USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 486 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 1 MET N :NH3+ -154:sc= 0.0267 (180deg=0) USER MOD Set 1.2: A 57 TYR OH : rot 50:sc= -1.26 USER MOD Single : A 1 MET CE :methyl -113:sc= -1.98 (180deg=-6.45!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -174:sc= -2.32! (180deg=-2.39!) USER MOD Single : A 4 LYS NZ :NH3+ -158:sc=-0.00347 (180deg=-0.348) USER MOD Single : A 9 HIS : no HE2:sc= -2.72! X(o=-2.7!,f=-2.4) USER MOD Single : A 12 THR OG1 : rot -140:sc= 0.187 USER MOD Single : A 13 GLN : amide:sc= -0.374 X(o=-0.37,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -165:sc=-0.00648 (180deg=-0.143) USER MOD Single : A 23 SER OG : rot 180:sc= -0.126 USER MOD Single : A 28 SER OG : rot 43:sc= 0.224 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -100:sc= 1.12 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 93:sc= -0.426! USER MOD Single : A 53 GLN : amide:sc= -0.2 K(o=-0.2,f=-0.98) USER MOD Single : A 55 ASN : amide:sc= -0.0533 K(o=-0.053,f=-1.9) USER MOD Single : A 59 GLN : amide:sc= -0.444 X(o=-0.44,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.342 7.907 0.696 1.00 0.00 N ATOM 2 CA MET A 1 -4.455 7.039 -0.120 1.00 0.00 C ATOM 3 C MET A 1 -5.265 6.126 -1.035 1.00 0.00 C ATOM 4 O MET A 1 -6.131 5.380 -0.576 1.00 0.00 O ATOM 5 CB MET A 1 -3.585 6.206 0.824 1.00 0.00 C ATOM 6 CG MET A 1 -2.144 6.684 0.906 1.00 0.00 C ATOM 7 SD MET A 1 -1.898 7.933 2.183 1.00 0.00 S ATOM 8 CE MET A 1 -0.438 7.295 3.001 1.00 0.00 C ATOM 0 H1 MET A 1 -4.833 8.775 0.958 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.188 8.155 0.145 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.627 7.400 1.558 1.00 0.00 H new ATOM 0 HA MET A 1 -3.828 7.665 -0.755 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.023 6.227 1.822 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.596 5.168 0.493 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.494 5.832 1.106 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.846 7.093 -0.059 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.696 6.980 4.012 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.051 6.442 2.443 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.323 8.074 3.047 1.00 0.00 H new ATOM 20 N TYR A 2 -4.975 6.189 -2.331 1.00 0.00 N ATOM 21 CA TYR A 2 -5.677 5.367 -3.310 1.00 0.00 C ATOM 22 C TYR A 2 -4.887 4.101 -3.623 1.00 0.00 C ATOM 23 O TYR A 2 -3.656 4.108 -3.618 1.00 0.00 O ATOM 24 CB TYR A 2 -5.920 6.163 -4.594 1.00 0.00 C ATOM 25 CG TYR A 2 -7.258 6.866 -4.628 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.680 7.645 -3.556 1.00 0.00 C ATOM 27 CD2 TYR A 2 -8.099 6.750 -5.727 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.903 8.288 -3.583 1.00 0.00 C ATOM 29 CE2 TYR A 2 -9.323 7.391 -5.760 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.720 8.159 -4.686 1.00 0.00 C ATOM 31 OH TYR A 2 -10.930 8.798 -4.715 1.00 0.00 O ATOM 0 H TYR A 2 -4.260 6.800 -2.727 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.637 5.077 -2.884 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.128 6.903 -4.708 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.852 5.489 -5.448 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.043 7.749 -2.690 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.791 6.149 -6.570 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.218 8.889 -2.743 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.965 7.291 -6.623 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.382 8.605 -5.563 1.00 0.00 H new ATOM 41 N LYS A 3 -5.604 3.016 -3.894 1.00 0.00 N ATOM 42 CA LYS A 3 -4.972 1.739 -4.209 1.00 0.00 C ATOM 43 C LYS A 3 -4.051 1.867 -5.419 1.00 0.00 C ATOM 44 O LYS A 3 -3.062 1.143 -5.537 1.00 0.00 O ATOM 45 CB LYS A 3 -6.038 0.675 -4.476 1.00 0.00 C ATOM 46 CG LYS A 3 -5.592 -0.736 -4.129 1.00 0.00 C ATOM 47 CD LYS A 3 -6.109 -1.749 -5.138 1.00 0.00 C ATOM 48 CE LYS A 3 -5.246 -2.999 -5.165 1.00 0.00 C ATOM 49 NZ LYS A 3 -5.526 -3.843 -6.361 1.00 0.00 N ATOM 0 H LYS A 3 -6.624 2.995 -3.902 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.371 1.438 -3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.932 0.916 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.318 0.710 -5.529 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.503 -0.777 -4.097 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.951 -0.997 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.135 -2.020 -4.890 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.129 -1.298 -6.130 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.194 -2.714 -5.160 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.422 -3.581 -4.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.992 -4.733 -6.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.544 -4.052 -6.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.238 -3.334 -7.221 1.00 0.00 H new ATOM 63 N LYS A 4 -4.383 2.789 -6.317 1.00 0.00 N ATOM 64 CA LYS A 4 -3.585 3.009 -7.519 1.00 0.00 C ATOM 65 C LYS A 4 -2.172 3.456 -7.163 1.00 0.00 C ATOM 66 O LYS A 4 -1.193 2.936 -7.697 1.00 0.00 O ATOM 67 CB LYS A 4 -4.254 4.055 -8.413 1.00 0.00 C ATOM 68 CG LYS A 4 -3.826 3.974 -9.870 1.00 0.00 C ATOM 69 CD LYS A 4 -5.017 4.066 -10.810 1.00 0.00 C ATOM 70 CE LYS A 4 -5.693 5.427 -10.725 1.00 0.00 C ATOM 71 NZ LYS A 4 -6.989 5.357 -9.996 1.00 0.00 N ATOM 0 H LYS A 4 -5.199 3.396 -6.236 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.520 2.065 -8.059 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.336 3.933 -8.353 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.023 5.049 -8.030 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.126 4.780 -10.089 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.297 3.037 -10.043 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.688 3.885 -11.833 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.737 3.285 -10.564 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.030 6.131 -10.221 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.862 5.812 -11.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.583 6.167 -10.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.477 4.472 -10.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.813 5.383 -8.971 1.00 0.00 H new ATOM 85 N ASP A 5 -2.071 4.425 -6.258 1.00 0.00 N ATOM 86 CA ASP A 5 -0.776 4.944 -5.834 1.00 0.00 C ATOM 87 C ASP A 5 0.072 3.843 -5.203 1.00 0.00 C ATOM 88 O ASP A 5 1.225 3.640 -5.582 1.00 0.00 O ATOM 89 CB ASP A 5 -0.963 6.091 -4.840 1.00 0.00 C ATOM 90 CG ASP A 5 0.250 6.998 -4.769 1.00 0.00 C ATOM 91 OD1 ASP A 5 1.383 6.483 -4.875 1.00 0.00 O ATOM 92 OD2 ASP A 5 0.068 8.223 -4.607 1.00 0.00 O ATOM 0 H ASP A 5 -2.871 4.866 -5.804 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.257 5.318 -6.716 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.836 6.678 -5.127 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.165 5.681 -3.850 1.00 0.00 H new ATOM 97 N VAL A 6 -0.508 3.136 -4.238 1.00 0.00 N ATOM 98 CA VAL A 6 0.180 2.060 -3.551 1.00 0.00 C ATOM 99 C VAL A 6 0.745 1.042 -4.538 1.00 0.00 C ATOM 100 O VAL A 6 1.925 0.695 -4.485 1.00 0.00 O ATOM 101 CB VAL A 6 -0.762 1.340 -2.571 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.039 0.535 -1.576 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.663 2.333 -1.847 1.00 0.00 C ATOM 0 H VAL A 6 -1.462 3.295 -3.915 1.00 0.00 H new ATOM 0 HA VAL A 6 1.003 2.511 -2.996 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.397 