 N ATOM 841 CA GLY A 53 2.924 10.002 -6.140 1.00 11.77 C ATOM 842 C GLY A 53 4.330 9.762 -5.718 1.00 11.10 C ATOM 843 O GLY A 53 5.279 10.157 -6.414 1.00 11.25 O ATOM 0 H GLY A 53 1.443 10.319 -4.788 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.798 9.548 -7.123 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.802 11.078 -6.268 1.00 11.77 H new ATOM 847 N ARG A 54 4.525 9.177 -4.481 1.00 8.53 N ATOM 848 CA ARG A 54 5.819 9.051 -3.951 1.00 9.05 C ATOM 849 C ARG A 54 6.150 7.596 -4.158 1.00 8.96 C ATOM 850 O ARG A 54 5.267 6.771 -4.243 1.00 11.60 O ATOM 851 CB ARG A 54 5.795 9.476 -2.434 1.00 7.97 C ATOM 852 CG ARG A 54 5.247 10.871 -2.335 1.00 9.62 C ATOM 853 CD ARG A 54 6.226 11.956 -2.896 1.00 12.20 C ATOM 854 NE ARG A 54 5.573 13.307 -2.531 1.00 18.23 N ATOM 855 CZ ARG A 54 6.226 14.464 -2.239 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.588 14.570 -2.361 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.530 15.514 -1.963 1.00 23.38 N ATOM 0 H ARG A 54 3.779 8.811 -3.889 1.00 8.53 H new ATOM 0 HA ARG A 54 6.570 9.686 -4.420 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.179 8.786 -1.858 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.800 9.434 -2.013 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.304 10.924 -2.880 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.025 11.095 -1.292 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.216 11.863 -2.450 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.351 11.856 -3.974 1.00 12.20 H new ATOM 0 HE ARG A 54 4.554 13.334 -2.507 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.136 13.770 -2.677 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.053 15.449 -2.136 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.511 15.466 -1.967 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.998 16.392 -1.741 1.00 23.38 H new ATOM 871 N THR A 55 7.425 7.246 -4.183 1.00 9.05 N ATOM 872 CA THR A 55 7.902 5.860 -4.306 1.00 9.03 C ATOM 873 C THR A 55 7.970 5.214 -2.895 1.00 8.15 C ATOM 874 O THR A 55 7.865 5.867 -1.872 1.00 5.91 O ATOM 875 CB THR A 55 9.142 5.612 -5.214 1.00 11.15 C ATOM 876 OG1 THR A 55 10.330 6.244 -4.696 1.00 11.95 O ATOM 877 CG2 THR A 55 8.936 6.218 -6.591 1.00 11.71 C ATOM 0 H THR A 55 8.182 7.926 -4.117 1.00 9.05 H new ATOM 0 HA THR A 55 7.156 5.329 -4.897 1.00 9.03 H new ATOM 0 HB THR A 55 9.260 4.529 -5.253 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.178 7.209 -4.614 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.816 6.031 -7.206 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.062 5.766 -7.061 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.781 7.293 -6.496 1.00 11.71 H new ATOM 885 N LEU A 56 8.074 3.918 -2.851 1.00 6.91 N ATOM 886 CA LEU A 56 8.595 3.066 -1.787 1.00 8.29 C ATOM 887 C LEU A 56 9.913 3.541 -1.252 1.00 8.05 C ATOM 888 O LEU A 56 9.993 3.675 -0.050 1.00 10.17 O ATOM 889 CB LEU A 56 8.632 1.606 -2.331 1.00 6.60 C ATOM 890 CG LEU A 56 7.241 1.018 -2.647 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.374 -0.387 -3.184 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.337 1.036 -1.427 1.00 8.64 C ATOM 0 H LEU A 56 7.764 3.356 -3.644 1.00 6.91 H new ATOM 0 HA LEU A 56 7.938 3.110 -0.918 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.239 1.582 -3.236 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.126 0.969 -1.598 1.00 6.60 H new ATOM 0 HG LEU A 56 6.780 1.646 -3.409 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.384 -0.788 -3.402 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.969 -0.373 -4.097 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.865 -1.016 -2.441 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.366 0.614 -1.687 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.788 0.444 -0.631 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.207 2.063 -1.086 1.00 8.64 H new ATOM 904 N SER A 57 10.871 3.820 -2.139 1.00 8.92 N ATOM 905 CA SER A 57 12.179 4.334 -1.736 1.00 9.00 C ATOM 906 C SER A 57 12.203 5.568 -0.949 1.00 9.44 C ATOM 907 O SER A 57 12.994 5.686 -0.011 1.00 10.91 O ATOM 908 CB SER A 57 13.043 4.601 -2.955 