USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 116:sc= 1.19 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.265 USER MOD Single : A 1 MET CE :methyl -179:sc= 0 (180deg=-0.000404) USER MOD Single : A 1 MET N :NH3+ 178:sc= 1.23 (180deg=1.23) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= 1.19 (180deg=-0.185!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0549 X(o=-0.055,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 1.23 (180deg=1.19) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.043 K(o=-0.043,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0251) USER MOD Single : A 40 GLN : amide:sc= -0.0193 K(o=-0.019,f=-1.2) USER MOD Single : A 41 GLN : amide:sc= 1.15 K(o=1.2,f=-0.74) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.449 K(o=-0.45,f=-2.1) USER MOD Single : A 55 THR OG1 : rot -68:sc= 1.14 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 153:sc= 0.135 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -178:sc= 1.26 (180deg=1.2) USER MOD Single : A 65 SER OG : rot -122:sc= 0.292 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.385 K(o=-0.38,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.565 4.582 -4.781 1.00 9.67 N ATOM 2 CA MET A 1 -12.552 4.972 -3.354 1.00 10.38 C ATOM 3 C MET A 1 -11.301 5.665 -2.936 1.00 9.62 C ATOM 4 O MET A 1 -10.229 5.227 -3.351 1.00 9.62 O ATOM 5 CB MET A 1 -12.790 3.811 -2.374 1.00 13.77 C ATOM 6 CG MET A 1 -11.612 2.850 -2.196 1.00 16.29 C ATOM 7 SD MET A 1 -12.180 1.295 -1.446 1.00 17.17 S ATOM 8 CE MET A 1 -10.603 0.522 -0.982 1.00 16.11 C ATOM 0 H1 MET A 1 -13.448 4.076 -4.995 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.502 5.434 -5.374 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.754 3.962 -4.979 1.00 9.67 H new ATOM 0 HA MET A 1 -13.394 5.661 -3.296 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.048 4.227 -1.400 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.654 3.241 -2.716 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.148 2.649 -3.162 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.850 3.309 -1.566 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.794 -0.449 -0.526 1.00 16.11 H new ATOM 0 HE2 MET A 1 -9.987 0.390 -1.871 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.080 1.161 -0.270 1.00 16.11 H new ATOM 20 N GLN A 2 -11.323 6.701 -2.078 1.00 9.27 N ATOM 21 CA GLN A 2 -10.136 7.289 -1.539 1.00 9.07 C ATOM 22 C GLN A 2 -9.667 6.693 -0.256 1.00 8.72 C ATOM 23 O GLN A 2 -10.456 6.392 0.637 1.00 8.22 O ATOM 24 CB GLN A 2 -10.235 8.822 -1.601 1.00 14.46 C ATOM 25 CG GLN A 2 -11.196 9.500 -0.623 1.00 17.01 C ATOM 26 CD GLN A 2 -11.068 11.007 -0.794 1.00 20.10 C ATOM 27 OE1 GLN A 2 -10.134 11.670 -0.345 1.00 21.89 O ATOM 28 NE2 GLN A 2 -12.091 11.652 -1.414 1.00 19.49 N ATOM 0 H GLN A 2 -12.184 7.139 -1.752 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.297 7.020 -2.181 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.239 9.232 -1.435 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.530 9.101 -2.613 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -12.221 9.182 -0.815 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.960 9.213 0.402 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.874 11.120 -1.793 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -12.075 12.668 -1.500 1.00 19.49 H new ATOM 37 N ILE A 3 -8.355 6.416 -0.151 1.00 5.87 N ATOM 38 CA ILE A 3 -7.821 5.883 1.064 1.00 5.07 C ATOM 39 C ILE A 3 -6.610 6.688 1.388 1.00 4.01 C ATOM 40 O ILE A 3 -6.079 7.408 0.543 1.00 4.61 O ATOM 41 CB ILE A 3 -7.424 4.437 1.029 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.279 4.025 0.087 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.689 3.578 0.868 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.610 2.670 0.314 1.00 10.83 C ATOM 0 H ILE A 3 -7.672 6.558 -0.895 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.618 5.941 1.806 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.948 4.246 1.991 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.665 4.039 -0.932 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.507 4.792 0.146 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.412 2.524 0.841 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -9.359 3.756 1.709 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -9.194 3.844 -0.061 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.824 2.523 -0.427 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.176 2.641 1.313 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.352 1.877 0.218 1.00 10.83 H new ATOM 56 N PHE A 4 -6.011 6.636 2.591 1.00 4.55 N ATOM 57 CA PHE A 4 -4.823 7.298 3.034 1.00 4.68 C ATOM 58 C PHE A 4 -3.670 6.365 3.176 1.00 5.30 C ATOM 59 O PHE A 4 -3.870 5.296 3.749 1.00 5.58 O ATOM 60 CB PHE A 4 -5.075 8.114 4.313 1.00 4.83 C ATOM 61 CG PHE A 4 -6.354 8.879 4.293 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.671 9.750 3.278 1.00 8.34 C ATOM 63 CD2 PHE A 4 -7.224 8.706 5.343 1.00 6.69 C ATOM 64 CE1 PHE A 4 -7.856 10.447 3.270 1.00 10.61 C ATOM 65 CE2 PHE A 4 -8.407 9.407 5.367 1.00 9.10 C ATOM 66 CZ PHE A 4 -8.642 10.350 4.394 1.00 8.90 C ATOM 0 H PHE A 4 -6.408 6.063 3.336 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.544 8.005 2.253 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.079 7.439 5.169 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.248 8.809 4.459 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.972 9.890 2.467 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.980 8.024 6.144 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -8.156 11.043 2.421 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -9.140 9.220 6.138 1.00 9.10 H new ATOM 0 HZ PHE A 4 -9.468 11.035 4.516 1.00 8.90 H new ATOM 76 N VAL A 5 -2.489 6.712 2.632 1.00 4.44 N ATOM 77 CA VAL A 5 -1.339 5.925 2.952 1.00 3.87 C ATOM 78 C VAL A 5 -0.339 6.751 3.685 1.00 4.93 C ATOM 79 O VAL A 5 0.228 7.699 3.143 1.00 6.84 O ATOM 80 CB VAL A 5 -0.625 5.405 1.740 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.583 4.517 2.082 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.603 4.587 0.880 1.00 9.13 C ATOM 0 H VAL A 5 -2.332 7.498 2.001 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.716 5.092 3.545 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.252 6.276 1.202 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.055 4.174 1.161 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.302 5.091 2.666 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.249 3.656 2.661 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.084 4.209 -0.001 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.987 3.749 1.462 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.432 5.222 0.568 1.00 9.13 H new ATOM 92 N LYS A 6 -0.111 6.536 4.993 1.00 6.04 N ATOM 93 CA LYS A 6 0.705 7.342 5.846 1.00 6.12 C ATOM 94 C LYS A 6 2.050 6.721 6.004 1.00 6.57 C ATOM 95 O LYS A 6 2.385 5.696 6.595 1.00 5.76 O ATOM 96 CB LYS A 6 -0.017 7.481 7.197 1.00 7.45 C ATOM 97 CG LYS A 6 0.514 8.661 8.014 1.00 11.12 C ATOM 98 CD LYS A 6 -0.119 8.850 9.395 1.00 14.54 C ATOM 99 CE LYS A 6 0.638 9.766 10.359 1.00 18.84 C ATOM 100 NZ LYS A 6 1.742 9.051 11.037 1.00 20.55 N ATOM 0 H LYS A 6 -0.525 5.745 5.487 1.00 6.04 H new ATOM 0 HA LYS A 6 0.858 8.332 5.415 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.085 7.611 7.025 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.104 6.561 7.769 1.00 7.45 H new ATOM 0 HG2 LYS A 6 1.589 8.536 8.141 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.365 9.574 7.438 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.125 9.248 9.261 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.224 7.871 9.862 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.038 10.619 9.812 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.052 10.161 11.104 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 2.233 9.702 11.682 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.357 8.251 11.579 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 2.414 8.696 10.327 1.00 20.55 H new ATOM 114 N THR A 7 3.130 7.394 5.568 1.00 7.41 N ATOM 115 CA THR A 7 4.464 6.884 5.493 1.00 7.48 C ATOM 116 C THR A 7 5.160 6.781 6.807 1.00 8.75 C ATOM 117 O THR A 7 4.743 7.281 7.850 1.00 8.58 O ATOM 118 CB THR A 7 5.415 7.522 4.524 1.00 9.61 C ATOM 119 OG1 THR A 7 5.820 8.839 4.866 1.00 11.78 O ATOM 120 CG2 THR A 7 4.765 7.582 3.131 1.00 9.17 C ATOM 0 H THR A 7 3.066 8.360 5.246 1.00 7.41 H new ATOM 0 HA THR A 7 4.231 5.897 5.094 1.00 7.48 H new ATOM 0 HB THR A 7 6.307 6.896 4.546 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.784 8.849 5.042 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.456 8.046 2.427 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.529 6.572 2.796 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.849 8.171 3.182 1.00 9.17 H new ATOM 128 N LEU A 8 6.266 6.016 6.794 1.00 9.84 N ATOM 129 CA LEU A 8 7.191 5.817 7.865 1.00 14.15 C ATOM 130 C LEU A 8 7.749 7.058 