0.664 -3.144 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.638 0.030 -0.887 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.638 -0.206 -2.105 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.697 1.200 -1.016 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.318 1.796 -1.161 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.050 3.039 -1.286 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.266 2.875 -2.575 1.00 0.00 H new ATOM 113 N ILE A 7 -0.109 0.564 -5.438 1.00 0.00 N ATOM 114 CA ILE A 7 0.298 -0.415 -6.437 1.00 0.00 C ATOM 115 C ILE A 7 1.430 0.126 -7.312 1.00 0.00 C ATOM 116 O ILE A 7 2.232 -0.639 -7.846 1.00 0.00 O ATOM 117 CB ILE A 7 -0.893 -0.826 -7.332 1.00 0.00 C ATOM 118 CG1 ILE A 7 -1.915 -1.620 -6.518 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.416 -1.639 -8.528 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.107 -2.086 -7.327 1.00 0.00 C ATOM 0 H ILE A 7 -1.089 0.840 -5.495 1.00 0.00 H new ATOM 0 HA ILE A 7 0.656 -1.293 -5.899 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.371 0.079 -7.707 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.422 -2.488 -6.080 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.267 -1.003 -5.691 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.272 -1.917 -9.143 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.278 -1.042 -9.120 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.087 -2.540 -8.178 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.789 -2.642 -6.683 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.625 -1.222 -7.743 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.767 -2.730 -8.138 1.00 0.00 H new ATOM 132 N ASP A 8 1.491 1.446 -7.450 1.00 0.00 N ATOM 133 CA ASP A 8 2.525 2.082 -8.255 1.00 0.00 C ATOM 134 C ASP A 8 3.848 2.099 -7.501 1.00 0.00 C ATOM 135 O ASP A 8 4.920 2.088 -8.105 1.00 0.00 O ATOM 136 CB ASP A 8 2.110 3.508 -8.624 1.00 0.00 C ATOM 137 CG ASP A 8 2.245 3.783 -10.109 1.00 0.00 C ATOM 138 OD1 ASP A 8 1.317 3.424 -10.864 1.00 0.00 O ATOM 139 OD2 ASP A 8 3.276 4.358 -10.515 1.00 0.00 O ATOM 0 H ASP A 8 0.836 2.096 -7.014 1.00 0.00 H new ATOM 0 HA ASP A 8 2.653 1.506 -9.172 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.077 3.673 -8.319 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.724 4.217 -8.069 1.00 0.00 H new ATOM 144 N HIS A 9 3.761 2.124 -6.176 1.00 0.00 N ATOM 145 CA HIS A 9 4.948 2.139 -5.336 1.00 0.00 C ATOM 146 C HIS A 9 5.444 0.718 -5.078 1.00 0.00 C ATOM 147 O HIS A 9 6.643 0.487 -4.920 1.00 0.00 O ATOM 148 CB HIS A 9 4.648 2.846 -4.010 1.00 0.00 C ATOM 149 CG HIS A 9 5.759 2.751 -3.009 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.643 3.780 -2.763 1.00 0.00 N ATOM 151 CD2 HIS A 9 6.124 1.739 -2.187 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.505 3.404 -1.835 1.00 0.00 C ATOM 153 NE2 HIS A 9 7.212 2.171 -1.468 1.00 0.00 N ATOM 0 H HIS A 9 2.880 2.134 -5.662 1.00 0.00 H new ATOM 0 HA HIS A 9 5.733 2.687 -5.858 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.439 3.897 -4.209 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.744 2.418 -3.577 1.00 0.00 H new ATOM 0 HD1 HIS A 9 6.633 4.689 -3.225 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.648 0.772 -2.111 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.313 4.004 -1.443 1.00 0.00 H new ATOM 162 N PHE A 10 4.511 -0.228 -5.035 1.00 0.00 N ATOM 163 CA PHE A 10 4.848 -1.627 -4.795 1.00 0.00 C ATOM 164 C PHE A 10 5.054 -2.375 -6.108 1.00 0.00 C ATOM 165 O PHE A 10 5.819 -3.337 -6.172 1.00 0.00 O ATOM 166 CB PHE A 10 3.743 -2.299 -3.982 1.00 0.00 C ATOM 167 CG PHE A 10 3.827 -2.005 -2.514 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.630 -2.771 -1.689 1.00 0.00 C ATOM 169 CD2 PHE A 10 3.109 -0.959 -1.963 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.714 -2.503 -0.336 1.00 0.00 C ATOM 171 CE2 PHE A 10 3.187 -0.683 -0.611 1.00 0.00 C ATOM 172 CZ PHE A 10 3.992 -1.455 0.203 1.00 0.00 C ATOM 0 H PHE A 10 3.515 -0.051 -5.163 1.00 0.00 H new ATOM 0 HA PHE A 10 5.781 -1.660 -4.233 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.774 -1.970 -4.357 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.794 -3.377 -4.133 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.198 -3.589 -2.107 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.480 -0.351 -2.597 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.342 -3.111 0.298 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.619 0.135 -0.192 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.057 -1.240 1.259 1.00 0.00 H new ATOM 182 N GLY A 11 4.361 -1.931 -7.151 1.00 0.00 N ATOM 183 CA GLY A 11 4.478 -2.575 -8.445 1.00 0.00 C ATOM 184 C GLY A 11 3.460 -3.684 -8.629 1.00 0.00 C ATOM 185 O GLY A 11 2.765 -3.739 -9.643 1.00 0.00 O ATOM 0 H GLY A 11 3.721 -1.137 -7.123 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.349 -1.832 -9.232 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.482 -2.984 -8.555 1.00 0.00 H new ATOM 189 N THR A 12 3.372 -4.567 -7.639 1.00 0.00 N ATOM 190 CA THR A 12 2.430 -5.679 -7.687 1.00 0.00 C ATOM 191 C THR A 12 1.669 -5.796 -6.370 1.00 0.00 C ATOM 192 O THR A 12 2.240 -5.620 -5.293 1.00 0.00 O ATOM 193 CB THR A 12 3.167 -6.986 -7.985 1.00 0.00 C ATOM 194 OG1 THR A 12 4.521 -6.904 -7.578 1.00 0.00 O ATOM 195 CG2 THR A 12 3.150 -7.361 -9.451 1.00 0.00 C ATOM 0 H THR A 12 3.942 -4.534 -6.794 1.00 0.00 H new ATOM 0 HA THR A 12 1.714 -5.487 -8.486 1.00 0.00 H new ATOM 0 HB THR A 12 2.633 -7.753 -7.424 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.090 -7.343 -8.244 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.690 -8.297 -9.593 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.119 -7.482 -9.784 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.629 -6.574 -10.033 1.00 0.00 H new ATOM 203 N GLN A 13 0.376 -6.090 -6.462 1.00 0.00 N ATOM 204 CA GLN A 13 -0.468 -6.226 -5.276 1.00 0.00 C ATOM 205 C GLN A 13 0.181 -7.135 -4.236 1.00 0.00 C ATOM 206 O GLN A 13 0.314 -6.763 -3.069 1.00 0.00 O ATOM 207 CB GLN A 13 -1.844 -6.775 -5.662 1.00 0.00 C ATOM 208 CG GLN A 13 -1.783 -8.018 -6.535 1.00 0.00 C ATOM 209 CD GLN A 13 -3.035 -8.205 -7.370 1.00 0.00 C ATOM 210 OE1 GLN A 13 -2.968 -8.331 -8.593 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.188 -8.223 -6.712 1.00 0.00 N ATOM 0 H GLN A 13 -0.112 -6.239 -7.345 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.587 -5.236 -4.837 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.401 -7.006 -4.754 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.400 -5.999 -6.188 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.917 -7.953 -7.194 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.637 -8.894 -5.904 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.198 -8.115 -5.698 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.064 -8.345 -7.221 1.00 0.00 H new ATOM 220 N ARG A 14 0.587 -8.327 -4.665 1.00 0.00 N ATOM 221 CA ARG A 14 1.223 -9.293 -3.779 1.00 0.00 C ATOM 222 C ARG A 14 2.319 -8.641 -2.942 1.00 0.00 C ATOM 223 O ARG A 14 2.508 -8.985 -1.774 1.00 0.00 O ATOM 224 CB ARG A 14 1.806 -10.445 -4.598 1.00 0.00 C ATOM 225 CG ARG A 14 2.481 -9.999 -5.885 1.00 0.00 C ATOM 226 CD ARG A 14 3.767 -10.769 -6.135 1.00 0.00 C ATOM 227 NE ARG A 14 4.796 -9.931 -6.750 1.00 0.00 N ATOM 228 CZ ARG A 14 6.044 -10.335 -6.975 1.00 0.00 C ATOM 229 NH1 ARG A 14 6.423 -11.561 -6.637 1.00 0.00 N ATOM 230 NH2 ARG A 14 6.916 -9.511 -7.538 1.00 0.00 N ATOM 