USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 60 ASN : amide:sc= 0.894 K(o=1.9,f=-0.78) USER MOD Set 1.2: A 62 GLN : amide:sc= 1.04 K(o=1.9,f=-0.78) USER MOD Set 2.1: A 55 THR OG1 : rot 124:sc= 0.507 USER MOD Set 2.2: A 57 SER OG : rot 180:sc= 0.466 USER MOD Set 3.1: A 7 THR OG1 : rot 10:sc= 0.555 USER MOD Set 3.2: A 9 THR OG1 : rot -21:sc= 1.01 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 179:sc= 0.847 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot -36:sc= 0.745 USER MOD Single : A 1 MET CE :methyl -137:sc= -0.108 (180deg=-0.425) USER MOD Single : A 1 MET N :NH3+ -153:sc= 2.21 (180deg=1.17) USER MOD Single : A 2 GLN : amide:sc= -0.26 X(o=-0.26,f=0.13) USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= 1.27 (180deg=0.745) USER MOD Single : A 14 THR OG1 : rot -68:sc= 0.536 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00443 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.838 K(o=-0.84,f=-1.8!) USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= 1.66 (180deg=0.316!) USER MOD Single : A 29 LYS NZ :NH3+ -116:sc= 2.37 (180deg=-1.1) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc= -0.0392 (180deg=-0.384) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 41 GLN : amide:sc= 0.577 K(o=0.58,f=-2.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0575 K(o=-0.057,f=-1.1) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0304 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0.0276 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.25 K(o=0.25,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.567 -7.488 -5.153 1.00 9.67 N ATOM 2 CA MET A 1 11.508 -7.278 -3.694 1.00 10.38 C ATOM 3 C MET A 1 10.125 -7.638 -3.138 1.00 9.62 C ATOM 4 O MET A 1 9.141 -7.589 -3.867 1.00 9.62 O ATOM 5 CB MET A 1 11.780 -5.828 -3.365 1.00 13.77 C ATOM 6 CG MET A 1 11.968 -5.422 -1.849 1.00 16.29 C ATOM 7 SD MET A 1 12.176 -3.665 -1.568 1.00 17.17 S ATOM 8 CE MET A 1 10.483 -3.163 -1.211 1.00 16.11 C ATOM 0 H1 MET A 1 12.548 -7.688 -5.436 1.00 9.67 H new ATOM 0 H2 MET A 1 10.961 -8.292 -5.413 1.00 9.67 H new ATOM 0 H3 MET A 1 11.234 -6.632 -5.641 1.00 9.67 H new ATOM 0 HA MET A 1 12.262 -7.922 -3.242 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.680 -5.529 -3.902 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.957 -5.237 -3.767 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.102 -5.767 -1.284 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.837 -5.946 -1.451 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.263 -2.230 -1.730 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.795 -3.938 -1.549 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.366 -3.017 -0.137 1.00 16.11 H new ATOM 20 N GLN A 2 9.984 -7.952 -1.807 1.00 9.27 N ATOM 21 CA GLN A 2 8.814 -8.453 -1.274 1.00 9.07 C ATOM 22 C GLN A 2 8.331 -7.493 -0.227 1.00 8.72 C ATOM 23 O GLN A 2 9.184 -6.905 0.481 1.00 8.22 O ATOM 24 CB GLN A 2 9.075 -9.903 -0.748 1.00 14.46 C ATOM 25 CG GLN A 2 7.792 -10.533 -0.004 1.00 17.01 C ATOM 26 CD GLN A 2 8.117 -12.044 0.135 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.250 -12.651 1.187 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.296 -12.715 -1.054 1.00 19.49 N ATOM 0 H GLN A 2 10.732 -7.837 -1.123 1.00 9.27 H new ATOM 0 HA GLN A 2 8.020 -8.540 -2.016 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.356 -10.543 -1.584 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.919 -9.889 -0.059 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.633 -10.071 0.971 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.882 -10.376 -0.583 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.188 -12.221 -1.940 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.536 -13.706 -1.049 1.00 19.49 H new ATOM 37 N ILE A 3 7.056 -7.255 -0.167 1.00 5.87 N ATOM 38 CA ILE A 3 6.420 -6.518 0.913 1.00 5.07 C ATOM 39 C ILE A 3 5.195 -7.314 1.314 1.00 4.01 C ATOM 40 O ILE A 3 4.721 -8.208 0.602 1.00 4.61 O ATOM 41 CB ILE A 3 6.109 -5.047 0.654 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.193 -4.914 -0.565 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.383 -4.187 0.483 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.702 -3.509 -0.844 1.00 10.83 C ATOM 0 H ILE A 3 6.400 -7.571 -0.882 1.00 5.87 H new ATOM 0 HA ILE A 3 7.141 -6.433 1.726 1.00 5.07 H new ATOM 0 HB ILE A 3 5.596 -4.663 1.536 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.726 -5.278 -1.443 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.329 -5.564 -0.425 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.100 -3.150 0.301 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.986 -4.245 1.389 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.962 -4.559 -0.362 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.061 -3.516 -1.725 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.136 -3.144 0.013 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.555 -2.854 -1.021 1.00 10.83 H new ATOM 56 N PHE A 4 4.601 -6.990 2.465 1.00 4.55 N ATOM 57 CA PHE A 4 3.380 -7.646 2.868 1.00 4.68 C ATOM 58 C PHE A 4 2.392 -6.572 3.153 1.00 5.30 C ATOM 59 O PHE A 4 2.709 -5.432 3.528 1.00 5.58 O ATOM 60 CB PHE A 4 3.518 -8.421 4.213 1.00 4.83 C ATOM 61 CG PHE A 4 4.667 -9.459 4.093 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.441 -10.568 3.256 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.946 -9.255 4.619 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.364 -11.593 3.197 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.872 -10.341 4.583 1.00 10.61 C ATOM 66 CZ PHE A 4 6.539 -11.558 3.943 1.00 8.90 C ATOM 0 H PHE A 4 4.948 -6.287 3.118 1.00 4.55 H new ATOM 0 HA PHE A 4 3.104 -8.341 2.075 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.724 -7.726 5.027 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.582 -8.924 4.453 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.543 -10.617 2.658 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.226 -8.301 5.041 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.170 -12.441 2.557 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.839 -10.232 5.050 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.173 -12.428 4.030 1.00 8.90 H new ATOM 76 N VAL A 5 1.068 -6.860 2.991 1.00 4.44 N ATOM 77 CA VAL A 5 -0.089 -6.006 3.207 1.00 3.87 C ATOM 78 C VAL A 5 -0.954 -6.700 4.206 1.00 4.93 C ATOM 79 O VAL A 5 -1.131 -7.918 4.220 1.00 6.84 O ATOM 80 CB VAL A 5 -0.767 -5.659 1.895 1.00 2.99 C ATOM 81 CG1 VAL A 5 -2.020 -4.934 2.135 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.120 -4.831 0.992 1.00 9.13 C ATOM 0 H VAL A 5 0.781 -7.787 2.676 1.00 4.44 H new ATOM 0 HA VAL A 5 0.184 -5.032 3.614 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.976 -6.604 1.393 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.490 -4.695 1.181 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.693 -5.556 2.725 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.809 -4.012 2.677 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.410 -4.609 0.066 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.381 -3.899 1.494 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.029 -5.388 0.765 1.00 9.13 H new ATOM 92 N LYS A 6 -1.417 -5.872 5.148 1.00 6.04 N ATOM 93 CA LYS A 6 -2.298 -6.304 6.287 1.00 6.12 C ATOM 94 C LYS A 6 -3.714 -5.639 6.064 1.00 6.57 C ATOM 95 O LYS A 6 -3.832 -4.410 6.091 1.00 5.76 O ATOM 96 CB LYS A 6 -1.719 -5.720 7.546 1.00 7.45 C ATOM 97 CG LYS A 6 -0.437 -6.430 8.026 1.00 11.12 C ATOM 98 CD LYS A 6 -0.608 -7.960 8.298 1.00 14.54 C ATOM 99 CE LYS A 6 0.707 -8.675 8.482 1.00 18.84 C ATOM 100 NZ LYS A 6 0.486 -10.134 8.939 1.00 20.55 N ATOM 0 H LYS A 6 -1.202 -4.875 5.160 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.372 -7.390 6.348 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.499 -4.666 7.379 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.468 -5.768 8.336 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.342 -6.292 7.277 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.090 -5.948 8.940 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.219 -8.099 9.190 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.149 -8.413 7.467 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.265 -8.664 7.546 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.312 -8.147 9.219 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.406 -10.609 9.042 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.011 -10.140 9.853 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.086 -10.637 8.231 1.00 20.55 H new ATOM 114 N THR A 7 -4.754 -6.397 5.773 1.00 7.41 N ATOM 115 CA THR A 7 -6.098 -5.861 5.322 1.00 7.48 C ATOM 116 C THR A 7 -7.036 -5.629 6.546 1.00 8.75 C ATOM 117 O THR A 7 -6.968 -6.199 7.617 1.00 8.58 O ATOM 118 CB THR A 7 -6.831 -6.737 4.328 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.372 -7.950 4.837 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.013 -7.129 3.061 1.00 9.17 C ATOM 0 H THR A 7 -4.727 -7.415 5.832 1.00 7.41 H new ATOM 0 HA THR A 7 -5.861 -4.926 4.814 1.00 7.48 H new ATOM 0 HB THR A 7 -7.643 -6.058 4.068 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.317 -7.947 5.815 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.625 -7.756 2.412 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.721 -6.227 2.523 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.120 -7.679 3.360 1.00 9.17 H new ATOM 128 N LEU A 8 -8.186 -4.947 6.384 1.00 9.84 N ATOM 129 CA LEU A 8 -9.349 -4.796 7.285 1.00 14.15 C ATOM 130 C LEU A 8 -10.030 -6.132 7.607 1.00 17.37 C ATOM 131 O LEU A 8 -10.740 -6.299 8.640 1.00 17.01 O ATOM 132 CB LEU A 8 -10.477 -3.920 6.653 1.00 16.63 C ATOM 133 CG LEU A 8 -10.064 -2.482 6.468 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.238 -1.643 5.943 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.495 -1.783 7.704 1.00 18.59 C ATOM 0 H LEU A 8 -8.342 -4.428 5.520 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.927 -4.337 8.179 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.759 -4.340 5.687 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -11.362 -3.961 7.289 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.248 -2.543 5.747 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.918 -0.609 5.817 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.569 -2.040 4.983 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -12.062 -1.684 6.656 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -9.233 -0.755 7.452 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.242 -1.783 8.498 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.604 -2.312 8.043 1.00 18.59 H new ATOM 147 N THR A 9 -9.800 -7.164 6.689 1.00 18.33 N ATOM 148 CA THR A 9 -10.336 -8.505 6.864 1.00 19.24 C ATOM 149 C THR A 9 -9.365 -9.506 7.450 1.00 19.48 C ATOM 150 O THR A 9 -9.647 -10.747 7.590 1.00 23.14 O ATOM 151 CB THR A 9 -10.860 -9.039 5.540 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.830 -9.274 4.578 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.910 -8.138 4.931 1.00 19.70 C ATOM 0 H THR A 9 -9.245 -7.048 5.841 1.00 18.33 H new ATOM 0 HA THR A 9 -11.139 -8.395 7.592 1.00 19.24 H new ATOM 0 HB THR A 9 -11.314 -9.997 5.792 1.00 18.97 H new ATOM 0 HG1 THR A 9 -9.035 -8.752 4.815 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.252 -8.564 3.987 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.754 -8.048 5.615 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.483 -7.152 4.751 1.00 19.70 H new ATOM 161 N GLY A 10 -8.177 -9.045 7.906 1.00 19.43 N ATOM 162 CA GLY A 10 -7.150 -9.780 8.650 1.00 18.74 C ATOM 163 C GLY A 10 -6.289 -10.665 7.781 1.00 17.62 C ATOM 164 O GLY A 10 -5.484 -11.432 8.264 1.00 19.74 O ATOM 0 H GLY A 10 -7.899 -8.077 7.747 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.512 -9.067 9.172 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.633 -10.392 9.411 1.00 18.74 H new ATOM 168 N LYS A 11 -6.464 -10.553 6.463 1.00 13.56 N ATOM 169 CA LYS A 11 -5.728 -11.316 5.457 1.00 11.91 C ATOM 170 C LYS A 11 -4.322 -10.742 5.240 1.00 10.18 C ATOM 171 O LYS A 11 -4.172 -9.572 4.972 1.00 9.10 O ATOM 172 CB LYS A 11 -6.516 -11.178 4.141 1.00 13.43 C ATOM 173 CG LYS A 11 -6.098 -12.261 3.127 1.00 16.69 C ATOM 174 CD LYS A 11 -7.144 -12.427 2.011 1.00 17.92 C ATOM 175 CE LYS A 11 -6.627 -13.070 0.734 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.667 -12.952 -0.359 1.00 21.93 N ATOM 0 H LYS A 11 -7.142 -9.909 6.056 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.624 -12.352 5.780 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.584 -11.258 4.343 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.345 -10.190 3.713 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.136 -11.997 2.688 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.963 -13.211 3.644 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.969 -13.028 2.394 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.551 -11.446 1.767 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.702 -12.586 0.421 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.393 -14.119 0.914 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.768 -13.867 -0.842 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.579 -12.678 0.058 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.369 -12.230 -1.045 1.00 21.93 H new ATOM 190 N THR A 12 -3.306 -11.534 5.254 1.00 9.63 N ATOM 191 CA THR A 12 -2.003 -11.093 4.836 1.00 9.85 C ATOM 192 C THR A 12 -1.667 -11.348 3.366 1.00 11.66 C ATOM 193 O THR A 12 -1.536 -12.456 2.780 1.00 12.33 O ATOM 194 CB THR A 12 -0.919 -11.687 5.607 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.197 -11.494 6.964 1.00 10.91 O ATOM 196 CG2 THR A 12 0.485 -11.097 5.365 1.00 9.63 C ATOM 0 H THR A 12 -3.346 -12.508 5.554 1.00 9.63 H new ATOM 0 HA THR A 12 -2.073 -10.019 5.008 1.00 9.85 H new ATOM 0 HB THR A 12 -0.883 -12.729 5.288 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.626 -10.622 7.089 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.211 -11.616 5.992 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.756 -11.221 4.317 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.482 -10.036 5.615 1.00 9.63 H new ATOM 204 N ILE A 13 -1.489 -10.237 2.658 1.00 10.42 N ATOM 205 CA ILE A 13 -1.297 -10.276 1.205 1.00 11.84 C ATOM 206 C ILE A 13 0.151 -9.883 0.914 1.00 10.55 C ATOM 207 O ILE A 13 0.589 -8.772 1.143 1.00 11.92 O ATOM 208 CB ILE A 13 -2.308 -9.467 0.390 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.665 -9.781 1.009 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.246 -9.915 -1.079 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.927 -9.304 0.226 1.00 16.46 C ATOM 0 H ILE A 13 -1.473 -9.300 3.061 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.492 -11.294 0.869 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.110 -8.395 0.408 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.736 -10.861 1.141 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.695 -9.336 2.004 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.965 -9.342 -1.665 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.242 -9.746 -1.469 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.487 -10.976 -1.146 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.825 -9.590 0.774 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.899 -8.220 0.116 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.940 -9.768 -0.760 1.00 16.46 H new ATOM 223 N THR A 14 0.906 -10.958 0.488 1.00 9.39 N ATOM 224 CA THR A 14 2.249 -10.830 -0.073 1.00 9.63 C ATOM 225 C THR A 14 2.251 -10.194 -1.409 1.00 11.20 C ATOM 226 O THR A 14 1.479 -10.636 -2.270 1.00 11.63 O ATOM 227 CB THR A 14 2.974 -12.147 -0.021 1.00 10.38 C ATOM 228 OG1 THR A 14 2.912 -12.817 1.253 1.00 16.30 O ATOM 229 CG2 THR A 14 4.408 -12.030 -0.459 1.00 11.66 C ATOM 0 H THR A 14 0.576 -11.922 0.536 1.00 9.39 H new ATOM 0 HA THR A 14 2.813 -10.140 0.554 1.00 9.63 H new ATOM 0 HB THR A 14 2.429 -12.768 -0.732 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.429 -12.311 1.914 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.886 -13.008 -0.403 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.446 -11.665 -1.486 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.932 -11.332 0.194 1.00 11.66 H new ATOM 237 N LEU A 15 3.120 -9.230 -1.688 1.00 8.29 N ATOM 238 CA LEU A 15 3.150 -8.591 -3.016 1.00 9.03 C ATOM 239 C LEU A 15 4.549 -8.596 -3.487 1.00 8.59 C ATOM 240 O LEU A 15 5.494 -8.672 -2.728 1.00 7.79 O ATOM 241 CB LEU A 15 2.753 -7.058 -2.890 1.00 11.08 C ATOM 242 CG LEU A 15 1.161 -6.924 -2.463 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.727 -5.471 -2.464 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.236 -7.660 -3.405 1.00 15.27 C ATOM 0 H LEU A 15 3.809 -8.871 -1.027 1.00 8.29 H new ATOM 0 HA LEU A 15 2.469 -9.122 -3.681 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.381 -6.570 -2.144 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.929 -6.548 -3.837 1.00 11.08 H new ATOM 0 HG LEU A 15 1.088 -7.364 -1.468 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.323 -5.405 -2.180 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.331 -4.910 -1.751 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.861 -5.052 -3.461 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.795 -7.536 -3.074 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.345 -7.256 -4.411 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.490 -8.720 -3.410 1.00 15.27 H new ATOM 256 N GLU A 16 4.704 -8.526 -4.784 1.00 11.04 N ATOM 257 CA GLU A 16 5.994 -8.416 -5.383 1.00 11.50 C ATOM 258 C GLU A 16 6.077 -6.984 -5.925 1.00 10.13 C ATOM 259 O GLU A 16 5.262 -6.552 -6.739 1.00 9.83 O ATOM 260 CB GLU A 16 6.155 -9.403 -6.572 1.00 17.22 C ATOM 261 CG GLU A 16 7.579 -9.500 -7.225 1.00 23.33 C ATOM 262 CD GLU A 16 8.707 -9.657 -6.220 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.597 -10.495 -5.335 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.790 -9.106 -6.570 1.00 28.90 O ATOM 0 H GLU A 16 3.932 -8.544 -5.450 1.00 11.04 H new ATOM 0 HA GLU A 16 6.772 -8.647 -4.655 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.871 -10.398 -6.228 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.444 -9.119 -7.348 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.596 -10.347 -7.911 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.757 -8.604 -7.820 1.00 23.33 H new ATOM 271 N VAL A 17 7.209 -6.313 -5.601 1.00 8.99 N ATOM 272 CA VAL A 17 7.534 -4.902 -5.920 1.00 8.85 C ATOM 273 C VAL A 17 8.966 -4.741 -6.069 1.00 8.04 C ATOM 274 O VAL A 17 9.752 -5.688 -5.881 1.00 8.99 O ATOM 275 CB VAL A 17 7.164 -3.993 -4.734 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.645 -3.791 -4.719 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.699 -4.510 -3.426 1.00 10.54 C ATOM 0 H VAL A 17 7.961 -6.767 -5.082 1.00 8.99 H new ATOM 0 HA VAL A 17 6.990 -4.645 -6.829 1.00 8.85 H new ATOM 0 HB VAL A 17 7.642 -3.022 -4.865 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.372 -3.148 -3.882 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.331 -3.325 -5.653 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.151 -4.756 -4.611 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.411 -3.833 -2.622 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.288 -5.501 -3.231 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.786 -4.571 -3.476 1.00 10.54 H new ATOM 287 N GLU A 18 9.406 -3.534 -6.367 1.00 7.29 N ATOM 288 CA GLU A 18 10.740 -3.059 -6.477 1.00 7.08 C ATOM 289 C GLU A 18 10.746 -1.754 -5.722 1.00 6.45 C ATOM 290 O GLU A 18 9.676 -1.120 -5.551 1.00 5.28 O ATOM 291 CB GLU A 18 11.191 -2.850 -7.893 1.00 10.28 C ATOM 292 CG GLU A 18 11.240 -4.138 -8.698 1.00 12.65 C ATOM 293 CD GLU A 18 12.300 -5.128 -8.135 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.527 -4.790 -8.201 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.876 -6.233 -7.708 1.00 18.17 O ATOM 0 H GLU A 18 8.741 -2.784 -6.558 1.00 7.29 H new ATOM 0 HA GLU A 18 11.437 -3.795 -6.076 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.517 -2.147 -8.383 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.180 -2.393 -7.889 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.258 -4.611 -8.688 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.472 -3.909 -9.738 1.00 12.65 H new ATOM 302 N PRO A 19 11.828 -1.209 -5.240 1.00 7.24 N ATOM 303 CA PRO A 19 11.877 0.079 -4.521 1.00 7.07 C ATOM 304 C PRO A 19 11.341 1.235 -5.424 1.00 6.65 C ATOM 305 O PRO A 19 10.857 2.256 -4.907 1.00 6.37 O ATOM 306 CB PRO A 19 13.385 0.251 -4.128 1.00 7.61 C ATOM 307 CG PRO A 19 13.993 -1.201 -4.172 1.00 8.16 C ATOM 308 CD PRO A 19 13.164 -1.876 -5.262 1.00 7.49 C ATOM 0 HA PRO A 19 11.241 0.104 -3.636 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.900 0.914 -4.823 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.485 0.690 -3.135 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.055 -1.189 -4.419 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.895 -1.711 -3.214 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.639 -1.766 -6.237 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.069 -2.945 -5.073 1.00 7.49 H new ATOM 316 N SER A 20 11.454 1.111 -6.747 1.00 6.80 N ATOM 317 CA SER A 20 11.012 2.130 -7.670 1.00 6.28 C ATOM 318 C SER A 20 9.521 1.945 -8.078 1.00 8.45 C ATOM 319 O SER A 20 9.131 2.611 -9.050 1.00 7.26 O ATOM 320 CB SER A 20 11.970 2.100 -8.942 1.00 8.57 C ATOM 321 OG SER A 20 12.206 0.781 -9.482 1.00 11.13 O ATOM 0 H SER A 20 11.859 0.292 -7.200 1.00 6.80 H new ATOM 0 HA SER A 20 11.070 3.104 -7.183 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.537 2.726 -9.722 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.928 2.545 -8.671 1.00 8.57 H new ATOM 0 HG SER A 20 12.800 0.847 -10.259 1.00 11.13 H new ATOM 327 N ASP A 21 8.663 1.177 -7.397 1.00 7.50 N ATOM 328 CA ASP A 21 7.280 1.179 -7.647 1.00 7.70 C ATOM 329 C ASP A 21 6.683 2.325 -6.869 1.00 7.08 C ATOM 330 O ASP A 21 7.078 2.521 -5.724 1.00 8.11 O ATOM 331 CB ASP A 21 6.532 -0.136 -7.353 1.00 11.00 C ATOM 332 CG ASP A 21 7.077 -1.262 -8.267 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.673 -0.980 -9.310 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.745 -2.390 -7.944 1.00 18.03 O ATOM 0 H ASP A 21 8.948 0.540 -6.653 1.00 7.50 H new ATOM 0 HA ASP A 21 7.155 1.295 -8.724 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.658 -0.411 -6.306 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.463 -0.003 -7.521 1.00 11.00 H new ATOM 339 N THR A 22 5.844 3.212 -7.483 1.00 5.37 N ATOM 340 CA THR A 22 5.066 4.231 -6.811 1.00 6.01 C ATOM 341 C THR A 22 3.979 3.617 -5.871 1.00 8.01 C ATOM 342 O THR A 22 3.647 2.446 -5.878 1.00 8.11 O ATOM 343 CB THR A 22 4.495 5.390 -7.626 1.00 8.92 C ATOM 344 OG1 THR A 22 3.458 4.855 -8.525 1.00 10.22 O ATOM 345 CG2 THR A 22 5.585 6.055 -8.499 1.00 9.65 C ATOM 0 H THR A 22 5.705 3.215 -8.494 1.00 5.37 H new ATOM 0 HA THR A 22 5.845 4.726 -6.231 1.00 6.01 H new ATOM 0 HB THR A 22 4.093 6.133 -6.937 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.077 5.585 -9.056 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.146 6.876 -9.066 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.379 6.440 -7.859 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.999 5.319 -9.188 1.00 9.65 H new ATOM 353 N ILE A 23 3.520 4.389 -4.871 1.00 8.32 N ATOM 354 CA ILE A 23 2.532 3.956 -3.910 1.00 9.92 C ATOM 355 C ILE A 23 1.172 3.718 -4.575 1.00 10.01 C ATOM 356 O ILE A 23 0.394 2.829 -4.252 1.00 8.71 O ATOM 357 CB ILE A 23 2.465 4.890 -2.738 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.712 4.881 -1.893 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.262 4.582 -1.838 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.133 3.552 -1.143 1.00 12.30 C ATOM 0 H ILE A 23 3.841 5.345 -4.719 1.00 8.32 H new ATOM 0 HA ILE A 23 2.844 2.991 -3.510 1.00 9.92 H new ATOM 0 HB ILE A 23 2.360 5.882 -3.177 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.544 5.172 -2.534 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.602 5.661 -1.140 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.247 5.279 -1.000 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.342 4.685 -2.413 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.341 3.562 -1.461 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.052 3.726 -0.583 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.340 3.255 -0.456 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.297 2.759 -1.872 1.00 12.30 H new ATOM 372 N GLU A 24 0.887 4.521 -5.640 1.00 9.54 N ATOM 373 CA GLU A 24 -0.293 4.238 -6.515 1.00 11.81 C ATOM 374 C GLU A 24 -0.139 2.903 -7.189 1.00 11.14 C ATOM 375 O GLU A 24 -1.108 2.212 -7.332 1.00 10.62 O ATOM 376 CB GLU A 24 -0.460 5.338 -7.514 1.00 19.24 C ATOM 377 CG GLU A 24 -1.818 5.424 -8.297 1.00 27.76 C ATOM 378 CD GLU A 24 -1.910 6.569 -9.268 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.174 7.723 -8.822 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.741 6.326 -10.502 1.00 34.80 O ATOM 0 H GLU A 24 1.434 5.339 -5.908 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.193 4.195 -5.901 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.314 6.285 -6.995 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.342 5.248 -8.246 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.969 4.491 -8.840 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.632 5.509 -7.577 1.00 27.76 H new ATOM 387 N ASN A 25 1.089 2.480 -7.615 1.00 9.43 N ATOM 388 CA ASN A 25 1.407 1.177 -8.226 1.00 10.96 C ATOM 389 C ASN A 25 1.233 0.007 -7.254 1.00 9.68 C ATOM 390 O ASN A 25 0.864 -1.129 -7.590 1.00 9.33 O ATOM 391 CB ASN A 25 2.813 1.112 -8.832 1.00 16.78 C ATOM 392 CG ASN A 25 2.786 -0.016 -9.938 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.363 -1.067 -9.655 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.124 0.255 -11.046 1.00 24.70 N ATOM 0 H ASN A 25 1.913 3.075 -7.532 1.00 9.43 H new ATOM 0 HA ASN A 25 0.681 1.081 -9.033 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.091 2.072 -9.267 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.553 0.883 -8.065 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.051 -0.448 -11.782 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.685 1.167 -11.167 1.00 24.70 H new ATOM 401 N VAL A 26 1.504 0.330 -5.925 1.00 6.52 N ATOM 402 CA VAL A 26 1.194 -0.697 -4.901 1.00 5.53 C ATOM 403 C VAL A 26 -0.237 -0.886 -4.678 1.00 4.42 C ATOM 404 O VAL A 26 -0.709 -2.030 -4.431 1.00 3.40 O ATOM 405 CB VAL A 26 1.787 -0.422 -3.509 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.542 -1.580 -2.575 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.271 -0.199 -3.681 1.00 8.12 C ATOM 0 H VAL A 26 1.897 1.208 -5.586 1.00 6.52 H new ATOM 0 HA VAL A 26 1.654 -1.583 -5.340 1.00 5.53 H new ATOM 0 HB VAL A 26 1.310 0.455 -3.071 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.972 -1.357 -1.599 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.469 -1.742 -2.470 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.007 -2.479 -2.980 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.724 -0.001 -2.710 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.724 -1.089 -4.118 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.437 0.654 -4.340 1.00 8.12 H new ATOM 417 N LYS A 27 -1.070 0.187 -4.698 1.00 2.64 N ATOM 418 CA LYS A 27 -2.491 0.130 -4.743 1.00 4.14 C ATOM 419 C LYS A 27 -3.003 -0.657 -5.933 1.00 5.58 C ATOM 420 O LYS A 27 -4.026 -1.329 -5.892 1.00 4.11 O ATOM 421 CB LYS A 27 -3.100 1.533 -4.712 1.00 3.97 C ATOM 422 CG LYS A 27 -2.722 2.304 -3.428 1.00 7.45 C ATOM 423 CD LYS A 27 -3.170 3.807 -3.430 1.00 9.02 C ATOM 424 CE LYS A 27 -2.787 4.422 -2.102 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.569 5.678 -2.105 1.00 15.47 N ATOM 0 H LYS A 27 -0.717 1.144 -4.681 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.812 -0.404 -3.849 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.762 2.094 -5.583 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.185 1.458 -4.783 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.171 1.803 -2.570 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.641 2.258 -3.294 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.691 4.344 -4.249 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.246 3.882 -3.586 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.052 3.779 -1.263 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.715 4.609 -2.033 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.106 6.377 -1.490 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.622 6.051 -3.074 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.529 5.490 -1.753 1.00 15.47 H new ATOM 439 N ALA A 28 -2.316 -0.588 -7.077 1.00 6.61 N ATOM 440 CA ALA A 28 -2.621 -1.323 -8.331 1.00 7.74 C ATOM 441 C ALA A 28 -2.484 -2.803 -8.182 1.00 9.17 C ATOM 442 O ALA A 28 -3.162 -3.616 -8.722 1.00 11.45 O ATOM 443 CB ALA A 28 -1.830 -0.830 -9.588 1.00 7.68 C ATOM 0 H ALA A 28 -1.492 0.006 -7.170 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.669 -1.087 -8.515 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.118 -1.424 -10.455 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.060 0.219 -9.774 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.760 -0.941 -9.411 1.00 7.68 H new ATOM 449 N LYS A 29 -1.502 -3.277 -7.412 1.00 8.96 N ATOM 450 CA LYS A 29 -1.298 -4.661 -7.064 1.00 7.90 C ATOM 451 C LYS A 29 -2.308 -5.287 -6.113 1.00 6.92 C ATOM 452 O LYS A 29 -2.686 -6.451 -6.290 1.00 6.87 O ATOM 453 CB LYS A 29 0.141 -4.931 -6.578 1.00 10.28 C ATOM 454 CG LYS A 29 1.198 -4.603 -7.718 1.00 14.94 C ATOM 455 CD LYS A 29 2.705 -4.691 -7.406 1.00 19.69 C ATOM 456 CE LYS A 29 3.568 -4.124 -8.556 1.00 22.63 C ATOM 457 NZ LYS A 29 4.988 -4.509 -8.524 1.00 24.98 N ATOM 0 H LYS A 29 -0.799 -2.664 -7.000 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.471 -5.169 -8.013 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.351 -4.324 -5.697 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.237 -5.974 -6.277 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.998 -5.276 -8.552 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.996 -3.591 -8.069 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.918 -4.143 -6.488 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.978 -5.731 -7.226 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.141 -4.451 -9.504 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.503 -3.036 -8.535 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.575 -3.661 -8.387 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.150 -5.173 -7.740 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 5.244 -4.966 -9.423 1.00 24.98 H new ATOM 471 N ILE A 30 -2.831 -4.592 -5.067 1.00 4.57 N ATOM 472 CA ILE A 30 -4.066 -4.930 -4.340 1.00 5.58 C ATOM 473 C ILE A 30 -5.281 -4.911 -5.258 1.00 7.26 C ATOM 474 O ILE A 30 -6.083 -5.834 -5.247 1.00 9.46 O ATOM 475 CB ILE A 30 -4.134 -4.167 -3.085 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.984 -4.557 -2.103 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.488 -4.306 -2.386 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.878 -5.970 -1.580 1.00 2.00 C ATOM 0 H ILE A 30 -2.381 -3.753 -4.701 1.00 4.57 H new ATOM 0 HA ILE A 30 -4.059 -5.968 -4.008 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.010 -3.122 -3.367 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.042 -4.325 -2.600 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -3.059 -3.897 -1.239 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.484 -3.723 -1.465 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.276 -3.940 -3.044 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.670 -5.355 -2.151 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -2.019 -6.048 -0.914 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.786 -6.225 -1.033 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.753 -6.659 -2.415 1.00 2.00 H new ATOM 490 N GLN A 31 -5.458 -3.972 -6.176 1.00 7.06 N ATOM 491 CA GLN A 31 -6.532 -3.957 -7.152 1.00 8.67 C ATOM 492 C GLN A 31 -6.525 -5.139 -8.075 1.00 10.90 C ATOM 493 O GLN A 31 -7.575 -5.757 -8.327 1.00 9.63 O ATOM 494 CB GLN A 31 -6.519 -2.738 -8.018 1.00 9.12 C ATOM 495 CG GLN A 31 -7.914 -2.633 -8.676 1.00 10.76 C ATOM 496 CD GLN A 31 -7.831 -1.364 -9.656 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.705 -0.853 -9.957 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.982 -0.836 -9.994 1.00 14.76 N ATOM 0 H GLN A 31 -4.833 -3.171 -6.263 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.428 -3.977 -6.531 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.304 -1.848 -7.427 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.740 -2.813 -8.777 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.157 -3.541 -9.229 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.693 -2.499 -7.925 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.852 -1.294 -9.723 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.007 0.033 -10.528 1.00 14.76 H new ATOM 507 N ASP A 32 -5.343 -5.553 -8.477 1.00 10.93 N ATOM 508 CA ASP A 32 -5.138 -6.669 -9.302 1.00 14.01 C ATOM 509 C ASP A 32 -5.633 -7.989 -8.717 1.00 14.04 C ATOM 510 O ASP A 32 -6.200 -8.860 -9.361 1.00 13.39 O ATOM 511 CB ASP A 32 -3.678 -6.658 -9.869 1.00 18.01 C ATOM 512 CG ASP A 32 -3.573 -7.550 -11.122 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.178 -7.272 -12.217 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.875 -8.576 -11.046 1.00 25.17 O ATOM 0 H ASP A 32 -4.477 -5.084 -8.213 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.794 -6.580 -10.168 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.387 -5.637 -10.118 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.984 -7.011 -9.106 1.00 18.01 H new ATOM 519 N LYS A 33 -5.401 -8.195 -7.381 1.00 14.22 N ATOM 520 CA LYS A 33 -5.892 -9.309 -6.672 1.00 14.00 C ATOM 521 C LYS A 33 -7.273 -9.213 -5.991 1.00 12.37 C ATOM 522 O LYS A 33 -8.174 -9.923 -6.484 1.00 12.17 O ATOM 523 CB LYS A 33 -4.889 -9.715 -5.556 1.00 18.62 C ATOM 524 CG LYS A 33 -3.422 -9.891 -6.028 1.00 24.00 C ATOM 525 CD LYS A 33 -2.437 -10.245 -4.924 1.00 27.61 C ATOM 526 CE LYS A 33 -0.945 -10.270 -5.447 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.876 -11.162 -6.653 1.00 30.06 N ATOM 0 H LYS A 33 -4.855 -7.554 -6.806 1.00 14.22 H new ATOM 0 HA LYS A 33 -6.013 -10.035 -7.476 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.915 -8.958 -4.772 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.226 -10.650 -5.108 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.390 -10.671 -6.788 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.095 -8.967 -6.506 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.525 -9.521 -4.114 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.692 -11.220 -4.509 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.616 -9.262 -5.702 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.277 -10.635 -4.667 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.119 -11.366 -6.877 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.376 -12.052 -6.456 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.323 -10.686 -7.463 1.00 30.06 H new ATOM 541 N GLU A 34 -7.452 -8.311 -5.005 1.00 10.11 N ATOM 542 CA GLU A 34 -8.625 -8.071 -4.185 1.00 10.07 C ATOM 543 C GLU A 34 -9.689 -7.263 -4.858 1.00 9.32 C ATOM 544 O GLU A 34 -10.807 -7.083 -4.401 1.00 11.61 O ATOM 545 CB GLU A 34 -8.212 -7.410 -2.834 1.00 14.77 C ATOM 546 CG GLU A 34 -7.392 -8.345 -1.962 1.00 18.75 C ATOM 547 CD GLU A 34 -8.029 -9.670 -1.527 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.090 -9.638 -0.819 1.00 21.95 O ATOM 549 OE2 GLU A 34 -7.510 -10.730 -1.885 1.00 25.19 O ATOM 0 H GLU A 34 -6.695 -7.677 -4.749 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.069 -9.050 -4.003 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.637 -6.506 -3.035 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.107 -7.104 -2.293 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.471 -8.577 -2.496 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.109 -7.799 -1.062 1.00 18.75 H new ATOM 556 N GLY A 35 -9.428 -6.614 -6.003 1.00 7.22 N ATOM 557 CA GLY A 35 -10.376 -5.768 -6.683 1.00 6.29 C ATOM 558 C GLY A 35 -10.557 -4.380 -6.155 1.00 6.93 C ATOM 559 O GLY A 35 -11.379 -3.661 -6.641 1.00 7.41 O ATOM 0 H GLY A 35 -8.528 -6.675 -6.479 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.075 -5.695 -7.728 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.346 -6.265 -6.665 1.00 6.29 H new ATOM 563 N ILE A 36 -9.841 -3.967 -5.063 1.00 5.86 N ATOM 564 CA ILE A 36 -10.108 -2.627 -4.497 1.00 6.07 C ATOM 565 C ILE A 36 -9.538 -1.508 -5.273 1.00 6.36 C ATOM 566 O ILE A 36 -8.312 -1.559 -5.499 1.00 6.18 O ATOM 567 CB ILE A 36 -9.558 -2.598 -3.042 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.083 -3.753 -2.242 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.936 -1.205 -2.448 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.141 -4.172 -1.087 1.00 9.49 C ATOM 0 H ILE A 36 -9.120 -4.512 -4.589 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.187 -2.475 -4.528 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.475 -2.717 -3.018 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.057 -3.489 -1.830 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.237 -4.605 -2.904 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.570 -1.135 -1.424 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.482 -0.418 -3.050 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.020 -1.088 -2.455 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.578 -5.012 -0.547 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.174 -4.466 -1.495 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.007 -3.333 -0.404 1.00 9.49 H new ATOM 582 N PRO A 37 -10.286 -0.457 -5.784 1.00 8.65 N ATOM 583 CA PRO A 37 -9.664 0.603 -6.521 1.00 9.18 C ATOM 584 C PRO A 37 -8.704 1.455 -5.610 1.00 9.85 C ATOM 585 O PRO A 37 -9.039 1.725 -4.466 1.00 8.51 O ATOM 586 CB PRO A 37 -10.830 1.395 -7.040 1.00 11.42 C ATOM 587 CG PRO A 37 -11.940 1.136 -6.090 1.00 9.27 C ATOM 588 CD PRO A 37 -11.704 -0.376 -5.800 1.00 8.33 C ATOM 0 HA PRO A 37 -9.018 0.249 -7.325 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.593 2.458 -7.086 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.097 1.084 -8.050 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.870 1.748 -5.191 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.918 1.328 -6.531 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.141 -0.682 -4.849 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.140 -1.012 -6.570 1.00 8.33 H new ATOM 596 N PRO A 38 -7.499 1.879 -6.117 1.00 8.71 N ATOM 597 CA PRO A 38 -6.595 2.890 -5.515 1.00 9.08 C ATOM 598 C PRO A 38 -7.288 4.100 -4.803 1.00 9.28 C ATOM 599 O PRO A 38 -6.888 4.526 -3.755 1.00 6.50 O ATOM 600 CB PRO A 38 -5.720 3.231 -6.704 1.00 10.31 C ATOM 601 CG PRO A 38 -5.608 1.962 -7.549 1.00 10.81 C ATOM 602 CD PRO A 38 -7.033 1.405 -7.382 1.00 12.00 C ATOM 0 HA PRO A 38 -6.040 2.519 -4.654 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.156 4.044 -7.284 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.736 3.565 -6.376 