8.473 1.00 17.37 C ATOM 131 O LEU A 8 7.812 7.084 9.702 1.00 17.01 O ATOM 132 CB LEU A 8 8.330 4.896 7.397 1.00 16.63 C ATOM 133 CG LEU A 8 9.266 4.261 8.439 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.690 2.900 8.864 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.680 4.191 7.839 1.00 19.31 C ATOM 0 H LEU A 8 6.534 5.492 5.961 1.00 9.84 H new ATOM 0 HA LEU A 8 6.612 5.355 8.665 1.00 14.15 H new ATOM 0 HB2 LEU A 8 7.880 4.085 6.825 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.950 5.468 6.706 1.00 16.63 H new ATOM 0 HG LEU A 8 9.339 4.856 9.349 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.347 2.442 9.603 1.00 18.59 H new ATOM 0 HD12 LEU A 8 7.700 3.043 9.298 1.00 18.59 H new ATOM 0 HD13 LEU A 8 8.614 2.249 7.993 1.00 18.59 H new ATOM 0 HD21 LEU A 8 11.361 3.743 8.563 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.662 3.584 6.934 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.021 5.197 7.594 1.00 19.31 H new ATOM 147 N THR A 9 8.280 7.916 7.584 1.00 18.33 N ATOM 148 CA THR A 9 8.698 9.257 7.855 1.00 19.24 C ATOM 149 C THR A 9 7.624 10.148 8.375 1.00 19.48 C ATOM 150 O THR A 9 7.561 10.586 9.523 1.00 23.14 O ATOM 151 CB THR A 9 9.408 9.938 6.722 1.00 18.97 C ATOM 152 OG1 THR A 9 8.713 9.684 5.510 1.00 20.24 O ATOM 153 CG2 THR A 9 10.823 9.342 6.629 1.00 19.70 C ATOM 0 H THR A 9 8.427 7.654 6.609 1.00 18.33 H new ATOM 0 HA THR A 9 9.423 9.103 8.654 1.00 19.24 H new ATOM 0 HB THR A 9 9.453 11.014 6.890 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.174 10.129 4.769 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.365 9.818 5.812 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.353 9.515 7.566 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.755 8.270 6.443 1.00 19.70 H new ATOM 161 N GLY A 10 6.668 10.491 7.493 1.00 19.43 N ATOM 162 CA GLY A 10 5.347 10.905 7.849 1.00 18.74 C ATOM 163 C GLY A 10 4.675 11.734 6.809 1.00 17.62 C ATOM 164 O GLY A 10 4.252 12.861 7.062 1.00 19.74 O ATOM 0 H GLY A 10 6.824 10.479 6.485 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.740 10.021 8.044 1.00 18.74 H new ATOM 0 HA3 GLY A 10 5.392 11.472 8.779 1.00 18.74 H new ATOM 168 N LYS A 11 4.495 11.222 5.578 1.00 13.56 N ATOM 169 CA LYS A 11 3.741 11.900 4.569 1.00 11.91 C ATOM 170 C LYS A 11 2.465 11.148 4.409 1.00 10.18 C ATOM 171 O LYS A 11 2.455 9.931 4.233 1.00 9.10 O ATOM 172 CB LYS A 11 4.696 11.739 3.374 1.00 13.43 C ATOM 173 CG LYS A 11 4.327 12.432 2.061 1.00 16.69 C ATOM 174 CD LYS A 11 5.294 12.143 0.911 1.00 17.92 C ATOM 175 CE LYS A 11 5.020 12.960 -0.354 1.00 20.81 C ATOM 176 NZ LYS A 11 5.964 12.513 -1.403 1.00 21.93 N ATOM 0 H LYS A 11 4.878 10.325 5.279 1.00 13.56 H new ATOM 0 HA LYS A 11 3.461 12.939 4.741 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.677 12.103 3.679 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.800 10.673 3.171 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.325 12.120 1.767 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.289 13.508 2.228 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.312 12.343 1.247 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.242 11.083 0.664 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.990 12.819 -0.683 1.00 20.81 H new ATOM 0 HE3 LYS A 11 5.148 14.024 -0.155 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.513 12.600 -2.336 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.819 13.105 -1.376 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 6.225 11.520 -1.235 1.00 21.93 H new ATOM 190 N THR A 12 1.379 11.940 4.367 1.00 9.63 N ATOM 191 CA THR A 12 0.091 11.389 4.081 1.00 9.85 C ATOM 192 C THR A 12 -0.195 11.592 2.633 1.00 11.66 C ATOM 193 O THR A 12 -0.545 12.695 2.214 1.00 12.33 O ATOM 194 CB THR A 12 -0.957 12.000 4.963 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.629 11.789 6.328 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.275 11.294 4.599 1.00 9.63 C ATOM 0 H THR A 12 1.391 12.947 4.528 1.00 9.63 H new ATOM 0 HA THR A 12 0.079 10.320 4.293 1.00 9.85 H new ATOM 0 HB THR A 12 -1.035 13.077 4.818 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.318 12.193 6.896 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.084 11.696 5.210 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.499 11.461 3.545 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.178 10.224 4.784 1.00 9.63 H new ATOM 204 N ILE A 13 -0.240 10.515 1.829 1.00 10.42 N ATOM 205 CA ILE A 13 -0.652 10.543 0.460 1.00 11.84 C ATOM 206 C ILE A 13 -1.977 9.900 0.233 1.00 10.55 C ATOM 207 O ILE A 13 -2.203 8.760 0.637 1.00 11.92 O ATOM 208 CB ILE A 13 0.381 9.966 -0.463 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.614 8.448 -0.368 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.717 10.714 -0.326 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.560 7.949 -1.458 1.00 16.46 C ATOM 0 H ILE A 13 0.023 9.582 2.148 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.763 11.600 0.220 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.049 10.115 -1.454 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.027 8.204 0.611 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.341 7.928 -0.450 1.00 14.87 H new ATOM 0 HG21 ILE A 13 2.450 10.278 -1.005 1.00 17.08 H new ATOM 0 HG22 ILE A 13 1.573 11.765 -0.575 1.00 17.08 H new ATOM 0 HG23 ILE A 13 2.077 10.630 0.699 1.00 17.08 H new ATOM 0 HD11 ILE A 13 1.698 6.873 -1.355 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.135 8.169 -2.437 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.524 8.449 -1.360 1.00 16.46 H new ATOM 223 N THR A 14 -2.930 10.590 -0.419 1.00 9.39 N ATOM 224 CA THR A 14 -4.256 10.128 -0.685 1.00 9.63 C ATOM 225 C THR A 14 -4.290 9.338 -1.948 1.00 11.20 C ATOM 226 O THR A 14 -3.887 9.796 -3.016 1.00 11.63 O ATOM 227 CB THR A 14 -5.260 11.216 -0.929 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.327 11.981 0.265 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.697 10.713 -1.145 1.00 11.66 C ATOM 0 H THR A 14 -2.763 11.528 -0.782 1.00 9.39 H new ATOM 0 HA THR A 14 -4.513 9.564 0.212 1.00 9.63 H new ATOM 0 HB THR A 14 -4.936 11.748 -1.824 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.973 12.709 0.151 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.358 11.563 -1.314 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.725 10.053 -2.012 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.028 10.166 -0.262 1.00 11.66 H new ATOM 237 N LEU A 15 -4.741 8.072 -1.906 1.00 8.29 N ATOM 238 CA LEU A 15 -4.741 7.077 -2.933 1.00 9.03 C ATOM 239 C LEU A 15 -6.126 6.794 -3.404 1.00 8.59 C ATOM 240 O LEU A 15 -6.985 6.334 -2.653 1.00 7.79 O ATOM 241 CB LEU A 15 -4.225 5.690 -2.514 1.00 11.08 C ATOM 242 CG LEU A 15 -3.471 4.901 -3.598 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.278 5.695 -4.158 1.00 15.27 C ATOM 244 CD2 LEU A 15 -3.055 3.597 -2.897 1.00 15.88 C ATOM 0 H LEU A 15 -5.154 7.706 -1.048 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.082 7.516 -3.682 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.565 5.813 -1.655 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -5.074 5.093 -2.181 1.00 11.08 H new ATOM 0 HG LEU A 15 -4.084 4.701 -4.477 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.772 5.103 -4.921 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.635 6.626 -4.599 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.580 5.920 -3.352 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -2.508 2.966 -3.597 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.418 3.830 -2.044 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -3.944 3.069 -2.552 1.00 15.88 H new ATOM 256 N GLU A 16 -6.405 6.947 -4.711 1.00 11.04 N ATOM 257 CA GLU A 16 -7.683 6.497 -5.169 1.00 11.50 C ATOM 258 C GLU A 16 -7.466 5.198 -5.865 1.00 10.13 C ATOM 259 O GLU A 16 -6.797 5.012 -6.881 1.00 9.83 O ATOM 260 CB GLU A 16 -8.323 7.501 -6.142 1.00 17.22 C ATOM 261 CG GLU A 16 -9.288 8.516 -5.526 1.00 23.33 C ATOM 262 CD GLU A 16 -10.055 9.239 -6.624 1.00 26.99 C ATOM 263 OE1 GLU A 16 -11.005 8.644 -7.200 1.00 28.86 O ATOM 264 OE2 GLU A 16 -9.723 10.404 -6.971 1.00 28.90 O ATOM 0 H GLU A 16 -5.789 7.356 -5.414 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.360 6.393 -4.321 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.525 8.048 -6.644 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.858 6.941 -6.909 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.984 8.009 -4.858 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.735 9.236 -4.923 1.00 23.33 H new ATOM 271 N VAL A 17 -8.121 4.210 -5.229 1.00 8.99 N ATOM 272 CA VAL A 17 -8.046 2.822 -5.563 1.00 8.85 C ATOM 273 C VAL A 17 -9.414 2.257 -5.740 1.00 8.04 C ATOM 274 O VAL A 17 -10.380 2.861 -5.276 1.00 8.99 O ATOM 275 CB VAL A 17 -7.443 1.981 -4.476 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.907 1.975 -4.560 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.878 2.369 -3.053 1.00 10.54 C ATOM 0 H VAL A 17 -8.738 4.391 -4.437 