0 H ARG A 14 0.485 -8.647 -5.628 1.00 0.00 H new ATOM 0 HA ARG A 14 0.464 -9.679 -3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.530 -10.984 -3.987 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.008 -11.147 -4.841 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.800 -10.144 -6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.699 -8.932 -5.832 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.140 -11.168 -5.192 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.559 -11.622 -6.782 1.00 0.00 H new ATOM 0 HE ARG A 14 4.542 -8.981 -7.022 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.757 -12.199 -6.202 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.381 -11.865 -6.812 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.631 -8.567 -7.799 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.872 -9.821 -7.710 1.00 0.00 H new ATOM 244 N ALA A 15 3.037 -7.699 -3.543 1.00 0.00 N ATOM 245 CA ALA A 15 4.113 -7.001 -2.847 1.00 0.00 C ATOM 246 C ALA A 15 3.582 -6.268 -1.619 1.00 0.00 C ATOM 247 O ALA A 15 4.109 -6.418 -0.517 1.00 0.00 O ATOM 248 CB ALA A 15 4.806 -6.028 -3.789 1.00 0.00 C ATOM 0 H ALA A 15 2.895 -7.401 -4.508 1.00 0.00 H new ATOM 0 HA ALA A 15 4.839 -7.741 -2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.607 -5.514 -3.257 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.225 -6.575 -4.634 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.084 -5.297 -4.152 1.00 0.00 H new ATOM 254 N VAL A 16 2.530 -5.478 -1.817 1.00 0.00 N ATOM 255 CA VAL A 16 1.922 -4.723 -0.731 1.00 0.00 C ATOM 256 C VAL A 16 1.536 -5.638 0.427 1.00 0.00 C ATOM 257 O VAL A 16 1.562 -5.231 1.590 1.00 0.00 O ATOM 258 CB VAL A 16 0.665 -3.951 -1.194 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.535 -2.657 -0.419 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.702 -3.667 -2.691 1.00 0.00 C ATOM 0 H VAL A 16 2.081 -5.346 -2.723 1.00 0.00 H new ATOM 0 HA VAL A 16 2.673 -4.006 -0.399 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.205 -4.578 -0.996 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.353 -2.121 -0.753 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.448 -2.877 0.645 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.417 -2.040 -0.591 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.197 -3.123 -2.981 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.581 -3.066 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.749 -4.608 -3.239 1.00 0.00 H new ATOM 270 N ALA A 17 1.178 -6.876 0.101 1.00 0.00 N ATOM 271 CA ALA A 17 0.786 -7.850 1.112 1.00 0.00 C ATOM 272 C ALA A 17 1.952 -8.193 2.035 1.00 0.00 C ATOM 273 O ALA A 17 1.751 -8.585 3.184 1.00 0.00 O ATOM 274 CB ALA A 17 0.248 -9.109 0.447 1.00 0.00 C ATOM 0 H ALA A 17 1.151 -7.228 -0.856 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.001 -7.406 1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.042 -9.829 1.212 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.621 -8.856 -0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.021 -9.544 -0.187 1.00 0.00 H new ATOM 280 N LYS A 18 3.171 -8.041 1.526 1.00 0.00 N ATOM 281 CA LYS A 18 4.367 -8.337 2.309 1.00 0.00 C ATOM 282 C LYS A 18 4.644 -7.230 3.320 1.00 0.00 C ATOM 283 O LYS A 18 4.813 -7.492 4.511 1.00 0.00 O ATOM 284 CB LYS A 18 5.574 -8.513 1.386 1.00 0.00 C ATOM 285 CG LYS A 18 5.782 -9.947 0.922 1.00 0.00 C ATOM 286 CD LYS A 18 7.240 -10.215 0.583 1.00 0.00 C ATOM 287 CE LYS A 18 7.575 -11.693 0.698 1.00 0.00 C ATOM 288 NZ LYS A 18 7.637 -12.139 2.118 1.00 0.00 N ATOM 0 H LYS A 18 3.357 -7.715 0.577 1.00 0.00 H new ATOM 0 HA LYS A 18 4.194 -9.266 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.450 -7.872 0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.470 -8.174 1.905 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.456 -10.634 1.703 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.162 -10.141 0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.448 -9.871 -0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.882 -9.642 1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.825 -12.278 0.166 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.532 -11.887 0.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.108 -13.065 2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.174 -11.445 2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.673 -12.219 2.499 1.00 0.00 H new ATOM 302 N ALA A 19 4.690 -5.993 2.839 1.00 0.00 N ATOM 303 CA ALA A 19 4.950 -4.845 3.700 1.00 0.00 C ATOM 304 C ALA A 19 3.897 -4.734 4.798 1.00 0.00 C ATOM 305 O ALA A 19 4.212 -4.397 5.940 1.00 0.00 O ATOM 306 CB ALA A 19 4.991 -3.567 2.875 1.00 0.00 C ATOM 0 H ALA A 19 4.550 -5.759 1.856 1.00 0.00 H new ATOM 0 HA ALA A 19 5.920 -4.990 4.176 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.186 -2.717 3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.783 -3.640 2.130 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.033 -3.427 2.374 1.00 0.00 H new ATOM 312 N LEU A 20 2.647 -5.015 4.447 1.00 0.00 N ATOM 313 CA LEU A 20 1.550 -4.946 5.405 1.00 0.00 C ATOM 314 C LEU A 20 1.382 -6.271 6.140 1.00 0.00 C ATOM 315 O LEU A 20 0.964 -6.303 7.298 1.00 0.00 O ATOM 316 CB LEU A 20 0.247 -4.571 4.693 1.00 0.00 C ATOM 317 CG LEU A 20 -0.435 -3.304 5.214 1.00 0.00 C ATOM 318 CD1 LEU A 20 -1.291 -2.674 4.128 1.00 0.00 C ATOM 319 CD2 LEU A 20 -1.276 -3.622 6.441 1.00 0.00 C ATOM 0 H LEU A 20 2.368 -5.293 3.506 1.00 0.00 H new ATOM 0 HA LEU A 20 1.789 -4.176 6.139 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.455 -4.442 3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.451 -5.404 4.782 1.00 0.00 H new ATOM 0 HG LEU A 20 0.336 -2.588 5.500 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.768 -1.774 4.517 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.664 -2.413 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.056 -3.382 3.811 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.755 -2.711 6.800 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.040 -4.354 6.179 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.637 -4.029 7.225 1.00 0.00 H new ATOM 331 N GLY A 21 1.711 -7.366 5.461 1.00 0.00 N ATOM 332 CA GLY A 21 1.589 -8.679 6.064 1.00 0.00 C ATOM 333 C GLY A 21 0.204 -9.271 5.893 1.00 0.00 C ATOM 334 O GLY A 21 -0.246 -10.065 6.718 1.00 0.00 O ATOM 0 H GLY A 21 2.060 -7.366 4.503 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.324 -9.349 5.619 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.822 -8.610 7.127 1.00 0.00 H new ATOM 338 N ILE A 22 -0.474 -8.883 4.816 1.00 0.00 N ATOM 339 CA ILE A 22 -1.816 -9.380 4.538 1.00 0.00 C ATOM 340 C ILE A 22 -1.822 -10.285 3.311 1.00 0.00 C ATOM 341 O ILE A 22 -0.782 -10.528 2.702 1.00 0.00 O ATOM 342 CB ILE A 22 -2.807 -8.222 4.314 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.291 -7.283 3.223 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.037 -7.462 5.611 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.233 -6.138 2.916 1.00 0.00 C ATOM 0 H ILE A 22 -0.115 -8.226 4.123 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.130 -9.953 5.410 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.760 -8.638 3.987 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.327 -6.877 3.530 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.120 -7.857 2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.739 -6.647 5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.446 -8.138 6.361 