USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 593 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 39 HIS :FLIP no HE2:sc= -8.76! C(o=-10!,f=-8.8!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.0857 K(o=-8.8,f=-11) USER MOD Set 2.1: A 49 GLN : amide:sc= -0.319 K(o=-0.64,f=-1.2) USER MOD Set 2.2: A 57 ASN : amide:sc= -0.318 K(o=-0.64,f=-1.7) USER MOD Set 3.1: A 21 THR OG1 : rot -120:sc= 0 USER MOD Set 3.2: A 33 THR OG1 : rot -90:sc= -1.02 USER MOD Set 4.1: A 26 HIS : no HD1:sc= -0.65 K(o=-1.8,f=-5) USER MOD Set 4.2: A 55 THR OG1 : rot -117:sc= -1.17 USER MOD Set 5.1: A 15 HIS : no HD1:sc= -2.85 K(o=-2.7,f=-8.8!) USER MOD Set 5.2: A 20 SER OG : rot -146:sc= 0.116 USER MOD Set 6.1: A 5 LYS NZ :NH3+ 164:sc= 0.964 (180deg=0) USER MOD Set 6.2: A 7 TYR OH : rot 180:sc= 0.725 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0543 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.81 X(o=-1.8,f=-1.4) USER MOD Single : A 17 HIS :FLIP no HD1:sc= -0.37 F(o=-1.2,f=-0.37) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0408 X(o=-0.041,f=-0.49) USER MOD Single : A 28 LYS NZ :NH3+ -168:sc= 0.866 (180deg=0.755) USER MOD Single : A 30 TYR OH : rot 180:sc= -0.141 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0.00753 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot -170:sc= 0.1 USER MOD Single : A 72 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0634) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -1.37 X(o=-1.4,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.051 -1.895 0.360 1.00 1.35 N ATOM 66 CA LYS A 5 -13.543 -1.052 -0.712 1.00 0.92 C ATOM 67 C LYS A 5 -12.977 -1.597 -2.009 1.00 1.11 C ATOM 68 O LYS A 5 -12.054 -1.015 -2.550 1.00 2.25 O ATOM 69 CB LYS A 5 -13.131 0.413 -0.490 1.00 1.13 C ATOM 70 CG LYS A 5 -14.197 1.165 0.312 1.00 1.27 C ATOM 71 CD LYS A 5 -14.033 2.679 0.123 1.00 1.85 C ATOM 72 CE LYS A 5 -14.955 3.153 -1.015 1.00 2.93 C ATOM 73 NZ LYS A 5 -14.512 4.421 -1.634 1.00 4.24 N ATOM 0 HA LYS A 5 -14.632 -1.065 -0.744 1.00 0.92 H new ATOM 0 HB2 LYS A 5 -12.178 0.451 0.039 1.00 1.13 H new ATOM 0 HB3 LYS A 5 -12.981 0.903 -1.452 1.00 1.13 H new ATOM 0 HG2 LYS A 5 -15.191 0.856 -0.012 1.00 1.27 H new ATOM 0 HG3 LYS A 5 -14.113 0.912 1.369 1.00 1.27 H new ATOM 0 HD2 LYS A 5 -14.279 3.201 1.047 1.00 1.85 H new ATOM 0 HD3 LYS A 5 -12.995 2.918 -0.111 1.00 1.85 H new ATOM 0 HE2 LYS A 5 -15.003 2.379 -1.781 1.00 2.93 H new ATOM 0 HE3 LYS A 5 -15.965 3.279 -0.626 1.00 2.93 H new ATOM 0 HZ1 LYS A 5 -14.995 4.549 -2.546 1.00 4.24 H new ATOM 0 HZ2 LYS A 5 -14.746 5.215 -1.004 1.00 4.24 H new ATOM 0 HZ3 LYS A 5 -13.484 4.392 -1.787 1.00 4.24 H new ATOM 87 N TYR A 6 -13.508 -2.730 -2.469 1.00 0.84 N ATOM 88 CA TYR A 6 -13.240 -3.366 -3.740 1.00 0.79 C ATOM 89 C TYR A 6 -12.913 -2.312 -4.795 1.00 0.70 C ATOM 90 O TYR A 6 -13.815 -1.699 -5.361 1.00 0.73 O ATOM 91 CB TYR A 6 -14.465 -4.186 -4.161 1.00 0.90 C ATOM 92 CG TYR A 6 -14.826 -5.307 -3.214 1.00 0.93 C ATOM 93 CD1 TYR A 6 -14.037 -6.471 -3.170 1.00 1.83 C ATOM 94 CD2 TYR A 6 -15.954 -5.187 -2.382 1.00 2.22 C ATOM 95 CE1 TYR A 6 -14.370 -7.513 -2.288 1.00 1.80 C ATOM 96 CE2 TYR A 6 -16.287 -6.220 -1.490 1.00 2.59 C ATOM 97 CZ TYR A 6 -15.486 -7.384 -1.434 1.00 1.59 C ATOM 98 OH TYR A 6 -15.763 -8.375 -0.542 1.00 2.02 O ATOM 0 H TYR A 6 -14.184 -3.258 -1.917 1.00 0.84 H new ATOM 0 HA TYR A 6 -12.381 -4.030 -3.643 1.00 0.79 H new ATOM 0 HB2 TYR A 6 -15.320 -3.516 -4.254 1.00 0.90 H new ATOM 0 HB3 TYR A 6 -14.282 -4.607 -5.149 1.00 0.90 H new ATOM 0 HD1 TYR A 6 -13.175 -6.564 -3.814 1.00 1.83 H new ATOM 0 HD2 TYR A 6 -16.566 -4.298 -2.429 1.00 2.22 H new ATOM 0 HE1 TYR A 6 -13.772 -8.412 -2.264 1.00 1.80 H new ATOM 0 HE2 TYR A 6 -17.151 -6.125 -0.850 1.00 2.59 H new ATOM 0 HH TYR A 6 -16.561 -8.137 -0.026 1.00 2.02 H new ATOM 108 N TYR A 7 -11.632 -2.083 -5.041 1.00 0.65 N ATOM 109 CA TYR A 7 -11.147 -1.088 -5.956 1.00 0.57 C ATOM 110 C TYR A 7 -10.581 -1.770 -7.185 1.00 0.60 C ATOM 111 O TYR A 7 -10.180 -2.927 -7.137 1.00 0.66 O ATOM 112 CB TYR A 7 -10.060 -0.277 -5.255 1.00 0.54 C ATOM 113 CG TYR A 7 -10.562 0.814 -4.342 1.00 0.56 C ATOM 114 CD1 TYR A 7 -11.525 1.735 -4.791 1.00 1.70 C ATOM 115 CD2 TYR A 7 -10.067 0.899 -3.031 1.00 1.81 C ATOM 116 CE1 TYR A 7 -11.949 2.779 -3.957 1.00 1.65 C ATOM 117 CE2 TYR A 7 -10.516 1.911 -2.175 1.00 1.94 C ATOM 118 CZ TYR A 7 -11.421 2.879 -2.652 1.00 0.79 C ATOM 119 OH TYR A 7 -11.674 3.982 -1.895 1.00 1.01 O ATOM 0 H TYR A 7 -10.884 -2.608 -4.588 1.00 0.65 H new ATOM 0 HA TYR A 7 -11.956 -0.426 -6.265 1.00 0.57 H new ATOM 0 HB2 TYR A 7 -9.439 -0.958 -4.674 1.00 0.54 H new ATOM 0 HB3 TYR A 7 -9.418 0.172 -6.013 1.00 0.54 H new ATOM 0 HD1 TYR A 7 -11.940 1.638 -5.783 1.00 1.70 H new ATOM 0 HD2 TYR A 7 -9.338 0.182 -2.682 1.00 1.81 H new ATOM 0 HE1 TYR A 7 -12.672 3.499 -4.310 1.00 1.65 H new ATOM 0 HE2 TYR A 7 -10.170 1.950 -1.153 1.00 1.94 H new ATOM 0 HH TYR A 7 -11.236 3.888 -1.023 1.00 1.01 H new ATOM 129 N THR A 8 -10.504 -1.038 -8.288 1.00 0.64 N ATOM 130 CA THR A 8 -10.051 -1.577 -9.555 1.00 0.69 C ATOM 131 C THR A 8 -8.630 -1.111 -9.799 1.00 0.70 C ATOM 132 O THR A 8 -8.290 -0.007 -9.396 1.00 0.72 O ATOM 133 CB THR A 8 -10.981 -1.054 -10.651 1.00 0.72 C ATOM 134 OG1 THR A 8 -11.433 0.250 -10.343 1.00 0.68 O ATOM 135 CG2 THR A 8 -12.199 -1.958 -10.735 1.00 0.98 C ATOM 0 H THR A 8 -10.756 -0.050 -8.325 1.00 0.64 H new ATOM 0 HA THR A 8 -10.069 -2.667 -9.551 1.00 0.69 H new ATOM 0 HB THR A 8 -10.431 -1.038 -11.592 1.00 0.72 H new ATOM 0 HG1 THR A 8 -12.025 0.568 -11.056 1.00 0.68 H new ATOM 0 HG21 THR A 8 -12.869 -1.594 -11.514 1.00 0.98 H new ATOM 0 HG22 THR A 8 -11.883 -2.973 -10.974 1.00 0.98 H new ATOM 0 HG23 THR A 8 -12.720 -1.956 -9.778 1.00 0.98 H new ATOM 143 N LEU A 9 -7.805 -1.917 -10.475 1.00 0.70 N ATOM 144 CA LEU A 9 -6.393 -1.600 -10.705 1.00 0.70 C ATOM 145 C LEU A 9 -6.206 -0.160 -11.152 1.00 0.68 C ATOM 146 O LEU A 9 -5.362 0.547 -10.614 1.00 0.63 O ATOM 147 CB LEU A 9 -5.740 -2.527 -11.739 1.00 0.79 C ATOM 148 CG LEU A 9 -5.800 -4.019 -11.398 1.00 0.87 C ATOM 149 CD1 LEU A 9 -5.645 -4.259 -9.897 1.00 0.93 C ATOM 150 CD2 LEU A 9 -7.120 -4.610 -11.881 1.00 1.08 C ATOM 0 H LEU A 9 -8.098 -2.807 -10.878 1.00 0.70 H new ATOM 0 HA LEU A 9 -5.901 -1.751 -9.744 1.00 0.70 H new ATOM 0 HB2 LEU A 9 -6.224 -2.370 -12.703 1.00 0.79 H new ATOM 0 HB3 LEU A 9 -4.696 -2.238 -11.856 1.00 0.79 H new ATOM 0 HG LEU A 9 -4.970 -4.511 -11.905 1.00 0.87 H new ATOM 0 HD11 LEU A 9 -5.693 -5.329 -9.693 1.00 0.93 H new ATOM 0 HD12 LEU A 9 -4.684 -3.868 -9.563 1.00 0.93 H new ATOM 0 HD13 LEU A 9 -6.448 -3.751 -9.363 1.00 0.93 H new ATOM 0 HD21 LEU A 9 -7.155 -5.671 -11.635 1.00 1.08 H new ATOM 0 HD22 LEU A 9 -7.949 -4.097 -11.393 1.00 1.08 H new ATOM 0 HD23 LEU A 9 -7.201 -4.485 -12.961 1.00 1.08 H new ATOM 162 N GLU A 10 -7.003 0.265 -12.133 1.00 0.79 N ATOM 163 CA GLU A 10 -6.985 1.627 -12.638 1.00 0.81 C ATOM 164 C GLU A 10 -7.192 2.637 -11.510 1.00 0.69 C ATOM 165 O GLU A 10 -6.405 3.567 -11.381 1.00 0.72 O ATOM 166 CB GLU A 10 -8.061 1.797 -13.719 1.00 0.97 C ATOM 167 CG GLU A 10 -7.438 2.382 -14.985 1.00 1.59 C ATOM 168 CD GLU A 10 -8.520 2.913 -15.923 1.00 2.04 C ATOM 169 OE1 GLU A 10 -9.068 2.090 -16.688 1.00 2.40 O ATOM 170 OE2 GLU A 10 -8.785 4.133 -15.854 1.00 3.10 O ATOM 0 H GLU A 10 -7.683 -0.336 -12.599 1.00 0.79 H new ATOM 0 HA GLU A 10 -6.006 1.818 -13.078 1.00 0.81 H new ATOM 0 HB2 GLU A 10 -8.521 0.834 -13.941 1.00 0.97 H new ATOM 0 HB3 GLU A 10 -8.853 2.453 -13.356 1.00 0.97 H new ATOM 0 HG2 GLU A 10 -6.752 3.187 -14.720 1.00 1.59 H new ATOM 0 HG3 GLU A 10 -6.851 1.618 -15.494 1.00 1.59 H new ATOM 177 N GLU A 11 -8.213 2.433 -10.671 1.00 0.66 N ATOM 178 CA GLU A 11 -8.487 3.285 -9.521 1.00 0.58 C ATOM 179 C GLU A 11 -7.250 3.375 -8.629 1.00 0.45 C ATOM 180 O GLU A 11 -6.825 4.457 -8.238 1.00 0.40 O ATOM 181 CB GLU A 11 -9.689 2.741 -8.732 1.00 0.68 C ATOM 182 CG GLU A 11 -9.978 3.589 -7.493 1.00 1.01 C ATOM 183 CD GLU A 11 -10.402 5.012 -7.858 1.00 1.08 C ATOM 184 OE1 GLU A 11 -11.396 5.129 -8.606 1.00 1.44 O ATOM 185 OE2 GLU A 11 -9.742 5.968 -7.401 1.00 2.31 O ATOM 0 H GLU A 11 -8.875 1.664 -10.776 1.00 0.66 H new ATOM 0 HA GLU A 11 -8.733 4.287 -9.872 1.00 0.58 H new ATOM 0 HB2 GLU A 11 -10.569 2.723 -9.375 1.00 0.68 H new ATOM 0 HB3 GLU A 11 -9.492 1.712 -8.432 1.00 0.68 H new ATOM 0 HG2 GLU A 11 -10.765 3.116 -6.906 1.00 1.01 H new ATOM 0 HG3 GLU A 11 -9.089 3.626 -6.864 1.00 1.01 H new ATOM 192 N ILE A 12 -6.622 2.245 -8.307 