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 6 LYS NZ :NH3+ -164:sc= 0.66 (180deg=0) USER MOD Set 1.2: A 68 HIS : no HE2:sc= 0.799 K(o=1.5,f=-2.1) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.662 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.00879 USER MOD Single : A 1 MET CE :methyl 147:sc= -0.0282 (180deg=-0.886) USER MOD Single : A 1 MET N :NH3+ 164:sc= 1.19 (180deg=1.04) USER MOD Single : A 2 GLN : amide:sc= -0.422 K(o=-0.42,f=-3!) USER MOD Single : A 11 LYS NZ :NH3+ 152:sc= 1.17 (180deg=0.00906!) 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= 0.0343 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 25 ASN : amide:sc= -0.0464 X(o=-0.046,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 1.32 (180deg=1.16) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.122 X(o=-0.12,f=-0.095) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.809 K(o=-0.81,f=-5.8!) USER MOD Single : A 41 GLN : amide:sc= -1.35 K(o=-1.4,f=-6.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.0613 K(o=0.061,f=-4.4!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.168 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 15:sc= -0.0647 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.232 X(o=-0.23,f=-0.23) USER MOD Single : A 63 LYS NZ :NH3+ 170:sc= 1.24 (180deg=0.977) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.105 3.981 -1.557 1.00 9.67 N ATOM 2 CA MET A 1 -12.551 4.576 -0.320 1.00 10.38 C ATOM 3 C MET A 1 -11.187 5.163 -0.447 1.00 9.62 C ATOM 4 O MET A 1 -10.437 4.811 -1.356 1.00 9.62 O ATOM 5 CB MET A 1 -12.661 3.569 0.837 1.00 13.77 C ATOM 6 CG MET A 1 -11.637 2.449 0.646 1.00 16.29 C ATOM 7 SD MET A 1 -11.870 1.213 1.959 1.00 17.17 S ATOM 8 CE MET A 1 -10.420 0.232 1.475 1.00 16.11 C ATOM 0 H1 MET A 1 -13.913 3.372 -1.318 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.420 4.739 -2.196 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.372 3.413 -2.028 1.00 9.67 H new ATOM 0 HA MET A 1 -13.168 5.447 -0.099 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.489 4.073 1.788 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.667 3.152 0.874 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.761 1.987 -0.334 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.625 2.852 0.682 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.970 -0.214 2.362 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.727 -0.557 0.788 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.692 0.877 0.984 1.00 16.11 H new ATOM 20 N GLN A 2 -10.762 6.108 0.410 1.00 9.27 N ATOM 21 CA GLN A 2 -9.415 6.588 0.448 1.00 9.07 C ATOM 22 C GLN A 2 -8.775 5.905 1.608 1.00 8.72 C ATOM 23 O GLN A 2 -9.290 5.760 2.716 1.00 8.22 O ATOM 24 CB GLN A 2 -9.200 8.100 0.630 1.00 14.46 C ATOM 25 CG GLN A 2 -10.039 8.758 1.727 1.00 17.01 C ATOM 26 CD GLN A 2 -11.545 8.919 1.573 1.00 20.10 C ATOM 27 OE1 GLN A 2 -12.285 8.136 2.167 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.960 10.017 0.887 1.00 19.49 N ATOM 0 H GLN A 2 -11.372 6.551 1.096 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.994 6.374 -0.535 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -8.147 8.276 0.848 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.417 8.596 -0.316 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.871 8.190 2.642 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.627 9.754 1.890 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.278 10.615 0.421 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -12.954 10.242 0.838 1.00 19.49 H new ATOM 37 N ILE A 3 -7.569 5.379 1.329 1.00 5.87 N ATOM 38 CA ILE A 3 -6.728 4.878 2.372 1.00 5.07 C ATOM 39 C ILE A 3 -5.547 5.770 2.542 1.00 