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.091 -7.055 5.967 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.803 -5.513 2.133 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.190 -6.535 2.578 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.385 -5.541 3.815 1.00 0.00 H new ATOM 357 N SER A 23 -3.002 -10.783 2.954 1.00 0.00 N ATOM 358 CA SER A 23 -3.143 -11.662 1.799 1.00 0.00 C ATOM 359 C SER A 23 -3.349 -10.854 0.522 1.00 0.00 C ATOM 360 O SER A 23 -3.732 -9.684 0.570 1.00 0.00 O ATOM 361 CB SER A 23 -4.315 -12.624 2.003 1.00 0.00 C ATOM 362 OG SER A 23 -4.547 -13.399 0.840 1.00 0.00 O ATOM 0 H SER A 23 -3.874 -10.593 3.448 1.00 0.00 H new ATOM 0 HA SER A 23 -2.223 -12.238 1.698 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.107 -13.282 2.847 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.213 -12.060 2.253 1.00 0.00 H new ATOM 0 HG SER A 23 -5.300 -14.007 0.997 1.00 0.00 H new ATOM 368 N ASP A 24 -3.094 -11.485 -0.620 1.00 0.00 N ATOM 369 CA ASP A 24 -3.252 -10.824 -1.911 1.00 0.00 C ATOM 370 C ASP A 24 -4.699 -10.396 -2.129 1.00 0.00 C ATOM 371 O ASP A 24 -4.967 -9.391 -2.787 1.00 0.00 O ATOM 372 CB ASP A 24 -2.807 -11.755 -3.040 1.00 0.00 C ATOM 373 CG ASP A 24 -2.127 -11.009 -4.169 1.00 0.00 C ATOM 374 OD1 ASP A 24 -1.607 -9.900 -3.919 1.00 0.00 O ATOM 375 OD2 ASP A 24 -2.114 -11.530 -5.303 1.00 0.00 O ATOM 0 H ASP A 24 -2.777 -12.453 -0.678 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.625 -9.933 -1.915 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.124 -12.505 -2.641 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.674 -12.288 -3.431 1.00 0.00 H new ATOM 380 N ALA A 25 -5.630 -11.166 -1.574 1.00 0.00 N ATOM 381 CA ALA A 25 -7.049 -10.868 -1.709 1.00 0.00 C ATOM 382 C ALA A 25 -7.411 -9.573 -0.990 1.00 0.00 C ATOM 383 O ALA A 25 -8.145 -8.740 -1.521 1.00 0.00 O ATOM 384 CB ALA A 25 -7.883 -12.021 -1.171 1.00 0.00 C ATOM 0 H ALA A 25 -5.425 -12.002 -1.026 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.267 -10.737 -2.769 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.942 -11.785 -1.278 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.655 -12.928 -1.731 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.651 -12.177 -0.118 1.00 0.00 H new ATOM 390 N ALA A 26 -6.890 -9.409 0.223 1.00 0.00 N ATOM 391 CA ALA A 26 -7.158 -8.215 1.016 1.00 0.00 C ATOM 392 C ALA A 26 -6.736 -6.952 0.272 1.00 0.00 C ATOM 393 O ALA A 26 -7.324 -5.886 0.455 1.00 0.00 O ATOM 394 CB ALA A 26 -6.446 -8.303 2.357 1.00 0.00 C ATOM 0 H ALA A 26 -6.280 -10.088 0.677 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.233 -8.159 1.189 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.654 -7.405 2.939 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.801 -9.179 2.901 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.372 -8.388 2.194 1.00 0.00 H new ATOM 400 N VAL A 27 -5.713 -7.079 -0.566 1.00 0.00 N ATOM 401 CA VAL A 27 -5.213 -5.946 -1.337 1.00 0.00 C ATOM 402 C VAL A 27 -6.144 -5.616 -2.499 1.00 0.00 C ATOM 403 O VAL A 27 -6.630 -4.493 -2.615 1.00 0.00 O ATOM 404 CB VAL A 27 -3.800 -6.222 -1.887 1.00 0.00 C ATOM 405 CG1 VAL A 27 -3.231 -4.977 -2.552 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.882 -6.709 -0.775 1.00 0.00 C ATOM 0 H VAL A 27 -5.214 -7.954 -0.729 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.171 -5.095 -0.657 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.870 -7.006 -2.641 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.233 -5.192 -2.934 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.878 -4.677 -3.376 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.174 -4.169 -1.823 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.888 -6.899 -1.181 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.817 -5.948 0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.282 -7.629 -0.349 1.00 0.00 H new ATOM 416 N SER A 28 -6.387 -6.603 -3.354 1.00 0.00 N ATOM 417 CA SER A 28 -7.260 -6.414 -4.509 1.00 0.00 C ATOM 418 C SER A 28 -8.653 -5.965 -4.075 1.00 0.00 C ATOM 419 O SER A 28 -9.365 -5.304 -4.832 1.00 0.00 O ATOM 420 CB SER A 28 -7.358 -7.710 -5.316 1.00 0.00 C ATOM 421 OG SER A 28 -7.140 -8.843 -4.492 1.00 0.00 O ATOM 0 H SER A 28 -5.993 -7.540 -3.271 1.00 0.00 H new ATOM 0 HA SER A 28 -6.827 -5.634 -5.135 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.341 -7.779 -5.781 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.624 -7.696 -6.122 1.00 0.00 H new ATOM 0 HG SER A 28 -7.624 -8.731 -3.647 1.00 0.00 H new ATOM 427 N GLN A 29 -9.038 -6.328 -2.856 1.00 0.00 N ATOM 428 CA GLN A 29 -10.340 -5.962 -2.327 1.00 0.00 C ATOM 429 C GLN A 29 -10.390 -4.490 -1.918 1.00 0.00 C ATOM 430 O GLN A 29 -11.460 -3.919 -1.743 1.00 0.00 O ATOM 431 CB GLN A 29 -10.700 -6.847 -1.129 1.00 0.00 C ATOM 432 CG GLN A 29 -11.860 -7.796 -1.396 1.00 0.00 C ATOM 433 CD GLN A 29 -12.870 -7.818 -0.265 1.00 0.00 C ATOM 434 OE1 GLN A 29 -13.930 -7.210 -0.357 1.00 0.00 O ATOM 435 NE2 GLN A 29 -12.530 -8.521 0.813 1.00 0.00 N ATOM 0 H GLN A 29 -8.463 -6.877 -2.217 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.070 -6.117 -3.122 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.824 -7.429 -0.843 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.951 -6.210 -0.281 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.360 -7.501 -2.319 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.472 -8.803 -1.551 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.635 -9.010 0.842 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.164 -8.570 1.610 1.00 0.00 H new ATOM 444 N TRP A 30 -9.218 -3.879 -1.764 1.00 0.00 N ATOM 445 CA TRP A 30 -9.133 -2.474 -1.372 1.00 0.00 C ATOM 446 C TRP A 30 -9.962 -1.593 -2.304 1.00 0.00 C ATOM 447 O TRP A 30 -9.839 -1.674 -3.526 1.00 0.00 O ATOM 448 CB TRP A 30 -7.677 -2.006 -1.378 1.00 0.00 C ATOM 449 CG TRP A 30 -6.888 -2.485 -0.196 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.381 -3.018 0.960 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.462 -2.469 -0.055 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.349 -3.337 1.810 1.00 0.00 N ATOM 453 CE2 TRP A 30 -5.162 -3.009 1.210 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.410 -2.053 -0.876 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.856 -3.144 1.672 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -3.114 -2.186 -0.416 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.846 -2.727 0.847 1.00 0.00 C ATOM 0 H TRP A 30 -8.316 -4.333 -1.904 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.534 -2.384 -0.363 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -7.196 -2.355 -2.291 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.654 -0.917 -1.402 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.429 -3.167 1.175 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.450 -3.751 2.737 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.607 -1.635 -1.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.647 -3.562 2.