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.435 2.788 -6.465 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.832 0.979 -4.657 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.501 1.357 -3.759 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.597 1.570 -5.523 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.533 2.994 -4.457 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.395 1.710 -2.332 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.588 3.400 -2.852 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.960 2.272 -2.964 1.00 10.54 H new ATOM 287 N GLU A 18 -9.581 1.046 -6.300 1.00 7.29 N ATOM 288 CA GLU A 18 -10.829 0.354 -6.205 1.00 7.08 C ATOM 289 C GLU A 18 -10.830 -0.866 -5.350 1.00 6.45 C ATOM 290 O GLU A 18 -9.705 -1.275 -5.064 1.00 5.28 O ATOM 291 CB GLU A 18 -11.216 -0.180 -7.595 1.00 10.28 C ATOM 292 CG GLU A 18 -11.667 0.894 -8.588 1.00 12.65 C ATOM 293 CD GLU A 18 -11.382 0.413 -10.003 1.00 14.15 C ATOM 294 OE1 GLU A 18 -11.616 -0.761 -10.399 1.00 18.17 O ATOM 295 OE2 GLU A 18 -10.879 1.295 -10.748 1.00 14.33 O ATOM 0 H GLU A 18 -8.856 0.548 -6.816 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.503 1.095 -5.775 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.362 -0.710 -8.017 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.018 -0.909 -7.479 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -12.731 1.096 -8.466 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.141 1.829 -8.395 1.00 12.65 H new ATOM 302 N PRO A 19 -11.857 -1.510 -4.882 1.00 7.24 N ATOM 303 CA PRO A 19 -11.715 -2.566 -3.922 1.00 7.07 C ATOM 304 C PRO A 19 -11.088 -3.794 -4.486 1.00 6.65 C ATOM 305 O PRO A 19 -10.568 -4.560 -3.676 1.00 6.37 O ATOM 306 CB PRO A 19 -13.067 -2.726 -3.229 1.00 7.61 C ATOM 307 CG PRO A 19 -14.031 -2.230 -4.318 1.00 8.16 C ATOM 308 CD PRO A 19 -13.246 -1.090 -4.986 1.00 7.49 C ATOM 0 HA PRO A 19 -10.985 -2.316 -3.152 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.264 -3.761 -2.948 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.134 -2.130 -2.319 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.278 -3.019 -5.028 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.971 -1.877 -3.894 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.545 -0.955 -6.025 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.414 -0.139 -4.480 1.00 7.49 H new ATOM 316 N SER A 20 -11.174 -4.042 -5.805 1.00 6.80 N ATOM 317 CA SER A 20 -10.756 -5.127 -6.638 1.00 6.28 C ATOM 318 C SER A 20 -9.327 -5.069 -7.056 1.00 8.45 C ATOM 319 O SER A 20 -8.768 -6.011 -7.616 1.00 7.26 O ATOM 320 CB SER A 20 -11.805 -5.330 -7.744 1.00 8.57 C ATOM 321 OG SER A 20 -13.093 -5.245 -7.152 1.00 11.13 O ATOM 0 H SER A 20 -11.626 -3.339 -6.390 1.00 6.80 H new ATOM 0 HA SER A 20 -10.735 -6.050 -6.059 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.692 -4.572 -8.519 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.670 -6.300 -8.223 1.00 8.57 H new ATOM 0 HG SER A 20 -13.779 -5.370 -7.841 1.00 11.13 H new ATOM 327 N ASP A 21 -8.641 -3.966 -6.707 1.00 7.50 N ATOM 328 CA ASP A 21 -7.225 -3.773 -6.755 1.00 7.70 C ATOM 329 C ASP A 21 -6.451 -4.734 -5.919 1.00 7.08 C ATOM 330 O ASP A 21 -6.642 -4.868 -4.711 1.00 8.11 O ATOM 331 CB ASP A 21 -6.778 -2.322 -6.507 1.00 11.00 C ATOM 332 CG ASP A 21 -7.121 -1.466 -7.718 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.011 -1.897 -8.897 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.656 -0.344 -7.512 1.00 14.36 O ATOM 0 H ASP A 21 -9.122 -3.136 -6.361 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.977 -3.997 -7.792 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.270 -1.926 -5.619 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.705 -2.289 -6.318 1.00 11.00 H new ATOM 339 N THR A 22 -5.465 -5.435 -6.506 1.00 5.37 N ATOM 340 CA THR A 22 -4.554 -6.223 -5.735 1.00 6.01 C ATOM 341 C THR A 22 -3.523 -5.376 -5.070 1.00 8.01 C ATOM 342 O THR A 22 -3.314 -4.233 -5.474 1.00 8.11 O ATOM 343 CB THR A 22 -3.927 -7.359 -6.486 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.207 -6.890 -7.617 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.948 -8.448 -6.856 1.00 9.65 C ATOM 0 H THR A 22 -5.298 -5.456 -7.512 1.00 5.37 H new ATOM 0 HA THR A 22 -5.167 -6.692 -4.965 1.00 6.01 H new ATOM 0 HB THR A 22 -3.209 -7.833 -5.817 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.807 -7.650 -8.088 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.445 -9.249 -7.398 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.396 -8.851 -5.947 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.727 -8.017 -7.485 1.00 9.65 H new ATOM 353 N ILE A 23 -2.881 -5.853 -3.989 1.00 8.32 N ATOM 354 CA ILE A 23 -1.834 -5.117 -3.351 1.00 9.92 C ATOM 355 C ILE A 23 -0.665 -4.847 -4.236 1.00 10.01 C ATOM 356 O ILE A 23 -0.065 -3.775 -4.173 1.00 8.71 O ATOM 357 CB ILE A 23 -1.548 -5.682 -1.991 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.750 -5.762 -1.035 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.341 -5.021 -1.304 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.258 -4.369 -0.665 1.00 12.30 C ATOM 0 H ILE A 23 -3.088 -6.753 -3.555 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.181 -4.101 -3.160 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.291 -6.718 -2.213 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.553 -6.332 -1.503 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.463 -6.299 -0.131 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.187 -5.474 -0.325 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.550 -5.166 -1.915 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.530 -3.954 -1.185 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.108 -4.459 0.012 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.461 -3.810 -0.174 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.568 -3.843 -1.568 1.00 12.30 H new ATOM 372 N GLU A 24 -0.256 -5.721 -5.172 1.00 9.54 N ATOM 373 CA GLU A 24 0.519 -5.464 -6.346 1.00 11.81 C ATOM 374 C GLU A 24 0.321 -4.158 -7.037 1.00 11.14 C ATOM 375 O GLU A 24 1.200 -3.301 -7.105 1.00 10.62 O ATOM 376 CB GLU A 24 0.353 -6.693 -7.256 1.00 19.24 C ATOM 377 CG GLU A 24 1.599 -7.031 -8.076 1.00 27.76 C ATOM 378 CD GLU A 24 1.507 -8.356 -8.819 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.540 -8.547 -9.603 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.394 -9.232 -8.635 1.00 36.51 O ATOM 0 H GLU A 24 -0.494 -6.710 -5.096 1.00 9.54 H new ATOM 0 HA GLU A 24 1.555 -5.328 -6.036 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.090 -7.554 -6.642 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.481 -6.519 -7.936 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.775 -6.233 -8.797 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.463 -7.057 -7.412 1.00 27.76 H new ATOM 387 N ASN A 25 -0.951 -4.028 -7.455 1.00 9.43 N ATOM 388 CA ASN A 25 -1.385 -2.882 -8.192 1.00 10.96 C ATOM 389 C ASN A 25 -1.429 -1.673 -7.323 1.00 9.68 C ATOM 390 O ASN A 25 -1.156 -0.566 -7.785 1.00 9.33 O ATOM 391 CB ASN A 25 -2.730 -3.215 -8.860 1.00 16.78 C ATOM 392 CG ASN A 25 -2.698 -3.982 -10.174 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.389 -5.160 -10.347 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.129 -3.213 -11.210 1.00 24.70 N ATOM 0 H ASN A 25 -1.681 -4.719 -7.282 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.673 -2.637 -8.980 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.323 -3.791 -8.150 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.260 -2.278 -9.032 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.200 -3.612 -12.146 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.382 -2.238 -11.051 1.00 24.70 H new ATOM 401 N VAL A 26 -1.723 -1.805 -6.017 1.00 6.52 N ATOM 402 CA VAL A 26 -1.823 -0.690 -5.127 1.00 5.53 C ATOM 403 C VAL A 26 -0.516 -0.004 -4.926 1.00 4.42 C ATOM 404 O VAL A 26 -0.427 1.223 -4.931 1.00 3.40 O ATOM 405 CB VAL A 26 -2.453 -1.103 -3.829 1.00 3.86 C ATOM 406 CG1 VAL A 26 -2.501 0.007 -2.765 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.853 -1.680 -4.094 1.00 8.12 C ATOM 0 H VAL A 26 -1.895 -2.706 -5.570 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.477 0.046 -5.595 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.808 -1.871 -3.402 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.971 -0.377 -1.860 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -1.487 0.335 -2.536 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -3.078 0.850 -3.144 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.308 -1.979 -3.150 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.474 -0.923 -4.572 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.771 -2.548 -4.748 1.00 8.12 H new ATOM 417 N LYS A 27 0.561 -0.785 -4.734 1.00 2.64 N ATOM 418 CA LYS A 27 1.921 -0.363 -4.599 1.00 4.14 C ATOM 419 C LYS A 27 2.423 0.426 -5.759 1.00 5.58 C ATOM 420 O LYS A 27 3.089 1.453 -5.636 1.00 4.11 O ATOM 421 CB LYS A 27 2.819 -1.585 -4.344 