4.01 C ATOM 40 O ILE A 3 -5.157 6.496 1.629 1.00 4.61 O ATOM 41 CB ILE A 3 -6.418 3.423 2.178 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.716 3.307 0.815 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.665 2.523 2.158 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.949 2.019 0.518 1.00 10.83 C ATOM 0 H ILE A 3 -7.178 5.301 0.390 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.255 4.905 3.326 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.808 3.087 3.016 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.469 3.435 0.038 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.019 4.141 0.725 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.363 1.486 2.014 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.197 2.618 3.104 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.320 2.827 1.341 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.507 2.080 -0.477 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.160 1.887 1.258 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.632 1.171 0.561 1.00 10.83 H new ATOM 56 N PHE A 4 -4.938 5.735 3.741 1.00 4.55 N ATOM 57 CA PHE A 4 -3.767 6.517 3.990 1.00 4.68 C ATOM 58 C PHE A 4 -2.553 5.670 3.825 1.00 5.30 C ATOM 59 O PHE A 4 -2.548 4.552 4.338 1.00 5.58 O ATOM 60 CB PHE A 4 -3.943 7.155 5.378 1.00 4.83 C ATOM 61 CG PHE A 4 -5.009 8.196 5.354 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.898 9.221 4.444 1.00 8.34 C ATOM 63 CD2 PHE A 4 -6.131 8.171 6.149 1.00 6.69 C ATOM 64 CE1 PHE A 4 -5.846 10.209 4.316 1.00 10.61 C ATOM 65 CE2 PHE A 4 -7.074 9.166 6.042 1.00 9.10 C ATOM 66 CZ PHE A 4 -6.974 10.163 5.100 1.00 8.90 C ATOM 0 H PHE A 4 -5.252 5.171 4.531 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.630 7.328 3.275 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.197 6.385 6.107 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.002 7.600 5.700 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -4.030 9.251 3.803 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -6.272 7.369 6.858 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -5.706 11.012 3.607 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -7.917 9.165 6.717 1.00 9.10 H new ATOM 0 HZ PHE A 4 -7.762 10.892 4.979 1.00 8.90 H new ATOM 76 N VAL A 5 -1.439 6.047 3.171 1.00 4.44 N ATOM 77 CA VAL A 5 -0.271 5.224 3.240 1.00 3.87 C ATOM 78 C VAL A 5 0.656 6.176 3.913 1.00 4.93 C ATOM 79 O VAL A 5 0.846 7.246 3.336 1.00 6.84 O ATOM 80 CB VAL A 5 0.408 4.807 1.969 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.720 4.071 2.286 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.516 3.847 1.202 1.00 9.13 C ATOM 0 H VAL A 5 -1.346 6.894 2.611 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.535 4.268 3.693 1.00 3.87 H new ATOM 0 HB VAL A 5 0.623 5.694 1.373 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.204 3.773 1.356 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.383 4.732 2.844 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.505 3.185 2.883 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.031 3.538 0.276 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.719 2.969 1.816 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.454 4.352 0.970 1.00 9.13 H new ATOM 92 N LYS A 6 1.193 5.785 5.083 1.00 6.04 N ATOM 93 CA LYS A 6 2.144 6.573 5.804 1.00 6.12 C ATOM 94 C LYS A 6 3.505 6.005 5.595 1.00 6.57 C ATOM 95 O LYS A 6 3.718 4.805 5.761 1.00 5.76 O ATOM 96 CB LYS A 6 1.777 6.418 7.289 1.00 7.45 C ATOM 97 CG LYS A 6 2.554 7.199 8.351 1.00 11.12 C ATOM 98 CD LYS A 6 2.135 6.753 9.753 1.00 14.54 C ATOM 99 CE LYS A 6 2.820 7.483 10.911 1.00 18.84 C ATOM 100 NZ LYS A 6 4.236 7.064 11.001 1.00 20.55 