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.293 -1.867 -1.042 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.822 -2.817 1.177 1.00 0.00 H new ATOM 468 N LYS A 31 -10.800 -0.751 -1.714 1.00 0.00 N ATOM 469 CA LYS A 31 -11.650 0.149 -2.486 1.00 0.00 C ATOM 470 C LYS A 31 -10.860 1.373 -2.946 1.00 0.00 C ATOM 471 O LYS A 31 -9.637 1.402 -2.846 1.00 0.00 O ATOM 472 CB LYS A 31 -12.850 0.584 -1.648 1.00 0.00 C ATOM 473 CG LYS A 31 -12.480 1.376 -0.407 1.00 0.00 C ATOM 474 CD LYS A 31 -13.330 2.621 -0.254 1.00 0.00 C ATOM 475 CE LYS A 31 -13.180 3.239 1.125 1.00 0.00 C ATOM 476 NZ LYS A 31 -13.880 4.549 1.230 1.00 0.00 N ATOM 0 H LYS A 31 -10.910 -0.672 -0.703 1.00 0.00 H new ATOM 0 HA LYS A 31 -12.006 -0.384 -3.368 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -13.514 1.187 -2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.411 -0.301 -1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -12.599 0.746 0.474 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -11.429 1.659 -0.457 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -13.046 3.351 -1.012 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -14.376 2.371 -0.428 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -13.578 2.554 1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -12.122 3.375 1.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -13.752 4.935 2.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -13.483 5.211 0.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -14.894 4.416 1.043 1.00 0.00 H new ATOM 490 N GLU A 32 -11.570 2.381 -3.450 1.00 0.00 N ATOM 491 CA GLU A 32 -10.930 3.606 -3.922 1.00 0.00 C ATOM 492 C GLU A 32 -9.927 4.130 -2.900 1.00 0.00 C ATOM 493 O GLU A 32 -8.925 4.748 -3.259 1.00 0.00 O ATOM 494 CB GLU A 32 -11.980 4.675 -4.217 1.00 0.00 C ATOM 495 CG GLU A 32 -12.150 4.975 -5.698 1.00 0.00 C ATOM 496 CD GLU A 32 -13.380 5.804 -5.991 1.00 0.00 C ATOM 497 OE1 GLU A 32 -14.450 5.505 -5.413 1.00 0.00 O ATOM 498 OE2 GLU A 32 -13.290 6.752 -6.799 1.00 0.00 O ATOM 0 H GLU A 32 -12.586 2.373 -3.542 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.393 3.371 -4.841 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.938 4.353 -3.809 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.705 5.594 -3.699 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.268 5.502 -6.061 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.210 4.037 -6.249 1.00 0.00 H new ATOM 505 N VAL A 33 -10.200 3.878 -1.625 1.00 0.00 N ATOM 506 CA VAL A 33 -9.327 4.317 -0.549 1.00 0.00 C ATOM 507 C VAL A 33 -8.977 3.159 0.379 1.00 0.00 C ATOM 508 O VAL A 33 -9.853 2.584 1.026 1.00 0.00 O ATOM 509 CB VAL A 33 -9.970 5.449 0.277 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.982 5.999 1.294 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.470 6.553 -0.639 1.00 0.00 C ATOM 0 H VAL A 33 -11.026 3.368 -1.312 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.417 4.695 -1.015 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.822 5.040 0.820 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.455 6.797 1.866 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.673 5.201 1.970 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -8.108 6.394 0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.921 7.345 -0.041 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.634 6.960 -1.209 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -11.214 6.148 -1.325 1.00 0.00 H new ATOM 521 N ILE A 34 -7.693 2.822 0.438 1.00 0.00 N ATOM 522 CA ILE A 34 -7.224 1.731 1.287 1.00 0.00 C ATOM 523 C ILE A 34 -7.716 1.893 2.723 1.00 0.00 C ATOM 524 O ILE A 34 -8.109 2.985 3.134 1.00 0.00 O ATOM 525 CB ILE A 34 -5.686 1.640 1.288 1.00 0.00 C ATOM 526 CG1 ILE A 34 -5.068 3.030 1.458 1.00 0.00 C ATOM 527 CG2 ILE A 34 -5.192 0.990 0.004 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.591 2.997 1.776 1.00 0.00 C ATOM 0 H ILE A 34 -6.957 3.289 -0.092 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.635 0.811 0.870 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.376 1.020 2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.222 3.602 0.543 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.592 3.557 2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.104 0.933 0.020 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.607 -0.015 -0.078 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.511 1.585 -0.851 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.219 4.016 1.883 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.431 2.453 2.707 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.056 2.498 0.968 1.00 0.00 H new ATOM 540 N PRO A 35 -7.701 0.802 3.509 1.00 0.00 N ATOM 541 CA PRO A 35 -8.150 0.827 4.905 1.00 0.00 C ATOM 542 C PRO A 35 -7.459 1.914 5.722 1.00 0.00 C ATOM 543 O PRO A 35 -6.437 2.461 5.310 1.00 0.00 O ATOM 544 CB PRO A 35 -7.770 -0.559 5.429 1.00 0.00 C ATOM 545 CG PRO A 35 -7.730 -1.423 4.216 1.00 0.00 C ATOM 546 CD PRO A 35 -7.251 -0.541 3.097 1.00 0.00 C ATOM 0 HA PRO A 35 -9.214 1.049 4.983 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.804 -0.540 5.934 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.501 -0.924 6.151 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -7.058 -2.269 4.361 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.716 -1.833 3.996 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -6.168 -0.586 2.985 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.683 -0.834 2.140 1.00 0.00 H new ATOM 554 N GLU A 36 -8.030 2.221 6.883 1.00 0.00 N ATOM 555 CA GLU A 36 -7.478 3.242 7.766 1.00 0.00 C ATOM 556 C GLU A 36 -6.202 2.751 8.443 1.00 0.00 C ATOM 557 O GLU A 36 -5.270 3.524 8.667 1.00 0.00 O ATOM 558 CB GLU A 36 -8.512 3.631 8.824 1.00 0.00 C ATOM 559 CG GLU A 36 -8.057 4.756 9.739 1.00 0.00 C ATOM 560 CD GLU A 36 -7.356 4.248 10.983 1.00 0.00 C ATOM 561 OE1 GLU A 36 -8.057 3.875 11.948 1.00 0.00 O ATOM 562 OE2 GLU A 36 -6.108 4.223 10.993 1.00 0.00 O ATOM 0 H GLU A 36 -8.877 1.775 7.235 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.230 4.115 7.163 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.434 3.931 8.325 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.747 2.755 9.429 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.384 5.415 9.191 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.921 5.353 10.031 1.00 0.00 H new ATOM 569 N LYS A 37 -6.167 1.464 8.772 1.00 0.00 N ATOM 570 CA LYS A 37 -5.007 0.872 9.429 1.00 0.00 C ATOM 571 C LYS A 37 -3.975 0.385 8.413 1.00 0.00 C ATOM 572 O LYS A 37 -2.806 0.191 8.752 1.00 0.00 O ATOM 573 CB LYS A 37 -5.442 -0.288 10.329 1.00 0.00 C ATOM 574 CG LYS A 37 -5.256 -0.012 11.812 1.00 0.00 C ATOM 575 CD LYS A 37 -3.919 -0.536 12.313 1.00 0.00 C ATOM 576 CE LYS A 37 -4.070 -1.281 13.632 1.00 0.00 C ATOM 577 NZ LYS A 37 -4.653 -2.638 13.441 1.00 0.00 N ATOM 0 H LYS A 37 -6.929 0.810 8.594 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.541 1.646 10.038 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.492 -0.510 10.138 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.874 -1.178 10.060 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.319 1.061 11.994 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.065 -0.479 12.374 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.485 -1.201 11.566 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.226 0.296 12.441 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.096 -1.369 14.113 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.706 -0.704 14.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.739 -3.112 14.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.594 -2.554 13.