1.00 10.32 C ATOM 909 OG SER A 57 14.423 4.866 -2.590 1.00 13.59 O ATOM 0 H SER A 57 10.763 3.697 -3.146 1.00 8.92 H new ATOM 0 HA SER A 57 12.548 3.537 -1.090 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.003 3.742 -3.624 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.642 5.453 -3.505 1.00 10.32 H new ATOM 0 HG SER A 57 14.949 5.032 -3.400 1.00 13.59 H new ATOM 915 N ASP A 58 11.330 6.508 -1.316 1.00 9.11 N ATOM 916 CA ASP A 58 11.120 7.774 -0.637 1.00 7.91 C ATOM 917 C ASP A 58 10.685 7.673 0.796 1.00 9.12 C ATOM 918 O ASP A 58 11.144 8.477 1.644 1.00 8.61 O ATOM 919 CB ASP A 58 10.207 8.743 -1.435 1.00 8.41 C ATOM 920 CG ASP A 58 10.658 9.012 -2.880 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.833 9.488 -3.124 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.858 8.720 -3.828 1.00 11.70 O ATOM 0 H ASP A 58 10.727 6.396 -2.131 1.00 9.11 H new ATOM 0 HA ASP A 58 12.121 8.204 -0.600 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.197 8.334 -1.455 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.156 9.693 -0.903 1.00 8.41 H new ATOM 927 N TYR A 59 9.886 6.684 1.156 1.00 7.97 N ATOM 928 CA TYR A 59 9.421 6.351 2.484 1.00 8.45 C ATOM 929 C TYR A 59 10.448 5.397 3.103 1.00 10.98 C ATOM 930 O TYR A 59 10.273 4.979 4.211 1.00 12.95 O ATOM 931 CB TYR A 59 7.992 5.844 2.561 1.00 7.94 C ATOM 932 CG TYR A 59 6.988 6.877 2.364 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.707 7.847 3.373 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.278 7.009 1.169 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.841 8.948 3.133 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.388 8.033 0.842 1.00 6.52 C ATOM 937 CZ TYR A 59 5.165 8.981 1.912 1.00 6.76 C ATOM 938 OH TYR A 59 4.213 9.974 1.738 1.00 7.63 O ATOM 0 H TYR A 59 9.515 6.037 0.460 1.00 7.97 H new ATOM 0 HA TYR A 59 9.357 7.268 3.070 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.852 5.067 1.810 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.834 5.379 3.534 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.165 7.741 4.345 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.433 6.243 0.424 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.711 9.729 3.867 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.909 8.111 -0.123 1.00 6.52 H new ATOM 0 HH TYR A 59 4.462 10.536 0.975 1.00 7.63 H new ATOM 948 N ASN A 60 11.520 4.988 2.436 1.00 12.38 N ATOM 949 CA ASN A 60 12.404 3.980 2.993 1.00 13.94 C ATOM 950 C ASN A 60 11.740 2.640 3.441 1.00 14.16 C ATOM 951 O ASN A 60 11.959 2.088 4.550 1.00 14.26 O ATOM 952 CB ASN A 60 13.343 4.479 4.175 1.00 19.23 C ATOM 953 CG ASN A 60 14.138 5.704 3.717 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.688 6.834 3.934 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.350 5.573 3.110 1.00 24.09 N ATOM 0 H ASN A 60 11.794 5.337 1.517 1.00 12.38 H new ATOM 0 HA ASN A 60 13.010 3.775 2.110 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.742 4.729 5.049 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.024 3.682 4.473 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.877 6.403 2.839 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.731 4.645 2.926 1.00 24.09 H new ATOM 962 N ILE A 61 10.922 2.145 2.550 1.00 11.08 N ATOM 963 CA ILE A 61 10.233 0.891 2.662 1.00 11.78 C ATOM 964 C ILE A 61 11.071 -0.173 2.014 1.00 13.74 C ATOM 965 O ILE A 61 11.630 -0.088 0.916 1.00 14.60 O ATOM 966 CB ILE A 61 8.883 0.996 1.997 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.050 2.076 2.733 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.216 -0.322 2.102 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.704 2.307 2.019 1.00 11.42 C ATOM 0 H ILE A 61 10.709 2.634 1.681 1.00 11.08 H new ATOM 0 HA ILE A 61 10.075 0.632 3.709 1.00 11.78 H new ATOM 0 HB ILE A 61 8.982 1.275 0.948 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.872 1.766 3.763 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.611 3.010 2.773 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.236 -0.273 1.628 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.823 -1.078 1.603 