1.00 0.43 N ATOM 193 CA ILE A 12 -5.440 2.283 -7.458 1.00 0.36 C ATOM 194 C ILE A 12 -4.313 3.042 -8.159 1.00 0.35 C ATOM 195 O ILE A 12 -3.544 3.777 -7.536 1.00 0.36 O ATOM 196 CB ILE A 12 -5.045 0.850 -7.091 1.00 0.41 C ATOM 197 CG1 ILE A 12 -6.196 0.232 -6.294 1.00 0.46 C ATOM 198 CG2 ILE A 12 -3.750 0.781 -6.281 1.00 0.49 C ATOM 199 CD1 ILE A 12 -6.586 -1.089 -6.927 1.00 0.70 C ATOM 0 H ILE A 12 -6.905 1.315 -8.614 1.00 0.43 H new ATOM 0 HA ILE A 12 -5.651 2.820 -6.533 1.00 0.36 H new ATOM 0 HB ILE A 12 -4.860 0.297 -8.012 1.00 0.41 H new ATOM 0 HG12 ILE A 12 -5.895 0.078 -5.258 1.00 0.46 H new ATOM 0 HG13 ILE A 12 -7.050 0.909 -6.281 1.00 0.46 H new ATOM 0 HG21 ILE A 12 -3.520 -0.259 -6.050 1.00 0.49 H new ATOM 0 HG22 ILE A 12 -2.934 1.212 -6.861 1.00 0.49 H new ATOM 0 HG23 ILE A 12 -3.871 1.341 -5.353 1.00 0.49 H new ATOM 0 HD11 ILE A 12 -7.406 -1.534 -6.364 1.00 0.70 H new ATOM 0 HD12 ILE A 12 -6.903 -0.920 -7.956 1.00 0.70 H new ATOM 0 HD13 ILE A 12 -5.730 -1.764 -6.917 1.00 0.70 H new ATOM 211 N LYS A 13 -4.259 2.940 -9.483 1.00 0.39 N ATOM 212 CA LYS A 13 -3.287 3.628 -10.316 1.00 0.45 C ATOM 213 C LYS A 13 -3.795 5.018 -10.689 1.00 0.53 C ATOM 214 O LYS A 13 -3.301 5.616 -11.641 1.00 0.93 O ATOM 215 CB LYS A 13 -2.989 2.765 -11.543 1.00 0.60 C ATOM 216 CG LYS A 13 -2.316 1.455 -11.102 1.00 1.04 C ATOM 217 CD LYS A 13 -2.522 0.340 -12.129 1.00 1.08 C ATOM 218 CE LYS A 13 -1.202 -0.060 -12.797 1.00 1.89 C ATOM 219 NZ LYS A 13 -1.328 -0.115 -14.269 1.00 2.37 N ATOM 0 H LYS A 13 -4.908 2.361 -10.017 1.00 0.39 H new ATOM 0 HA LYS A 13 -2.355 3.775 -9.769 1.00 0.45 H new ATOM 0 HB2 LYS A 13 -3.912 2.548 -12.080 1.00 0.60 H new ATOM 0 HB3 LYS A 13 -2.339 3.306 -12.231 1.00 0.60 H new ATOM 0 HG2 LYS A 13 -1.249 1.625 -10.958 1.00 1.04 H new ATOM 0 HG3 LYS A 13 -2.722 1.143 -10.140 1.00 1.04 H new ATOM 0 HD2 LYS A 13 -2.962 -0.529 -11.640 1.00 1.08 H new ATOM 0 HD3 LYS A 13 -3.230 0.670 -12.889 1.00 1.08 H new ATOM 0 HE2 LYS A 13 -0.425 0.655 -12.525 1.00 1.89 H new ATOM 0 HE3 LYS A 13 -0.885 -1.033 -12.422 1.00 1.89 H new ATOM 0 HZ1 LYS A 13 -0.415 -0.389 -14.686 1.00 2.37 H new ATOM 0 HZ2 LYS A 13 -2.051 -0.815 -14.530 1.00 2.37 H new ATOM 0 HZ3 LYS A 13 -1.606 0.820 -14.629 1.00 2.37 H new ATOM 233 N LYS A 14 -4.726 5.567 -9.910 1.00 0.47 N ATOM 234 CA LYS A 14 -5.242 6.911 -10.078 1.00 0.56 C ATOM 235 C LYS A 14 -4.760 7.813 -8.938 1.00 0.70 C ATOM 236 O LYS A 14 -4.982 9.019 -8.977 1.00 1.01 O ATOM 237 CB LYS A 14 -6.772 6.827 -10.094 1.00 0.61 C ATOM 238 CG LYS A 14 -7.392 8.059 -10.753 1.00 1.19 C ATOM 239 CD LYS A 14 -8.746 8.414 -10.125 1.00 2.30 C ATOM 240 CE LYS A 14 -8.804 9.928 -9.891 1.00 3.75 C ATOM 241 NZ LYS A 14 -9.985 10.539 -10.530 1.00 4.29 N ATOM 0 H LYS A 14 -5.149 5.070 -9.126 1.00 0.47 H new ATOM 0 HA LYS A 14 -4.882 7.343 -11.012 1.00 0.56 H new ATOM 0 HB2 LYS A 14 -7.083 5.930 -10.630 1.00 0.61 H new ATOM 0 HB3 LYS A 14 -7.143 6.733 -9.074 1.00 0.61 H new ATOM 0 HG2 LYS A 14 -6.712 8.905 -10.656 1.00 1.19 H new ATOM 0 HG3 LYS A 14 -7.522 7.875 -11.820 1.00 1.19 H new ATOM 0 HD2 LYS A 14 -9.559 8.103 -10.781 1.00 2.30 H new ATOM 0 HD3 LYS A 14 -8.875 7.882 -9.183 1.00 2.30 H new ATOM 0 HE2 LYS A 14 -8.826 10.129 -8.820 1.00 3.75 H new ATOM 0 HE3 LYS A 14 -7.899 10.391 -10.284 1.00 3.75 H new ATOM 0 HZ1 LYS A 14 -9.987 11.563 -10.348 1.00 4.29 H new ATOM 0 HZ2 LYS A 14 -9.952 10.369 -11.556 1.00 4.29 H new ATOM 0 HZ3 LYS A 14 -10.850 10.116 -10.137 1.00 4.29 H new ATOM 255 N HIS A 15 -4.130 7.250 -7.899 1.00 0.66 N ATOM 256 CA HIS A 15 -3.586 8.044 -6.811 1.00 0.91 C ATOM 257 C HIS A 15 -2.147 8.406 -7.134 1.00 1.43 C ATOM 258 O HIS A 15 -1.907 9.107 -8.102 1.00 3.06 O ATOM 259 CB HIS A 15 -3.740 7.287 -5.499 1.00 1.13 C ATOM 260 CG HIS A 15 -5.184 7.177 -5.112 1.00 1.07 C ATOM 261 ND1 HIS A 15 -5.972 8.180 -4.586 1.00 1.31 N ATOM 262 CD2 HIS A 15 -5.965 6.070 -5.272 1.00 1.05 C ATOM 263 CE1 HIS A 15 -7.190 7.663 -4.378 1.00 1.40 C ATOM 264 NE2 HIS A 15 -7.233 6.397 -4.796 1.00 1.23 N ATOM 0 H HIS A 15 -3.989 6.245 -7.797 1.00 0.66 H new ATOM 0 HA HIS A 15 -4.134 8.979 -6.695 1.00 0.91 H new ATOM 0 HB2 HIS A 15 -3.308 6.291 -5.596 1.00 1.13 H new ATOM 0 HB3 HIS A 15 -3.186 7.799 -4.712 1.00 1.13 H new ATOM 0 HD2 HIS A 15 -5.659 5.122 -5.688 1.00 1.05 H new ATOM 0 HE1 HIS A 15 -8.019 8.195 -3.935 1.00 1.40 H new ATOM 0 HE2 HIS A 15 -8.046 5.781 -4.772 1.00 1.23 H new ATOM 272 N ASN A 16 -1.173 7.911 -6.365 1.00 0.81 N ATOM 273 CA ASN A 16 0.246 8.156 -6.603 1.00 0.92 C ATOM 274 C ASN A 16 0.561 9.635 -6.850 1.00 1.06 C ATOM 275 O ASN A 16 1.424 9.983 -7.658 1.00 1.55 O ATOM 276 CB ASN A 16 0.804 7.220 -7.695 1.00 0.91 C ATOM 277 CG ASN A 16 0.036 7.257 -9.013 1.00 1.21 C ATOM 278 OD1 ASN A 16 0.374 7.991 -9.930 1.00 2.38 O ATOM 279 ND2 ASN A 16 -1.009 6.440 -9.122 1.00 1.65 N ATOM 0 H ASN A 16 -1.353 7.323 -5.551 1.00 0.81 H new ATOM 0 HA ASN A 16 0.774 7.907 -5.682 1.00 0.92 H new ATOM 0 HB2 ASN A 16 1.843 7.486 -7.887 1.00 0.91 H new ATOM 0 HB3 ASN A 16 0.801 6.198 -7.316 1.00 0.91 H new ATOM 0 HD21 ASN A 16 -1.550 6.416 -9.987 1.00 1.65 H new ATOM 0 HD22 ASN A 16 -1.269 5.838 -8.341 1.00 1.65 H new ATOM 286 N HIS A 17 -0.067 10.527 -6.078 1.00 0.84 N ATOM 287 CA HIS A 17 0.078 11.953 -6.317 1.00 1.10 C ATOM 288 C HIS A 17 0.948 12.550 -5.221 1.00 1.34 C ATOM 289 O HIS A 17 2.080 12.944 -5.482 1.00 2.93 O ATOM 290 CB HIS A 17 -1.301 12.613 -6.428 1.00 1.15 C ATOM 291 CG HIS A 17 -1.936 12.436 -7.788 1.00 1.41 C ATOM 292 ND1 HIS A 17 -3.006 11.640 -8.100 1.00 2.56 N flip ATOM 293 CD2 HIS A 17 -1.536 13.061 -8.949 1.00 1.44 C flip ATOM 294 CE1 HIS A 17 -3.267 11.789 -9.463 1.00 3.27 C flip ATOM 295 NE2 HIS A 17 -2.342 12.632 -9.937 1.00 2.53 N flip ATOM 0 H HIS A 17 -0.672 10.284 -5.293 1.00 0.84 H new ATOM 0 HA HIS A 17 0.578 12.138 -7.268 1.00 1.10 H new ATOM 0 HB2 HIS A 17 -1.960 12.193 -5.668 1.00 1.15 H new ATOM 0 HB3 HIS A 17 -1.206 13.678 -6.214 1.00 1.15 H new ATOM 0 HD2 HIS A 17 -0.724 13.766 -9.048 1.00 1.44 H new ATOM 0 HE1 HIS A 17 -4.060 11.317 -10.025 1.00 3.27 H new ATOM 0 HE2 HIS A 17 -2.259 12.911 -10.915 1.00 2.53 H new ATOM 303 N SER A 18 0.426 12.597 -3.996 1.00 1.04 N ATOM 304 CA SER A 18 1.124 13.150 -2.837 1.00 0.99 C ATOM 305 C SER A 18 0.196 13.088 -1.627 1.00 1.02 C ATOM 306 O SER A 18 0.596 12.678 -0.544 1.00 2.11 O ATOM 307 CB SER A 18 1.559 14.595 -3.143 1.00 1.29 C ATOM 308 OG SER A 18 1.636 15.403 -1.986 1.00 2.34 O ATOM 0 H SER A 18 -0.507 12.247 -3.778 1.00 1.04 H new ATOM 0 HA SER A 18 2.020 12.570 -2.615 1.00 0.99 H new ATOM 0 HB2 SER A 18 2.532 14.580 -3.635 1.00 1.29 H new ATOM 0 HB3 SER A 18 0.854 15.040 -3.845 1.00 1.29 H new ATOM 0 HG SER A 18 1.917 16.308 -2.237 1.00 2.34 H new ATOM 314 N LYS A 19 -1.077 13.432 -1.830 1.00 0.91 N ATOM 315 CA LYS A 19 -2.073 13.400 -0.764 1.00 0.99 C ATOM 316 C LYS A 19 -2.821 12.064 -0.726 1.00 0.97 C ATOM 317 O LYS A 19 -3.799 11.933 0.000 1.00 1.49 O ATOM 318 CB LYS A 19 -3.022 14.598 -0.916 1.00 1.47 C ATOM 319 CG LYS A 19 -3.842 14.529 -2.216 1.00 2.27 C ATOM 320 CD LYS A 19 -5.343 14.430 -1.919 1.00 3.48 C ATOM 321 CE LYS A 19 -6.073 13.817 -3.118 1.00 5.19 C ATOM 322 NZ LYS A 19 -6.667 14.840 -4.005 1.00 6.18 N ATOM 0 H LYS A 19 -1.442 13.738 -2.732 1.00 0.91 H new ATOM 0 HA LYS A 19 -1.567 13.484 0.198 1.00 0.99 H new ATOM 0 HB2 LYS A 19 -3.699 14.633 -0.063 1.00 1.47 H new ATOM 0 HB3 LYS A 19 -2.443 15.522 -0.902 1.00 1.47 H new ATOM 0 HG2 LYS A 19 -3.646 15.414 -2.821 1.00 2.27 H new ATOM 0 HG3 LYS A 19 -3.527 13.666 -2.803 1.00 2.27 H new ATOM 0 HD2 LYS A 19 -5.507 13.819 -1.031 1.00 3.48 H new ATOM 0 HD3 LYS A 19 -5.746 15.420 -1.704 1.00 3.48 H new ATOM 0 HE2 LYS A 19 -5.375 13.206 -3.690 1.00 5.19 H new ATOM 0 HE3 LYS A 19 -6.859 13.152 -2.759 1.00 5.19 H new ATOM 0 HZ1 LYS A 19 -7.149 14.373 -4.800 1.00 6.18 H new ATOM 0 HZ2 LYS A 19 -7.354 15.408 -3.469 1.00 6.18 H new ATOM 0 HZ3 LYS A 19 -5.917 15.460 -4.371 1.00 6.18 H new ATOM 336 N SER A 20 -2.405 11.107 -1.557 1.00 0.67 N ATOM 337 CA SER A 20 -2.975 9.778 -1.649 1.00 0.66 C ATOM 338 C SER A 20 -1.884 8.865 -2.212 1.00 0.77 C ATOM 339 O SER A 20 -1.457 9.037 -3.359 1.00 1.71 O ATOM 340 CB SER A 20 -4.174 9.800 -2.591 1.00 0.83 C ATOM 341 OG SER A 20 -5.418 9.746 -1.928 1.00 1.43 O ATOM 0 H SER A 20 -1.631 11.250 -2.206 1.00 0.67 H new ATOM 0 HA SER A 20 -3.313 9.424 -0.675 1.00 0.66 H new ATOM 0 HB2 SER A 20 -4.133 10.706 -3.195 1.00 0.83 H new ATOM 0 HB3 SER A 20 -4.101 8.956 -3.277 1.00 0.83 H new ATOM 