1.00 3.97 C ATOM 422 CG LYS A 27 2.596 -2.091 -2.918 1.00 7.45 C ATOM 423 CD LYS A 27 3.563 -3.261 -2.728 1.00 9.02 C ATOM 424 CE LYS A 27 3.254 -3.971 -1.409 1.00 12.90 C ATOM 425 NZ LYS A 27 4.073 -5.196 -1.546 1.00 15.47 N ATOM 0 H LYS A 27 0.471 -1.799 -4.668 1.00 2.64 H new ATOM 0 HA LYS A 27 1.957 0.313 -3.745 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.591 -2.374 -5.061 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.866 -1.317 -4.487 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.789 -1.303 -2.190 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.564 -2.411 -2.775 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.472 -3.960 -3.559 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.591 -2.900 -2.726 1.00 9.02 H new ATOM 0 HE2 LYS A 27 3.544 -3.376 -0.543 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.193 -4.195 -1.300 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 3.997 -5.763 -0.678 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.731 -5.753 -2.355 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.067 -4.933 -1.702 1.00 15.47 H new ATOM 439 N ALA A 28 2.106 0.002 -6.996 1.00 6.61 N ATOM 440 CA ALA A 28 2.401 0.655 -8.233 1.00 7.74 C ATOM 441 C ALA A 28 1.729 1.973 -8.408 1.00 9.17 C ATOM 442 O ALA A 28 2.237 2.914 -9.016 1.00 11.45 O ATOM 443 CB ALA A 28 2.215 -0.483 -9.251 1.00 7.68 C ATOM 0 H ALA A 28 1.600 -0.872 -7.140 1.00 6.61 H new ATOM 0 HA ALA A 28 3.408 1.058 -8.344 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.414 -0.109 -10.255 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.907 -1.293 -9.021 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.191 -0.854 -9.199 1.00 7.68 H new ATOM 449 N LYS A 29 0.489 2.118 -7.907 1.00 8.96 N ATOM 450 CA LYS A 29 -0.210 3.362 -7.818 1.00 7.90 C ATOM 451 C LYS A 29 0.446 4.422 -7.002 1.00 6.92 C ATOM 452 O LYS A 29 0.499 5.621 -7.273 1.00 6.87 O ATOM 453 CB LYS A 29 -1.653 3.265 -7.295 1.00 10.28 C ATOM 454 CG LYS A 29 -2.638 2.580 -8.245 1.00 14.94 C ATOM 455 CD LYS A 29 -4.014 2.500 -7.581 1.00 19.69 C ATOM 456 CE LYS A 29 -5.036 1.548 -8.206 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.339 1.878 -9.617 1.00 24.98 N ATOM 0 H LYS A 29 -0.051 1.331 -7.547 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.198 3.645 -8.871 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.646 2.723 -6.350 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.015 4.271 -7.083 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.705 3.137 -9.180 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.284 1.580 -8.494 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.871 2.207 -6.541 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.445 3.501 -7.574 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.657 0.528 -8.150 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.957 1.579 -7.624 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -6.036 1.202 -9.990 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.727 2.841 -9.673 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.467 1.823 -10.181 1.00 24.98 H new ATOM 471 N ILE A 30 1.116 3.975 -5.926 1.00 4.57 N ATOM 472 CA ILE A 30 1.945 4.800 -5.103 1.00 5.58 C ATOM 473 C ILE A 30 3.230 5.066 -5.809 1.00 7.26 C ATOM 474 O ILE A 30 3.777 6.161 -5.688 1.00 9.46 O ATOM 475 CB ILE A 30 2.227 4.028 -3.848 1.00 5.36 C ATOM 476 CG1 ILE A 30 0.966 3.856 -2.985 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.272 4.714 -2.952 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.163 2.793 -1.906 1.00 2.00 C ATOM 0 H ILE A 30 1.080 3.004 -5.617 1.00 4.57 H new ATOM 0 HA ILE A 30 1.456 5.749 -4.882 1.00 5.58 H new ATOM 0 HB ILE A 30 2.600 3.065 -4.197 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.712 4.807 -2.517 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.125 3.579 -3.620 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.437 4.112 -2.059 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.209 4.816 -3.499 1.00 2.78 H new ATOM 0 HG23 ILE A 30 2.911 5.701 -2.663 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.251 2.700 -1.316 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.391 1.836 -2.375 1.00 2.00 H new ATOM 0 HD13 ILE A 30 1.988 3.084 -1.255 1.00 2.00 H new ATOM 490 N GLN A 31 3.806 4.111 -6.560 1.00 7.06 N ATOM 491 CA GLN A 31 4.978 4.271 -7.364 1.00 8.67 C ATOM 492 C GLN A 31 4.861 5.368 -8.366 1.00 10.90 C ATOM 493 O GLN A 31 5.775 6.132 -8.670 1.00 9.63 O ATOM 494 CB GLN A 31 5.413 2.931 -7.981 1.00 9.12 C ATOM 495 CG GLN A 31 6.860 2.973 -8.475 1.00 10.76 C ATOM 496 CD GLN A 31 7.263 1.687 -9.183 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.409 0.854 -9.483 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.567 1.394 -9.432 1.00 14.76 N ATOM 0 H GLN A 31 3.428 3.165 -6.608 1.00 7.06 H new ATOM 0 HA GLN A 31 5.779 4.593 -6.698 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.305 2.138 -7.240 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.753 2.683 -8.812 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.986 3.815 -9.155 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.526 3.144 -7.629 1.00 10.76 H new ATOM 0 HE21 GLN A 31 9.295 2.067 -9.193 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.817 0.501 -9.858 1.00 14.76 H new ATOM 507 N ASP A 32 3.636 5.589 -8.876 1.00 10.93 N ATOM 508 CA ASP A 32 3.414 6.583 -9.880 1.00 14.01 C ATOM 509 C ASP A 32 3.502 7.959 -9.314 1.00 14.04 C ATOM 510 O ASP A 32 3.930 8.978 -9.854 1.00 13.39 O ATOM 511 CB ASP A 32 2.091 6.257 -10.593 1.00 18.01 C ATOM 512 CG ASP A 32 2.126 6.840 -11.999 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.037 6.512 -12.805 1.00 26.29 O ATOM 514 OD2 ASP A 32 1.263 7.702 -12.314 1.00 25.17 O ATOM 0 H ASP A 32 2.799 5.079 -8.593 1.00 10.93 H new ATOM 0 HA ASP A 32 4.201 6.563 -10.633 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.944 5.178 -10.637 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.251 6.671 -10.035 1.00 18.01 H new ATOM 519 N LYS A 33 2.999 8.002 -8.068 1.00 14.22 N ATOM 520 CA LYS A 33 3.108 9.150 -7.223 1.00 14.00 C ATOM 521 C LYS A 33 4.496 9.508 -6.815 1.00 12.37 C ATOM 522 O LYS A 33 4.828 10.692 -6.800 1.00 12.17 O ATOM 523 CB LYS A 33 2.236 8.908 -5.979 1.00 18.62 C ATOM 524 CG LYS A 33 0.779 9.244 -6.305 1.00 24.00 C ATOM 525 CD LYS A 33 -0.240 8.765 -5.269 1.00 27.61 C ATOM 526 CE LYS A 33 -1.730 8.828 -5.609 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.077 10.095 -6.292 1.00 30.06 N ATOM 0 H LYS A 33 2.505 7.220 -7.637 1.00 14.22 H new ATOM 0 HA LYS A 33 2.766 10.005 -7.806 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.318 7.869 -5.660 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.586 9.524 -5.151 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.686 10.325 -6.412 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.527 8.805 -7.271 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.001 7.729 -5.027 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -0.085 9.348 -4.361 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.995 7.985 -6.247 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.317 8.733 -4.696 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -3.106 10.143 -6.432 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.769 10.899 -5.709 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.600 10.134 -7.215 1.00 30.06 H new ATOM 541 N GLU A 34 5.254 8.532 -6.284 1.00 10.11 N ATOM 542 CA GLU A 34 6.499 8.795 -5.631 1.00 10.07 C ATOM 543 C GLU A 34 7.659 8.289 -6.416 1.00 9.32 C ATOM 544 O GLU A 34 8.631 8.969 -6.740 1.00 11.61 O ATOM 545 CB GLU A 34 6.556 8.056 -4.283 1.00 14.77 C ATOM 546 CG GLU A 34 5.355 8.322 -3.373 1.00 18.75 C ATOM 547 CD GLU A 34 5.382 9.737 -2.815 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.213 9.891 -1.880 1.00 25.19 O ATOM 549 OE2 GLU A 34 4.627 10.685 -3.160 1.00 21.95 O ATOM 0 H GLU A 34 4.999 7.545 -6.308 1.00 10.11 H new ATOM 0 HA GLU A 34 6.558 9.877 -5.515 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.625 6.985 -4.471 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.466 8.347 -3.759 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.432 8.168 -3.932 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.354 7.606 -2.552 1.00 18.75 H new ATOM 556 N GLY A 35 7.640 6.966 -6.661 1.00 7.22 N ATOM 557 CA GLY A 35 8.650 6.200 -7.322 1.00 6.29 C ATOM 558 C GLY A 35 9.389 5.354 -6.342 1.00 6.93 C ATOM 559 O GLY A 35 10.612 5.430 -6.232 1.00 7.41 O ATOM 0 H GLY A 35 6.852 6.386 -6.372 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.195 5.569 -8.085 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.345 6.867 -7.832 1.00 6.29 H new ATOM 563 N ILE A 36 8.649 4.617 -5.495 1.00 5.86 N ATOM 564 CA ILE A 36 9.207 3.601 -4.658 1.00 6.07 C ATOM 565 C ILE A 36 8.944 2.285 -5.305 1.00 6.36 C ATOM 566 O ILE A 36 7.765 2.092 -5.599 1.00 6.18 O ATOM 567 CB ILE A 36 8.548 3.645 -3.311 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.315 