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.098 -0.587 3.153 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.135 3.069 2.552 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.887 2.639 0.997 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.137 1.376 2.002 1.00 11.42 H new ATOM 981 N GLN A 62 11.342 -1.238 2.769 1.00 13.97 N ATOM 982 CA GLN A 62 12.372 -2.219 2.542 1.00 15.52 C ATOM 983 C GLN A 62 11.718 -3.559 2.476 1.00 13.94 C ATOM 984 O GLN A 62 10.598 -3.815 2.786 1.00 12.15 O ATOM 985 CB GLN A 62 13.432 -2.137 3.686 1.00 19.53 C ATOM 986 CG GLN A 62 14.040 -0.742 4.084 1.00 26.38 C ATOM 987 CD GLN A 62 14.923 -0.126 2.997 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.678 1.047 2.738 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.929 -0.871 2.505 1.00 32.71 N ATOM 0 H GLN A 62 10.803 -1.440 3.611 1.00 13.97 H new ATOM 0 HA GLN A 62 12.898 -2.037 1.605 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.979 -2.563 4.581 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.262 -2.787 3.409 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.227 -0.053 4.314 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.627 -0.858 4.995 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.033 -1.843 2.796 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.588 -0.464 1.841 1.00 32.71 H new ATOM 998 N LYS A 63 12.493 -4.565 2.013 1.00 11.73 N ATOM 999 CA LYS A 63 12.096 -5.947 1.918 1.00 11.97 C ATOM 1000 C LYS A 63 11.476 -6.494 3.172 1.00 10.41 C ATOM 1001 O LYS A 63 11.964 -6.263 4.272 1.00 9.59 O ATOM 1002 CB LYS A 63 13.290 -6.834 1.453 1.00 13.73 C ATOM 1003 CG LYS A 63 14.503 -6.726 2.392 1.00 16.98 C ATOM 1004 CD LYS A 63 15.689 -7.523 1.910 1.00 20.19 C ATOM 1005 CE LYS A 63 16.942 -7.157 2.682 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.112 -7.750 2.008 1.00 25.97 N ATOM 0 H LYS A 63 13.447 -4.407 1.688 1.00 11.73 H new ATOM 0 HA LYS A 63 11.309 -5.979 1.164 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.967 -7.874 1.400 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.586 -6.540 0.446 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.790 -5.679 2.488 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.219 -7.071 3.386 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.486 -8.588 2.024 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.846 -7.340 0.847 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.048 -6.073 2.736 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.873 -7.522 3.707 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.976 -7.504 2.532 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.008 -8.784 1.978 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.178 -7.381 1.038 1.00 25.97 H new ATOM 1020 N GLU A 64 10.432 -7.261 3.013 1.00 10.04 N ATOM 1021 CA GLU A 64 9.749 -8.015 3.997 1.00 10.94 C ATOM 1022 C GLU A 64 9.112 -7.167 5.095 1.00 9.74 C ATOM 1023 O GLU A 64 8.834 -7.698 6.157 1.00 9.42 O ATOM 1024 CB GLU A 64 10.551 -9.146 4.633 1.00 18.31 C ATOM 1025 CG GLU A 64 10.902 -10.142 3.520 1.00 24.16 C ATOM 1026 CD GLU A 64 11.798 -11.228 4.066 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.075 -11.148 5.292 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.367 -12.028 3.284 1.00 32.61 O ATOM 0 H GLU A 64 10.006 -7.376 2.094 1.00 10.04 H new ATOM 0 HA GLU A 64 8.958 -8.479 3.407 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.456 -8.759 5.101 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.971 -9.634 5.416 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.991 -10.581 3.112 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.401 -9.624 2.701 1.00 24.16 H new ATOM 1035 N SER A 65 8.931 -5.876 4.838 1.00 6.85 N ATOM 1036 CA SER A 65 8.211 -4.818 5.627 1.00 6.90 C ATOM 1037 C SER A 65 6.740 -5.089 5.464 1.00 4.72 C ATOM 1038 O SER A 65 6.255 -5.348 4.361 1.00 3.91 O ATOM 1039 CB SER A 65 8.609 -3.368 5.261 1.00 7.28 C ATOM 1040 OG SER A 65 8.258 -2.390 6.238 1.00 10.56 O ATOM 0 H SER A 65 9.318 -5.476 3.983 1.00 6.85 H new ATOM 0 HA SER A 65 8.502 -4.882 6.675 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.686 -3.331 5.100 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.136 -3.103 4.315 1.00 7.28 H new ATOM 0 HG SER A 65 8.117 -1.525 5.799 1.00 10.56 H new ATOM 1046 N THR A 66 6.021 -4.923 6.620 1.00 4.48 N ATOM 1047 CA THR A 66 4.603 -5.126 6.647 1.00 3.80 C ATOM 1048 C THR A 66 3.941 -3.785 6.501 1.00 4.60 C ATOM 1049 O THR A 66 4.092 -2.866 7.299 1.00 5.33 O ATOM 1050 CB THR A 66 4.101 -5.757 7.910 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.581 -7.090 8.059 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.595 -5.839 7.925 1.00 3.40 C ATOM 0 H THR A 66 6.429 -4.652 7.515 1.00 4.48 H new ATOM 0 HA THR A 66 4.364 -5.812 5.834 1.00 3.80 H new ATOM 0 HB THR A 66 4.464 -5.124 8.720 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.236 -7.471 8.894 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.265 -6.302 8.855 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.175 -4.836 7.850 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.255 -6.439 7.081 1.00 3.40 H new ATOM 1060 N LEU A 67 3.091 -3.610 5.445 1.00 4.17 N ATOM 1061 CA LEU A 67 2.274 -2.420 5.229 1.00 3.85 C ATOM 1062 C LEU A 67 0.842 -2.746 5.628 1.00 3.80 C ATOM 1063 O LEU A 67 0.425 -3.867 5.619 1.00 5.54 O ATOM 1064 CB LEU A 67 2.314 -1.924 3.779 1.00 7.18 C ATOM 1065 CG LEU A 67 3.773 -1.711 3.160 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.740 -1.106 1.755 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.843 -1.064 4.078 1.00 11.66 C ATOM 0 H LEU A 67 2.967 -4.316 4.719 1.00 4.17 H new ATOM 0 HA LEU A 67 2.679 -1.614 5.841 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.775 -2.637 3.155 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.774 -0.979 3.722 1.00 7.18 H new ATOM 0 HG LEU A 67 4.140 -2.733 3.069 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.759 -0.985 1.387 1.00 8.12 H new ATOM 0 HD12 LEU A 67 3.189 -1.768 1.087 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.249 -0.134 1.789 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.784 -0.978 3.535 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.509 -0.073 4.384 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.989 -1.686 4.961 1.00 11.66 H new ATOM 1079 N HIS A 68 0.044 -1.773 5.948 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.265 -1.982 6.483 1.00 4.17 C ATOM 1081 C HIS A 68 -2.179 -1.240 5.541 1.00 5.32 C ATOM 1082 O HIS A 68 -1.870 -0.282 4.844 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.330 -1.417 7.858 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.141 -1.897 8.611 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.001 -1.181 8.928 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.110 -3.179 9.118 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.864 -1.977 9.557 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.396 -3.218 9.696 1.00 16.30 N ATOM 0 H HIS A 68 0.292 -0.789 5.841 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.540 -3.034 6.560 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.343 -0.328 7.822 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.248 -1.731 8.355 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.577 -4.011 9.073 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.831 -1.655 9.913 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.864 -4.017 10.125 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.452 -1.741 5.369 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.427 -1.203 4.434 1.00 3.97 C ATOM 1098 C LEU A 69 -5.642 -0.686 5.150 1.00 5.07 C ATOM 1099 O LEU A 69 -6.115 -1.464 5.986 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.860 -2.313 3.409 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.632 -1.833 2.250 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.967 -1.001 1.112 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.088 -3.060 1.467 1.00 9.96 C ATOM 0 H LEU A 69 -3.803 -2.540 5.897 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.958 -0.374 3.904 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.965 -2.817 3.045 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.454 -3.059 3.936 