0 HG SER A 20 -6.056 9.238 -2.471 1.00 1.43 H new ATOM 347 N THR A 21 -1.441 7.902 -1.411 1.00 0.50 N ATOM 348 CA THR A 21 -0.409 6.945 -1.739 1.00 0.40 C ATOM 349 C THR A 21 -0.978 5.587 -1.401 1.00 0.37 C ATOM 350 O THR A 21 -0.940 5.142 -0.255 1.00 0.44 O ATOM 351 CB THR A 21 0.867 7.261 -0.964 1.00 0.41 C ATOM 352 OG1 THR A 21 1.329 8.518 -1.403 1.00 0.59 O ATOM 353 CG2 THR A 21 1.958 6.208 -1.192 1.00 0.39 C ATOM 0 H THR A 21 -1.815 7.767 -0.472 1.00 0.50 H new ATOM 0 HA THR A 21 -0.129 6.978 -2.792 1.00 0.40 H new ATOM 0 HB THR A 21 0.643 7.263 0.103 1.00 0.41 H new ATOM 0 HG1 THR A 21 2.228 8.422 -1.781 1.00 0.59 H new ATOM 0 HG21 THR A 21 2.847 6.475 -0.620 1.00 0.39 H new ATOM 0 HG22 THR A 21 1.596 5.233 -0.866 1.00 0.39 H new ATOM 0 HG23 THR A 21 2.207 6.166 -2.252 1.00 0.39 H new ATOM 361 N TRP A 22 -1.554 4.954 -2.414 1.00 0.33 N ATOM 362 CA TRP A 22 -2.036 3.599 -2.288 1.00 0.34 C ATOM 363 C TRP A 22 -0.963 2.664 -2.773 1.00 0.33 C ATOM 364 O TRP A 22 0.041 3.126 -3.301 1.00 0.34 O ATOM 365 CB TRP A 22 -3.318 3.462 -3.092 1.00 0.37 C ATOM 366 CG TRP A 22 -4.479 4.114 -2.432 1.00 0.33 C ATOM 367 CD1 TRP A 22 -4.458 4.812 -1.277 1.00 0.41 C ATOM 368 CD2 TRP A 22 -5.871 4.054 -2.819 1.00 0.34 C ATOM 369 NE1 TRP A 22 -5.714 5.281 -0.988 1.00 0.38 N ATOM 370 CE2 TRP A 22 -6.635 4.847 -1.917 1.00 0.36 C ATOM 371 CE3 TRP A 22 -6.555 3.362 -3.833 1.00 0.42 C ATOM 372 CZ2 TRP A 22 -8.025 4.972 -2.030 1.00 0.43 C ATOM 373 CZ3 TRP A 22 -7.938 3.515 -3.988 1.00 0.50 C ATOM 374 CH2 TRP A 22 -8.659 4.335 -3.108 1.00 0.50 C ATOM 0 H TRP A 22 -1.696 5.367 -3.336 1.00 0.33 H new ATOM 0 HA TRP A 22 -2.261 3.349 -1.251 1.00 0.34 H new ATOM 0 HB2 TRP A 22 -3.172 3.901 -4.079 1.00 0.37 H new ATOM 0 HB3 TRP A 22 -3.537 2.405 -3.243 1.00 0.37 H new ATOM 0 HD1 TRP A 22 -3.581 4.977 -0.669 1.00 0.41 H new ATOM 0 HE1 TRP A 22 -5.938 5.874 -0.189 1.00 0.38 H new ATOM 0 HE3 TRP A 22 -6.010 2.708 -4.497 1.00 0.42 H new ATOM 0 HZ2 TRP A 22 -8.592 5.542 -1.309 1.00 0.43 H new ATOM 0 HZ3 TRP A 22 -8.451 3.000 -4.787 1.00 0.50 H new ATOM 0 HH2 TRP A 22 -9.718 4.479 -3.262 1.00 0.50 H new ATOM 385 N LEU A 23 -1.166 1.368 -2.581 1.00 0.35 N ATOM 386 CA LEU A 23 -0.281 0.321 -3.049 1.00 0.36 C ATOM 387 C LEU A 23 -0.948 -1.017 -2.776 1.00 0.41 C ATOM 388 O LEU A 23 -1.931 -1.092 -2.037 1.00 0.48 O ATOM 389 CB LEU A 23 1.117 0.477 -2.428 1.00 0.32 C ATOM 390 CG LEU A 23 1.121 0.755 -0.917 1.00 0.33 C ATOM 391 CD1 LEU A 23 0.941 -0.522 -0.122 1.00 0.44 C ATOM 392 CD2 LEU A 23 2.471 1.375 -0.537 1.00 0.39 C ATOM 0 H LEU A 23 -1.978 1.009 -2.079 1.00 0.35 H new ATOM 0 HA LEU A 23 -0.114 0.388 -4.124 1.00 0.36 H new ATOM 0 HB2 LEU A 23 1.687 -0.432 -2.618 1.00 0.32 H new ATOM 0 HB3 LEU A 23 1.636 1.291 -2.935 1.00 0.32 H new ATOM 0 HG LEU A 23 0.296 1.429 -0.688 1.00 0.33 H new ATOM 0 HD11 LEU A 23 0.948 -0.291 0.943 1.00 0.44 H new ATOM 0 HD12 LEU A 23 -0.010 -0.984 -0.387 1.00 0.44 H new ATOM 0 HD13 LEU A 23 1.755 -1.210 -0.350 1.00 0.44 H new ATOM 0 HD21 LEU A 23 2.489 1.578 0.534 1.00 0.39 H new ATOM 0 HD22 LEU A 23 3.274 0.682 -0.789 1.00 0.39 H new ATOM 0 HD23 LEU A 23 2.611 2.306 -1.086 1.00 0.39 H new ATOM 404 N ILE A 24 -0.399 -2.071 -3.361 1.00 0.40 N ATOM 405 CA ILE A 24 -0.921 -3.412 -3.278 1.00 0.45 C ATOM 406 C ILE A 24 0.132 -4.188 -2.504 1.00 0.45 C ATOM 407 O ILE A 24 1.215 -4.470 -3.020 1.00 0.46 O ATOM 408 CB ILE A 24 -1.162 -4.016 -4.673 1.00 0.48 C ATOM 409 CG1 ILE A 24 -2.124 -3.125 -5.473 1.00 0.48 C ATOM 410 CG2 ILE A 24 -1.762 -5.425 -4.534 1.00 0.58 C ATOM 411 CD1 ILE A 24 -1.978 -3.318 -6.982 1.00 1.86 C ATOM 0 H ILE A 24 0.450 -2.006 -3.923 1.00 0.40 H new ATOM 0 HA ILE A 24 -1.893 -3.442 -2.786 1.00 0.45 H new ATOM 0 HB ILE A 24 -0.210 -4.078 -5.200 1.00 0.48 H new ATOM 0 HG12 ILE A 24 -3.150 -3.347 -5.179 1.00 0.48 H new ATOM 0 HG13 ILE A 24 -1.939 -2.080 -5.224 1.00 0.48 H new ATOM 0 HG21 ILE A 24 -1.931 -5.848 -5.524 1.00 0.58 H new ATOM 0 HG22 ILE A 24 -1.072 -6.061 -3.980 1.00 0.58 H new ATOM 0 HG23 ILE A 24 -2.710 -5.366 -3.999 1.00 0.58 H new ATOM 0 HD11 ILE A 24 -2.680 -2.666 -7.502 1.00 1.86 H new ATOM 0 HD12 ILE A 24 -0.960 -3.070 -7.284 1.00 1.86 H new ATOM 0 HD13 ILE A 24 -2.190 -4.356 -7.238 1.00 1.86 H new ATOM 423 N LEU A 25 -0.166 -4.484 -1.244 1.00 0.53 N ATOM 424 CA LEU A 25 0.682 -5.290 -0.395 1.00 0.54 C ATOM 425 C LEU A 25 -0.085 -6.548 -0.050 1.00 0.68 C ATOM 426 O LEU A 25 -0.671 -6.632 1.019 1.00 1.21 O ATOM 427 CB LEU A 25 1.067 -4.516 0.862 1.00 0.53 C ATOM 428 CG LEU A 25 2.250 -3.612 0.572 1.00 0.44 C ATOM 429 CD1 LEU A 25 2.405 -2.646 1.732 1.00 0.54 C ATOM 430 CD2 LEU A 25 3.528 -4.408 0.431 1.00 0.58 C ATOM 0 H LEU A 25 -1.018 -4.163 -0.783 1.00 0.53 H new ATOM 0 HA LEU A 25 1.609 -5.547 -0.907 1.00 0.54 H new ATOM 0 HB2 LEU A 25 0.221 -3.922 1.207 1.00 0.53 H new ATOM 0 HB3 LEU A 25 1.317 -5.210 1.664 1.00 0.53 H new ATOM 0 HG LEU A 25 2.068 -3.085 -0.364 1.00 0.44 H new ATOM 0 HD11 LEU A 25 3.251 -1.985 1.545 1.00 0.54 H new ATOM 0 HD12 LEU A 25 1.497 -2.052 1.835 1.00 0.54 H new ATOM 0 HD13 LEU A 25 2.578 -3.206 2.651 1.00 0.54 H new ATOM 0 HD21 LEU A 25 4.357 -3.731 0.224 1.00 0.58 H new ATOM 0 HD22 LEU A 25 3.724 -4.949 1.357 1.00 0.58 H new ATOM 0 HD23 LEU A 25 3.426 -5.118 -0.389 1.00 0.58 H new ATOM 442 N HIS A 26 -0.092 -7.523 -0.951 1.00 0.51 N ATOM 443 CA HIS A 26 -0.625 -8.863 -0.729 1.00 0.59 C ATOM 444 C HIS A 26 -2.101 -8.883 -1.109 1.00 0.67 C ATOM 445 O HIS A 26 -2.953 -8.944 -0.230 1.00 1.23 O ATOM 446 CB HIS A 26 -0.417 -9.373 0.718 1.00 0.67 C ATOM 447 CG HIS A 26 0.969 -9.134 1.268 1.00 1.10 C ATOM 448 ND1 HIS A 26 2.132 -9.688 0.788 1.00 2.02 N ATOM 449 CD2 HIS A 26 1.307 -8.263 2.272 1.00 1.36 C ATOM 450 CE1 HIS A 26 3.149 -9.168 1.498 1.00 2.52 C ATOM 451 NE2 HIS A 26 2.695 -8.276 2.389 1.00 2.09 N ATOM 0 H HIS A 26 0.287 -7.399 -1.890 1.00 0.51 H new ATOM 0 HA HIS A 26 -0.066 -9.550 -1.365 1.00 0.59 H new ATOM 0 HB2 HIS A 26 -1.143 -8.887 1.370 1.00 0.67 H new ATOM 0 HB3 HIS A 26 -0.628 -10.442 0.748 1.00 0.67 H new ATOM 0 HD2 HIS A 26 0.622 -7.674 2.864 1.00 1.36 H new ATOM 0 HE1 HIS A 26 4.188 -9.433 1.368 1.00 2.52 H new ATOM 0 HE2 HIS A 26 3.257 -7.715 3.029 1.00 2.09 H new ATOM 459 N HIS A 27 -2.403 -8.908 -2.415 1.00 0.59 N ATOM 460 CA HIS A 27 -3.751 -8.825 -2.984 1.00 0.65 C ATOM 461 C HIS A 27 -4.699 -8.005 -2.111 1.00 0.60 C ATOM 462 O HIS A 27 -5.787 -8.448 -1.771 1.00 0.69 O ATOM 463 CB HIS A 27 -4.309 -10.247 -3.180 1.00 0.75 C ATOM 464 CG HIS A 27 -3.305 -11.231 -3.718 1.00 1.97 C ATOM 465 ND1 HIS A 27 -2.327 -11.850 -2.971 1.00 2.64 N ATOM 466 CD2 HIS A 27 -3.182 -11.662 -5.010 1.00 3.63 C ATOM 467 CE1 HIS A 27 -1.616 -12.627 -3.805 1.00 3.77 C ATOM 468 NE2 HIS A 27 -2.102 -12.549 -5.054 1.00 4.48 N ATOM 0 H HIS A 27 -1.682 -8.990 -3.132 1.00 0.59 H new ATOM 0 HA HIS A 27 -3.678 -8.314 -3.944 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -4.685 -10.613 -2.225 1.00 0.75 H new ATOM 0 HB3 HIS A 27 -5.159 -10.202 -3.861 1.00 0.75 H new ATOM 0 HD2 HIS A 27 -3.805 -11.371 -5.843 1.00 3.63 H new ATOM 0 HE1 HIS A 27 -0.770 -13.231 -3.511 1.00 3.77 H new ATOM 0 HE2 HIS A 27 -1.751 -13.041 -5.876 1.00 4.48 H new ATOM 476 N LYS A 28 -4.265 -6.805 -1.731 1.00 0.59 N ATOM 477 CA LYS A 28 -5.003 -5.910 -0.859 1.00 0.53 C ATOM 478 C LYS A 28 -4.616 -4.496 -1.208 1.00 0.45 C ATOM 479 O LYS A 28 -3.551 -4.295 -1.773 1.00 0.48 O ATOM 480 CB LYS A 28 -4.649 -6.220 0.592 1.00 0.63 C ATOM 481 CG LYS A 28 -5.653 -7.176 1.240 1.00 0.83 C ATOM 482 CD LYS A 28 -4.988 -8.394 1.895 1.00 1.25 C ATOM 483 CE LYS A 28 -5.687 -8.720 3.211 1.00 1.40 C ATOM 484 NZ LYS A 28 -6.915 -9.515 2.995 1.00 2.06 N ATOM 0 H LYS A 28 -3.368 -6.424 -2.031 1.00 0.59 H new ATOM 0 HA LYS A 28 -6.078 -6.038 -0.987 1.00 0.53 H new ATOM 0 HB2 LYS A 28 -3.652 -6.659 0.635 1.00 0.63 H new ATOM 0 HB3 LYS A 28 -4.614 -5.292 1.162 1.00 0.63 H new ATOM 0 HG2 LYS A 28 -6.227 -6.635 1.992 1.00 0.83 H new ATOM 0 HG3 LYS A 28 -6.360 -7.518 0.484 1.00 0.83 H new ATOM 0 HD2 LYS A 28 -5.038 -9.252 1.224 1.00 1.25 H new ATOM 0 HD3 LYS A 28 -3.932 -8.191 2.074 1.00 1.25 H new ATOM 0 HE2 LYS A 28 -5.005 -9.272 3.858 1.00 1.40 H new ATOM 0 HE3 LYS A 28 -5.939 -7.794 3.728 1.00 1.40 H new ATOM 0 HZ1 LYS A 28 -7.468 -9.545 3.875 1.00 2.06 H new ATOM 0 HZ2 LYS A 28 -7.484 -9.077 2.243 1.00 2.06 H new ATOM 0 HZ3 LYS A 28 -6.657 -10.483 2.715 1.00 2.06 H new ATOM 498 N VAL A 29 -5.442 -3.527 -0.839 1.00 0.40 N ATOM 499 CA VAL A 29 -5.243 -2.131 -1.142 1.00 0.35 C ATOM 500 