5.043 -2.713 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.284 2.727 -2.321 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.772 5.097 -1.285 1.00 9.49 C ATOM 0 H ILE A 36 7.641 4.729 -5.389 1.00 5.86 H new ATOM 0 HA ILE A 36 10.278 3.754 -4.528 1.00 6.07 H new ATOM 0 HB ILE A 36 7.539 3.273 -3.488 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.260 5.586 -2.738 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.622 5.579 -3.361 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.792 2.771 -1.349 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.264 1.702 -2.691 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.318 3.056 -2.220 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.652 6.137 -0.980 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.806 4.593 -1.244 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.470 4.600 -0.611 1.00 9.49 H new ATOM 582 N PRO A 37 9.846 1.369 -5.501 1.00 8.65 N ATOM 583 CA PRO A 37 9.504 0.123 -6.122 1.00 9.18 C ATOM 584 C PRO A 37 8.683 -0.765 -5.252 1.00 9.85 C ATOM 585 O PRO A 37 8.870 -0.635 -4.043 1.00 8.51 O ATOM 586 CB PRO A 37 10.842 -0.586 -6.317 1.00 11.42 C ATOM 587 CG PRO A 37 11.781 0.587 -6.642 1.00 9.27 C ATOM 588 CD PRO A 37 11.217 1.747 -5.806 1.00 8.33 C ATOM 0 HA PRO A 37 8.930 0.318 -7.028 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.154 -1.122 -5.421 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.804 -1.314 -7.127 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.812 0.362 -6.370 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.776 0.821 -7.707 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.797 1.893 -4.895 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.252 2.685 -6.360 1.00 8.33 H new ATOM 596 N PRO A 38 7.792 -1.616 -5.667 1.00 8.71 N ATOM 597 CA PRO A 38 6.922 -2.343 -4.789 1.00 9.08 C ATOM 598 C PRO A 38 7.530 -3.388 -3.918 1.00 9.28 C ATOM 599 O PRO A 38 6.981 -3.733 -2.873 1.00 6.50 O ATOM 600 CB PRO A 38 5.935 -3.082 -5.691 1.00 10.31 C ATOM 601 CG PRO A 38 5.790 -2.083 -6.850 1.00 10.81 C ATOM 602 CD PRO A 38 7.242 -1.609 -7.014 1.00 12.00 C ATOM 0 HA PRO A 38 6.516 -1.596 -4.108 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.322 -4.045 -6.023 1.00 10.31 H new ATOM 0 HB3 PRO A 38 4.985 -3.275 -5.192 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.406 -2.554 -7.755 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.114 -1.264 -6.606 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.802 -2.272 -7.673 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.285 -0.612 -7.453 1.00 12.00 H new ATOM 610 N ASP A 39 8.749 -3.862 -4.230 1.00 11.20 N ATOM 611 CA ASP A 39 9.490 -4.753 -3.392 1.00 14.96 C ATOM 612 C ASP A 39 10.017 -4.199 -2.114 1.00 13.99 C ATOM 613 O ASP A 39 10.433 -4.855 -1.160 1.00 13.75 O ATOM 614 CB ASP A 39 10.618 -5.552 -4.067 1.00 24.16 C ATOM 615 CG ASP A 39 10.242 -6.631 -5.072 1.00 31.06 C ATOM 616 OD1 ASP A 39 9.520 -6.257 -6.035 1.00 34.22 O ATOM 617 OD2 ASP A 39 10.802 -7.759 -5.028 1.00 35.55 O ATOM 0 H ASP A 39 9.235 -3.618 -5.093 1.00 11.20 H new ATOM 0 HA ASP A 39 8.674 -5.435 -3.153 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.271 -4.841 -4.573 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.208 -6.023 -3.280 1.00 24.16 H new ATOM 622 N GLN A 40 10.095 -2.856 -2.152 1.00 11.60 N ATOM 623 CA GLN A 40 10.613 -2.066 -1.078 1.00 10.76 C ATOM 624 C GLN A 40 9.474 -1.620 -0.227 1.00 8.01 C ATOM 625 O GLN A 40 9.501 -1.445 0.990 1.00 8.96 O ATOM 626 CB GLN A 40 11.476 -0.906 -1.601 1.00 11.14 C ATOM 627 CG GLN A 40 12.122 -0.098 -0.474 1.00 14.85 C ATOM 628 CD GLN A 40 12.854 1.064 -1.129 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.518 1.588 -2.190 1.00 20.52 O ATOM 630 NE2 GLN A 40 13.931 1.606 -0.501 1.00 18.16 N ATOM 0 H GLN A 40 9.789 -2.304 -2.953 1.00 11.60 H new ATOM 0 HA GLN A 40 11.285 -2.662 -0.460 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.256 -1.303 -2.251 1.00 11.14 H new ATOM 0 HB3 GLN A 40 10.859 -0.245 -2.209 1.00 11.14 H new ATOM 0 HG2 GLN A 40 11.367 0.265 0.223 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.813 -0.717 0.098 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.257 1.214 0.383 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.413 2.405 -0.913 1.00 18.16 H new ATOM 639 N GLN A 41 8.257 -1.576 -0.797 1.00 6.52 N ATOM 640 CA GLN A 41 7.059 -1.208 -0.107 1.00 3.87 C ATOM 641 C GLN A 41 6.368 -2.283 0.659 1.00 4.79 C ATOM 642 O GLN A 41 5.964 -3.295 0.088 1.00 6.34 O ATOM 643 CB GLN A 41 5.968 -0.663 -1.044 1.00 4.20 C ATOM 644 CG GLN A 41 6.446 0.511 -1.902 1.00 3.20 C ATOM 645 CD GLN A 41 5.263 1.017 -2.715 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.134 1.148 -2.246 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.513 1.174 -4.043 1.00 7.13 N ATOM 0 H GLN A 41 8.101 -1.806 -1.778 1.00 6.52 H new ATOM 0 HA GLN A 41 7.459 -0.464 0.581 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.623 -1.465 -1.696 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.112 -0.346 -0.449 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.842 1.307 -1.271 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.254 0.196 -2.562 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.461 1.058 -4.401 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.752 1.407 -4.681 1.00 7.13 H new ATOM 656 N ARG A 42 6.250 -2.053 1.979 1.00 5.73 N ATOM 657 CA ARG A 42 5.610 -2.850 2.979 1.00 6.97 C ATOM 658 C ARG A 42 4.415 -2.154 3.535 1.00 7.15 C ATOM 659 O ARG A 42 4.573 -1.132 4.200 1.00 7.33 O ATOM 660 CB ARG A 42 6.612 -3.135 4.110 1.00 13.23 C ATOM 661 CG ARG A 42 6.094 -3.951 5.296 1.00 21.27 C ATOM 662 CD ARG A 42 7.222 -4.407 6.224 1.00 26.14 C ATOM 663 NE ARG A 42 7.977 -5.386 5.391 1.00 32.26 N ATOM 664 CZ ARG A 42 8.618 -6.467 5.925 1.00 34.32 C ATOM 665 NH1 ARG A 42 8.784 -6.607 7.272 1.00 35.30 N ATOM 666 NH2 ARG A 42 9.085 -7.431 5.079 1.00 36.39 N ATOM 0 H ARG A 42 6.651 -1.209 2.389 1.00 5.73 H new ATOM 0 HA ARG A 42 5.279 -3.783 2.524 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.467 -3.660 3.683 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.980 -2.181 4.488 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.380 -3.352 5.862 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.555 -4.824 4.926 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.851 -3.572 6.533 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.834 -4.867 7.133 1.00 26.14 H new ATOM 0 HE ARG A 42 8.016 -5.243 4.382 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.425 -5.894 7.907 1.00 35.30 H new ATOM 0 HH12 ARG A 42 9.267 -7.425 7.644 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.952 -7.334 4.072 1.00 36.39 H new ATOM 0 HH22 ARG A 42 9.567 -8.248 5.453 1.00 36.39 H new ATOM 680 N LEU A 43 3.199 -2.603 3.176 1.00 4.65 N ATOM 681 CA LEU A 43 1.975 -1.976 3.569 1.00 3.51 C ATOM 682 C LEU A 43 1.600 -2.585 4.876 1.00 5.56 C ATOM 683 O LEU A 43 1.612 -3.813 4.938 1.00 4.19 O ATOM 684 CB LEU A 43 0.835 -2.123 2.546 1.00 3.74 C ATOM 685 CG LEU A 43 1.094 -1.372 1.229 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.023 -1.849 0.285 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.103 0.166 1.216 1.00 9.55 C ATOM 0 H LEU A 43 3.063 -3.429 2.593 1.00 4.65 H new ATOM 0 HA LEU A 43 2.131 -0.900 3.640 1.00 3.51 H new ATOM 0 HB2 LEU A 43 0.686 -3.181 2.329 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.090 -1.755 2.989 1.00 3.74 H new ATOM 0 HG LEU A 43 2.124 -1.606 0.958 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.086 -1.361 -0.683 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.046 -2.929 0.156 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.993 -1.596 0.712 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.301 0.520 0.204 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.134 0.538 1.548 1.00 9.55 H new ATOM 0 HD23 LEU A 43 1.881 0.531 1.887 1.00 9.55 H new ATOM 699 N ILE A 44 1.380 -1.850 5.981 1.00 4.58 N ATOM 700 CA ILE A 44 0.956 -2.363 7.247 1.00 5.55 C ATOM 701 C ILE A 44 -0.380 -1.787 7.568 1.00 5.46 C ATOM 702 O ILE A 44 -0.478 -0.576 7.757 1.00 6.04 O ATOM 703 CB ILE A 44 1.970 -2.137 8.330 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.366 -2.664 7.956 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.489 -2.682 9.685 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.434 -2.746 9.045 1.00 13.90 C ATOM 0 H ILE A 44 1.506 -0.838 5.990 1.00 4.58 H new ATOM 0 HA ILE A 44 0.865 -3.447 7.184 1.00 5.55 H new ATOM 0 HB ILE A 44 2.073 -1.057 8.436 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.241 -3.663 7.539 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.755 -2.032 7.158 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.251 -2.499 10.442 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.565 -2.180 9.972 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.309 -3.754 9.603 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.358 -3.137 8.619 