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.346 -1.179 2.750 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.715 -0.752 0.359 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.551 -0.083 1.528 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.170 -1.585 0.652 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.665 -2.743 0.598 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.217 -3.626 1.137 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.709 -3.689 2.105 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.159 0.543 4.841 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.396 1.105 5.414 1.00 6.26 C ATOM 1117 C VAL A 70 -8.150 1.754 4.248 1.00 9.22 C ATOM 1118 O VAL A 70 -7.694 1.795 3.153 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.220 2.080 6.574 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.488 1.373 7.733 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.501 3.385 6.242 1.00 8.54 C ATOM 0 H VAL A 70 -5.710 1.171 4.174 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.949 0.289 5.880 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.232 2.376 6.850 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.362 2.069 8.562 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.074 0.516 8.065 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.510 1.034 7.392 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.432 4.001 7.139 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.499 3.165 5.875 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.058 3.923 5.475 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.344 2.313 4.364 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.052 2.913 3.249 1.00 16.06 C ATOM 1133 C LEU A 71 -10.298 4.409 3.535 1.00 18.09 C ATOM 1134 O LEU A 71 -10.404 4.843 4.702 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.445 2.292 2.920 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.386 0.809 2.357 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.773 0.531 1.686 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.341 0.640 1.224 1.00 19.57 C ATOM 0 H LEU A 71 -9.853 2.362 5.246 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.402 2.731 2.393 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.055 2.301 3.823 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.948 2.925 2.189 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.130 0.145 3.182 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.785 -0.481 1.281 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.564 0.634 2.429 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.937 1.246 0.880 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.344 -0.393 0.877 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.593 1.302 0.395 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.350 0.893 1.602 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.287 5.172 2.408 1.00 21.47 N ATOM 1151 CA ARG A 72 -10.459 6.634 2.302 1.00 25.83 C ATOM 1152 C ARG A 72 -11.357 7.289 3.314 1.00 27.74 C ATOM 1153 O ARG A 72 -12.452 6.827 3.593 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.877 7.117 0.875 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.742 8.626 0.663 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.155 9.017 -0.780 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.406 10.299 -1.091 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.885 10.586 -2.333 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.240 9.890 -3.401 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.904 11.484 -2.528 1.00 35.02 N ATOM 0 H ARG A 72 -10.148 4.746 1.492 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.446 6.967 2.529 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.266 6.601 0.135 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.912 6.826 0.693 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.367 9.156 1.382 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.713 8.933 0.848 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.894 8.230 -1.488 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.232 9.166 -0.852 