N ATOM 0 H LYS A 6 0.961 4.902 5.538 1.00 6.04 H new ATOM 0 HA LYS A 6 2.134 7.614 5.480 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.726 6.685 7.393 1.00 7.45 H new ATOM 0 HB3 LYS A 6 1.863 5.360 7.536 1.00 7.45 H new ATOM 0 HG2 LYS A 6 3.624 7.042 8.217 1.00 11.12 H new ATOM 0 HG3 LYS A 6 2.372 8.267 8.232 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.057 6.885 9.850 1.00 14.54 H new ATOM 0 HD3 LYS A 6 2.335 5.686 9.850 1.00 14.54 H new ATOM 0 HE2 LYS A 6 2.759 8.561 10.760 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.306 7.263 11.847 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 4.621 7.339 11.927 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 4.300 6.032 10.892 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 4.783 7.526 10.247 1.00 20.55 H new ATOM 114 N THR A 7 4.524 6.789 5.199 1.00 7.41 N ATOM 115 CA THR A 7 5.764 6.191 4.811 1.00 7.48 C ATOM 116 C THR A 7 6.756 6.163 5.922 1.00 8.75 C ATOM 117 O THR A 7 6.494 6.514 7.072 1.00 8.58 O ATOM 118 CB THR A 7 6.453 6.743 3.598 1.00 9.61 C ATOM 119 OG1 THR A 7 6.826 8.107 3.719 1.00 11.78 O ATOM 120 CG2 THR A 7 5.460 6.520 2.444 1.00 9.17 C ATOM 0 H THR A 7 4.494 7.807 5.148 1.00 7.41 H new ATOM 0 HA THR A 7 5.427 5.191 4.539 1.00 7.48 H new ATOM 0 HB THR A 7 7.404 6.236 3.436 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.270 8.399 2.896 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.890 6.898 1.516 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.255 5.454 2.341 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.531 7.049 2.656 1.00 9.17 H new ATOM 128 N LEU A 8 7.959 5.579 5.774 1.00 9.84 N ATOM 129 CA LEU A 8 8.908 5.399 6.828 1.00 14.15 C ATOM 130 C LEU A 8 9.678 6.651 7.077 1.00 17.37 C ATOM 131 O LEU A 8 10.046 6.946 8.213 1.00 17.01 O ATOM 132 CB LEU A 8 9.875 4.286 6.390 1.00 16.63 C ATOM 133 CG LEU A 8 11.039 4.011 7.356 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.620 3.424 8.715 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.920 3.067 6.519 1.00 19.31 C ATOM 0 H LEU A 8 8.284 5.216 4.878 1.00 9.84 H new ATOM 0 HA LEU A 8 8.389 5.138 7.750 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.307 3.365 6.259 1.00 16.63 H new ATOM 0 HB3 LEU A 8 10.287 4.548 5.415 1.00 16.63 H new ATOM 0 HG LEU A 8 11.548 4.920 7.678 1.00 18.88 H new ATOM 0 HD11 LEU A 8 11.505 3.263 9.330 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.949 4.119 9.220 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.109 2.474 8.559 1.00 18.59 H new ATOM 0 HD21 LEU A 8 12.802 2.786 7.095 1.00 19.31 H new ATOM 0 HD22 LEU A 8 11.353 2.172 6.263 1.00 19.31 H new ATOM 0 HD23 LEU A 8 12.230 3.574 5.605 1.00 19.31 H new ATOM 147 N THR A 9 9.904 7.495 6.055 1.00 18.33 N ATOM 148 CA THR A 9 10.297 8.851 6.284 1.00 19.24 C ATOM 149 C THR A 9 9.307 9.783 6.894 1.00 19.48 C ATOM 150 O THR A 9 9.409 10.131 8.069 1.00 23.14 O ATOM 151 CB THR A 9 10.867 9.506 5.061 1.00 18.97 C ATOM 152 OG1 THR A 9 10.012 9.384 3.934 1.00 20.24 O ATOM 153 CG2 THR A 9 12.164 8.790 4.648 1.00 19.70 C ATOM 0 H THR A 9 9.815 7.240 5.072 1.00 18.33 H new ATOM 0 HA THR A 9 11.055 8.696 7.052 1.00 19.24 H new ATOM 0 HB THR A 9 11.014 10.554 5.323 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.423 9.826 3.162 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.576 9.268 3.759 1.00 19.70 H new ATOM 0 HG22 THR A 9 12.888 8.850 5.461 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.949 7.744 4.431 1.00 19.70 H new ATOM 161 N GLY A 10 8.238 10.165 6.172 1.00 19.43 N ATOM 162 CA GLY A 10 7.186 10.958 6.729 1.00 18.74 C ATOM 163 C GLY A 10 6.283 11.510 5.680 1.00 17.62 C ATOM 164 O GLY A 10 5.748 12.596 5.896 1.00 