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.614 -1.752 9.453 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.093 -3.408 9.840 1.00 13.90 H new ATOM 718 N PHE A 45 -1.430 -2.621 7.464 1.00 6.75 N ATOM 719 CA PHE A 45 -2.726 -2.240 7.936 1.00 4.70 C ATOM 720 C PHE A 45 -2.983 -2.739 9.316 1.00 6.34 C ATOM 721 O PHE A 45 -3.150 -3.916 9.633 1.00 5.45 O ATOM 722 CB PHE A 45 -3.793 -2.726 6.940 1.00 5.51 C ATOM 723 CG PHE A 45 -5.197 -2.231 7.008 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.403 -0.900 7.281 1.00 6.86 C ATOM 725 CD2 PHE A 45 -6.265 -2.997 6.605 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.671 -0.368 7.261 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.545 -2.503 6.685 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.749 -1.178 6.993 1.00 6.84 C ATOM 0 H PHE A 45 -1.383 -3.554 7.055 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.773 -1.153 7.996 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.423 -2.497 5.941 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.834 -3.812 7.023 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.561 -0.265 7.514 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -6.097 -3.993 6.223 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.820 0.684 7.455 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -8.388 -3.153 6.507 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.751 -0.776 7.024 1.00 6.84 H new ATOM 738 N ALA A 46 -3.000 -1.806 10.284 1.00 6.53 N ATOM 739 CA ALA A 46 -3.212 -2.185 11.647 1.00 7.15 C ATOM 740 C ALA A 46 -2.105 -2.924 12.316 1.00 9.00 C ATOM 741 O ALA A 46 -1.106 -2.334 12.725 1.00 11.15 O ATOM 742 CB ALA A 46 -4.630 -2.692 11.956 1.00 8.99 C ATOM 0 H ALA A 46 -2.870 -0.806 10.129 1.00 6.53 H new ATOM 0 HA ALA A 46 -3.159 -1.227 12.164 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -4.700 -2.956 13.011 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -5.354 -1.909 11.729 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -4.843 -3.570 11.347 1.00 8.99 H new ATOM 748 N GLY A 47 -2.174 -4.267 12.367 1.00 9.35 N ATOM 749 CA GLY A 47 -1.114 -5.129 12.789 1.00 11.68 C ATOM 750 C GLY A 47 -0.644 -6.031 11.702 1.00 11.14 C ATOM 751 O GLY A 47 0.242 -6.858 11.913 1.00 13.93 O ATOM 0 H GLY A 47 -3.015 -4.778 12.099 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.278 -4.525 13.142 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -1.453 -5.729 13.633 1.00 11.68 H new ATOM 755 N LYS A 48 -1.310 -5.929 10.538 1.00 10.47 N ATOM 756 CA LYS A 48 -1.165 -6.902 9.500 1.00 8.82 C ATOM 757 C LYS A 48 -0.409 -6.348 8.342 1.00 7.68 C ATOM 758 O LYS A 48 -0.693 -5.270 7.822 1.00 6.47 O ATOM 759 CB LYS A 48 -2.580 -7.376 9.124 1.00 9.74 C ATOM 760 CG LYS A 48 -2.523 -8.759 8.472 1.00 14.14 C ATOM 761 CD LYS A 48 -3.942 -9.321 8.362 1.00 16.32 C ATOM 762 CE LYS A 48 -4.434 -9.974 9.656 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.813 -10.413 9.348 1.00 23.92 N ATOM 0 H LYS A 48 -1.952 -5.169 10.315 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.577 -7.755 9.839 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -3.207 -7.412 10.015 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -3.040 -6.663 8.440 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -2.068 -8.690 7.484 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.899 -9.428 9.064 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -4.624 -8.517 8.086 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.974 -10.055 7.557 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.803 -10.816 9.940 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.418 -9.269 10.487 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -6.226 -10.873 10.184 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -6.390 -9.588 9.086 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.794 -11.087 8.556 1.00 23.92 H new ATOM 777 N GLN A 49 0.642 -7.114 8.000 1.00 8.89 N ATOM 778 CA GLN A 49 1.500 -6.753 6.914 1.00 7.18 C ATOM 779 C GLN A 49 1.021 -7.421 5.671 1.00 8.23 C ATOM 780 O GLN A 49 0.689 -8.603 5.745 1.00 9.70 O ATOM 781 CB GLN A 49 2.960 -7.158 7.178 1.00 11.67 C ATOM 782 CG GLN A 49 3.429 -6.637 8.537 1.00 15.82 C ATOM 783 CD GLN A 49 4.894 -6.875 8.875 1.00 20.21 C ATOM 784 OE1 GLN A 49 5.718 -5.962 8.882 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.365 -8.108 9.201 1.00 20.67 N ATOM 0 H GLN A 49 0.897 -7.981 8.473 1.00 8.89 H new ATOM 0 HA GLN A 49 1.468 -5.669 6.805 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.052 -8.244 7.148 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.601 -6.761 6.390 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.237 -5.565 8.579 1.00 15.82 H new ATOM 0 HG3 GLN A 49 2.818 -7.101 9.312 1.00 15.82 H new ATOM 0 HE21 GLN A 49 4.733 -8.908 9.214 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.351 -8.233 9.433 1.00 20.67 H new ATOM 794 N LEU A 50 0.860 -6.699 4.548 1.00 6.51 N ATOM 795 CA LEU A 50 0.112 -7.174 3.426 1.00 7.41 C ATOM 796 C LEU A 50 0.887 -7.808 2.323 1.00 8.27 C ATOM 797 O LEU A 50 2.055 -7.508 2.085 1.00 8.34 O ATOM 798 CB LEU A 50 -0.722 -5.974 2.947 1.00 7.13 C ATOM 799 CG LEU A 50 -1.474 -5.246 4.075 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.328 -4.140 3.433 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.352 -6.227 4.871 1.00 8.14 C ATOM 0 H LEU A 50 1.256 -5.768 4.417 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.501 -8.014 3.753 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.064 -5.264 2.445 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.444 -6.318 2.206 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.765 -4.811 4.779 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.874 -3.605 4.210 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.681 -3.444 2.900 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -3.035 -4.586 2.734 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.873 -5.689 5.663 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.081 -6.687 4.204 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.724 -7.002 5.312 1.00 8.14 H new ATOM 813 N GLU A 51 0.211 -8.758 1.650 1.00 9.43 N ATOM 814 CA GLU A 51 0.758 -9.561 0.601 1.00 11.90 C ATOM 815 C GLU A 51 0.147 -9.214 -0.712 1.00 11.49 C ATOM 816 O GLU A 51 -1.010 -8.825 -0.866 1.00 9.88 O ATOM 817 CB GLU A 51 0.701 -11.061 0.937 1.00 16.56 C ATOM 818 CG GLU A 51 1.310 -11.401 2.299 1.00 26.06 C ATOM 819 CD GLU A 51 1.365 -12.914 2.451 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.037 -13.669 1.496 1.00 33.44 O ATOM 821 OE2 GLU A 51 1.866 -13.404 3.498 1.00 32.13 O ATOM 0 H GLU A 51 -0.766 -8.976 1.848 1.00 9.43 H new ATOM 0 HA GLU A 51 1.819 -9.330 0.511 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.338 -11.391 0.919 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.226 -11.620 0.162 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.311 -10.977 2.381 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.713 -10.963 3.099 1.00 26.06 H new ATOM 828 N ASP A 52 0.966 -9.371 -1.768 1.00 12.71 N ATOM 829 CA ASP A 52 0.733 -8.867 -3.086 1.00 16.56 C ATOM 830 C ASP A 52 -0.485 -9.324 -3.811 1.00 15.83 C ATOM 831 O ASP A 52 -1.184 -8.561 -4.476 1.00 17.21 O ATOM 832 CB ASP A 52 1.965 -9.059 -3.987 1.00 21.05 C ATOM 833 CG ASP A 52 3.131 -8.284 -3.392 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.235 -7.032 -3.490 1.00 25.82 O ATOM 835 OD2 ASP A 52 4.024 -8.922 -2.773 1.00 28.37 O ATOM 0 H ASP A 52 1.846 -9.882 -1.696 1.00 12.71 H new ATOM 0 HA ASP A 52 0.537 -7.814 -2.883 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.215 -10.117 -4.064 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.753 -8.707 -4.997 1.00 21.05 H new ATOM 840 N GLY A 53 -0.664 -10.656 -3.760 1.00 15.00 N ATOM 841 CA GLY A 53 -1.616 -11.240 -4.653 1.00 11.77 C ATOM 842 C GLY A 53 -2.994 -11.284 -4.087 1.00 11.10 C ATOM 843 O GLY A 53 -3.765 -12.177 -4.435 1.00 11.25 O ATOM 0 H GLY A 53 -0.179 -11.300 -3.136 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.629 -10.672 -5.583 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.299 -12.253 -4.902 1.00 11.77 H new ATOM 847 N ARG A 54 -3.412 -10.404 -3.160 1.00 8.53 N ATOM 848 CA ARG A 54 -4.645 -10.309 -2.441 1.00 9.05 C ATOM 849 C ARG A 54 -5.301 -9.054 -2.903 1.00 8.96 C ATOM 850 O ARG A 54 -4.623 -8.103 -3.291 1.00 11.60 O ATOM 851 CB ARG A 54 -4.480 -10.344 -0.912 1.00 7.97 C ATOM 852 CG ARG A 54 -3.780 -11.602 -0.394 1.00 9.62 C ATOM 853 CD ARG A 54 -4.250 -12.989 -0.837 1.00 12.20 C ATOM 854 NE ARG A 54 -3.389 -14.049 -0.242 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.648 -15.389 -0.265 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.479 -16.027 -1.140 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.792 -16.074 0.548 1.00 25.50 N ATOM 0 H ARG A 54 -2.787 -9.649 -2.877 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.259 -11.184 -2.652 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -3.912 -9.468 -0.597 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.464 -10.270 -0.448 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.727 -11.518 -0.662 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.835 -11.576 0.694 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.286 -13.142 -0.534 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.222 -13.058 -1.924 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.532 -13.748 0.222 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -4.971 -15.494 -1.857 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.608 -17.037 -1.077 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.076 -15.572 1.073 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -2.868 -17.088 0.630 1.00 25.50 H new ATOM 871 N THR A 55 -6.640 -8.972 -2.815 1.00 9.05 N ATOM 872 CA THR A 55 -7.340 -7.739 -3.000 1.00 9.03 C ATOM 873 C THR A 55 -7.559 -6.932 -1.767 1.00 8.15 C ATOM 874 O THR A 55 -7.299 -7.353 -0.641 1.00 5.91 O ATOM 875 CB THR A 55 -8.694 -7.923 -3.620 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.599 -8.716 -2.866 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.552 -8.479 -5.046 1.00 11.71 C ATOM 0 H THR A 55 -7.244 -9.769 -2.613 1.00 9.05 H new ATOM 0 HA THR A 55 -6.660 -7.201 -3.660 1.00 9.03 H new ATOM 0 HB THR A 55 -9.140 -6.928 -3.641 1.00 11.15 H new ATOM 0 HG1 THR A 55 -9.289 -9.646 -2.856 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.541 -8.609 -5.486 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.973 -7.782 -5.652 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.041 -9.441 -5.012 1.00 11.71 H new ATOM 885 N LEU A 56 -7.994 -5.675 -1.966 1.00 6.91 N ATOM 886 CA LEU A 56 -8.291 -4.838 -0.845 1.00 8.29 C ATOM 887 C LEU A 56 -9.555 -5.232 -0.161 1.00 8.05 C ATOM 888 O LEU A 56 -9.577 -5.213 1.069 1.00 10.17 O ATOM 889 CB LEU A 56 -8.461 -3.378 -1.300 1.00 6.60 C ATOM 890 CG LEU A 56 -7.160 -2.840 -1.921 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.580 -1.615 -2.751 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.196 -2.362 -0.822 1.00 9.85 C ATOM 0 H LEU A 56 -8.138 -5.246 -2.880 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.455 -4.948 -0.154 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.270 -3.312 -2.027 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.746 -2.759 -0.449 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.660 -3.610 -2.509 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.701 -1.178 -3.225 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.291 -1.922 -3.518 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.046 -0.876 -2.099 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.281 -1.985 -1.279 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.668 -1.567 -0.245 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.955 -3.195 -0.162 1.00 9.85 H new ATOM 904 N SER A 57 -10.518 -5.667 -0.992 1.00 8.92 N ATOM 905 CA SER A 57 -11.625 -6.448 -0.535 1.00 9.00 C ATOM 906 C SER A 57 -11.291 -7.573 0.383 1.00 9.44 C ATOM 907 O SER A 57 -11.873 -7.682 1.461 1.00 10.91 O ATOM 908 CB SER A 57 -12.517 -6.916 -1.697 1.00 10.32 C ATOM 909 OG SER A 57 -13.888 -7.155 -1.414 1.00 13.59 O ATOM 0 H SER A 57 -10.529 -5.475 -1.994 1.00 8.92 H new ATOM 0 HA SER A 57 -12.191 -5.754 0.086 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.462 -6.167 -2.487 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.091 -7.835 -2.099 1.00 10.32 H new ATOM 0 HG SER A 57 -14.345 -7.444 -2.231 1.00 13.59 H new ATOM 915 N ASP A 58 -10.385 -8.533 0.120 1.00 9.11 N ATOM 916 CA ASP A 58 -10.023 -9.629 0.963 1.00 7.91 C ATOM 917 C ASP A 58 -9.686 -9.316 2.380 1.00 9.12 C ATOM 918 O ASP A 58 -9.863 -10.081 3.326 1.00 8.61 O ATOM 919 CB ASP A 58 -8.837 -10.371 0.325 1.00 8.41 C ATOM 920 CG ASP A 58 -9.218 -11.070 -0.973 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.107 -11.960 -0.901 1.00 10.05 O ATOM 922 OD2 ASP A 58 -8.510 -10.881 -1.998 1.00 11.70 O ATOM 0 H ASP A 58 -9.864 -8.540 -0.757 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.929 -10.231 1.028 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.032 -9.663 0.130 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.451 -11.107 1.030 1.00 8.41 H new ATOM 927 N TYR A 59 -8.891 -8.242 2.538 1.00 7.97 N ATOM 928 CA TYR A 59 -8.313 -7.785 3.763 1.00 8.45 C ATOM 929 C TYR A 59 -9.356 -7.040 4.522 1.00 10.98 C ATOM 930 O TYR A 59 -9.178 -6.764 5.707 1.00 12.95 O ATOM 931 CB TYR A 59 -7.023 -6.959 3.622 1.00 7.94 C ATOM 932 CG TYR A 59 -5.839 -7.804 3.298 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.365 -8.584 4.326 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.121 -7.648 2.136 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.226 -9.319 4.096 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.998 -8.405 1.900 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.588 -9.279 2.879 1.00 6.76 C ATOM 938 OH TYR A 59 -2.462 -10.103 2.668 1.00 7.63 O ATOM 0 H TYR A 59 -8.634 -7.650 1.748 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.984 -8.671 4.306 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.157 -6.212 2.840 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.837 -6.419 4.551 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.869 -8.618 5.280 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.442 -6.924 1.402 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.826 -9.938 4.885 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.453 -8.316 0.972 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.379 -10.306 1.713 1.00 7.63 H new ATOM 948 N ASN A 60 -10.422 -6.596 3.832 1.00 12.38 N ATOM 949 CA ASN A 60 -11.447 -5.711 4.294 1.00 13.94 C ATOM 950 C ASN A 60 -10.880 -4.359 4.558 1.00 14.16 C ATOM 951 O ASN A 60 -10.706 -3.969 5.712 1.00 14.26 O ATOM 952 CB ASN A 60 -12.180 -6.306 5.508 1.00 19.23 C ATOM 953 CG ASN A 60 -12.778 -7.647 5.108 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.496 -7.867 4.133 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.478 -8.698 5.916 1.00 24.09 N ATOM 0 H ASN A 60 -10.579 -6.883 2.866 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.199 -5.592 3.514 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.489 -6.434 6.341 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.964 -5.628 5.845 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -12.845 -9.626 5.703 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.886 -8.559 6.735 1.00 24.09 H new ATOM 962 N ILE A 61 -10.546 -3.657 3.461 1.00 11.08 N ATOM 963 CA ILE A 61 -10.015 -2.329 3.437 1.00 11.78 C ATOM 964 C ILE A 61 -11.082 -1.558 2.740 1.00 13.74 C ATOM 965 O ILE A 61 -11.317 -1.887 1.579 1.00 14.60 O ATOM 966 CB ILE A 61 -8.718 -2.062 2.733 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.527 -2.675 3.489 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.522 -0.576 2.389 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.419 -3.115 2.533 1.00 11.42 C ATOM 0 H ILE A 61 -10.655 -4.046 2.524 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.766 -2.069 4.466 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.766 -2.571 1.770 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.130 -1.946 4.196 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.867 -3.531 4.071 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.567 -0.443 1.881 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -9.329 -0.244 1.736 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.531 0.014 3.306 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.595 -3.543 3.104 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.810 -3.863 1.843 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -6.061 -2.253 1.969 1.00 11.42 H new ATOM 981 N GLN A 62 -11.735 -0.553 3.351 1.00 13.97 N ATOM 982 CA GLN A 62 -12.700 0.371 2.842 1.00 15.52 C ATOM 983 C GLN A 62 -12.099 1.697 2.526 1.00 13.94 C ATOM 984 O GLN A 62 -10.935 2.022 2.756 1.00 12.15 O ATOM 985 CB GLN A 62 -13.996 0.515 3.659 1.00 19.53 C ATOM 986 CG GLN A 62 -14.579 -0.886 3.860 1.00 26.38 C ATOM 987 CD GLN A 62 -16.060 -0.803 4.198 1.00 30.61 C ATOM 988 OE1 GLN A 62 -16.975 -1.000 3.399 1.00 33.23 O ATOM 989 NE2 GLN A 62 -16.250 -0.685 5.540 1.00 32.71 N ATOM 0 H GLN A 62 -11.557 -0.368 4.338 1.00 13.97 H new ATOM 0 HA GLN A 62 -13.026 -0.094 1.912 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.791 0.985 4.621 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.708 1.154 3.137 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.439 -1.478 2.955 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -14.045 -1.397 4.661 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.453 -0.522 6.156 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -17.189 -0.760 5.931 1.00 32.71 H new ATOM 998 N LYS A 63 -12.844 2.647 1.933 1.00 11.73 N ATOM 999 CA LYS A 63 -12.440 4.018 1.881 1.00 11.97 C ATOM 1000 C LYS A 63 -12.104 4.633 3.196 1.00 10.41 C ATOM 1001 O LYS A 63 -12.512 4.132 4.243 