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.282 10.982 -0.344 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.910 9.126 -3.312 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.843 10.117 -4.313 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.510 11.990 -1.734 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.553 11.660 -3.470 1.00 35.02 H new ATOM 1174 N LEU A 73 -10.807 8.352 3.980 1.00 28.93 N ATOM 1175 CA LEU A 73 -11.509 9.338 4.790 1.00 30.76 C ATOM 1176 C LEU A 73 -11.136 10.719 4.320 1.00 32.18 C ATOM 1177 O LEU A 73 -10.027 10.813 3.793 1.00 32.31 O ATOM 1178 CB LEU A 73 -11.199 9.262 6.308 1.00 30.53 C ATOM 1179 CG LEU A 73 -11.606 7.951 7.064 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -10.806 7.883 8.466 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -13.111 7.866 7.174 1.00 29.11 C ATOM 0 H LEU A 73 -9.804 8.532 3.949 1.00 28.93 H new ATOM 0 HA LEU A 73 -12.570 9.120 4.664 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -10.127 9.408 6.440 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -11.697 10.100 6.796 1.00 30.53 H new ATOM 0 HG LEU A 73 -11.315 7.059 6.510 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -11.083 6.974 8.999 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -9.733 7.878 8.273 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -11.061 8.752 9.073 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -13.386 6.952 7.701 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -13.485 8.729 7.725 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -13.549 7.855 6.176 1.00 29.11 H new ATOM 1193 N ARG A 74 -12.015 11.757 4.489 1.00 33.82 N ATOM 1194 CA ARG A 74 -11.795 13.066 3.891 1.00 35.33 C ATOM 1195 C ARG A 74 -11.140 14.062 4.842 1.00 36.22 C ATOM 1196 O ARG A 74 -10.978 15.227 4.514 1.00 36.70 O ATOM 1197 CB ARG A 74 -13.071 13.597 3.186 1.00 36.91 C ATOM 1198 CG ARG A 74 -13.646 12.652 2.113 1.00 38.62 C ATOM 1199 CD ARG A 74 -12.949 12.836 0.727 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.581 11.869 -0.208 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.486 11.923 -1.552 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.721 12.912 -2.105 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -14.203 11.120 -2.349 1.00 41.93 N ATOM 0 H ARG A 74 -12.872 11.688 5.037 1.00 33.82 H new ATOM 0 HA ARG A 74 -11.055 12.935 3.102 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -13.837 13.781 3.939 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -12.843 14.557 2.723 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -13.530 11.619 2.442 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -14.715 12.834 2.007 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -13.071 13.857 0.366 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -11.878 12.652 0.806 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.127 11.108 0.197 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -12.242 13.582 -1.504 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.629 12.979 -3.119 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.846 10.440 -1.943 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -14.106 11.188 -3.362 1.00 41.93 H new ATOM 1217 N GLY A 75 -10.789 13.644 6.118 1.00 36.31 N ATOM 1218 CA GLY A 75 -9.877 14.372 6.975 1.00 36.07 C ATOM 1219 C GLY A 75 -8.393 14.226 6.603 1.00 36.16 C ATOM 1220 O GLY A 75 -8.039 14.226 5.406 1.00 36.26 O ATOM 0 H GLY A 75 -11.152 12.790 6.542 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -10.142 15.429 6.950 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -10.015 14.033 8.002 1.00 36.07 H new ATOM 1224 N GLY A 76 -7.475 14.254 7.542 1.00 36.05 N ATOM 1225 CA GLY A 76 -6.042 14.279 7.330 1.00 36.19 C ATOM 1226 C GLY A 76 -5.360 13.000 6.816 1.00 36.20 C ATOM 1227 O GLY A 76 -5.988 12.030 6.235 1.00 0.00 O ATOM 1228 OXT GLY A 76 -4.098 12.929 7.005 1.00 0.00 O ATOM 0 H GLY A 76 -7.721 14.260 8.532 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -5.824 15.079 6.623 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -5.571 14.551 8.274 1.00 36.19 H new TER 1232 GLY A 76