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.363 2.174 -8.590 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.846 1.278 -7.175 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.682 1.746 -8.189 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.032 0.315 -7.413 1.00 12.00 H new ATOM 610 N ASP A 39 -8.355 4.611 -5.406 1.00 11.20 N ATOM 611 CA ASP A 39 -9.153 5.681 -4.864 1.00 14.96 C ATOM 612 C ASP A 39 -9.672 5.511 -3.440 1.00 13.99 C ATOM 613 O ASP A 39 -9.858 6.487 -2.729 1.00 13.75 O ATOM 614 CB ASP A 39 -10.248 6.025 -5.906 1.00 24.16 C ATOM 615 CG ASP A 39 -11.017 7.249 -5.524 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.477 8.364 -5.861 1.00 35.55 O ATOM 617 OD2 ASP A 39 -12.143 7.233 -4.974 1.00 34.22 O ATOM 0 H ASP A 39 -8.690 4.277 -6.310 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.490 6.532 -4.710 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.786 6.176 -6.882 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.932 5.182 -6.005 1.00 24.16 H new ATOM 622 N GLN A 40 -9.880 4.264 -2.954 1.00 11.60 N ATOM 623 CA GLN A 40 -10.336 3.985 -1.623 1.00 10.76 C ATOM 624 C GLN A 40 -9.226 3.479 -0.744 1.00 8.01 C ATOM 625 O GLN A 40 -9.407 3.055 0.414 1.00 8.96 O ATOM 626 CB GLN A 40 -11.436 2.866 -1.875 1.00 11.14 C ATOM 627 CG GLN A 40 -12.521 2.866 -0.773 1.00 14.85 C ATOM 628 CD GLN A 40 -13.412 1.625 -0.978 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.411 0.738 -0.174 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.218 1.646 -2.045 1.00 18.16 N ATOM 0 H GLN A 40 -9.724 3.423 -3.510 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.714 4.864 -1.101 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.904 3.029 -2.846 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.957 1.888 -1.913 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.060 2.845 0.215 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.118 3.776 -0.827 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.178 2.427 -2.699 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.873 0.881 -2.204 1.00 18.16 H new ATOM 639 N GLN A 41 -7.991 3.482 -1.238 1.00 6.52 N ATOM 640 CA GLN A 41 -6.912 2.791 -0.537 1.00 3.87 C ATOM 641 C GLN A 41 -6.133 3.800 0.369 1.00 4.79 C ATOM 642 O GLN A 41 -5.629 4.775 -0.174 1.00 6.34 O ATOM 643 CB GLN A 41 -6.004 1.855 -1.326 1.00 4.20 C ATOM 644 CG GLN A 41 -6.828 0.677 -1.915 1.00 3.20 C ATOM 645 CD GLN A 41 -5.794 -0.155 -2.625 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.706 -0.325 -2.093 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.111 -0.652 -3.833 1.00 7.13 N ATOM 0 H GLN A 41 -7.715 3.945 -2.104 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.431 2.053 0.075 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.515 2.404 -2.131 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.217 1.469 -0.679 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.332 0.109 -1.133 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.599 1.030 -2.600 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.035 -0.479 -4.229 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.428 -1.202 -4.353 1.00 7.13 H new ATOM 656 N ARG A 42 -5.993 3.527 1.632 1.00 5.73 N ATOM 657 CA ARG A 42 -5.141 4.225 2.542 1.00 6.97 C ATOM 658 C ARG A 42 -4.099 3.246 2.963 1.00 7.15 C ATOM 659 O ARG A 42 -4.392 2.045 3.170 1.00 7.33 O ATOM 660 CB ARG A 42 -5.926 4.800 3.712 1.00 13.23 C ATOM 661 CG ARG A 42 -6.913 5.909 3.268 1.00 21.27 C ATOM 662 CD ARG A 42 -7.691 6.600 4.382 1.00 26.14 C ATOM 663 NE ARG A 42 -8.437 7.729 3.895 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.516 8.245 4.527 1.00 34.32 C ATOM 665 NH1 ARG A 42 -10.198 7.429 5.318 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.696 9.562 4.490 1.00 36.39 N ATOM 0 H ARG A 42 -6.502 2.765 2.079 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.674 5.092 2.074 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.479 4.000 4.204 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.232 5.207 4.447 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.353 6.667 2.719 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.628 5.473 2.570 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.373 5.887 4.845 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.999 6.929 5.158 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.135 8.165 3.024 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.901 6.459 5.428 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -11.020 7.771 5.817 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.030 10.154 3.994 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.500 9.980 4.957 1.00 36.39 H new ATOM 680 N LEU A 43 -2.836 3.682 2.895 1.00 4.65 N ATOM 681 CA LEU A 43 -1.678 2.860 3.209 1.00 3.51 C ATOM 682 C LEU A 43 -0.987 3.563 4.347 1.00 5.56 C ATOM 683 O LEU A 43 -0.517 4.712 4.225 1.00 4.19 O ATOM 684 CB LEU A 43 -0.750 2.591 1.953 1.00 3.74 C ATOM 685 CG LEU A 43 -1.348 1.541 1.002 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.590 1.775 -0.303 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.290 0.135 1.537 1.00 6.41 C ATOM 0 H LEU A 43 -2.594 4.632 2.615 1.00 4.65 H new ATOM 0 HA LEU A 43 -1.968 1.852 3.504 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.596 3.524 1.411 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.230 2.255 2.293 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.423 1.655 0.863 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.941 1.072 -1.059 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.764 2.795 -0.647 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.477 1.625 -0.136 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.730 -0.549 0.811 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.251 -0.144 1.715 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.846 0.078 2.473 1.00 6.41 H new ATOM 699 N ILE A 44 -0.861 2.847 5.448 1.00 4.58 N ATOM 700 CA ILE A 44 -0.176 3.397 6.634 1.00 5.55 C ATOM 701 C ILE A 44 1.049 2.564 6.844 1.00 5.46 C ATOM 702 O ILE A 44 1.045 1.313 6.871 1.00 6.04 O ATOM 703 CB ILE A 44 -1.169 3.272 7.862 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.462 4.105 7.515 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.473 3.782 9.090 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.567 4.052 8.586 1.00 13.90 C ATOM 0 H ILE A 44 -1.213 1.896 5.560 1.00 4.58 H new ATOM 0 HA ILE A 44 0.106 4.443 6.518 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.464 2.240 8.055 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.176 5.145 7.358 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.870 3.741 6.572 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.142 3.704 9.947 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.422 3.188 9.274 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.193 4.825 8.943 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.417 4.653 8.262 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.886 3.020 8.729 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.181 4.446 9.526 1.00 13.90 H new ATOM 718 N PHE A 45 2.188 3.209 7.217 1.00 6.75 N ATOM 719 CA PHE A 45 3.390 2.562 7.602 1.00 4.70 C ATOM 720 C PHE A 45 4.210 3.510 8.474 1.00 6.34 C ATOM 721 O PHE A 45 4.323 4.709 8.140 1.00 5.45 O ATOM 722 CB PHE A 45 4.235 2.098 6.353 1.00 5.51 C ATOM 723 CG PHE A 45 5.696 1.808 6.580 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.139 0.702 7.386 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.701 2.579 5.977 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.524 0.380 7.465 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.021 2.295 6.033 1.00 6.64 C ATOM 728 CZ PHE A 45 8.444 1.121 6.792 1.00 6.84 C ATOM 0 H PHE A 45 2.256 4.226 7.246 1.00 6.75 H new ATOM 0 HA PHE A 45 3.132 1.665 8.165 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.771 1.199 5.946 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.159 2.870 5.588 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.418 0.113 7.934 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.399 3.460 5.430 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.846 -0.459 8.064 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.744 2.920 5.530 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.487 0.842 6.819 1.00 6.84 H new ATOM 738 N ALA A 46 4.765 2.996 9.624 1.00 6.53 N ATOM 739 CA ALA A 46 5.631 3.698 10.623 1.00 7.15 C ATOM 740 C ALA A 46 4.926 4.919 11.272 1.00 9.00 C ATOM 741 O ALA A 46 5.481 5.953 11.608 1.00 11.15 O ATOM 742 CB ALA A 46 6.906 4.143 9.917 1.00 8.99 C ATOM 0 H ALA A 46 4.607 2.024 9.888 1.00 6.53 H new ATOM 0 HA ALA A 46 5.854 3.004 11.434 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.554 4.658 10.626 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.425 3.271 9.519 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.653 4.819 9.100 1.00 8.99 H new ATOM 748 N GLY A 47 3.600 4.777 11.543 1.00 9.35 N ATOM 749 CA GLY A 47 2.797 5.820 12.242 1.00 11.68 C ATOM 750 C GLY A 47 2.252 6.931 11.358 1.00 11.14 C ATOM 751 O GLY A 47 1.739 7.925 11.804 1.00 13.93 O ATOM 0 H GLY A 47 3.063 3.948 11.287 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.959 5.334 12.742 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.415 6.269 13.019 1.00 11.68 H new ATOM 755 N LYS A 48 2.347 6.870 10.016 1.00 10.47 N ATOM 756 CA LYS A 48 1.833 7.924 9.150 1.00 8.82 C ATOM 757 C LYS A 48 1.270 7.389 7.803 1.00 7.68 C ATOM 758 O LYS A 48 1.465 6.238 7.404 1.00 6.47 O ATOM 759 CB LYS A 48 3.026 8.854 8.828 1.00 9.74 C ATOM 760 CG LYS A 48 4.057 8.372 7.786 1.00 14.14 C ATOM 761 CD LYS A 48 5.056 9.460 7.461 1.00 16.32 C ATOM 762 CE LYS A 48 6.128 9.031 6.365 1.00 20.04 C ATOM 763 NZ LYS A 48 7.192 8.160 6.958 1.00 23.92 N ATOM 0 H LYS A 48 2.779 6.093 9.515 1.00 10.47 H new ATOM 0 HA LYS A 48 1.014 8.425 9.666 