19.74 O ATOM 0 H GLY A 10 8.102 9.921 5.191 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.605 10.352 7.424 1.00 18.74 H new ATOM 0 HA3 GLY A 10 7.616 11.778 7.304 1.00 18.74 H new ATOM 168 N LYS A 11 5.966 10.751 4.616 1.00 13.56 N ATOM 169 CA LYS A 11 4.976 11.134 3.658 1.00 11.91 C ATOM 170 C LYS A 11 3.683 10.443 3.926 1.00 10.18 C ATOM 171 O LYS A 11 3.653 9.219 4.037 1.00 9.10 O ATOM 172 CB LYS A 11 5.408 10.906 2.200 1.00 13.43 C ATOM 173 CG LYS A 11 4.510 11.550 1.142 1.00 16.69 C ATOM 174 CD LYS A 11 4.945 11.111 -0.257 1.00 17.92 C ATOM 175 CE LYS A 11 4.363 11.891 -1.437 1.00 20.81 C ATOM 176 NZ LYS A 11 5.238 11.638 -2.604 1.00 21.93 N ATOM 0 H LYS A 11 6.406 9.853 4.417 1.00 13.56 H new ATOM 0 HA LYS A 11 4.847 12.210 3.778 1.00 11.91 H new ATOM 0 HB2 LYS A 11 6.421 11.289 2.075 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.448 9.833 2.014 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.472 11.266 1.314 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.561 12.636 1.223 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.032 11.175 -0.310 1.00 17.92 H new ATOM 0 HD3 LYS A 11 4.681 10.061 -0.381 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.342 11.570 -1.645 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.322 12.957 -1.211 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.683 11.722 -3.479 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.011 12.334 -2.616 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.636 10.680 -2.538 1.00 21.93 H new ATOM 190 N THR A 12 2.528 11.131 3.944 1.00 9.63 N ATOM 191 CA THR A 12 1.280 10.439 4.050 1.00 9.85 C ATOM 192 C THR A 12 0.644 10.657 2.720 1.00 11.66 C ATOM 193 O THR A 12 0.151 11.740 2.409 1.00 12.33 O ATOM 194 CB THR A 12 0.331 10.856 5.134 1.00 10.85 C ATOM 195 OG1 THR A 12 0.872 10.745 6.442 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.901 9.938 5.057 1.00 9.63 C ATOM 0 H THR A 12 2.456 12.147 3.886 1.00 9.63 H new ATOM 0 HA THR A 12 1.493 9.407 4.327 1.00 9.85 H new ATOM 0 HB THR A 12 0.096 11.908 4.970 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.204 11.034 7.098 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.612 10.217 5.835 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.373 10.043 4.080 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.593 8.903 5.202 1.00 9.63 H new ATOM 204 N ILE A 13 0.563 9.532 1.987 1.00 10.42 N ATOM 205 CA ILE A 13 0.002 9.577 0.673 1.00 11.84 C ATOM 206 C ILE A 13 -1.435 9.187 0.716 1.00 10.55 C ATOM 207 O ILE A 13 -1.839 8.323 1.493 1.00 11.92 O ATOM 208 CB ILE A 13 0.702 8.565 -0.185 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.198 8.762 -0.480 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.080 8.447 -1.587 1.00 17.08 C ATOM 211 CD1 ILE A 13 3.111 7.537 -0.443 1.00 16.46 C ATOM 0 H ILE A 13 0.878 8.612 2.295 1.00 10.42 H new ATOM 0 HA ILE A 13 0.112 10.588 0.280 1.00 11.84 H new ATOM 0 HB ILE A 13 0.579 7.691 0.455 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.285 9.212 -1.469 1.00 14.87 H new ATOM 0 HG13 ILE A 13 2.585 9.487 0.236 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.625 7.701 -2.165 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.964 8.145 -1.498 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.137 9.411 -2.093 1.00 17.08 H new ATOM 0 HD11 ILE A 13 4.133 7.838 -0.671 1.00 16.46 H new ATOM 0 HD12 ILE A 13 3.078 7.089 0.550 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.774 6.809 -1.181 1.00 16.46 H new ATOM 223 N THR A 14 -2.275 9.795 -0.140 1.00 9.39 N ATOM 224 CA THR A 14 -3.671 9.498 -0.227 1.00 9.63 C ATOM 225 C THR A 14 -4.040 8.717 -1.441 1.00 11.20 C ATOM 226 O THR A 