C VAL A 29 -4.993 -1.434 0.187 1.00 0.35 C ATOM 501 O VAL A 29 -5.853 -1.380 1.066 1.00 0.38 O ATOM 502 CB VAL A 29 -6.479 -1.617 -1.883 1.00 0.36 C ATOM 503 CG1 VAL A 29 -6.778 -0.141 -1.616 1.00 0.69 C ATOM 504 CG2 VAL A 29 -6.459 -1.927 -3.376 1.00 0.63 C ATOM 0 H VAL A 29 -6.293 -3.704 -0.305 1.00 0.40 H new ATOM 0 HA VAL A 29 -4.391 -1.942 -1.795 1.00 0.35 H new ATOM 0 HB VAL A 29 -7.309 -2.182 -1.458 1.00 0.36 H new ATOM 0 HG11 VAL A 29 -7.667 0.157 -2.173 1.00 0.69 H new ATOM 0 HG12 VAL A 29 -6.950 0.008 -0.550 1.00 0.69 H new ATOM 0 HG13 VAL A 29 -5.930 0.465 -1.935 1.00 0.69 H new ATOM 0 HG21 VAL A 29 -7.364 -1.535 -3.841 1.00 0.63 H new ATOM 0 HG22 VAL A 29 -5.586 -1.462 -3.833 1.00 0.63 H new ATOM 0 HG23 VAL A 29 -6.414 -3.006 -3.523 1.00 0.63 H new ATOM 514 N TYR A 30 -3.790 -0.901 0.327 1.00 0.38 N ATOM 515 CA TYR A 30 -3.343 -0.180 1.483 1.00 0.39 C ATOM 516 C TYR A 30 -3.186 1.285 1.122 1.00 0.38 C ATOM 517 O TYR A 30 -3.118 1.634 -0.056 1.00 0.48 O ATOM 518 CB TYR A 30 -2.007 -0.787 1.858 1.00 0.43 C ATOM 519 CG TYR A 30 -2.087 -2.162 2.467 1.00 0.49 C ATOM 520 CD1 TYR A 30 -2.218 -3.285 1.644 1.00 2.10 C ATOM 521 CD2 TYR A 30 -2.031 -2.320 3.858 1.00 1.61 C ATOM 522 CE1 TYR A 30 -2.236 -4.557 2.224 1.00 2.20 C ATOM 523 CE2 TYR A 30 -2.056 -3.598 4.437 1.00 1.55 C ATOM 524 CZ TYR A 30 -2.099 -4.735 3.614 1.00 0.76 C ATOM 525 OH TYR A 30 -2.068 -5.983 4.160 1.00 0.95 O ATOM 0 H TYR A 30 -3.077 -0.968 -0.399 1.00 0.38 H new ATOM 0 HA TYR A 30 -4.046 -0.245 2.314 1.00 0.39 H new ATOM 0 HB2 TYR A 30 -1.383 -0.836 0.966 1.00 0.43 H new ATOM 0 HB3 TYR A 30 -1.506 -0.122 2.561 1.00 0.43 H new ATOM 0 HD1 TYR A 30 -2.304 -3.171 0.573 1.00 2.10 H new ATOM 0 HD2 TYR A 30 -1.968 -1.448 4.492 1.00 1.61 H new ATOM 0 HE1 TYR A 30 -2.358 -5.423 1.591 1.00 2.20 H new ATOM 0 HE2 TYR A 30 -2.042 -3.707 5.511 1.00 1.55 H new ATOM 0 HH TYR A 30 -1.967 -5.912 5.132 1.00 0.95 H new ATOM 535 N ASP A 31 -3.072 2.124 2.148 1.00 0.39 N ATOM 536 CA ASP A 31 -2.866 3.551 2.020 1.00 0.39 C ATOM 537 C ASP A 31 -1.834 3.936 3.044 1.00 0.45 C ATOM 538 O ASP A 31 -2.062 3.828 4.248 1.00 0.63 O ATOM 539 CB ASP A 31 -4.152 4.316 2.288 1.00 0.44 C ATOM 540 CG ASP A 31 -3.968 5.833 2.174 1.00 0.53 C ATOM 541 OD1 ASP A 31 -3.234 6.410 3.007 1.00 1.87 O ATOM 542 OD2 ASP A 31 -4.538 6.413 1.223 1.00 1.34 O ATOM 0 H ASP A 31 -3.123 1.813 3.118 1.00 0.39 H new ATOM 0 HA ASP A 31 -2.543 3.794 1.008 1.00 0.39 H new ATOM 0 HB2 ASP A 31 -4.917 3.992 1.582 1.00 0.44 H new ATOM 0 HB3 ASP A 31 -4.515 4.071 3.286 1.00 0.44 H new ATOM 547 N LEU A 32 -0.667 4.327 2.558 1.00 0.40 N ATOM 548 CA LEU A 32 0.391 4.775 3.423 1.00 0.45 C ATOM 549 C LEU A 32 0.541 6.278 3.263 1.00 0.38 C ATOM 550 O LEU A 32 1.570 6.825 3.616 1.00 0.42 O ATOM 551 CB LEU A 32 1.682 4.017 3.122 1.00 0.56 C ATOM 552 CG LEU A 32 1.508 2.587 2.609 1.00 0.43 C ATOM 553 CD1 LEU A 32 2.884 1.926 2.584 1.00 0.52 C ATOM 554 CD2 LEU A 32 0.548 1.761 3.458 1.00 0.49 C ATOM 0 H LEU A 32 -0.436 4.340 1.564 1.00 0.40 H new ATOM 0 HA LEU A 32 0.151 4.566 4.465 1.00 0.45 H new ATOM 0 HB2 LEU A 32 2.249 4.582 2.382 1.00 0.56 H new ATOM 0 HB3 LEU A 32 2.284 3.987 4.030 1.00 0.56 H new ATOM 0 HG LEU A 32 1.069 2.632 1.612 1.00 0.43 H new ATOM 0 HD11 LEU A 32 2.789 0.902 2.221 1.00 0.52 H new ATOM 0 HD12 LEU A 32 3.545 2.486 1.922 1.00 0.52 H new ATOM 0 HD13 LEU A 32 3.302 1.917 3.591 1.00 0.52 H new ATOM 0 HD21 LEU A 32 0.467 0.757 3.043 1.00 0.49 H new ATOM 0 HD22 LEU A 32 0.924 1.702 4.479 1.00 0.49 H new ATOM 0 HD23 LEU A 32 -0.434 2.233 3.460 1.00 0.49 H new ATOM 566 N THR A 33 -0.466 6.971 2.743 1.00 0.38 N ATOM 567 CA THR A 33 -0.418 8.416 2.563 1.00 0.36 C ATOM 568 C THR A 33 -0.190 9.122 3.881 1.00 0.39 C ATOM 569 O THR A 33 0.582 10.073 3.948 1.00 0.44 O ATOM 570 CB THR A 33 -1.678 8.912 1.849 1.00 0.44 C ATOM 571 OG1 THR A 33 -1.250 9.586 0.690 1.00 0.91 O ATOM 572 CG2 THR A 33 -2.526 9.895 2.631 1.00 0.89 C ATOM 0 H THR A 33 -1.340 6.545 2.434 1.00 0.38 H new ATOM 0 HA THR A 33 0.432 8.658 1.926 1.00 0.36 H new ATOM 0 HB THR A 33 -2.299 8.033 1.675 1.00 0.44 H new ATOM 0 HG1 THR A 33 -1.110 10.534 0.896 1.00 0.91 H new ATOM 0 HG21 THR A 33 -3.392 10.182 2.035 1.00 0.89 H new ATOM 0 HG22 THR A 33 -2.861 9.430 3.558 1.00 0.89 H new ATOM 0 HG23 THR A 33 -1.935 10.781 2.863 1.00 0.89 H new ATOM 580 N LYS A 34 -0.846 8.657 4.941 1.00 0.56 N ATOM 581 CA LYS A 34 -0.677 9.287 6.236 1.00 0.62 C ATOM 582 C LYS A 34 0.480 8.652 6.995 1.00 0.60 C ATOM 583 O LYS A 34 0.784 9.068 8.106 1.00 0.70 O ATOM 584 CB LYS A 34 -1.993 9.191 7.009 1.00 0.76 C ATOM 585 CG LYS A 34 -2.334 10.513 7.706 1.00 1.14 C ATOM 586 CD LYS A 34 -2.360 10.365 9.233 1.00 1.16 C ATOM 587 CE LYS A 34 -3.323 11.390 9.836 1.00 2.24 C ATOM 588 NZ LYS A 34 -2.747 12.750 9.868 1.00 2.90 N ATOM 0 H LYS A 34 -1.486 7.863 4.926 1.00 0.56 H new ATOM 0 HA LYS A 34 -0.427 10.340 6.108 1.00 0.62 H new ATOM 0 HB2 LYS A 34 -2.798 8.921 6.326 1.00 0.76 H new ATOM 0 HB3 LYS A 34 -1.923 8.395 7.751 1.00 0.76 H new ATOM 0 HG2 LYS A 34 -1.601 11.270 7.427 1.00 1.14 H new ATOM 0 HG3 LYS A 34 -3.305 10.866 7.359 1.00 1.14 H new ATOM 0 HD2 LYS A 34 -2.671 9.356 9.505 1.00 1.16 H new ATOM 0 HD3 LYS A 34 -1.359 10.510 9.639 1.00 1.16 H new ATOM 0 HE2 LYS A 34 -4.246 11.402 9.257 1.00 2.24 H new ATOM 0 HE3 LYS A 34 -3.586 11.086 10.849 1.00 2.24 H new ATOM 0 HZ1 LYS A 34 -3.436 13.409 10.284 1.00 2.90 H new ATOM 0 HZ2 LYS A 34 -1.880 12.746 10.442 1.00 2.90 H new ATOM 0 HZ3 LYS A 34 -2.519 13.053 8.900 1.00 2.90 H new ATOM 602 N PHE A 35 1.108 7.645 6.389 1.00 0.50 N ATOM 603 CA PHE A 35 2.230 6.926 6.934 1.00 0.47 C ATOM 604 C PHE A 35 3.515 7.319 6.224 1.00 0.37 C ATOM 605 O PHE A 35 4.588 6.921 6.652 1.00 0.37 O ATOM 606 CB PHE A 35 2.012 5.442 6.697 1.00 0.52 C ATOM 607 CG PHE A 35 3.052 4.534 7.322 1.00 0.52 C ATOM 608 CD1 PHE A 35 3.243 4.535 8.713 1.00 1.31 C ATOM 609 CD2 PHE A 35 3.819 3.667 6.520 1.00 1.59 C ATOM 610 CE1 PHE A 35 4.210 3.702 9.296 1.00 1.30 C ATOM 611 CE2 PHE A 35 4.718 2.772 7.110 1.00 1.61 C ATOM 612 CZ PHE A 35 4.949 2.826 8.494 1.00 0.56 C ATOM 0 H PHE A 35 0.828 7.304 5.469 1.00 0.50 H new ATOM 0 HA PHE A 35 2.312 7.158 7.996 1.00 0.47 H new ATOM 0 HB2 PHE A 35 1.031 5.168 7.086 1.00 0.52 H new ATOM 0 HB3 PHE A 35 1.991 5.260 5.622 1.00 0.52 H new ATOM 0 HD1 PHE A 35 2.643 5.180 9.337 1.00 1.31 H new ATOM 0 HD2 PHE A 35 3.713 3.693 5.446 1.00 1.59 H new ATOM 0 HE1 PHE A 35 4.383 3.737 10.361 1.00 1.30 H new ATOM 0 HE2 PHE A 35 5.233 2.042 6.503 1.00 1.61 H new ATOM 0 HZ PHE A 35 5.699 2.190 8.940 1.00 0.56 H new ATOM 622 N LEU A 36 3.439 8.061 5.121 1.00 0.34 N ATOM 623 CA LEU A 36 4.614 8.553 4.441 1.00 0.35 C ATOM 624 C LEU A 36 5.501 9.288 5.430 1.00 0.46 C ATOM 625 O LEU A 36 6.644 8.906 5.641 1.00 0.52 O ATOM 626 CB LEU A 36 4.191 9.431 3.259 1.00 0.38 C ATOM 627 CG LEU A 36 3.638 8.664 2.053 1.00 0.55 C ATOM 628 CD1 LEU A 36 3.968 9.371 0.748 1.00 1.18 C ATOM 629 CD2 LEU A 36 4.182 7.256 1.957 1.00 1.16 C ATOM 0 H LEU A 36 2.559 8.332 4.682 1.00 0.34 H new ATOM 0 HA LEU A 36 5.198 7.726 4.036 1.00 0.35 H new ATOM 0 HB2 LEU A 36 3.434 10.136 3.601 1.00 0.38 H new ATOM 0 HB3 LEU A 36 5.050 10.018 2.935 1.00 0.38 H new ATOM 0 HG LEU A 36 2.560 8.624 2.208 1.00 0.55 H new ATOM 0 HD11 LEU A 36 3.562 8.801 -0.087 1.00 1.18 H new ATOM 0 HD12 LEU A 36 3.530 10.369 0.754 1.00 1.18 H new ATOM 0 HD13 LEU A 36 5.050 9.451 0.641 1.00 1.18 H new ATOM 0 HD21 LEU A 36 3.756 6.760 1.085 1.00 1.16 H new ATOM 0 HD22 LEU A 36 5.267 7.291 1.861 1.00 1.16 H new ATOM 0 HD23 LEU A 36 3.915 6.701 2.856 1.00 1.16 H new ATOM 641 N GLU A 37 4.940 10.260 6.141 1.00 0.73 N ATOM 642 CA GLU A 37 5.699 11.009 7.130 1.00 0.91 C ATOM 643 C GLU A 37 5.829 10.259 8.462 1.00 0.81 C ATOM 644 O GLU A 37 6.221 10.841 9.471 1.00 1.09 O ATOM 645 CB GLU A 37 5.067 12.396 7.320 1.00 1.25 C ATOM 646 CG GLU A 37 5.607 13.385 6.282 1.00 1.35 C ATOM 647 CD GLU A 37 4.859 13.273 4.954 1.00 2.34 C ATOM 648 OE1 GLU A 37 3.731 13.810 4.897 1.00 3.49 O ATOM 649 OE2 GLU A 37 5.408 12.643 4.026 1.00 3.36 O ATOM 0 H GLU A 37 3.965 10.546 6.050 1.00 0.73 H new ATOM 0 HA GLU A 37 6.716 11.130 6.756 1.00 0.91 H new ATOM 0 HB2 GLU A 37 3.983 12.323 7.230 1.00 1.25 H new ATOM 0 HB3 GLU A 37 5.279 12.763 8.324 1.00 1.25 H new ATOM 0 HG2 GLU A 37 5.517 14.401 6.666 1.00 1.35 H new ATOM 0 HG3 GLU A 37 6.668 13.198 6.119 1.00 1.35 H new ATOM 656 N GLU A 38 5.500 8.971 8.491 1.00 0.63 N ATOM 657 CA GLU A 38 5.555 8.149 9.682 1.00 0.68 C ATOM 