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.624 9.807 8.484 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.558 9.050 9.759 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.581 7.496 8.168 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.542 8.064 6.876 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.520 10.341 7.108 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.577 9.748 8.374 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.630 8.500 5.554 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.583 9.921 5.931 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.876 7.896 6.220 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.682 8.677 7.716 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.758 7.300 7.351 1.00 23.92 H new ATOM 777 N GLN A 49 0.562 8.310 7.108 1.00 8.89 N ATOM 778 CA GLN A 49 -0.015 8.127 5.747 1.00 7.18 C ATOM 779 C GLN A 49 0.984 8.094 4.599 1.00 8.23 C ATOM 780 O GLN A 49 1.664 9.125 4.305 1.00 9.70 O ATOM 781 CB GLN A 49 -1.112 9.123 5.433 1.00 11.67 C ATOM 782 CG GLN A 49 -2.267 9.026 6.482 1.00 15.82 C ATOM 783 CD GLN A 49 -3.113 7.805 6.243 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.156 7.179 5.187 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.776 7.378 7.302 1.00 20.67 N ATOM 0 H GLN A 49 0.368 9.236 7.490 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.437 7.124 5.810 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.702 10.133 5.429 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.505 8.935 4.434 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.848 8.991 7.487 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.889 9.920 6.427 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.735 7.903 8.175 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.329 6.523 7.247 1.00 20.67 H new ATOM 794 N LEU A 50 1.059 6.991 3.840 1.00 6.51 N ATOM 795 CA LEU A 50 1.693 6.926 2.500 1.00 7.41 C ATOM 796 C LEU A 50 0.881 7.577 1.395 1.00 8.27 C ATOM 797 O LEU A 50 -0.351 7.439 1.377 1.00 8.34 O ATOM 798 CB LEU A 50 1.876 5.430 2.167 1.00 7.13 C ATOM 799 CG LEU A 50 2.723 4.639 3.210 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.243 3.399 2.601 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.921 5.422 3.733 1.00 9.11 C ATOM 0 H LEU A 50 0.674 6.095 4.141 1.00 6.51 H new ATOM 0 HA LEU A 50 2.632 7.478 2.545 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.893 4.965 2.087 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.351 5.343 1.190 1.00 7.13 H new ATOM 0 HG LEU A 50 2.051 4.435 4.043 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.834 2.852 3.336 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.410 2.779 2.271 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.870 3.649 1.745 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.467 4.814 4.454 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.579 5.678 2.903 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.575 6.336 4.217 1.00 9.11 H new ATOM 813 N GLU A 51 1.512 8.324 0.455 1.00 9.43 N ATOM 814 CA GLU A 51 0.865 9.070 -0.648 1.00 11.90 C ATOM 815 C GLU A 51 1.257 8.654 -2.082 1.00 11.49 C ATOM 816 O GLU A 51 2.431 8.508 -2.364 1.00 9.88 O ATOM 817 CB GLU A 51 1.227 10.574 -0.505 1.00 16.56 C ATOM 818 CG GLU A 51 0.679 11.146 0.820 1.00 26.06 C ATOM 819 CD GLU A 51 0.889 12.610 1.160 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.248 13.495 0.525 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.694 12.882 2.124 1.00 33.44 O ATOM 0 H GLU A 51 2.527 8.426 0.446 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.197 8.846 -0.542 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.309 10.697 -0.539 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.816 11.133 -1.345 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.395 10.961 0.833 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.113 10.560 1.630 1.00 26.06 H new ATOM 828 N ASP A 52 0.238 8.426 -2.888 1.00 12.71 N ATOM 829 CA ASP A 52 0.175 7.833 -4.230 1.00 16.56 C ATOM 830 C ASP A 52 1.339 8.098 -5.181 1.00 15.83 C ATOM 831 O ASP A 52 1.932 7.144 -5.758 1.00 17.21 O ATOM 832 CB ASP A 52 -1.152 8.289 -4.890 1.00 21.05 C ATOM 833 CG ASP A 52 -2.412 7.965 -4.154 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.823 8.780 -3.227 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.995 6.877 -4.361 1.00 25.82 O ATOM 0 H ASP A 52 -0.700 8.686 -2.582 1.00 12.71 H new ATOM 0 HA ASP A 52 0.237 6.758 -4.064 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.108 9.369 -5.032 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.211 7.840 -5.881 1.00 21.05 H new ATOM 840 N GLY A 53 1.724 9.366 -5.382 1.00 15.00 N ATOM 841 CA GLY A 53 2.732 9.781 -6.327 1.00 11.77 C ATOM 842 C GLY A 53 4.178 9.529 -5.893 1.00 11.10 C ATOM 843 O GLY A 53 5.078 9.718 -6.676 1.00 11.25 O ATOM 0 H GLY A 53 1.319 10.147 -4.866 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.558 9.263 -7.270 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.608 10.847 -6.521 1.00 11.77 H new ATOM 847 N ARG A 54 4.359 9.106 -4.632 1.00 8.53 N ATOM 848 CA ARG A 54 5.737 8.884 -4.126 1.00 9.05 C ATOM 849 C ARG A 54 6.270 7.486 -4.450 1.00 8.96 C ATOM 850 O ARG A 54 5.476 6.611 -4.870 1.00 11.60 O ATOM 851 CB ARG A 54 5.841 9.029 -2.504 1.00 7.97 C ATOM 852 CG ARG A 54 5.166 10.313 -2.044 1.00 9.62 C ATOM 853 CD ARG A 54 5.751 11.590 -2.562 1.00 12.20 C ATOM 854 NE ARG A 54 4.828 12.766 -2.222 1.00 18.23 N ATOM 855 CZ ARG A 54 4.080 13.444 -3.041 1.00 22.08 C ATOM 856 NH1 ARG A 54 4.133 13.351 -4.348 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.071 14.181 -2.545 1.00 23.38 N ATOM 0 H ARG A 54 3.611 8.916 -3.965 1.00 8.53 H new ATOM 0 HA ARG A 54 6.325 9.652 -4.629 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.370 8.171 -2.024 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.887 9.031 -2.199 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.117 10.273 -2.338 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.191 10.342 -0.955 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.736 11.752 -2.125 1.00 12.20 H new ATOM 0 HD3 ARG A 54 5.888 11.525 -3.641 1.00 12.20 H new ATOM 0 HE ARG A 54 4.797 13.048 -1.242 1.00 18.23 H new ATOM 0 HH11 ARG A 54 4.796 12.712 -4.787 1.00 25.50 H new ATOM 0 HH12 ARG A 54 3.512 13.918 -4.925 1.00 25.50 H new ATOM 0 HH21 ARG A 54 2.902 14.202 -1.539 1.00 23.38 H new ATOM 0 HH22 ARG A 54 2.475 14.719 -3.174 1.00 23.38 H new ATOM 871 N THR A 55 7.596 7.166 -4.291 1.00 9.05 N ATOM 872 CA THR A 55 8.038 5.815 -4.386 1.00 9.03 C ATOM 873 C THR A 55 8.209 5.134 -3.056 1.00 8.15 C ATOM 874 O THR A 55 8.231 5.758 -1.966 1.00 5.91 O ATOM 875 CB THR A 55 9.361 5.592 -5.208 1.00 11.15 C ATOM 876 OG1 THR A 55 10.414 6.420 -4.762 1.00 11.95 O ATOM 877 CG2 THR A 55 9.209 5.797 -6.720 1.00 11.71 C ATOM 0 H THR A 55 8.333 7.845 -4.101 1.00 9.05 H new ATOM 0 HA THR A 55 7.213 5.362 -4.935 1.00 9.03 H new ATOM 0 HB THR A 55 9.597 4.543 -5.028 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.188 5.867 -4.527 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.168 5.624 -7.209 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.471 5.096 -7.110 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.880 6.817 -6.918 1.00 11.71 H new ATOM 885 N LEU A 56 8.313 3.763 -3.126 1.00 6.91 N ATOM 886 CA LEU A 56 8.678 2.933 -2.017 1.00 8.29 C ATOM 887 C LEU A 56 10.019 3.284 -1.384 1.00 8.05 C ATOM 888 O LEU A 56 10.229 3.311 -0.160 1.00 10.17 O ATOM 889 CB LEU A 56 8.565 1.457 -2.449 1.00 6.60 C ATOM 890 CG LEU A 56 7.139 0.837 -2.667 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.273 -0.547 -3.374 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.423 0.625 -1.301 1.00 8.64 C ATOM 0 H LEU A 56 8.135 3.238 -3.982 1.00 6.91 H new ATOM 0 HA LEU A 56 7.976 3.120 -1.204 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.120 1.343 -3.380 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.075 0.854 -1.698 1.00 6.60 H new ATOM 0 HG LEU A 56 6.556 1.523 -3.282 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.282 -0.976 -3.525 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.763 -0.417 -4.339 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.868 -1.217 -2.753 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.436 0.195 -1.470 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.013 -0.052 -0.682 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.318 1.583 -0.792 1.00 8.64 H new ATOM 904 N SER A 57 11.040 3.496 -2.226 1.00 8.92 N ATOM 905 CA SER A 57 12.329 3.905 -1.750 1.00 9.00 C ATOM 906 C SER A 57 12.453 5.217 -1.071 1.00 9.44 C ATOM 907 O SER A 57 13.141 5.452 -0.068 1.00 10.91 O ATOM 908 CB SER A 57 13.288 3.958 -2.990 1.00 10.32 C ATOM 909 OG SER A 57 12.819 4.800 -4.030 1.00 13.59 O ATOM 0 H SER A 57 10.978 3.386 -3.238 1.00 8.92 H new ATOM 0 HA SER A 57 12.565 3.171 -0.980 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.269 4.305 -2.666 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.420 2.949 -3.381 1.00 10.32 H new ATOM 0 HG SER A 57 13.460 4.792 -4.772 1.00 13.59 H new ATOM 915 N ASP A 58 11.645 6.151 -1.555 1.00 9.11 N ATOM 916 CA ASP A 58 11.500 7.445 -0.961 1.00 7.91 C ATOM 917 C ASP A 58 10.757 7.515 0.431 1.00 9.12 C ATOM 918 O ASP A 58 11.006 8.322 1.382 1.00 8.61 O ATOM 919 CB ASP A 58 10.746 8.382 -1.991 1.00 8.41 C ATOM 920 CG ASP A 58 10.865 9.848 -1.583 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.988 10.259 -1.192 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.841 10.596 -1.644 1.00 11.70 O ATOM 0 H ASP A 58 11.069 6.014 -2.385 1.00 9.11 H new ATOM 0 HA ASP A 58 12.517 7.768 -0.739 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.164 8.243 -2.988 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.695 8.099 -2.044 1.00 8.41 H new ATOM 927 N TYR A 59 