14 -3.821 9.184 -2.558 1.00 11.63 O ATOM 227 CB THR A 14 -4.556 10.706 -0.317 1.00 10.38 C ATOM 228 OG1 THR A 14 -4.521 11.464 0.883 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.002 10.182 -0.286 1.00 11.66 C ATOM 0 H THR A 14 -1.973 10.517 -0.793 1.00 9.39 H new ATOM 0 HA THR A 14 -3.829 8.943 0.698 1.00 9.63 H new ATOM 0 HB THR A 14 -4.249 11.283 -1.189 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.106 12.245 0.794 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.695 11.021 -0.349 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.165 9.513 -1.131 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.173 9.640 0.644 1.00 11.66 H new ATOM 237 N LEU A 15 -4.462 7.450 -1.275 1.00 8.29 N ATOM 238 CA LEU A 15 -4.760 6.532 -2.330 1.00 9.03 C ATOM 239 C LEU A 15 -6.227 6.269 -2.351 1.00 8.59 C ATOM 240 O LEU A 15 -6.858 5.974 -1.338 1.00 7.79 O ATOM 241 CB LEU A 15 -4.113 5.146 -2.176 1.00 11.08 C ATOM 242 CG LEU A 15 -2.585 4.972 -2.140 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.204 3.498 -1.924 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.985 5.597 -3.411 1.00 15.88 C ATOM 0 H LEU A 15 -4.603 7.044 -0.350 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.372 7.008 -3.230 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.503 4.715 -1.254 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.483 4.531 -2.996 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.158 5.500 -1.287 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.118 3.402 -1.902 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.618 3.150 -0.978 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.605 2.895 -2.739 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.901 5.480 -3.397 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.393 5.097 -4.290 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.235 6.657 -3.448 1.00 15.88 H new ATOM 256 N GLU A 16 -6.857 6.384 -3.534 1.00 11.04 N ATOM 257 CA GLU A 16 -8.234 6.028 -3.683 1.00 11.50 C ATOM 258 C GLU A 16 -8.337 4.650 -4.238 1.00 10.13 C ATOM 259 O GLU A 16 -7.649 4.307 -5.198 1.00 9.83 O ATOM 260 CB GLU A 16 -8.872 7.002 -4.688 1.00 17.22 C ATOM 261 CG GLU A 16 -10.328 6.764 -5.095 1.00 23.33 C ATOM 262 CD GLU A 16 -10.855 7.976 -5.850 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.901 9.087 -5.257 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.379 7.761 -6.976 1.00 28.90 O ATOM 0 H GLU A 16 -6.413 6.723 -4.387 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.736 6.073 -2.717 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.802 8.006 -4.270 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.266 6.991 -5.594 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.400 5.874 -5.721 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -10.938 6.581 -4.210 1.00 23.33 H new ATOM 271 N VAL A 17 -9.170 3.759 -3.671 1.00 8.99 N ATOM 272 CA VAL A 17 -9.194 2.356 -3.948 1.00 8.85 C ATOM 273 C VAL A 17 -10.510 1.722 -3.653 1.00 8.04 C ATOM 274 O VAL A 17 -11.319 2.237 -2.883 1.00 8.99 O ATOM 275 CB VAL A 17 -8.201 1.743 -3.005 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.757 1.999 -3.470 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.433 2.043 -1.515 1.00 10.54 C ATOM 0 H VAL A 17 -9.867 4.034 -2.979 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.982 2.204 -5.006 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.377 0.669 -3.058 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.062 1.542 -2.766 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.611 1.564 -4.459 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.574 3.073 -3.516 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.661 