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.468 4.858 1.105 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.649 5.335 1.954 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.486 6.373 1.204 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.819 6.764 1.846 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.698 7.127 3.275 1.00 25.97 N ATOM 0 H LYS A 63 -13.740 2.461 1.483 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.493 4.017 1.341 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.965 5.726 0.679 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.848 4.269 0.270 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.275 4.484 2.222 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.281 5.765 2.885 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.886 7.275 1.086 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.688 5.991 0.203 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.244 7.606 1.300 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.519 5.934 1.747 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.639 7.348 3.658 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.288 6.330 3.802 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.081 7.959 3.371 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.377 5.764 3.171 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.007 6.627 4.250 1.00 10.94 C ATOM 1022 C GLU A 64 -10.399 5.820 5.345 1.00 9.74 C ATOM 1023 O GLU A 64 -10.619 6.013 6.540 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.201 7.471 4.725 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.611 8.528 3.697 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.783 9.340 4.230 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.710 10.089 5.240 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -14.856 9.158 3.596 1.00 32.61 O ATOM 0 H GLU A 64 -11.006 6.112 2.287 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.258 7.339 3.904 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -13.049 6.816 4.927 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.946 7.961 5.665 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.769 9.186 3.483 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.887 8.048 2.758 1.00 24.16 H new ATOM 1035 N SER A 65 -9.468 4.906 5.019 1.00 6.85 N ATOM 1036 CA SER A 65 -8.830 4.102 6.014 1.00 6.90 C ATOM 1037 C SER A 65 -7.386 4.255 5.682 1.00 4.72 C ATOM 1038 O SER A 65 -7.017 4.701 4.596 1.00 3.91 O ATOM 1039 CB SER A 65 -9.359 2.660 5.942 1.00 7.28 C ATOM 1040 OG SER A 65 -9.198 2.008 7.193 1.00 10.56 O ATOM 0 H SER A 65 -9.157 4.724 4.065 1.00 6.85 H new ATOM 0 HA SER A 65 -9.021 4.394 7.047 1.00 6.90 H new ATOM 0 HB2 SER A 65 -10.412 2.666 5.662 1.00 7.28 H new ATOM 0 HB3 SER A 65 -8.826 2.109 5.167 1.00 7.28 H new ATOM 0 HG SER A 65 -8.650 1.204 7.075 1.00 10.56 H new ATOM 1046 N THR A 66 -6.559 4.037 6.720 1.00 4.48 N ATOM 1047 CA THR A 66 -5.244 4.589 6.825 1.00 3.80 C ATOM 1048 C THR A 66 -4.258 3.473 6.892 1.00 4.60 C ATOM 1049 O THR A 66 -4.355 2.589 7.741 1.00 5.33 O ATOM 1050 CB THR A 66 -5.002 5.560 7.942 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.915 6.647 7.976 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.654 6.282 7.778 1.00 3.40 C ATOM 0 H THR A 66 -6.816 3.454 7.517 1.00 4.48 H new ATOM 0 HA THR A 66 -5.123 5.198 5.929 1.00 3.80 H new ATOM 0 HB THR A 66 -5.079 4.931 8.829 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.696 7.235 8.729 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.511 6.978 8.605 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.847 5.550 7.777 1.00 3.40 H new ATOM 0 HG23 THR A 66 -3.647 6.831 6.836 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.369 3.452 5.883 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.412 2.414 5.660 1.00 3.85 C ATOM 1062 C LEU A 67 -1.135 2.960 6.200 1.00 3.80 C ATOM 1063 O LEU A 67 -0.866 4.158 6.132 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.244 2.028 4.181 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.339 1.181 3.509 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.933 0.856 2.062 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.779 -0.127 4.187 1.00 8.12 C ATOM 0 H LEU A 67 -3.316 4.197 5.188 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.737 1.493 6.145 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.141 2.950 3.609 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.303 1.487 4.086 1.00 7.18 H new ATOM 0 HG LEU A 67 -4.212 1.829 3.589 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.712 0.256 1.591 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -2.802 1.783 1.504 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.997 0.298 2.063 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.556 -0.604 3.589 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.924 -0.798 4.273 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -4.170 0.092 5.181 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.270 2.086 6.745 1.00 2.94 N ATOM 1080 CA HIS A 68 1.041 2.594 7.005 1.00 4.17 C ATOM 1081 C HIS A 68 2.044 2.018 6.065 1.00 5.32 C ATOM 1082 O HIS A 68 1.971 0.864 5.646 1.00 7.70 O ATOM 1083 CB HIS A 68 1.420 2.162 8.432 1.00 5.57 C ATOM 1084 CG HIS A 68 2.732 2.639 8.980 1.00 9.95 C ATOM 1085 ND1 HIS A 68 3.174 3.918 8.710 1.00 13.74 N ATOM 1086 CD2 HIS A 68 3.609 2.135 9.889 1.00 12.79 C ATOM 1087 CE1 HIS A 68 4.355 4.118 9.354 1.00 14.75 C ATOM 1088 NE2 HIS A 68 4.613 3.058 10.098 1.00 16.30 N ATOM 0 H HIS A 68 -0.451 1.112 6.988 1.00 2.94 H new ATOM 0 HA HIS A 68 1.038 3.677 6.883 1.00 4.17 H new ATOM 0 HB2 HIS A 68 0.632 2.501 9.105 1.00 5.57 H new ATOM 0 HB3 HIS A 68 1.420 1.072 8.464 1.00 5.57 H new ATOM 0 HD1 HIS A 68 2.694 4.601 8.124 1.00 13.74 H new ATOM 0 HD2 HIS A 68 3.532 1.170 10.369 1.00 12.79 H new ATOM 0 HE1 HIS A 68 4.978 4.997 9.271 1.00 14.75 H new ATOM 1096 N LEU A 69 2.893 2.906 5.518 1.00 5.29 N ATOM 1097 CA LEU A 69 3.858 2.552 4.524 1.00 3.97 C ATOM 1098 C LEU A 69 5.273 2.498 4.988 1.00 5.07 C ATOM 1099 O LEU A 69 5.940 3.522 5.131 1.00 4.34 O ATOM 1100 CB LEU A 69 3.773 3.348 3.211 1.00 6.08 C ATOM 1101 CG LEU A 69 4.815 3.027 2.126 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.002 1.543 1.769 1.00 9.96 C ATOM 1103 CD2 LEU A 69 4.532 3.836 0.849 1.00 6.87 C ATOM 0 H LEU A 69 2.909 3.894 5.773 1.00 5.29 H new ATOM 0 HA LEU A 69 3.550 1.529 4.310 1.00 3.97 H new ATOM 0 HB2 LEU A 69 2.782 3.192 2.785 1.00 6.08 H new ATOM 0 HB3 LEU A 69 3.852 4.408 3.453 1.00 6.08 H new ATOM 0 HG LEU A 69 5.760 3.321 2.582 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.762 1.448 0.993 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.317 0.993 2.655 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.059 1.135 1.405 1.00 9.96 H new ATOM 0 HD21 LEU A 69 5.279 3.596 0.093 1.00 6.87 H new ATOM 0 HD22 LEU A 69 3.541 3.585 0.472 1.00 6.87 H new ATOM 0 HD23 LEU A 69 4.575 4.901 1.076 1.00 6.87 H new ATOM 1115 N VAL A 70 5.762 1.286 5.305 1.00 4.29 N ATOM 1116 CA VAL A 70 7.016 0.993 5.929 1.00 6.26 C ATOM 1117 C VAL A 70 7.879 0.717 4.746 1.00 9.22 C ATOM 1118 O VAL A 70 7.409 0.140 3.766 1.00 9.36 O ATOM 1119 CB VAL A 70 6.898 -0.197 6.834 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.239 -0.578 7.483 1.00 9.76 C ATOM 1121 CG2 VAL A 70 5.972 0.372 7.923 1.00 8.54 C ATOM 0 H VAL A 70 5.232 0.437 5.107 1.00 4.29 H new ATOM 0 HA VAL A 70 7.401 1.786 6.571 1.00 6.26 H new ATOM 0 HB VAL A 70 6.556 -1.094 6.318 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.098 -1.445 8.128 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.964 -0.818 6.706 1.00 9.76 H new ATOM 0 HG13 VAL A 70 8.607 0.259 8.076 1.00 9.76 H new ATOM 0 HG21 VAL A 70 5.785 -0.392 8.677 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.447 1.234 8.391 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.027 0.678 7.474 1.00 8.54 H new ATOM 1131 N LEU A 71 9.197 0.977 4.799 1.00 12.71 N ATOM 1132 CA LEU A 71 10.081 0.611 3.736 1.00 16.06 C ATOM 1133 C LEU A 71 10.834 -0.590 4.197 1.00 18.09 C ATOM 1134 O LEU A 71 11.214 -0.866 5.334 1.00 19.26 O ATOM 1135 CB LEU A 71 10.931 1.776 3.201 1.00 17.10 C ATOM 1136 CG LEU A 71 10.163 3.081 2.935 1.00 19.37 C ATOM 1137 CD1 LEU A 71 11.185 4.151 2.516 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.077 2.874 1.866 1.00 17.51 C ATOM 0 H LEU A 71 9.653 1.444 5.583 1.00 12.71 H new ATOM 0 HA LEU A 71 9.521 0.347 2.839 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.727 1.982 3.916 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.409 1.460 2.274 1.00 17.10 H new ATOM 0 HG LEU A 71 9.644 3.407 3.836 1.00 19.37 H new ATOM 0 HD11 LEU A 71 10.668 5.091 2.320 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.910 4.296 3.317 1.00 19.57 H new ATOM 0 HD13 LEU A 71 11.702 3.826 1.613 1.00 19.57 H new ATOM 0 HD21 LEU A 71 8.549 3.813 1.697 1.00 17.51 H new ATOM 0 HD22 LEU A 71 9.540 2.546 0.936 1.00 17.51 H new ATOM 0 HD23 LEU A 71 8.371 2.117 2.207 1.00 17.51 H new