9.928 6.511 0.673 1.00 7.97 N ATOM 928 CA TYR A 59 9.428 6.238 2.023 1.00 8.45 C ATOM 929 C TYR A 59 10.253 5.236 2.856 1.00 10.98 C ATOM 930 O TYR A 59 9.867 4.970 3.996 1.00 12.95 O ATOM 931 CB TYR A 59 7.973 5.674 1.879 1.00 7.94 C ATOM 932 CG TYR A 59 6.989 6.728 1.646 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.844 7.767 2.631 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.047 6.760 0.566 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.929 8.801 2.470 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.043 7.758 0.546 1.00 6.52 C ATOM 937 CZ TYR A 59 5.061 8.840 1.429 1.00 6.76 C ATOM 938 OH TYR A 59 4.138 9.826 1.315 1.00 7.63 O ATOM 0 H TYR A 59 9.585 5.870 -0.042 1.00 7.97 H new ATOM 0 HA TYR A 59 9.488 7.182 2.565 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.942 4.962 1.054 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.707 5.126 2.783 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.461 7.743 3.517 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.103 6.028 -0.226 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.909 9.599 3.197 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.240 7.680 -0.172 1.00 6.52 H new ATOM 0 HH TYR A 59 4.483 10.646 1.726 1.00 7.63 H new ATOM 948 N ASN A 60 11.312 4.711 2.275 1.00 12.38 N ATOM 949 CA ASN A 60 12.251 3.873 3.005 1.00 13.94 C ATOM 950 C ASN A 60 11.675 2.534 3.397 1.00 14.16 C ATOM 951 O ASN A 60 11.913 1.943 4.474 1.00 14.26 O ATOM 952 CB ASN A 60 12.947 4.547 4.246 1.00 19.23 C ATOM 953 CG ASN A 60 14.373 3.989 4.621 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.923 3.035 4.104 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.960 4.646 5.682 1.00 24.09 N ATOM 0 H ASN A 60 11.548 4.849 1.292 1.00 12.38 H new ATOM 0 HA ASN A 60 13.039 3.715 2.269 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.036 5.616 4.053 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.294 4.433 5.111 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.863 4.333 6.039 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.492 5.445 6.109 1.00 24.09 H new ATOM 962 N ILE A 61 10.927 1.922 2.447 1.00 11.08 N ATOM 963 CA ILE A 61 10.249 0.659 2.583 1.00 11.78 C ATOM 964 C ILE A 61 11.181 -0.358 1.924 1.00 13.74 C ATOM 965 O ILE A 61 11.401 -0.385 0.740 1.00 14.60 O ATOM 966 CB ILE A 61 8.832 0.698 1.997 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.966 1.869 2.568 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.057 -0.559 2.289 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.776 2.228 1.800 1.00 11.42 C ATOM 0 H ILE A 61 10.788 2.338 1.526 1.00 11.08 H new ATOM 0 HA ILE A 61 10.069 0.387 3.623 1.00 11.78 H new ATOM 0 HB ILE A 61 8.996 0.825 0.927 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.654 1.603 3.578 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.598 2.753 2.652 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.061 -0.482 1.853 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.576 -1.415 1.858 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.972 -0.692 3.368 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.259 3.051 2.294 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.070 2.535 0.796 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.111 1.367 1.736 1.00 11.42 H new ATOM 981 N GLN A 62 11.766 -1.215 2.766 1.00 13.97 N ATOM 982 CA GLN A 62 12.726 -2.254 2.457 1.00 15.52 C ATOM 983 C GLN A 62 12.220 -3.696 2.237 1.00 13.94 C ATOM 984 O GLN A 62 11.016 -3.943 2.305 1.00 12.15 O ATOM 985 CB GLN A 62 13.846 -2.192 3.536 1.00 19.53 C ATOM 986 CG GLN A 62 14.559 -0.937 3.698 1.00 26.38 C ATOM 987 CD GLN A 62 15.215 -0.447 2.472 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.514 -1.228 1.555 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.450 0.867 2.401 1.00 32.71 N ATOM 0 H GLN A 62 11.555 -1.189 3.764 1.00 13.97 H new ATOM 0 HA GLN A 62 13.082 -2.022 1.453 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.401 -2.451 4.497 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.578 -2.966 3.305 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.860 -0.178 4.049 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.313 -1.059 4.475 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.189 1.475 3.177 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.891 1.262 1.570 1.00 32.71 H new ATOM 998 N LYS A 63 13.175 -4.646 1.910 1.00 11.73 N ATOM 999 CA LYS A 63 12.759 -6.008 1.715 1.00 11.97 C ATOM 1000 C LYS A 63 12.058 -6.639 2.900 1.00 10.41 C ATOM 1001 O LYS A 63 12.552 -6.646 4.037 1.00 9.59 O ATOM 1002 CB LYS A 63 13.976 -6.861 1.321 1.00 13.73 C ATOM 1003 CG LYS A 63 15.148 -6.756 2.294 1.00 16.98 C ATOM 1004 CD LYS A 63 16.411 -7.376 1.758 1.00 20.19 C ATOM 1005 CE LYS A 63 17.772 -6.927 2.344 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.868 -7.539 1.586 1.00 25.97 N ATOM 0 H LYS A 63 14.172 -4.466 1.791 1.00 11.73 H new ATOM 0 HA LYS A 63 12.015 -5.979 0.919 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.668 -7.904 1.250 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.312 -6.560 0.329 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.332 -5.706 2.521 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.880 -7.242 3.232 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.333 -8.454 1.895 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.438 -7.193 0.684 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.854 -5.841 2.306 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.839 -7.215 3.393 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 19.779 -7.233 1.985 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 18.795 -8.575 1.644 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.809 -7.243 0.591 1.00 25.97 H new ATOM 1020 N GLU A 64 10.941 -7.384 2.598 1.00 10.04 N ATOM 1021 CA GLU A 64 10.049 -8.087 3.451 1.00 10.94 C ATOM 1022 C GLU A 64 9.284 -7.169 4.450 1.00 9.74 C ATOM 1023 O GLU A 64 8.794 -7.604 5.476 1.00 9.42 O ATOM 1024 CB GLU A 64 10.821 -9.243 4.195 1.00 18.31 C ATOM 1025 CG GLU A 64 11.582 -10.219 3.247 1.00 24.16 C ATOM 1026 CD GLU A 64 12.133 -11.393 4.105 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.262 -11.198 4.598 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.513 -12.502 4.170 1.00 31.72 O ATOM 0 H GLU A 64 10.654 -7.487 1.625 1.00 10.04 H new ATOM 0 HA GLU A 64 9.275 -8.521 2.818 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.534 -8.799 4.890 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.109 -9.815 4.791 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.914 -10.595 2.472 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.397 -9.701 2.742 1.00 24.16 H new ATOM 1035 N SER A 65 9.188 -5.872 4.124 1.00 6.85 N ATOM 1036 CA SER A 65 8.523 -4.903 4.951 1.00 6.90 C ATOM 1037 C SER A 65 7.027 -4.934 4.868 1.00 4.72 C ATOM 1038 O SER A 65 6.361 -5.502 4.041 1.00 3.91 O ATOM 1039 CB SER A 65 9.110 -3.500 4.901 1.00 7.28 C ATOM 1040 OG SER A 65 8.841 -2.770 6.154 1.00 10.56 O ATOM 0 H SER A 65 9.579 -5.481 3.267 1.00 6.85 H new ATOM 0 HA SER A 65 8.751 -5.248 5.960 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.185 -3.558 4.733 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.685 -2.954 4.059 1.00 7.28 H new ATOM 0 HG SER A 65 9.229 -1.872 6.099 1.00 10.56 H new ATOM 1046 N THR A 66 6.376 -4.374 5.903 1.00 4.48 N ATOM 1047 CA THR A 66 4.941 -4.532 6.083 1.00 3.80 C ATOM 1048 C THR A 66 4.199 -3.210 6.121 1.00 4.60 C ATOM 1049 O THR A 66 4.444 -2.300 6.846 1.00 5.33 O ATOM 1050 CB THR A 66 4.562 -5.302 7.367 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.164 -6.622 7.422 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.067 -5.513 7.463 1.00 3.40 C ATOM 0 H THR A 66 6.830 -3.810 6.622 1.00 4.48 H new ATOM 0 HA THR A 66 4.640 -5.108 5.208 1.00 3.80 H new ATOM 0 HB THR A 66 4.930 -4.685 8.186 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.897 -7.069 8.252 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.834 -6.058 8.378 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.563 -4.546 7.478 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.725 -6.087 6.602 1.00 3.40 H new ATOM 1060 N LEU A 67 3.146 -3.147 5.308 1.00 4.17 N ATOM 1061 CA LEU A 67 2.264 -2.001 5.140 1.00 3.85 C ATOM 1062 C LEU A 67 0.905 -2.391 5.612 1.00 3.80 C ATOM 1063 O LEU A 67 0.393 -3.517 5.462 1.00 5.54 O ATOM 1064 CB LEU A 67 2.251 -1.512 3.644 1.00 7.18 C ATOM 1065 CG LEU A 67 3.691 -1.409 2.985 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.583 -0.908 1.520 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.620 -0.370 3.716 1.00 11.66 C ATOM 0 H LEU A 67 2.874 -3.935 4.721 1.00 4.17 H new ATOM 0 HA LEU A 67 2.623 -1.159 5.732 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.641 -2.196 3.054 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.770 -0.535 3.596 1.00 7.18 H new ATOM 0 HG LEU A 67 4.113 -2.411 3.055 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.580 -0.843 1.083 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.978 -1.605 0.941 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.116 0.077 1.506 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.592 -0.341 3.223 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.163 0.619 3.675 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.750 -0.667 4.757 1.00 11.66 H new ATOM 1079 N HIS A 68 0.177 -1.408 6.204 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.235 -1.654 6.621 1.00 4.17 C ATOM 1081 C HIS A 68 -2.110 -1.129 5.463 1.00 5.32 C ATOM 1082 O HIS A 68 -1.835 -0.054 4.948 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.606 -0.878 7.855 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.670 -1.240 9.025 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.544 -0.563 9.237 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.642 -2.275 9.928 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.199 -1.134 10.302 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.468 -2.139 10.773 1.00 16.30 N ATOM 0 H HIS A 68 0.525 -0.469 6.399 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.372 -2.713 6.838 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.545 0.191 7.651 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.639 -1.092 8.129 1.00 5.57 H new ATOM 0 HD1 HIS A 68 0.884 0.226 8.688 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.367 -3.074 9.979 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.154 -0.817 10.693 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.155 -1.853 5.100 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.146 -1.427 4.153 1.00 3.97 C ATOM 1098 C LEU A 69 -5.465 -1.153 4.935 1.00 5.07 C ATOM 1099 O LEU A 69 -5.967 -1.994 5.658 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.333 -2.525 3.140 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.437 -2.236 2.165 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.193 -1.048 1.177 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.486 -3.418 1.207 1.00 9.96 C ATOM 0 H LEU A 69 -3.334 -2.784 5.475 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.846 -0.519 3.631 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.401 -2.671 2.594 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.548 -3.459 3.659 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.308 -2.024 2.785 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.058 -0.935 0.523 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.044 -0.129 1.743 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.307 -1.251 0.576 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.276 -3.259 0.473 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.528 -3.511 0.695 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.689 -4.331 1.766 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.905 0.099 4.825 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.075 0.595 5.508 1.00 6.26 C ATOM 1117 C VAL A 70 -7.976 1.216 4.328 1.00 9.22 C ATOM 1118 O VAL A 70 -7.466 2.022 3.564 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.737 1.568 6.564 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.062 2.054 7.222 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.785 0.966 7.624 1.00 8.54 C ATOM 0 H VAL A 70 -5.443 0.801 4.246 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.608 -0.184 6.053 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.207 2.409 6.117 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.835 2.775 8.007 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.692 2.525 6.467 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.588 1.202 7.653 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.563 1.717 8.382 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.261 0.106 8.094 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.859 0.650 7.144 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.237 0.811 4.184 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.076 1.287 3.121 1.00 16.06 C ATOM 1133 C LEU A 71 -10.835 2.494 3.552 1.00 18.09 C ATOM 1134 O LEU A 71 -11.159 2.661 4.710 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.878 0.040 2.548 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.011 -1.173 2.190 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.870 -2.209 1.494 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -8.812 -0.827 1.314 1.00 19.57 C ATOM 0 H LEU A 71 -9.692 0.144 4.808 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.526 1.678 2.265 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.620 -0.267 3.285 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.423 0.354 1.658 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.607 -1.563 3.124 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.259 -3.074 1.237 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.677 -2.519 2.158 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.293 -1.780 0.585 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.244 -1.733 1.100 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.159 -0.387 0.379 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.174 -0.113 1.836 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.240 3.403 2.623 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.890 4.699 2.899 1.00 25.83 C ATOM 1152 C ARG A 72 -13.432 4.573 3.064 1.00 27.74 C ATOM 1153 O ARG A 72 -14.149 3.859 2.377 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.511 5.701 1.796 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.928 7.157 1.990 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.128 8.062 1.087 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.602 9.468 1.490 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.093 10.602 1.049 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.119 10.613 0.161 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.615 11.797 1.353 1.00 35.02 N ATOM 0 H ARG A 72 -11.114 3.239 1.624 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.525 5.068 3.857 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.428 5.675 1.676 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.944 5.349 0.859 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.991 7.268 1.776 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.780 7.448 3.030 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.056 7.939 1.241 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.325 7.857 0.035 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.374 9.529 2.154 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.746 9.734 -0.197 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.739 11.500 -0.168 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.441 11.856 1.949 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -11.187 12.648 0.989 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.913 5.287 4.054 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.307 5.579 4.273 1.00 30.76 C ATOM 1176 C LEU A 73 -15.554 7.073 4.437 1.00 32.18 C ATOM 1177 O LEU A 73 -14.822 7.770 5.142 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.964 4.834 5.400 1.00 30.53 C ATOM 1179 CG LEU A 73 -15.940 3.213 5.287 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.326 2.620 6.624 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.922 2.688 4.203 1.00 29.11 C ATOM 0 H LEU A 73 -13.310 5.701 4.765 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.782 5.215 3.362 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.478 5.121 6.332 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.002 5.159 5.469 1.00 30.53 H new ATOM 0 HG LEU A 73 -14.932 2.914 5.001 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.312 1.532 6.557 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.617 2.946 7.385 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.327 2.954 6.895 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.872 1.600 4.163 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.938 2.996 4.452 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.646 3.100 3.232 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.514 7.591 3.677 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.425 8.964 3.119 1.00 35.33 C ATOM 1195 C ARG A 74 -16.676 10.111 4.151 1.00 36.22 C ATOM 1196 O ARG A 74 -16.442 11.279 3.861 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.241 9.144 1.828 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.627 8.281 0.688 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.337 8.832 0.085 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.703 7.791 -0.802 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.842 8.039 -1.789 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.273 9.278 -1.950 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.565 7.072 -2.625 1.00 41.93 N ATOM 0 H ARG A 74 -17.368 7.092 3.425 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.375 9.067 2.844 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.277 8.852 1.999 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.250 10.194 1.536 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.431 7.281 1.075 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.366 8.176 -0.106 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.550 9.733 -0.491 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.646 9.116 0.879 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.953 6.817 -0.633 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.506 10.034 -1.306 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.617 9.443 -2.713 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.004 6.158 -2.512 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.910 7.232 -3.390 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.126 9.781 5.370 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.074 10.675 6.509 1.00 36.07 C ATOM 1219 C GLY A 75 -15.792 10.875 7.194 1.00 36.16 C ATOM 1220 O GLY A 75 -15.581 11.952 7.807 1.00 36.26 O ATOM 0 H GLY A 75 -17.539 8.873 5.583 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -17.427 11.652 6.178 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.789 10.311 7.247 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.841 9.928 7.036 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.538 10.045 7.694 1.00 36.19 C ATOM 1226 C GLY A 76 -12.375 9.627 6.767 1.00 36.20 C ATOM 1227 O GLY A 76 -11.845 10.346 5.849 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.956 8.473 6.914 1.00 0.00 O ATOM 0 H GLY A 76 -14.956 9.090 6.466 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.389 11.075 8.019 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.528 9.423 8.589 1.00 36.19 H new TER 1232 GLY A 76