658 C GLU A 38 6.559 7.014 9.576 1.00 0.63 C ATOM 659 O GLU A 38 7.079 6.566 10.598 1.00 1.02 O ATOM 660 CB GLU A 38 4.179 7.552 9.908 1.00 1.10 C ATOM 661 CG GLU A 38 4.161 6.771 11.220 1.00 2.61 C ATOM 662 CD GLU A 38 2.757 6.666 11.809 1.00 2.30 C ATOM 663 OE1 GLU A 38 2.176 7.737 12.092 1.00 1.74 O ATOM 664 OE2 GLU A 38 2.285 5.519 11.967 1.00 3.46 O ATOM 0 H GLU A 38 5.181 8.464 7.665 1.00 0.63 H new ATOM 0 HA GLU A 38 5.871 8.786 10.508 1.00 0.68 H new ATOM 0 HB2 GLU A 38 3.430 8.343 9.935 1.00 1.10 H new ATOM 0 HB3 GLU A 38 3.918 6.894 9.079 1.00 1.10 H new ATOM 0 HG2 GLU A 38 4.558 5.770 11.051 1.00 2.61 H new ATOM 0 HG3 GLU A 38 4.820 7.257 11.940 1.00 2.61 H new ATOM 671 N HIS A 39 6.833 6.551 8.354 1.00 0.47 N ATOM 672 CA HIS A 39 7.739 5.453 8.090 1.00 0.56 C ATOM 673 C HIS A 39 9.072 5.802 8.772 1.00 0.60 C ATOM 674 O HIS A 39 9.344 6.986 8.967 1.00 1.12 O ATOM 675 CB HIS A 39 7.861 5.262 6.570 1.00 0.76 C ATOM 676 CG HIS A 39 8.007 3.858 6.014 1.00 0.43 C ATOM 677 ND1 HIS A 39 7.807 2.633 6.611 1.00 0.70 N flip ATOM 678 CD2 HIS A 39 8.435 3.620 4.742 1.00 0.42 C flip ATOM 679 CE1 HIS A 39 8.183 1.641 5.687 1.00 0.77 C flip ATOM 680 NE2 HIS A 39 8.548 2.297 4.581 1.00 0.38 N flip ATOM 0 H HIS A 39 6.418 6.944 7.509 1.00 0.47 H new ATOM 0 HA HIS A 39 7.385 4.503 8.491 1.00 0.56 H new ATOM 0 HB2 HIS A 39 6.979 5.708 6.111 1.00 0.76 H new ATOM 0 HB3 HIS A 39 8.722 5.840 6.234 1.00 0.76 H new ATOM 0 HD1 HIS A 39 7.450 2.474 7.553 1.00 0.70 H new ATOM 0 HD2 HIS A 39 8.646 4.370 3.994 1.00 0.42 H new ATOM 0 HE1 HIS A 39 8.178 0.572 5.840 1.00 0.77 H new ATOM 688 N PRO A 40 9.881 4.812 9.176 1.00 0.85 N ATOM 689 CA PRO A 40 11.105 4.996 9.946 1.00 0.82 C ATOM 690 C PRO A 40 12.243 5.433 9.030 1.00 1.62 C ATOM 691 O PRO A 40 13.273 4.777 8.903 1.00 2.59 O ATOM 692 CB PRO A 40 11.381 3.656 10.628 1.00 1.18 C ATOM 693 CG PRO A 40 10.585 2.643 9.824 1.00 1.86 C ATOM 694 CD PRO A 40 9.598 3.417 8.978 1.00 1.65 C ATOM 0 HA PRO A 40 11.009 5.782 10.695 1.00 0.82 H new ATOM 0 HB2 PRO A 40 12.445 3.420 10.620 1.00 1.18 H new ATOM 0 HB3 PRO A 40 11.065 3.670 11.671 1.00 1.18 H new ATOM 0 HG2 PRO A 40 11.246 2.047 9.195 1.00 1.86 H new ATOM 0 HG3 PRO A 40 10.064 1.951 10.486 1.00 1.86 H new ATOM 0 HD2 PRO A 40 9.697 3.149 7.926 1.00 1.65 H new ATOM 0 HD3 PRO A 40 8.574 3.186 9.271 1.00 1.65 H new ATOM 702 N GLY A 41 12.029 6.547 8.345 1.00 1.73 N ATOM 703 CA GLY A 41 12.884 7.023 7.309 1.00 2.48 C ATOM 704 C GLY A 41 12.335 6.678 5.929 1.00 1.42 C ATOM 705 O GLY A 41 12.880 7.267 4.997 1.00 1.71 O ATOM 0 H GLY A 41 11.225 7.152 8.513 1.00 1.73 H new ATOM 0 HA2 GLY A 41 12.997 8.104 7.397 1.00 2.48 H new ATOM 0 HA3 GLY A 41 13.876 6.588 7.426 1.00 2.48 H new ATOM 709 N GLY A 42 11.317 5.804 5.702 1.00 0.93 N ATOM 710 CA GLY A 42 10.907 5.714 4.315 1.00 1.01 C ATOM 711 C GLY A 42 9.872 6.792 4.042 1.00 0.78 C ATOM 712 O GLY A 42 9.525 7.554 4.935 1.00 2.11 O ATOM 0 H GLY A 42 10.828 5.224 6.384 1.00 0.93 H new ATOM 0 HA2 GLY A 42 11.767 5.841 3.658 1.00 1.01 H new ATOM 0 HA3 GLY A 42 10.490 4.729 4.107 1.00 1.01 H new ATOM 716 N GLU A 43 9.366 6.813 2.812 1.00 0.94 N ATOM 717 CA GLU A 43 8.297 7.680 2.338 1.00 0.55 C ATOM 718 C GLU A 43 8.300 7.577 0.819 1.00 0.49 C ATOM 719 O GLU A 43 7.320 7.168 0.200 1.00 0.46 O ATOM 720 CB GLU A 43 8.517 9.123 2.802 1.00 0.54 C ATOM 721 CG GLU A 43 7.695 10.155 2.022 1.00 1.84 C ATOM 722 CD GLU A 43 8.578 10.923 1.041 1.00 2.10 C ATOM 723 OE1 GLU A 43 9.470 11.656 1.524 1.00 2.51 O ATOM 724 OE2 GLU A 43 8.378 10.729 -0.177 1.00 3.43 O ATOM 0 H GLU A 43 9.711 6.191 2.081 1.00 0.94 H new ATOM 0 HA GLU A 43 7.332 7.374 2.743 1.00 0.55 H new ATOM 0 HB2 GLU A 43 8.266 9.197 3.860 1.00 0.54 H new ATOM 0 HB3 GLU A 43 9.575 9.368 2.707 1.00 0.54 H new ATOM 0 HG2 GLU A 43 6.893 9.653 1.480 1.00 1.84 H new ATOM 0 HG3 GLU A 43 7.224 10.851 2.716 1.00 1.84 H new ATOM 731 N GLU A 44 9.463 7.854 0.237 1.00 0.52 N ATOM 732 CA GLU A 44 9.581 7.892 -1.224 1.00 0.51 C ATOM 733 C GLU A 44 9.455 6.487 -1.759 1.00 0.46 C ATOM 734 O GLU A 44 8.836 6.257 -2.794 1.00 0.43 O ATOM 735 CB GLU A 44 10.939 8.427 -1.680 1.00 0.61 C ATOM 736 CG GLU A 44 11.112 8.422 -3.215 1.00 1.24 C ATOM 737 CD GLU A 44 10.404 9.600 -3.896 1.00 2.79 C ATOM 738 OE1 GLU A 44 11.043 10.673 -3.960 1.00 3.64 O ATOM 739 OE2 GLU A 44 9.257 9.418 -4.372 1.00 4.12 O ATOM 0 H GLU A 44 10.327 8.053 0.742 1.00 0.52 H new ATOM 0 HA GLU A 44 8.796 8.550 -1.596 1.00 0.51 H new ATOM 0 HB2 GLU A 44 11.064 9.445 -1.310 1.00 0.61 H new ATOM 0 HB3 GLU A 44 11.729 7.825 -1.230 1.00 0.61 H new ATOM 0 HG2 GLU A 44 12.174 8.454 -3.457 1.00 1.24 H new ATOM 0 HG3 GLU A 44 10.721 7.487 -3.617 1.00 1.24 H new ATOM 746 N VAL A 45 10.026 5.516 -1.046 1.00 0.46 N ATOM 747 CA VAL A 45 9.932 4.169 -1.517 1.00 0.48 C ATOM 748 C VAL A 45 8.453 3.817 -1.525 1.00 0.42 C ATOM 749 O VAL A 45 8.040 3.046 -2.395 1.00 0.48 O ATOM 750 CB VAL A 45 10.771 3.249 -0.630 1.00 0.59 C ATOM 751 CG1 VAL A 45 9.990 2.823 0.605 1.00 2.51 C ATOM 752 CG2 VAL A 45 11.236 2.045 -1.427 1.00 3.05 C ATOM 0 H VAL A 45 10.537 5.646 -0.173 1.00 0.46 H new ATOM 0 HA VAL A 45 10.331 4.048 -2.524 1.00 0.48 H new ATOM 0 HB VAL A 45 11.649 3.797 -0.288 1.00 0.59 H new ATOM 0 HG11 VAL A 45 10.609 2.169 1.219 1.00 2.51 H new ATOM 0 HG12 VAL A 45 9.711 3.705 1.181 1.00 2.51 H new ATOM 0 HG13 VAL A 45 9.090 2.289 0.300 1.00 2.51 H new ATOM 0 HG21 VAL A 45 11.833 1.394 -0.788 1.00 3.05 H new ATOM 0 HG22 VAL A 45 10.370 1.496 -1.796 1.00 3.05 H new ATOM 0 HG23 VAL A 45 11.840 2.378 -2.271 1.00 3.05 H new ATOM 762 N LEU A 46 7.623 4.411 -0.626 1.00 0.39 N ATOM 763 CA LEU A 46 6.239 3.998 -0.783 1.00 0.41 C ATOM 764 C LEU A 46 5.630 4.521 -2.085 1.00 0.40 C ATOM 765 O LEU A 46 4.728 3.903 -2.651 1.00 0.50 O ATOM 766 CB LEU A 46 5.470 4.508 0.413 1.00 0.45 C ATOM 767 CG LEU A 46 6.259 4.372 1.729 1.00 0.40 C ATOM 768 CD1 LEU A 46 5.350 4.619 2.915 1.00 0.53 C ATOM 769 CD2 LEU A 46 6.984 3.043 1.921 1.00 0.43 C ATOM 0 H LEU A 46 7.854 5.080 0.108 1.00 0.39 H new ATOM 0 HA LEU A 46 6.188 2.911 -0.838 1.00 0.41 H new ATOM 0 HB2 LEU A 46 5.213 5.555 0.255 1.00 0.45 H new ATOM 0 HB3 LEU A 46 4.532 3.959 0.498 1.00 0.45 H new ATOM 0 HG LEU A 46 7.039 5.130 1.662 1.00 0.40 H new ATOM 0 HD11 LEU A 46 5.921 4.520 3.838 1.00 0.53 H new ATOM 0 HD12 LEU A 46 4.935 5.625 2.852 1.00 0.53 H new ATOM 0 HD13 LEU A 46 4.539 3.891 2.910 1.00 0.53 H new ATOM 0 HD21 LEU A 46 7.508 3.049 2.877 1.00 0.43 H new ATOM 0 HD22 LEU A 46 6.260 2.228 1.910 1.00 0.43 H new ATOM 0 HD23 LEU A 46 7.703 2.901 1.114 1.00 0.43 H new ATOM 781 N ARG A 47 6.143 5.643 -2.589 1.00 0.35 N ATOM 782 CA ARG A 47 5.712 6.185 -3.862 1.00 0.36 C ATOM 783 C ARG A 47 6.314 5.428 -5.040 1.00 0.36 C ATOM 784 O ARG A 47 5.689 5.369 -6.095 1.00 0.41 O ATOM 785 CB ARG A 47 6.080 7.663 -3.925 1.00 0.42 C ATOM 786 CG ARG A 47 5.403 8.325 -5.127 1.00 1.11 C ATOM 787 CD ARG A 47 4.562 9.518 -4.675 1.00 1.65 C ATOM 788 NE ARG A 47 4.030 10.248 -5.832 1.00 2.67 N ATOM 789 CZ ARG A 47 4.756 11.050 -6.614 1.00 3.09 C ATOM 790 NH1 ARG A 47 6.053 11.250 -6.358 1.00 2.97 N ATOM 791 NH2 ARG A 47 4.172 11.630 -7.661 1.00 4.30 N ATOM 0 H ARG A 47 6.865 6.194 -2.124 1.00 0.35 H new ATOM 0 HA ARG A 47 4.631 6.070 -3.936 1.00 0.36 H new ATOM 0 HB2 ARG A 47 5.773 8.161 -3.005 1.00 0.42 H new ATOM 0 HB3 ARG A 47 7.162 7.773 -4.001 1.00 0.42 H new ATOM 0 HG2 ARG A 47 6.157 8.654 -5.842 1.00 1.11 H new ATOM 0 HG3 ARG A 47 4.771 7.601 -5.641 1.00 1.11 H new ATOM 0 HD2 ARG A 47 3.740 9.173 -4.048 1.00 1.65 H new ATOM 0 HD3 ARG A 47 5.169 10.187 -4.065 1.00 1.65 H new ATOM 0 HE ARG A 47 3.041 10.135 -6.053 1.00 2.67 H new ATOM 0 HH11 ARG A 47 6.493 10.789 -5.562 1.00 2.97 H new ATOM 0 HH12 ARG A 47 6.603 11.864 -6.959 1.00 2.97 H new ATOM 0 HH21 ARG A 47 3.185 11.458 -7.854 1.00 4.30 H new ATOM 0 HH22 ARG A 47 4.711 12.246 -8.269 1.00 4.30 H new ATOM 805 N GLU A 48 7.469 4.787 -4.875 1.00 0.35 N ATOM 806 CA GLU A 48 8.095 4.036 -5.953 1.00 0.38 C ATOM 807 C GLU A 48 7.291 2.786 -6.295 1.00 0.37 C ATOM 808 O GLU A 48 7.496 2.187 -7.346 1.00 0.50 O ATOM 809 CB GLU A 48 9.527 3.651 -5.560 1.00 0.41 C ATOM 810 CG GLU A 48 10.545 4.691 -6.041 1.00 0.58 C ATOM 811 CD GLU A 48 11.853 4.015 -6.451 1.00 1.04 C ATOM 812 OE1 GLU A 48 12.567 3.544 -5.537 1.00 2.38 O ATOM 813 OE2 GLU A 48 12.110 3.961 -7.674 1.00 1.62 O ATOM 0 H GLU A 48 7.990 4.775 -3.998 1.00 0.35 H new ATOM 0 HA GLU A 48 8.122 4.671 -6.838 1.00 0.38 H new ATOM 0 HB2 GLU A 48 9.593 3.551 -4.477 1.00 0.41 H new ATOM 0 HB3 GLU A 48 9.772 2.678 -5.985 1.00 0.41 H new ATOM 0 HG2 GLU A 48 10.135 5.245 -6.886 1.00 0.58 H new ATOM 0 HG3 GLU A 48 10.736 5.414 -5.248 1.00 0.58 H new ATOM 820 N GLN A 49 6.360 2.401 -5.425 1.00 0.33 N ATOM 821 CA GLN A 49 5.506 1.247 -5.634 1.00 0.34 C ATOM 822 C GLN A 49 4.040 1.649 -5.502 1.00 0.34 C ATOM 823 O GLN A 49 3.160 0.789 -5.448 1.00 0.35 O ATOM 824 CB GLN A 49 5.862 0.197 -4.596 1.00 0.36 C ATOM 825 CG GLN A 49 7.347 -0.199 -4.628 1.00 0.39 C ATOM 826 CD GLN A 49 7.660 -1.213 -5.719 1.00 0.85 C ATOM 827 OE1 GLN A 49 6.806 -1.590 -6.512 1.00 1.62 O ATOM 828 NE2 GLN A 49 8.896 -1.682 -5.760 1.00 0.93 N ATOM 0 H GLN A 49 6.180 2.890 -4.548 1.00 0.33 H new ATOM 0 HA GLN A 49 5.657 0.844 -6.636 1.00 0.34 H new ATOM 0 HB2 GLN A 49 5.614 0.575 -3.604 1.00 0.36 H new ATOM 0 HB3 GLN A 49 5.251 -0.691 -4.761 1.00 0.36 H new ATOM 0 HG2 GLN A 49 7.954 0.693 -4.782 1.00 0.39 H new ATOM 0 HG3 GLN A 49 7.629 -0.614 -3.660 1.00 0.39 H new ATOM 0 HE21 GLN A 49 9.589 -1.352 -5.088 1.00 0.93 H new ATOM 0 HE22 GLN A 49 9.156 -2.374 -6.463 1.00 0.93 H new ATOM 837 N ALA A 50 3.772 2.954 -5.406 1.00 0.36 N ATOM 838 CA ALA A 50 2.426 3.469 -5.305 1.00 0.39 C ATOM 839 C ALA A 50 1.557 2.906 -6.423 1.00 0.40 C ATOM 840 O ALA A 50 2.011 2.738 -7.551 1.00 0.49 O ATOM 841 CB ALA A 50 2.424 4.988 -5.394 1.00 0.53 C ATOM 0 H ALA A 50 4.492 3.676 -5.397 1.00 0.36 H new ATOM 0 HA ALA A 50 2.023 3.164 -4.339 1.00 0.39 H new ATOM 0 HB1 ALA A 50 1.401 5.356 -5.316 1.00 0.53 H new ATOM 0 HB2 ALA A 50 3.021 5.401 -4.581 1.00 0.53 H new ATOM 0 HB3 ALA A 50 2.849 5.297 -6.349 1.00 0.53 H new ATOM 847 N GLY A 51 0.289 2.650 -6.109 1.00 0.38 N ATOM 848 CA GLY A 51 -0.666 1.988 -6.973 1.00 0.49 C ATOM 849 C GLY A 51 -0.079 0.763 -7.678 1.00 0.45 C ATOM 850 O GLY A 51 -0.482 0.448 -8.795 1.00 0.49 O ATOM 0 H GLY A 51 -0.110 2.912 -5.208 1.00 0.38 H new ATOM 0 HA2 GLY A 51 -1.531 1.683 -6.384 1.00 0.49 H new ATOM 0 HA3 GLY A 51 -1.023 2.695 -7.721 1.00 0.49 H new ATOM 854 N GLY A 52 0.887 0.089 -7.051 1.00 0.42 N ATOM 855 CA GLY A 52 1.691 -0.951 -7.662 1.00 0.41 C ATOM 856 C GLY A 52 1.931 -2.058 -6.650 1.00 0.44 C ATOM 857 O GLY A 52 1.368 -2.028 -5.561 1.00 0.55 O ATOM 0 H GLY A 52 1.132 0.263 -6.076 1.00 0.42 H new ATOM 0 HA2 GLY A 52 1.184 -1.349 -8.541 1.00 0.41 H new ATOM 0 HA3 GLY A 52 2.642 -0.540 -8.001 1.00 0.41 H new ATOM 861 N ASP A 53 2.730 -3.059 -7.005 1.00 0.47 N ATOM 862 CA ASP A 53 2.954 -4.214 -6.149 1.00 0.47 C ATOM 863 C ASP A 53 4.246 -4.018 -5.375 1.00 0.50 C ATOM 864 O ASP A 53 5.334 -4.272 -5.883 1.00 0.63 O ATOM 865 CB ASP A 53 3.010 -5.489 -6.981 1.00 0.50 C ATOM 866 CG ASP A 53 2.760 -6.697 -6.082 1.00 2.00 C ATOM 867 OD1 ASP A 53 3.696 -7.070 -5.342 1.00 3.33 O ATOM 868 OD2 ASP A 53 1.610 -7.191 -6.106 1.00 2.86 O ATOM 0 H ASP A 53 3.237 -3.091 -7.889 1.00 0.47 H new ATOM 0 HA ASP A 53 2.128 -4.311 -5.445 1.00 0.47 H new ATOM 0 HB2 ASP A 53 2.262 -5.452 -7.773 1.00 0.50 H new ATOM 0 HB3 ASP A 53 3.983 -5.578 -7.464 1.00 0.50 H new ATOM 873 N ALA A 54 4.141 -3.528 -4.144 1.00 0.48 N ATOM 874 CA ALA A 54 5.323 -3.330 -3.326 1.00 0.52 C ATOM 875 C ALA A 54 5.555 -4.534 -2.427 1.00 0.46 C ATOM 876 O ALA A 54 6.454 -4.504 -1.588 1.00 0.45 O ATOM 877 CB ALA A 54 5.147 -2.078 -2.479 1.00 0.58 C ATOM 0 H ALA A 54 3.261 -3.265 -3.699 1.00 0.48 H new ATOM 0 HA ALA A 54 6.189 -3.212 -3.977 1.00 0.52 H new ATOM 0 HB1 ALA A 54 6.034 -1.927 -1.864 1.00 0.58 H new ATOM 0 HB2 ALA A 54 5.006 -1.215 -3.130 1.00 0.58 H new ATOM 0 HB3 ALA A 54 4.275 -2.193 -1.836 1.00 0.58 H new ATOM 883 N THR A 55 4.706 -5.562 -2.533 1.00 0.47 N ATOM 884 CA THR A 55 4.779 -6.723 -1.673 1.00 0.51 C ATOM 885 C THR A 55 6.161 -7.319 -1.761 1.00 0.53 C ATOM 886 O THR A 55 6.688 -7.727 -0.732 1.00 0.56 O ATOM 887 CB THR A 55 3.687 -7.720 -2.071 1.00 0.61 C ATOM 888 OG1 THR A 55 2.581 -7.522 -1.234 1.00 1.26 O ATOM 889 CG2 THR A 55 4.089 -9.182 -1.944 1.00 1.00 C ATOM 0 H THR A 55 3.953 -5.602 -3.220 1.00 0.47 H new ATOM 0 HA THR A 55 4.605 -6.445 -0.634 1.00 0.51 H new ATOM 0 HB THR A 55 3.477 -7.531 -3.124 1.00 0.61 H new ATOM 0 HG1 THR A 55 2.420 -8.333 -0.707 1.00 1.26 H new ATOM 0 HG21 THR A 55 3.256 -9.816 -2.246 1.00 1.00 H new ATOM 0 HG22 THR A 55 4.947 -9.380 -2.586 1.00 1.00 H new ATOM 0 HG23 THR A 55 4.352 -9.398 -0.909 1.00 1.00 H new ATOM 897 N GLU A 56 6.754 -7.322 -2.956 1.00 0.57 N ATOM 898 CA GLU A 56 8.101 -7.823 -3.126 1.00 0.63 C ATOM 899 C GLU A 56 9.053 -7.117 -2.176 1.00 0.60 C ATOM 900 O GLU A 56 9.836 -7.785 -1.521 1.00 0.78 O ATOM 901 CB GLU A 56 8.567 -7.625 -4.567 1.00 0.73 C ATOM 902 CG GLU A 56 7.847 -8.590 -5.515 1.00 1.57 C ATOM 903 CD GLU A 56 8.823 -9.170 -6.539 1.00 2.24 C ATOM 904 OE1 GLU A 56 8.996 -8.535 -7.603 1.00 2.71 O ATOM 905 OE2 GLU A 56 9.390 -10.243 -6.236 1.00 3.31 O ATOM 0 H GLU A 56 6.317 -6.982 -3.813 1.00 0.57 H new ATOM 0 HA GLU A 56 8.100 -8.889 -2.899 1.00 0.63 H new ATOM 0 HB2 GLU A 56 8.378 -6.597 -4.876 1.00 0.73 H new ATOM 0 HB3 GLU A 56 9.644 -7.784 -4.630 1.00 0.73 H new ATOM 0 HG2 GLU A 56 7.391 -9.397 -4.942 1.00 1.57 H new ATOM 0 HG3 GLU A 56 7.040 -8.068 -6.029 1.00 1.57 H new ATOM 912 N ASN A 57 8.972 -5.789 -2.057 1.00 0.55 N ATOM 913 CA ASN A 57 9.829 -5.031 -1.163 1.00 0.54 C ATOM 914 C ASN A 57 9.534 -5.390 0.270 1.00 0.50 C ATOM 915 O ASN A 57 10.413 -5.880 0.958 1.00 0.54 O ATOM 916 CB ASN A 57 9.595 -3.529 -1.294 1.00 0.58 C ATOM 917 CG ASN A 57 10.336 -2.947 -2.472 1.00 0.79 C ATOM 918 OD1 ASN A 57 9.926 -3.099 -3.612 1.00 2.06 O ATOM 919 ND2 ASN A 57 11.432 -2.255 -2.212 1.00 1.50 N ATOM 0 H ASN A 57 8.309 -5.217 -2.580 1.00 0.55 H new ATOM 0 HA ASN A 57 10.856 -5.276 -1.436 1.00 0.54 H new ATOM 0 HB2 ASN A 57 8.528 -3.336 -1.404 1.00 0.58 H new ATOM 0 HB3 ASN A 57 9.917 -3.030 -0.380 1.00 0.58 H new ATOM 0 HD21 ASN A 57 11.960 -1.831 -2.975 1.00 1.50 H new ATOM 0 HD22 ASN A 57 11.750 -2.145 -1.249 1.00 1.50 H new ATOM 926 N PHE A 58 8.323 -5.089 0.731 1.00 0.52 N ATOM 927 CA PHE A 58 7.896 -5.470 2.084 1.00 0.48 C ATOM 928 C PHE A 58 8.427 -6.847 2.526 1.00 0.48 C ATOM 929 O PHE A 58 8.856 -7.000 3.671 1.00 0.48 O ATOM 930 CB PHE A 58 6.370 -5.422 2.156 1.00 0.54 C ATOM 931 CG PHE A 58 5.764 -5.996 3.420 1.00 0.69 C ATOM 932 CD1 PHE A 58 5.603 -7.390 3.548 1.00 2.10 C ATOM 933 CD2 PHE A 58 5.353 -5.143 4.462 1.00 1.34 C ATOM 934 CE1 PHE A 58 5.043 -7.932 4.713 1.00 2.52 C ATOM 935 CE2 PHE A 58 4.777 -5.683 5.623 1.00 1.41 C ATOM 936 CZ PHE A 58 4.623 -7.075 5.739 1.00 1.62 C ATOM 0 H PHE A 58 7.618 -4.584 0.193 1.00 0.52 H new ATOM 0 HA PHE A 58 8.328 -4.753 2.782 1.00 0.48 H new ATOM 0 HB2 PHE A 58 6.050 -4.385 2.058 1.00 0.54 H new ATOM 0 HB3 PHE A 58 5.965 -5.962 1.300 1.00 0.54 H new ATOM 0 HD1 PHE A 58 5.912 -8.043 2.745 1.00 2.10 H new ATOM 0 HD2 PHE A 58 5.481 -4.075 4.368 1.00 1.34 H new ATOM 0 HE1 PHE A 58 4.936 -9.001 4.819 1.00 2.52 H new ATOM 0 HE2 PHE A 58 4.454 -5.032 6.422 1.00 1.41 H new ATOM 0 HZ PHE A 58 4.175 -7.489 6.630 1.00 1.62 H new ATOM 946 N GLU A 59 8.408 -7.831 1.623 1.00 0.54 N ATOM 947 CA GLU A 59 8.899 -9.179 1.870 1.00 0.60 C ATOM 948 C GLU A 59 10.424 -9.211 1.948 1.00 0.68 C ATOM 949 O GLU A 59 10.965 -9.693 2.936 1.00 0.83 O ATOM 950 CB GLU A 59 8.401 -10.121 0.760 1.00 0.76 C ATOM 951 CG GLU A 59 7.225 -10.962 1.256 1.00 1.02 C ATOM 952 CD GLU A 59 7.717 -12.083 2.172 1.00 1.26 C ATOM 953 OE1 GLU A 59 7.814 -11.820 3.391 1.00 2.07 O ATOM 954 OE2 GLU A 59 7.975 -13.186 1.642 1.00 1.97 O ATOM 0 H GLU A 59 8.041 -7.704 0.680 1.00 0.54 H new ATOM 0 HA GLU A 59 8.512 -9.514 2.832 1.00 0.60 H new ATOM 0 HB2 GLU A 59 8.097 -9.538 -0.110 1.00 0.76 H new ATOM 0 HB3 GLU A 59 9.212 -10.774 0.439 1.00 0.76 H new ATOM 0 HG2 GLU A 59 6.519 -10.329 1.793 1.00 1.02 H new ATOM 0 HG3 GLU A 59 6.690 -11.387 0.407 1.00 1.02 H new ATOM 961 N ASP A 60 11.111 -8.701 0.921 1.00 0.69 N ATOM 962 CA ASP A 60 12.570 -8.704 0.791 1.00 0.81 C ATOM 963 C ASP A 60 13.196 -8.084 2.032 1.00 0.75 C ATOM 964 O ASP A 60 14.072 -8.667 2.666 1.00 0.95 O ATOM 965 CB ASP A 60 13.008 -7.895 -0.445 1.00 0.86 C ATOM 966 CG ASP A 60 14.203 -8.530 -1.149 1.00 1.35 C ATOM 967 OD1 ASP A 60 15.310 -8.468 -0.575 1.00 2.52 O ATOM 968 OD2 ASP A 60 13.998 -9.052 -2.267 1.00 1.97 O ATOM 0 H ASP A 60 10.648 -8.258 0.128 1.00 0.69 H new ATOM 0 HA ASP A 60 12.902 -9.736 0.678 1.00 0.81 H new ATOM 0 HB2 ASP A 60 12.174 -7.819 -1.143 1.00 0.86 H new ATOM 0 HB3 ASP A 60 13.263 -6.880 -0.142 1.00 0.86 H new ATOM 973 N VAL A 61 12.692 -6.897 2.389 1.00 0.60 N ATOM 974 CA VAL A 61 13.048 -6.167 3.592 1.00 0.73 C ATOM 975 C VAL A 61 13.007 -7.111 4.778 1.00 0.66 C ATOM 976 O VAL A 61 13.920 -7.094 5.602 1.00 0.90 O ATOM 977 CB VAL A 61 12.139 -4.934 3.791 1.00 0.90 C ATOM 978 CG1 VAL A 61 12.328 -4.327 5.194 1.00 1.79 C ATOM 979 CG2 VAL A 61 12.396 -3.854 2.728 1.00 1.86 C ATOM 0 H VAL A 61 12.000 -6.408 1.821 1.00 0.60 H new ATOM 0 HA VAL A 61 14.063 -5.781 3.495 1.00 0.73 H new ATOM 0 HB VAL A 61 11.112 -5.283 3.685 1.00 0.90 H new ATOM 0 HG11 VAL A 61 11.676 -3.461 5.306 1.00 1.79 H new ATOM 0 HG12 VAL A 61 12.076 -5.071 5.949 1.00 1.79 H new ATOM 0 HG13 VAL A 61 13.366 -4.019 5.320 1.00 1.79 H new ATOM 0 HG21 VAL A 61 11.736 -3.005 2.905 1.00 1.86 H new ATOM 0 HG22 VAL A 61 13.434 -3.525 2.787 1.00 1.86 H new ATOM 0 HG23 VAL A 61 12.201 -4.265 1.737 1.00 1.86 H new ATOM 989 N GLY A 62 11.979 -7.951 4.862 1.00 0.60 N ATOM 990 CA GLY A 62 11.961 -8.950 5.902 1.00 0.91 C ATOM 991 C GLY A 62 11.348 -8.307 7.133 1.00 1.06 C ATOM 992 O GLY A 62 11.768 -8.626 8.242 1.00 2.00 O ATOM 0 H GLY A 62 11.173 -7.955 4.237 1.00 0.60 H new ATOM 0 HA2 GLY A 62 11.379 -9.818 5.591 1.00 0.91 H new ATOM 0 HA3 GLY A 62 12.970 -9.302 6.114 1.00 0.91 H new ATOM 996 N HIS A 63 10.423 -7.350 6.907 1.00 0.53 N ATOM 997 CA HIS A 63 9.894 -6.395 7.875 1.00 0.54 C ATOM 998 C HIS A 63 9.634 -7.008 9.243 1.00 0.68 C ATOM 999 O HIS A 63 9.363 -8.200 9.389 1.00 1.15 O ATOM 1000 CB HIS A 63 8.572 -5.769 7.381 1.00 0.54 C ATOM 1001 CG HIS A 63 8.680 -4.489 6.590 1.00 0.44 C ATOM 1002 ND1 HIS A 63 9.011 -4.422 5.268 1.00 0.48 N ATOM 1003 CD2 HIS A 63 8.374 -3.219 7.016 1.00 0.35 C ATOM 1004 CE1 HIS A 63 8.946 -3.133 4.895 1.00 0.41 C ATOM 1005 NE2 HIS A 63 8.551 -2.357 5.922 1.00 0.33 N ATOM 0 H HIS A 63 10.007 -7.225 5.984 1.00 0.53 H new ATOM 0 HA HIS A 63 10.669 -5.635 7.973 1.00 0.54 H new ATOM 0 HB2 HIS A 63 8.056 -6.506 6.766 1.00 0.54 H new ATOM 0 HB3 HIS A 63 7.940 -5.580 8.249 1.00 0.54 H new ATOM 0 HD1 HIS A 63 9.263 -5.209 4.670 1.00 0.48 H new ATOM 0 HD2 HIS A 63 8.056 -2.936 8.009 1.00 0.35 H new ATOM 0 HE1 HIS A 63 9.179 -2.769 3.905 1.00 0.41 H new ATOM 1013 N SER A 64 9.612 -6.133 10.248 1.00 0.80 N ATOM 1014 CA SER A 64 9.269 -6.520 11.595 1.00 0.92 C ATOM 1015 C SER A 64 7.787 -6.896 11.703 1.00 0.81 C ATOM 1016 O SER A 64 6.987 -6.733 10.780 1.00 0.69 O ATOM 1017 CB SER A 64 9.628 -5.359 12.523 1.00 1.04 C ATOM 1018 OG SER A 64 8.995 -4.184 12.069 1.00 2.26 O ATOM 0 H SER A 64 9.832 -5.143 10.141 1.00 0.80 H new ATOM 0 HA SER A 64 9.830 -7.408 11.886 1.00 0.92 H new ATOM 0 HB2 SER A 64 9.314 -5.584 13.543 1.00 1.04 H new ATOM 0 HB3 SER A 64 10.709 -5.218 12.546 1.00 1.04 H new ATOM 0 HG SER A 64 9.223 -3.439 12.664 1.00 2.26 H new ATOM 1024 N THR A 65 7.402 -7.383 12.880 1.00 1.02 N ATOM 1025 CA THR A 65 6.032 -7.778 13.141 1.00 1.02 C ATOM 1026 C THR A 65 5.172 -6.563 13.470 1.00 0.88 C ATOM 1027 O THR A 65 4.057 -6.456 12.979 1.00 0.85 O ATOM 1028 CB THR A 65 6.053 -8.797 14.278 1.00 1.23 C ATOM 1029 OG1 THR A 65 6.464 -10.040 13.749 1.00 1.21 O ATOM 1030 CG2 THR A 65 4.688 -8.957 14.935 1.00 1.45 C ATOM 0 H THR A 65 8.032 -7.512 13.672 1.00 1.02 H new ATOM 0 HA THR A 65 5.585 -8.233 12.257 1.00 1.02 H new ATOM 0 HB THR A 65 6.742 -8.443 15.044 1.00 1.23 H new ATOM 0 HG1 THR A 65 6.486 -10.709 14.465 1.00 1.21 H new ATOM 0 HG21 THR A 65 4.754 -9.692 15.737 1.00 1.45 H new ATOM 0 HG22 THR A 65 4.367 -8.000 15.346 1.00 1.45 H new ATOM 0 HG23 THR A 65 3.964 -9.294 14.193 1.00 1.45 H new ATOM 1038 N ASP A 66 5.684 -5.615 14.255 1.00 0.87 N ATOM 1039 CA ASP A 66 4.934 -4.399 14.574 1.00 0.83 C ATOM 1040 C ASP A 66 4.553 -3.691 13.268 1.00 0.68 C ATOM 1041 O ASP A 66 3.481 -3.120 13.107 1.00 0.65 O ATOM 1042 CB ASP A 66 5.814 -3.493 15.448 1.00 1.00 C ATOM 1043 CG ASP A 66 4.994 -2.612 16.387 1.00 1.87 C ATOM 1044 OD1 ASP A 66 4.160 -1.841 15.872 1.00 2.93 O ATOM 1045 OD2 ASP A 66 5.244 -2.716 17.608 1.00 2.59 O ATOM 0 H ASP A 66 6.610 -5.664 14.680 1.00 0.87 H new ATOM 0 HA ASP A 66 4.022 -4.640 15.120 1.00 0.83 H new ATOM 0 HB2 ASP A 66 6.494 -4.110 16.035 1.00 1.00 H new ATOM 0 HB3 ASP A 66 6.429 -2.861 14.807 1.00 1.00 H new ATOM 1050 N ALA A 67 5.401 -3.838 12.251 1.00 0.60 N ATOM 1051 CA ALA A 67 5.108 -3.300 10.942 1.00 0.49 C ATOM 1052 C ALA A 67 3.903 -4.004 10.336 1.00 0.49 C ATOM 1053 O ALA A 67 2.988 -3.340 9.861 1.00 0.58 O ATOM 1054 CB ALA A 67 6.328 -3.446 10.042 1.00 0.49 C ATOM 0 H ALA A 67 6.294 -4.327 12.318 1.00 0.60 H new ATOM 0 HA ALA A 67 4.867 -2.241 11.037 1.00 0.49 H new ATOM 0 HB1 ALA A 67 6.103 -3.039 9.056 1.00 0.49 H new ATOM 0 HB2 ALA A 67 7.167 -2.903 10.476 1.00 0.49 H new ATOM 0 HB3 ALA A 67 6.587 -4.501 9.949 1.00 0.49 H new ATOM 1060 N ARG A 68 3.867 -5.342 10.392 1.00 0.50 N ATOM 1061 CA ARG A 68 2.699 -6.085 9.928 1.00 0.58 C ATOM 1062 C ARG A 68 1.401 -5.562 10.617 1.00 0.64 C ATOM 1063 O ARG A 68 0.311 -5.774 10.089 1.00 0.74 O ATOM 1064 CB ARG A 68 2.852 -7.572 10.211 1.00 0.75 C ATOM 1065 CG ARG A 68 3.675 -8.104 9.045 1.00 1.43 C ATOM 1066 CD ARG A 68 4.330 -9.430 9.374 1.00 2.12 C ATOM 1067 NE ARG A 68 3.426 -10.543 9.086 1.00 2.33 N ATOM 1068 CZ ARG A 68 3.735 -11.821 9.320 1.00 3.02 C ATOM 1069 NH1 ARG A 68 4.904 -12.121 9.886 1.00 3.90 N ATOM 1070 NH2 ARG A 68 2.876 -12.782 8.986 1.00 3.30 N ATOM 0 H ARG A 68 4.626 -5.922 10.750 1.00 0.50 H new ATOM 0 HA ARG A 68 2.621 -5.933 8.851 1.00 0.58 H new ATOM 0 HB2 ARG A 68 3.355 -7.744 11.162 1.00 0.75 H new ATOM 0 HB3 ARG A 68 1.882 -8.066 10.269 1.00 0.75 H new ATOM 0 HG2 ARG A 68 3.033 -8.223 8.172 1.00 1.43 H new ATOM 0 HG3 ARG A 68 4.442 -7.376 8.780 1.00 1.43 H new ATOM 0 HD2 ARG A 68 5.247 -9.541 8.795 1.00 2.12 H new ATOM 0 HD3 ARG A 68 4.614 -9.449 10.426 1.00 2.12 H new ATOM 0 HE ARG A 68 2.512 -10.332 8.686 1.00 2.33 H new ATOM 0 HH11 ARG A 68 5.555 -11.377 10.137 1.00 3.90 H new ATOM 0 HH12 ARG A 68 5.148 -13.095 10.068 1.00 3.90 H new ATOM 0 HH21 ARG A 68 1.985 -12.541 8.553 1.00 3.30 H new ATOM 0 HH22 ARG A 68 3.109 -13.759 9.164 1.00 3.30 H new ATOM 1084 N GLU A 69 1.487 -4.944 11.814 1.00 0.66 N ATOM 1085 CA GLU A 69 0.328 -4.476 12.586 1.00 0.75 C ATOM 1086 C GLU A 69 -0.201 -3.144 12.078 1.00 0.64 C ATOM 1087 O GLU A 69 -1.412 -2.988 11.935 1.00 0.68 O ATOM 1088 CB GLU A 69 0.638 -4.297 14.083 1.00 0.97 C ATOM 1089 CG GLU A 69 0.636 -5.619 14.848 1.00 1.27 C ATOM 1090 CD GLU A 69 -0.257 -5.521 16.087 1.00 1.50 C ATOM 1091 OE1 GLU A 69 -1.493 -5.605 15.900 1.00 1.91 O ATOM 1092 OE2 GLU A 69 0.298 -5.359 17.194 1.00 2.36 O ATOM 0 H GLU A 69 2.378 -4.756 12.273 1.00 0.66 H new ATOM 0 HA GLU A 69 -0.419 -5.259 12.455 1.00 0.75 H new ATOM 0 HB2 GLU A 69 1.612 -3.820 14.194 1.00 0.97 H new ATOM 0 HB3 GLU A 69 -0.098 -3.625 14.524 1.00 0.97 H new ATOM 0 HG2 GLU A 69 0.282 -6.420 14.200 1.00 1.27 H new ATOM 0 HG3 GLU A 69 1.653 -5.875 15.145 1.00 1.27 H new ATOM 1099 N LEU A 70 0.658 -2.161 11.808 1.00 0.60 N ATOM 1100 CA LEU A 70 0.200 -0.908 11.254 1.00 0.64 C ATOM 1101 C LEU A 70 -0.498 -1.142 9.907 1.00 0.55 C ATOM 1102 O LEU A 70 -1.503 -0.500 9.625 1.00 0.64 O ATOM 1103 CB LEU A 70 1.416 -0.017 11.080 1.00 0.80 C ATOM 1104 CG LEU A 70 2.088 0.438 12.387 1.00 0.73 C ATOM 1105 CD1 LEU A 70 3.573 0.050 12.442 1.00 2.18 C ATOM 1106 CD2 LEU A 70 1.982 1.955 12.512 1.00 1.16 C ATOM 0 H LEU A 70 1.664 -2.216 11.966 1.00 0.60 H new ATOM 0 HA LEU A 70 -0.524 -0.436 11.918 1.00 0.64 H new ATOM 0 HB2 LEU A 70 2.153 -0.549 10.478 1.00 0.80 H new ATOM 0 HB3 LEU A 70 1.121 0.867 10.515 1.00 0.80 H new ATOM 0 HG LEU A 70 1.572 -0.062 13.207 1.00 0.73 H new ATOM 0 HD11 LEU A 70 4.004 0.392 13.383 1.00 2.18 H new ATOM 0 HD12 LEU A 70 3.669 -1.034 12.372 1.00 2.18 H new ATOM 0 HD13 LEU A 70 4.102 0.515 11.610 1.00 2.18 H new ATOM 0 HD21 LEU A 70 2.458 2.278 13.438 1.00 1.16 H new ATOM 0 HD22 LEU A 70 2.480 2.426 11.664 1.00 1.16 H new ATOM 0 HD23 LEU A 70 0.932 2.247 12.523 1.00 1.16 H new ATOM 1118 N SER A 71 -0.070 -2.132 9.116 1.00 0.47 N ATOM 1119 CA SER A 71 -0.785 -2.570 7.910 1.00 0.56 C ATOM 1120 C SER A 71 -2.267 -2.810 8.153 1.00 0.60 C ATOM 1121 O SER A 71 -3.096 -2.592 7.272 1.00 0.83 O ATOM 1122 CB SER A 71 -0.108 -3.805 7.314 1.00 0.66 C ATOM 1123 OG SER A 71 1.207 -3.949 7.792 1.00 1.63 O ATOM 0 H SER A 71 0.787 -2.655 9.295 1.00 0.47 H new ATOM 0 HA SER A 71 -0.730 -1.755 7.188 1.00 0.56 H new ATOM 0 HB2 SER A 71 -0.687 -4.695 7.562 1.00 0.66 H new ATOM 0 HB3 SER A 71 -0.095 -3.726 6.227 1.00 0.66 H new ATOM 0 HG SER A 