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.034 -3.198 12.821 1.00 0.00 H new ATOM 591 N ASP A 38 -4.406 0.191 7.172 1.00 0.00 N ATOM 592 CA ASP A 38 -3.508 -0.274 6.122 1.00 0.00 C ATOM 593 C ASP A 38 -2.670 0.879 5.581 1.00 0.00 C ATOM 594 O ASP A 38 -1.462 0.742 5.381 1.00 0.00 O ATOM 595 CB ASP A 38 -4.302 -0.921 4.985 1.00 0.00 C ATOM 596 CG ASP A 38 -4.735 -2.336 5.316 1.00 0.00 C ATOM 597 OD1 ASP A 38 -4.826 -2.663 6.517 1.00 0.00 O ATOM 598 OD2 ASP A 38 -4.985 -3.116 4.372 1.00 0.00 O ATOM 0 H ASP A 38 -5.367 0.348 6.869 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.840 -1.019 6.553 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -5.182 -0.315 4.769 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.694 -0.932 4.081 1.00 0.00 H new ATOM 603 N ALA A 39 -3.315 2.016 5.352 1.00 0.00 N ATOM 604 CA ALA A 39 -2.626 3.193 4.841 1.00 0.00 C ATOM 605 C ALA A 39 -1.606 3.708 5.850 1.00 0.00 C ATOM 606 O ALA A 39 -0.615 4.339 5.480 1.00 0.00 O ATOM 607 CB ALA A 39 -3.628 4.285 4.494 1.00 0.00 C ATOM 0 H ALA A 39 -4.314 2.148 5.512 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.092 2.908 3.935 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.098 5.158 4.114 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.317 3.918 3.733 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.188 4.562 5.387 1.00 0.00 H new ATOM 613 N TYR A 40 -1.855 3.435 7.129 1.00 0.00 N ATOM 614 CA TYR A 40 -0.957 3.871 8.189 1.00 0.00 C ATOM 615 C TYR A 40 0.339 3.062 8.175 1.00 0.00 C ATOM 616 O TYR A 40 1.418 3.597 8.431 1.00 0.00 O ATOM 617 CB TYR A 40 -1.644 3.736 9.550 1.00 0.00 C ATOM 618 CG TYR A 40 -0.755 4.097 10.716 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.444 5.422 10.995 1.00 0.00 C ATOM 620 CD2 TYR A 40 -0.225 3.112 11.539 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.370 5.756 12.059 1.00 0.00 C ATOM 622 CE2 TYR A 40 0.591 3.436 12.607 1.00 0.00 C ATOM 623 CZ TYR A 40 0.885 4.760 12.864 1.00 0.00 C ATOM 624 OH TYR A 40 1.697 5.089 13.924 1.00 0.00 O ATOM 0 H TYR A 40 -2.670 2.915 7.453 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.709 4.918 8.015 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.527 4.375 9.566 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.990 2.710 9.672 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.846 6.205 10.369 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -0.454 2.075 11.341 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.603 6.791 12.260 1.00 0.00 H new ATOM 0 HE2 TYR A 40 0.996 2.658 13.237 1.00 0.00 H new ATOM 0 HH TYR A 40 1.974 4.272 14.390 1.00 0.00 H new ATOM 634 N ARG A 41 0.223 1.773 7.874 1.00 0.00 N ATOM 635 CA ARG A 41 1.385 0.892 7.829 1.00 0.00 C ATOM 636 C ARG A 41 2.171 1.088 6.536 1.00 0.00 C ATOM 637 O ARG A 41 3.385 0.883 6.501 1.00 0.00 O ATOM 638 CB ARG A 41 0.946 -0.569 7.952 1.00 0.00 C ATOM 639 CG ARG A 41 0.553 -0.971 9.364 1.00 0.00 C ATOM 640 CD ARG A 41 0.694 -2.470 9.576 1.00 0.00 C ATOM 641 NE ARG A 41 2.024 -2.830 10.061 1.00 0.00 N ATOM 642 CZ ARG A 41 2.533 -4.059 9.987 1.00 0.00 C ATOM 643 NH1 ARG A 41 1.828 -5.045 9.447 1.00 0.00 N ATOM 644 NH2 ARG A 41 3.753 -4.300 10.450 1.00 0.00 N ATOM 0 H ARG A 41 -0.663 1.315 7.658 1.00 0.00 H new ATOM 0 HA ARG A 41 2.033 1.145 8.668 1.00 0.00 H new ATOM 0 HB2 ARG A 41 0.101 -0.743 7.286 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.757 -1.213 7.613 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.179 -0.440 10.082 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.477 -0.671 9.556 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.056 -2.807 10.291 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.497 -2.989 8.638 1.00 0.00 H new ATOM 0 HE ARG A 41 2.596 -2.098 10.481 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.891 -4.864 9.086 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.223 -5.984 9.393 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.300 -3.545 10.862 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.143 -5.241 10.394 1.00 0.00 H new ATOM 658 N LEU A 42 1.472 1.481 5.478 1.00 0.00 N ATOM 659 CA LEU A 42 2.105 1.700 4.182 1.00 0.00 C ATOM 660 C LEU A 42 3.071 2.879 4.233 1.00 0.00 C ATOM 661 O LEU A 42 4.087 2.892 3.537 1.00 0.00 O ATOM 662 CB LEU A 42 1.041 1.943 3.110 1.00 0.00 C ATOM 663 CG LEU A 42 0.260 0.699 2.683 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.789 1.058 1.642 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.207 -0.363 2.146 1.00 0.00 C ATOM 0 H LEU A 42 0.467 1.655 5.491 1.00 0.00 H new ATOM 0 HA LEU A 42 2.673 0.805 3.929 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.336 2.687 3.481 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.523 2.371 2.231 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.251 0.295 3.557 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.334 0.160 1.350 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.484 1.785 2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.301 1.486 0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.636 -1.242 1.846 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.745 0.031 1.284 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.920 -0.641 2.922 1.00 0.00 H new ATOM 677 N GLU A 43 2.747 3.870 5.056 1.00 0.00 N ATOM 678 CA GLU A 43 3.586 5.055 5.195 1.00 0.00 C ATOM 679 C GLU A 43 4.927 4.713 5.840 1.00 0.00 C ATOM 680 O GLU A 43 5.906 5.443 5.678 1.00 0.00 O ATOM 681 CB GLU A 43 2.867 6.119 6.023 1.00 0.00 C ATOM 682 CG GLU A 43 3.636 7.426 6.139 1.00 0.00 C ATOM 683 CD GLU A 43 2.853 8.500 6.868 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.257 8.190 7.920 1.00 0.00 O ATOM 685 OE2 GLU A 43 2.836 9.652 6.385 1.00 0.00 O ATOM 0 H GLU A 43 1.909 3.876 5.637 1.00 0.00 H new ATOM 0 HA GLU A 43 3.779 5.446 4.196 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.894 6.319 5.575 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.683 5.726 7.023 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.574 7.246 6.664 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.892 7.782 5.141 1.00 0.00 H new ATOM 692 N ILE A 44 4.970 3.605 6.574 1.00 0.00 N ATOM 693 CA ILE A 44 6.194 3.180 7.240 1.00 0.00 C ATOM 694 C ILE A 44 7.044 2.298 6.329 1.00 0.00 C ATOM 695 O ILE A 44 8.233 2.550 6.138 1.00 0.00 O ATOM 696 CB ILE A 44 5.888 2.412 8.540 1.00 0.00 C ATOM 697 CG1 ILE A 44 4.891 3.207 9.395 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.178 2.138 9.303 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.032 2.980 10.884 1.00 0.00 C ATOM 0 H ILE A 44 4.172 2.987 6.722 1.00 0.00 H new ATOM 0 HA ILE A 44 6.750 4.085 7.482 1.00 0.00 H new ATOM 0 HB ILE A 44 5.434 1.452 8.295 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.018 4.269 9.187 1.00 0.00 H new ATOM 0 HG13 ILE A 44 3.878 2.942 9.093 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.950 1.595 10.220 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.847 1.540 8.684 1.00 0.00 H new ATOM 0 HG23 ILE A 44 7.661 3.083 9.552 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.291 3.578 11.415 1.00 0.00 H new ATOM 0 HD12 ILE A 44 4.874 1.925 11.108 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.032 3.273 11.204 1.00 0.00 H new ATOM 711 N VAL A 45 6.425 1.262 5.774 1.00 0.00 N ATOM 712 CA VAL A 45 7.123 0.338 4.885 1.00 0.00 C ATOM 713 C VAL A 45 7.685 1.056 3.665 1.00 0.00 C ATOM 714 O VAL A 45 8.786 0.755 3.205 1.00 0.00 O ATOM 715 CB VAL A 45 6.194 -0.791 4.405 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.942 -1.790 5.524 1.00 0.00 C ATOM 717 CG2 VAL A 45 4.885 -0.223 3.874 1.00 0.00 C ATOM 0 H VAL A 45 5.441 1.040 5.924 1.00 0.00 H new ATOM 0 HA VAL A 45 7.942 -0.088 5.464 1.00 0.00 H new ATOM 0 HB VAL A 45 6.687 -1.317 3.588 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.283 -2.580 5.165 1.00 0.00 H new ATOM 0 HG12 VAL A 45 6.889 -2.225 5.844 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.473 -1.282 6.367 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.243 -1.038 3.540 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.382 0.334 4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.091 0.443 3.036 1.00 0.00 H new ATOM 727 N THR A 46 6.913 1.998 3.137 1.00 0.00 N ATOM 728 CA THR A 46 7.314 2.757 1.962 1.00 0.00 C ATOM 729 C THR A 46 8.292 3.883 2.309 1.00 0.00 C ATOM 730 O THR A 46 8.550 4.759 1.484 1.00 0.00 O ATOM 731 CB THR A 46 6.074 3.336 1.287 1.00 0.00 C ATOM 732 OG1 THR A 46 5.502 4.360 2.080 1.00 0.00 O ATOM 733 CG2 THR A 46 4.999 2.304 1.023 1.00 0.00 C ATOM 0 H THR A 46 5.999 2.255 3.509 1.00 0.00 H new ATOM 0 HA THR A 46 7.829 2.077 1.284 1.00 0.00 H new ATOM 0 HB THR A 46 6.422 3.726 0.331 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.737 4.001 2.577 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.146 2.782 0.542 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.394 1.526 0.370 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.682 1.860 1.966 1.00 0.00 H new ATOM 741 N ALA A 47 8.836 3.858 3.524 1.00 0.00 N ATOM 742 CA ALA A 47 9.783 4.880 3.953 1.00 0.00 C ATOM 743 C ALA A 47 9.141 6.262 3.944 1.00 0.00 C ATOM 744 O ALA A 47 9.814 7.269 3.720 1.00 0.00 O ATOM 745 CB ALA A 47 11.018 4.861 3.063 1.00 0.00 C ATOM 0 H ALA A 47 8.637 3.144 4.225 1.00 0.00 H new ATOM 0 HA ALA A 47 10.083 4.656 4.977 1.00 0.00 H new ATOM 0 HB1 ALA A 47 11.717 5.629 3.394 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.496 3.884 3.125 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.726 5.057 2.031 1.00 0.00 H new ATOM 751 N GLY A 48 7.837 6.304 4.192 1.00 0.00 N ATOM 752 CA GLY A 48 7.127 7.569 4.209 1.00 0.00 C ATOM 753 C GLY A 48 6.941 8.155 2.821 1.00 0.00 C ATOM 754 O GLY A 48 6.742 9.360 2.673 1.00 0.00 O ATOM 0 H GLY A 48 7.259 5.485 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.151 7.427 4.673 1.00 0.00 H new ATOM 0 HA3 GLY A 48 7.674 8.280 4.829 1.00 0.00 H new ATOM 758 N ALA A 49 7.004 7.301 1.803 1.00 0.00 N ATOM 759 CA ALA A 49 6.838 7.748 0.423 1.00 0.00 C ATOM 760 C ALA A 49 5.478 8.407 0.227 1.00 0.00 C ATOM 761 O ALA A 49 5.333 9.331 -0.573 1.00 0.00 O ATOM 762 CB ALA A 49 7.005 6.578 -0.534 1.00 0.00 C ATOM 0 H ALA A 49 7.168 6.300 1.907 1.00 0.00 H new ATOM 0 HA ALA A 49 7.608 8.488 0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.879 6.926 -1.559 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.001 6.151 -0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.255 5.818 -0.314 1.00 0.00 H new ATOM 768 N LEU A 50 4.485 7.927 0.969 1.00 0.00 N ATOM 769 CA LEU A 50 3.135 8.470 0.885 1.00 0.00 C ATOM 770 C LEU A 50 2.720 9.084 2.218 1.00 0.00 C ATOM 771 O LEU A 50 2.793 8.434 3.261 1.00 0.00 O ATOM 772 CB LEU A 50 2.145 7.373 0.483 1.00 0.00 C ATOM 773 CG LEU A 50 2.588 6.504 -0.694 1.00 0.00 C ATOM 774 CD1 LEU A 50 2.063 5.086 -0.537 1.00 0.00 C ATOM 775 CD2 LEU A 50 2.116 7.107 -2.009 1.00 0.00 C ATOM 0 H LEU A 50 4.591 7.162 1.636 1.00 0.00 H new ATOM 0 HA LEU A 50 3.126 9.250 0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.969 6.729 1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.192 7.838 0.233 1.00 0.00 H new ATOM 0 HG LEU A 50 3.677 6.467 -0.704 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.388 4.482 -1.384 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.450 4.655 0.386 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.974 5.103 -0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.440 6.475 -2.836 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.028 7.174 -2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.541 8.104 -2.126 1.00 0.00 H new ATOM 787 N LYS A 51 2.290 10.340 2.177 1.00 0.00 N ATOM 788 CA LYS A 51 1.870 11.041 3.384 1.00 0.00 C ATOM 789 C LYS A 51 0.451 10.646 3.781 1.00 0.00 C ATOM 790 O LYS A 51 -0.510 10.955 3.076 1.00 0.00 O ATOM 791 CB LYS A 51 1.949 12.555 3.172 1.00 0.00 C ATOM 792 CG LYS A 51 1.764 13.359 4.449 1.00 0.00 C ATOM 793 CD LYS A 51 2.631 14.609 4.451 1.00 0.00 C ATOM 794 CE LYS A 51 1.876 15.809 4.999 1.00 0.00 C ATOM 795 NZ LYS A 51 2.798 16.840 5.550 1.00 0.00 N ATOM 0 H LYS A 51 2.223 10.893 1.322 1.00 0.00 H new ATOM 0 HA LYS A 51 2.545 10.756 4.191 1.00 0.00 H new ATOM 0 HB2 LYS A 51 2.916 12.802 2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 51 1.187 12.853 2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.716 13.641 4.554 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.015 12.739 5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.523 14.433 5.052 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.967 14.822 3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.270 16.250 4.207 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.190 15.481 5.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.245 17.642 5.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.358 16.427 6.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.436 17.172 4.799 1.00 0.00 H new ATOM 809 N TYR A 52 0.327 9.965 4.915 1.00 0.00 N ATOM 810 CA TYR A 52 -0.975 9.530 5.406 1.00 0.00 C ATOM 811 C TYR A 52 -1.882 10.726 5.672 1.00 0.00 C ATOM 812 O TYR A 52 -1.574 11.579 6.505 1.00 0.00 O ATOM 813 CB TYR A 52 -0.813 8.705 6.685 1.00 0.00 C ATOM 814 CG TYR A 52 -2.093 8.050 7.148 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.116 8.802 7.713 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.281 6.680 7.021 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.288 8.208 8.137 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.451 6.078 7.444 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.449 6.846 8.000 1.00 0.00 C ATOM 820 OH TYR A 52 -5.612 6.251 8.422 1.00 0.00 O ATOM 0 H TYR A 52 1.112 9.702 5.511 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.436 8.909 4.638 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.060 7.935 6.518 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.437 9.351 7.479 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -2.992 9.869 7.822 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.500 6.075 6.585 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.074 8.807 8.573 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.582 5.011 7.339 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.244 6.201 7.675 1.00 0.00 H new ATOM 830 N GLN A 53 -3.001 10.784 4.958 1.00 0.00 N ATOM 831 CA GLN A 53 -3.953 11.878 5.116 1.00 0.00 C ATOM 832 C GLN A 53 -5.199 11.414 5.866 1.00 0.00 C ATOM 833 O GLN A 53 -5.976 10.606 5.359 1.00 0.00 O ATOM 834 CB GLN A 53 -4.348 12.440 3.748 1.00 0.00 C ATOM 835 CG GLN A 53 -3.157 12.805 2.876 1.00 0.00 C ATOM 836 CD GLN A 53 -3.344 14.128 2.158 1.00 0.00 C ATOM 837 OE1 GLN A 53 -3.917 15.071 2.706 1.00 0.00 O ATOM 838 NE2 GLN A 53 -2.861 14.207 0.924 1.00 0.00 N ATOM 0 H GLN A 53 -3.271 10.087 4.264 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.471 12.663 5.699 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.960 11.705 3.225 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.967 13.325 3.893 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.261 12.855 3.494 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.994 12.017 2.141 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.393 13.402 0.507 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.958 15.072 0.393 1.00 0.00 H