71 1.666 -4.647 7.281 1.00 1.63 H new ATOM 1129 N LYS A 72 -2.636 -3.181 9.366 1.00 0.53 N ATOM 1130 CA LYS A 72 -4.026 -3.375 9.709 1.00 0.63 C ATOM 1131 C LYS A 72 -4.798 -2.057 9.676 1.00 0.56 C ATOM 1132 O LYS A 72 -5.946 -2.016 9.238 1.00 0.70 O ATOM 1133 CB LYS A 72 -4.068 -3.982 11.105 1.00 0.77 C ATOM 1134 CG LYS A 72 -5.381 -4.732 11.284 1.00 1.02 C ATOM 1135 CD LYS A 72 -5.665 -4.925 12.775 1.00 2.51 C ATOM 1136 CE LYS A 72 -6.864 -4.072 13.193 1.00 3.84 C ATOM 1137 NZ LYS A 72 -8.123 -4.618 12.641 1.00 4.14 N ATOM 0 H LYS A 72 -1.985 -3.354 10.132 1.00 0.53 H new ATOM 0 HA LYS A 72 -4.500 -4.036 8.983 1.00 0.63 H new ATOM 0 HB2 LYS A 72 -3.226 -4.660 11.246 1.00 0.77 H new ATOM 0 HB3 LYS A 72 -3.977 -3.199 11.858 1.00 0.77 H new ATOM 0 HG2 LYS A 72 -6.195 -4.177 10.818 1.00 1.02 H new ATOM 0 HG3 LYS A 72 -5.329 -5.700 10.785 1.00 1.02 H new ATOM 0 HD2 LYS A 72 -5.866 -5.976 12.982 1.00 2.51 H new ATOM 0 HD3 LYS A 72 -4.788 -4.647 13.360 1.00 2.51 H new ATOM 0 HE2 LYS A 72 -6.926 -4.034 14.281 1.00 3.84 H new ATOM 0 HE3 LYS A 72 -6.725 -3.048 12.846 1.00 3.84 H new ATOM 0 HZ1 LYS A 72 -8.933 -4.176 13.121 1.00 4.14 H new ATOM 0 HZ2 LYS A 72 -8.172 -4.416 11.622 1.00 4.14 H new ATOM 0 HZ3 LYS A 72 -8.151 -5.647 12.792 1.00 4.14 H new ATOM 1151 N THR A 73 -4.198 -0.970 10.161 1.00 0.51 N ATOM 1152 CA THR A 73 -4.820 0.341 10.077 1.00 0.50 C ATOM 1153 C THR A 73 -4.616 0.984 8.703 1.00 0.55 C ATOM 1154 O THR A 73 -5.089 2.090 8.471 1.00 0.69 O ATOM 1155 CB THR A 73 -4.418 1.221 11.268 1.00 0.57 C ATOM 1156 OG1 THR A 73 -5.522 2.057 11.547 1.00 1.39 O ATOM 1157 CG2 THR A 73 -3.142 2.039 11.066 1.00 1.08 C ATOM 0 H THR A 73 -3.284 -0.976 10.614 1.00 0.51 H new ATOM 0 HA THR A 73 -5.900 0.221 10.161 1.00 0.50 H new ATOM 0 HB THR A 73 -4.172 0.569 12.106 1.00 0.57 H new ATOM 0 HG1 THR A 73 -5.308 2.638 12.306 1.00 1.39 H new ATOM 0 HG21 THR A 73 -2.941 2.627 11.961 1.00 1.08 H new ATOM 0 HG22 THR A 73 -2.305 1.367 10.878 1.00 1.08 H new ATOM 0 HG23 THR A 73 -3.269 2.707 10.214 1.00 1.08 H new ATOM 1165 N PHE A 74 -3.931 0.311 7.777 1.00 0.57 N ATOM 1166 CA PHE A 74 -3.573 0.900 6.494 1.00 0.59 C ATOM 1167 C PHE A 74 -4.451 0.389 5.378 1.00 0.50 C ATOM 1168 O PHE A 74 -4.803 1.158 4.491 1.00 0.51 O ATOM 1169 CB PHE A 74 -2.155 0.497 6.142 1.00 0.78 C ATOM 1170 CG PHE A 74 -1.061 1.130 6.928 1.00 0.83 C ATOM 1171 CD1 PHE A 74 -1.330 1.985 8.007 1.00 1.52 C ATOM 1172 CD2 PHE A 74 0.253 0.860 6.535 1.00 2.09 C ATOM 1173 CE1 PHE A 74 -0.274 2.511 8.751 1.00 1.49 C ATOM 1174 CE2 PHE A 74 1.307 1.478 7.204 1.00 2.21 C ATOM 1175 CZ PHE A 74 1.036 2.239 8.348 1.00 1.04 C ATOM 0 H PHE A 74 -3.613 -0.651 7.898 1.00 0.57 H new ATOM 0 HA PHE A 74 -3.689 1.979 6.591 1.00 0.59 H new ATOM 0 HB2 PHE A 74 -2.072 -0.584 6.254 1.00 0.78 H new ATOM 0 HB3 PHE A 74 -1.990 0.722 5.088 1.00 0.78 H new ATOM 0 HD1 PHE A 74 -2.350 2.235 8.260 1.00 1.52 H new ATOM 0 HD2 PHE A 74 0.449 0.179 5.720 1.00 2.09 H new ATOM 0 HE1 PHE A 74 -0.466 3.118 9.623 1.00 1.49 H new ATOM 0 HE2 PHE A 74 2.320 1.372 6.845 1.00 2.21 H new ATOM 0 HZ PHE A 74 1.858 2.625 8.932 1.00 1.04 H new ATOM 1185 N ILE A 75 -4.732 -0.918 5.370 1.00 0.66 N ATOM 1186 CA ILE A 75 -5.648 -1.525 4.426 1.00 0.64 C ATOM 1187 C ILE A 75 -6.914 -0.674 4.397 1.00 0.66 C ATOM 1188 O ILE A 75 -7.669 -0.608 5.360 1.00 0.90 O ATOM 1189 CB ILE A 75 -5.853 -3.019 4.763 1.00 0.75 C ATOM 1190 CG1 ILE A 75 -5.440 -3.890 3.570 1.00 0.92 C ATOM 1191 CG2 ILE A 75 -7.281 -3.395 5.179 1.00 0.90 C ATOM 1192 CD1 ILE A 75 -5.091 -5.299 4.063 1.00 1.20 C ATOM 0 H ILE A 75 -4.322 -1.581 6.028 1.00 0.66 H new ATOM 0 HA ILE A 75 -5.254 -1.537 3.410 1.00 0.64 H new ATOM 0 HB ILE A 75 -5.220 -3.203 5.631 1.00 0.75 H new ATOM 0 HG12 ILE A 75 -6.251 -3.938 2.843 1.00 0.92 H new ATOM 0 HG13 ILE A 75 -4.583 -3.448 3.063 1.00 0.92 H new ATOM 0 HG21 ILE A 75 -7.328 -4.462 5.396 1.00 0.90 H new ATOM 0 HG22 ILE A 75 -7.561 -2.831 6.069 1.00 0.90 H new ATOM 0 HG23 ILE A 75 -7.970 -3.159 4.368 1.00 0.90 H new ATOM 0 HD11 ILE A 75 -4.797 -5.919 3.216 1.00 1.20 H new ATOM 0 HD12 ILE A 75 -4.267 -5.242 4.774 1.00 1.20 H new ATOM 0 HD13 ILE A 75 -5.961 -5.740 4.551 1.00 1.20 H new ATOM 1204 N ILE A 76 -7.102 0.051 3.306 1.00 0.50 N ATOM 1205 CA ILE A 76 -8.298 0.845 3.108 1.00 0.54 C ATOM 1206 C ILE A 76 -9.306 0.051 2.278 1.00 0.55 C ATOM 1207 O ILE A 76 -10.475 0.424 2.196 1.00 0.85 O ATOM 1208 CB ILE A 76 -7.926 2.162 2.425 1.00 0.51 C ATOM 1209 CG1 ILE A 76 -6.995 1.899 1.228 1.00 0.62 C ATOM 1210 CG2 ILE A 76 -7.316 3.145 3.428 1.00 0.46 C ATOM 1211 CD1 ILE A 76 -7.424 2.779 0.081 1.00 1.11 C ATOM 0 H ILE A 76 -6.432 0.104 2.538 1.00 0.50 H new ATOM 0 HA ILE A 76 -8.758 1.077 4.068 1.00 0.54 H new ATOM 0 HB ILE A 76 -8.833 2.627 2.039 1.00 0.51 H new ATOM 0 HG12 ILE A 76 -5.961 2.110 1.500 1.00 0.62 H new ATOM 0 HG13 ILE A 76 -7.041 0.850 0.937 1.00 0.62 H new ATOM 0 HG21 ILE A 76 -7.060 4.074 2.918 1.00 0.46 H new ATOM 0 HG22 ILE A 76 -8.037 3.352 4.219 1.00 0.46 H new ATOM 0 HG23 ILE A 76 -6.416 2.710 3.863 1.00 0.46 H new ATOM 0 HD11 ILE A 76 -6.773 2.604 -0.775 1.00 1.11 H new ATOM 0 HD12 ILE A 76 -8.453 2.545 -0.192 1.00 1.11 H new ATOM 0 HD13 ILE A 76 -7.357 3.825 0.380 1.00 1.11 H new ATOM 1223 N GLY A 77 -8.883 -1.053 1.658 1.00 0.48 N ATOM 1224 CA GLY A 77 -9.791 -1.889 0.909 1.00 0.51 C ATOM 1225 C GLY A 77 -9.057 -3.078 0.314 1.00 0.40 C ATOM 1226 O GLY A 77 -7.945 -3.395 0.729 1.00 0.44 O ATOM 0 H GLY A 77 -7.916 -1.379 1.667 1.00 0.48 H new ATOM 0 HA2 GLY A 77 -10.593 -2.238 1.560 1.00 0.51 H new ATOM 0 HA3 GLY A 77 -10.257 -1.307 0.114 1.00 0.51 H new ATOM 1230 N GLU A 78 -9.666 -3.749 -0.662 1.00 0.41 N ATOM 1231 CA GLU A 78 -9.013 -4.831 -1.383 1.00 0.43 C ATOM 1232 C GLU A 78 -9.258 -4.638 -2.872 1.00 0.49 C ATOM 1233 O GLU A 78 -10.035 -3.768 -3.258 1.00 0.63 O ATOM 1234 CB GLU A 78 -9.528 -6.179 -0.860 1.00 0.49 C ATOM 1235 CG GLU A 78 -8.714 -7.378 -1.355 1.00 2.12 C ATOM 1236 CD GLU A 78 -8.651 -8.570 -0.371 1.00 2.32 C ATOM 1237 OE1 GLU A 78 -8.550 -8.358 0.866 1.00 2.62 O ATOM 1238 OE2 GLU A 78 -8.664 -9.719 -0.861 1.00 3.30 O ATOM 0 H GLU A 78 -10.619 -3.557 -0.971 1.00 0.41 H new ATOM 0 HA GLU A 78 -7.935 -4.822 -1.221 1.00 0.43 H new ATOM 0 HB2 GLU A 78 -9.515 -6.166 0.230 1.00 0.49 H new ATOM 0 HB3 GLU A 78 -10.567 -6.305 -1.164 1.00 0.49 H new ATOM 0 HG2 GLU A 78 -9.140 -7.725 -2.297 1.00 2.12 H new ATOM 0 HG3 GLU A 78 -7.698 -7.046 -1.568 1.00 2.12 H new ATOM 1245 N LEU A 79 -8.573 -5.420 -3.706 1.00 0.63 N ATOM 1246 CA LEU A 79 -8.759 -5.391 -5.140 1.00 0.75 C ATOM 1247 C LEU A 79 -10.161 -5.848 -5.512 1.00 0.75 C ATOM 1248 O LEU A 79 -10.886 -6.424 -4.699 1.00 1.22 O ATOM 1249 CB LEU A 79 -7.693 -6.278 -5.812 1.00 1.22 C ATOM 1250 CG LEU A 79 -6.386 -5.546 -6.120 1.00 0.65 C ATOM 1251 CD1 LEU A 79 -6.673 -4.231 -6.816 1.00 1.87 C ATOM 1252 CD2 LEU A 79 -5.515 -5.275 -4.890 1.00 1.75 C ATOM 0 H LEU A 79 -7.872 -6.092 -3.395 1.00 0.63 H new ATOM 0 HA LEU A 79 -8.643 -4.367 -5.495 1.00 0.75 H new ATOM 0 HB2 LEU A 79 -7.479 -7.127 -5.163 1.00 1.22 H new ATOM 0 HB3 LEU A 79 -8.101 -6.680 -6.739 1.00 1.22 H new ATOM 0 HG LEU A 79 -5.822 -6.218 -6.767 1.00 0.65 H new ATOM 0 HD11 LEU A 79 -5.734 -3.720 -7.030 1.00 1.87 H new ATOM 0 HD12 LEU A 79 -7.203 -4.421 -7.749 1.00 1.87 H new ATOM 0 HD13 LEU A 79 -7.288 -3.604 -6.170 1.00 1.87 H new ATOM 0 HD21 LEU A 79 -4.608 -4.753 -5.194 1.00 1.75 H new ATOM 0 HD22 LEU A 79 -6.068 -4.658 -4.181 1.00 1.75 H new ATOM 0 HD23 LEU A 79 -5.249 -6.220 -4.417 1.00 1.75 H new ATOM 1264 N HIS A 80 -10.552 -5.571 -6.754 1.00 0.60 N ATOM 1265 CA HIS A 80 -11.888 -5.872 -7.215 1.00 0.87 C ATOM 1266 C HIS A 80 -12.088 -7.382 -7.224 1.00 1.22 C ATOM 1267 O HIS A 80 -11.135 -8.151 -7.348 1.00 1.29 O ATOM 1268 CB HIS A 80 -12.124 -5.290 -8.620 1.00 0.88 C ATOM 1269 CG HIS A 80 -13.367 -4.461 -8.791 1.00 1.07 C ATOM 1270 ND1 HIS A 80 -14.081 -4.294 -9.956 1.00 1.68 N ATOM 1271 CD2 HIS A 80 -13.929 -3.651 -7.849 1.00 1.16 C ATOM 1272 CE1 HIS A 80 -15.060 -3.406 -9.703 1.00 1.75 C ATOM 1273 NE2 HIS A 80 -15.010 -2.991 -8.430 1.00 1.38 N ATOM 0 H HIS A 80 -9.953 -5.136 -7.456 1.00 0.60 H new ATOM 0 HA HIS A 80 -12.610 -5.415 -6.538 1.00 0.87 H new ATOM 0 HB2 HIS A 80 -11.263 -4.677 -8.887 1.00 0.88 H new ATOM 0 HB3 HIS A 80 -12.161 -6.115 -9.332 1.00 0.88 H new ATOM 0 HD2 HIS A 80 -13.594 -3.540 -6.828 1.00 1.16 H new ATOM 0 HE1 HIS A 80 -15.788 -3.073 -10.428 1.00 1.75 H new ATOM 0 HE2 HIS A 80 -15.637 -2.326 -7.977 1.00 1.38 H new