new ATOM 847 N GLU A 54 -5.379 11.931 7.077 1.00 0.00 N ATOM 848 CA GLU A 54 -6.528 11.573 7.900 1.00 0.00 C ATOM 849 C GLU A 54 -7.840 11.978 7.230 1.00 0.00 C ATOM 850 O GLU A 54 -8.908 11.484 7.589 1.00 0.00 O ATOM 851 CB GLU A 54 -6.422 12.238 9.275 1.00 0.00 C ATOM 852 CG GLU A 54 -6.308 13.752 9.210 1.00 0.00 C ATOM 853 CD GLU A 54 -6.128 14.380 10.578 1.00 0.00 C ATOM 854 OE1 GLU A 54 -7.024 14.215 11.431 1.00 0.00 O ATOM 855 OE2 GLU A 54 -5.089 15.040 10.796 1.00 0.00 O ATOM 0 H GLU A 54 -4.743 12.600 7.510 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.526 10.490 8.020 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.298 11.973 9.866 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.552 11.838 9.797 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.464 14.023 8.576 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -7.203 14.161 8.741 1.00 0.00 H new ATOM 862 N ASN A 55 -7.755 12.879 6.252 1.00 0.00 N ATOM 863 CA ASN A 55 -8.937 13.348 5.535 1.00 0.00 C ATOM 864 C ASN A 55 -9.800 12.177 5.071 1.00 0.00 C ATOM 865 O ASN A 55 -11.030 12.246 5.107 1.00 0.00 O ATOM 866 CB ASN A 55 -8.524 14.196 4.330 1.00 0.00 C ATOM 867 CG ASN A 55 -7.882 15.507 4.739 1.00 0.00 C ATOM 868 OD1 ASN A 55 -7.539 15.707 5.904 1.00 0.00 O ATOM 869 ND2 ASN A 55 -7.715 16.409 3.778 1.00 0.00 N ATOM 0 H ASN A 55 -6.879 13.298 5.939 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.525 13.958 6.221 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -7.826 13.630 3.713 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.401 14.400 3.715 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -7.287 17.310 3.993 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -8.014 16.201 2.825 1.00 0.00 H new ATOM 876 N ALA A 56 -9.150 11.102 4.639 1.00 0.00 N ATOM 877 CA ALA A 56 -9.859 9.917 4.170 1.00 0.00 C ATOM 878 C ALA A 56 -9.944 8.853 5.262 1.00 0.00 C ATOM 879 O ALA A 56 -10.200 7.684 4.982 1.00 0.00 O ATOM 880 CB ALA A 56 -9.176 9.349 2.936 1.00 0.00 C ATOM 0 H ALA A 56 -8.133 11.027 4.604 1.00 0.00 H new ATOM 0 HA ALA A 56 -10.875 10.215 3.910 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.715 8.465 2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -9.173 10.098 2.145 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -8.150 9.076 3.181 1.00 0.00 H new ATOM 886 N TYR A 57 -9.721 9.265 6.507 1.00 0.00 N ATOM 887 CA TYR A 57 -9.773 8.346 7.638 1.00 0.00 C ATOM 888 C TYR A 57 -10.300 9.047 8.885 1.00 0.00 C ATOM 889 O TYR A 57 -9.950 8.691 10.008 1.00 0.00 O ATOM 890 CB TYR A 57 -8.383 7.771 7.919 1.00 0.00 C ATOM 891 CG TYR A 57 -7.667 7.285 6.678 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.102 6.153 6.000 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.558 7.960 6.185 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.450 5.706 4.867 1.00 0.00 C ATOM 895 CE2 TYR A 57 -5.901 7.520 5.050 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.352 6.393 4.395 1.00 0.00 C ATOM 897 OH TYR A 57 -5.701 5.951 3.267 1.00 0.00 O ATOM 0 H TYR A 57 -9.503 10.229 6.757 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.453 7.534 7.381 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.774 8.534 8.404 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -8.477 6.943 8.622 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.964 5.614 6.365 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.203 8.843 6.696 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.799 4.822 4.353 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.040 8.056 4.679 1.00 0.00 H new ATOM 0 HH TYR A 57 -6.354 5.795 2.553 1.00 0.00 H new ATOM 907 N ARG A 58 -11.150 10.048 8.679 1.00 0.00 N ATOM 908 CA ARG A 58 -11.730 10.801 9.785 1.00 0.00 C ATOM 909 C ARG A 58 -13.240 10.582 9.862 1.00 0.00 C ATOM 910 O ARG A 58 -13.880 10.219 8.872 1.00 0.00 O ATOM 911 CB ARG A 58 -11.430 12.291 9.630 1.00 0.00 C ATOM 912 CG ARG A 58 -12.000 12.899 8.356 1.00 0.00 C ATOM 913 CD ARG A 58 -13.290 13.655 8.624 1.00 0.00 C ATOM 914 NE ARG A 58 -13.130 15.095 8.432 1.00 0.00 N ATOM 915 CZ ARG A 58 -14.150 15.935 8.249 1.00 0.00 C ATOM 916 NH1 ARG A 58 -15.390 15.484 8.230 1.00 0.00 N ATOM 917 NH2 ARG A 58 -13.910 17.229 8.083 1.00 0.00 N ATOM 0 H ARG A 58 -11.453 10.357 7.755 1.00 0.00 H new ATOM 0 HA ARG A 58 -11.280 10.440 10.710 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -11.834 12.826 10.490 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.350 12.439 9.641 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -11.267 13.575 7.915 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -12.185 12.110 7.627 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -14.072 13.285 7.960 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -13.620 13.460 9.644 1.00 0.00 H new ATOM 0 HE ARG A 58 -12.185 15.479 8.438 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -15.573 14.488 8.356 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -16.166 16.131 8.090 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -12.951 17.576 8.096 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -14.685 17.877 7.943 1.00 0.00 H new ATOM 931 N GLN A 59 -13.800 10.806 11.044 1.00 0.00 N ATOM 932 CA GLN A 59 -15.240 10.635 11.250 1.00 0.00 C ATOM 933 C GLN A 59 -15.820 11.823 12.004 1.00 0.00 C ATOM 934 O GLN A 59 -15.120 12.777 12.327 1.00 0.00 O ATOM 935 CB GLN A 59 -15.510 9.341 12.020 1.00 0.00 C ATOM 936 CG GLN A 59 -14.680 9.200 13.286 1.00 0.00 C ATOM 937 CD GLN A 59 -13.730 8.022 13.231 1.00 0.00 C ATOM 938 OE1 GLN A 59 -13.900 7.030 13.937 1.00 0.00 O ATOM 939 NE2 GLN A 59 -12.700 8.127 12.390 1.00 0.00 N ATOM 0 H GLN A 59 -13.286 11.105 11.873 1.00 0.00 H new ATOM 0 HA GLN A 59 -15.724 10.577 10.275 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -16.567 9.298 12.282 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -15.309 8.491 11.367 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -14.110 10.115 13.446 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -15.346 9.086 14.142 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -12.591 8.965 11.819 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -12.022 7.369 12.317 1.00 0.00 H new ATOM 948 N ALA A 60 -17.120 11.758 12.283 1.00 0.00 N ATOM 949 CA ALA A 60 -17.800 12.829 13.000 1.00 0.00 C ATOM 950 C ALA A 60 -17.330 12.909 14.446 1.00 0.00 C ATOM 951 O ALA A 60 -16.760 13.914 14.868 1.00 0.00 O ATOM 952 CB ALA A 60 -19.310 12.622 12.946 1.00 0.00 C ATOM 0 H ALA A 60 -17.721 10.976 12.023 1.00 0.00 H new ATOM 0 HA ALA A 60 -17.552 13.772 12.513 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -19.807 13.428 13.485 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -19.640 12.622 11.907 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -19.563 11.667 13.407 1.00 0.00 H new ATOM 958 N ALA A 61 -17.570 11.845 15.203 1.00 0.00 N ATOM 959 CA ALA A 61 -17.170 11.795 16.604 1.00 0.00 C ATOM 960 C ALA A 61 -16.690 10.401 16.986 1.00 0.00 C ATOM 961 O ALA A 61 -16.300 9.638 16.076 1.00 0.00 O ATOM 962 CB ALA A 61 -18.330 12.219 17.499 1.00 0.00 C ATOM 963 OXT ALA A 61 -16.690 10.084 18.195 1.00 0.00 O ATOM 0 H ALA A 61 -18.041 11.004 14.869 1.00 0.00 H new ATOM 0 HA ALA A 61 -16.342 12.489 16.746 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -18.018 12.177 18.543 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -18.628 13.237 17.250 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -19.173 11.546 17.345 1.00 0.00 H new TER 969 ALA A 61