1.554 -0.921 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.390 3.120 -1.350 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.412 1.669 -1.217 1.00 10.54 H new ATOM 287 N GLU A 18 -10.712 0.518 -4.217 1.00 7.29 N ATOM 288 CA GLU A 18 -11.864 -0.311 -4.044 1.00 7.08 C ATOM 289 C GLU A 18 -11.607 -1.275 -2.937 1.00 6.45 C ATOM 290 O GLU A 18 -10.456 -1.574 -2.625 1.00 5.28 O ATOM 291 CB GLU A 18 -12.152 -1.243 -5.233 1.00 10.28 C ATOM 292 CG GLU A 18 -12.562 -0.633 -6.575 1.00 12.65 C ATOM 293 CD GLU A 18 -13.845 0.185 -6.620 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.881 -0.529 -6.686 1.00 18.17 O ATOM 295 OE2 GLU A 18 -13.774 1.439 -6.522 1.00 14.33 O ATOM 0 H GLU A 18 -10.021 0.095 -4.837 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.685 0.388 -3.887 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.258 -1.843 -5.404 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.943 -1.929 -4.929 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.746 0.004 -6.916 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.656 -1.444 -7.297 1.00 12.65 H new ATOM 302 N PRO A 19 -12.555 -1.803 -2.220 1.00 7.24 N ATOM 303 CA PRO A 19 -12.286 -2.856 -1.284 1.00 7.07 C ATOM 304 C PRO A 19 -11.723 -4.110 -1.858 1.00 6.65 C ATOM 305 O PRO A 19 -11.089 -4.941 -1.211 1.00 6.37 O ATOM 306 CB PRO A 19 -13.596 -3.107 -0.541 1.00 7.61 C ATOM 307 CG PRO A 19 -14.266 -1.724 -0.532 1.00 8.16 C ATOM 308 CD PRO A 19 -13.709 -1.031 -1.786 1.00 7.49 C ATOM 0 HA PRO A 19 -11.484 -2.529 -0.622 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -14.211 -3.849 -1.050 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.421 -3.476 0.470 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.352 -1.807 -0.571 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.021 -1.168 0.373 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.464 -0.990 -2.572 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.424 -0.003 -1.564 1.00 7.49 H new ATOM 316 N SER A 20 -12.030 -4.336 -3.148 1.00 6.80 N ATOM 317 CA SER A 20 -11.657 -5.483 -3.916 1.00 6.28 C ATOM 318 C SER A 20 -10.280 -5.435 -4.481 1.00 8.45 C ATOM 319 O SER A 20 -9.748 -6.459 -4.906 1.00 7.26 O ATOM 320 CB SER A 20 -12.634 -5.666 -5.089 1.00 8.57 C ATOM 321 OG SER A 20 -12.811 -4.457 -5.813 1.00 11.13 O ATOM 0 H SER A 20 -12.578 -3.669 -3.692 1.00 6.80 H new ATOM 0 HA SER A 20 -11.690 -6.315 -3.212 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.259 -6.440 -5.758 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.597 -6.009 -4.711 1.00 8.57 H new ATOM 0 HG SER A 20 -13.436 -4.607 -6.553 1.00 11.13 H new ATOM 327 N ASP A 21 -9.654 -4.245 -4.525 1.00 7.50 N ATOM 328 CA ASP A 21 -8.268 -4.113 -4.853 1.00 7.70 C ATOM 329 C ASP A 21 -7.368 -4.828 -3.905 1.00 7.08 C ATOM 330 O ASP A 21 -7.658 -5.012 -2.724 1.00 8.11 O ATOM 331 CB ASP A 21 -7.823 -2.646 -4.973 1.00 11.00 C ATOM 332 CG ASP A 21 -8.433 -1.746 -6.039 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.776 -2.151 -7.182 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.620 -0.563 -5.649 1.00 18.03 O ATOM 0 H ASP A 21 -10.119 -3.358 -4.329 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.174 -4.587 -5.830 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.005 -2.173 -4.008 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.744 -2.647 -5.129 1.00 11.00 H new ATOM 339 N THR A 22 -6.273 -5.426 -4.410 1.00 5.37 N ATOM 340 CA THR A 22 -5.346 -6.225 -3.671 1.00 6.01 C ATOM 341 C THR A 22 -4.168 -5.397 -3.287 1.00 8.01 C ATOM 342 O THR A 22 -4.022 -4.297 -3.816 1.00 8.11 O ATOM 343 CB THR A 22 -4.875 -7.476 -4.352 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.194 -7.208 -5.569 1.00 10.22 O ATOM 345 CG2 THR A 22 -6.080 -8.311 -4.817 1.00 9.65 C ATOM 0 H THR A 22 -6.021 -5.346 -5.395 1.00 5.37 H new ATOM 0 HA THR A 22 -5.903 -6.568 -2.799 1.00 6.01 H new ATOM 0 HB THR A 22 -4.236 -7.972 -3.622 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.905 -8.052 -5.975 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.727 -9.217 -5.310 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.690 -8.581 -3.955 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.679 -7.727 -5.516 1.00 9.65 H new ATOM 353 N ILE A 23 -3.448 -5.854 -2.247 1.00 8.32 N ATOM 354 CA ILE A 23 -2.191 -5.381 -1.757 1.00 9.92 C ATOM 355 C ILE A 23 -1.165 -5.323 -2.836 1.00 10.01 C ATOM 356 O ILE A 23 -0.547 -4.267 -2.958 1.00 8.71 O ATOM 357 CB ILE A 23 -1.685 -6.233 -0.630 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.799 -6.469 0.403 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.453 -5.593 0.032 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.579 -5.217 0.802 1.00 12.30 C ATOM 0 H ILE A 23 -3.786 -6.640 -1.692 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.363 -4.371 -1.386 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.382 -7.197 -1.038 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.498 -7.203 0.001 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.358 -6.906 1.299 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.105 -6.230 0.846 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.341 -5.482 -0.707 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.720 -4.613 0.427 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.342 -5.482 1.534 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.897 -4.487 1.237 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.055 -4.788 -0.080 1.00 12.30 H new ATOM 372 N GLU A 24 -1.024 -6.372 -3.667 1.00 9.54 N ATOM 373 CA GLU A 24 -0.360 -6.280 -4.929 1.00 11.81 C ATOM 374 C GLU A 24 -0.736 -5.104 -5.764 1.00 11.14 C ATOM 375 O GLU A 24 0.121 -4.268 -6.044 1.00 10.62 O ATOM 376 CB GLU A 24 -0.463 -7.577 -5.748 1.00 19.24 C ATOM 377 CG GLU A 24 0.335 -7.578 -7.054 1.00 27.76 C ATOM 378 CD GLU A 24 0.043 -8.750 -7.980 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.057 -8.717 -8.593 1.00 34.80 O ATOM 380 OE2 GLU A 24 0.810 -9.745 -8.080 1.00 36.51 O ATOM 0 H GLU A 24 -1.380 -7.304 -3.456 1.00 9.54 H new ATOM 0 HA GLU A 24 0.682 -6.122 -4.650 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.122 -8.408 -5.130 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.512 -7.761 -5.980 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.130 -6.651 -7.589 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.398 -7.579 -6.814 1.00 27.76 H new ATOM 387 N ASN A 25 -2.028 -4.893 -6.075 1.00 9.43 N ATOM 388 CA ASN A 25 -2.668 -3.803 -6.743 1.00 10.96 C ATOM 389 C ASN A 25 -2.378 -2.486 -6.110 1.00 9.68 C ATOM 390 O ASN A 25 -2.237 -1.489 -6.817 1.00 9.33 O ATOM 391 CB ASN A 25 -4.193 -3.942 -6.885 1.00 16.78 C ATOM 392 CG ASN A 25 -4.728 -3.075 -8.016 1.00 22.31 C ATOM 393 OD1 ASN A 25 -5.402 -2.053 -7.895 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.315 -3.534 -9.228 1.00 24.70 N ATOM 0 H ASN A 25 -2.721 -5.596 -5.816 1.00 9.43 H new ATOM 0 HA ASN A 25 -2.232 -3.842 -7.741 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -4.449 -4.985 -7.072 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.674 -3.659 -5.949 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.563 -3.026 -10.077 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.757 -4.386 -9.288 1.00 24.70 H new ATOM 401 N VAL A 26 -2.226 -2.373 -4.779 1.00 6.52 N ATOM 402 CA VAL A 26 -1.902 -1.145 -4.121 1.00 5.53 C ATOM 403 C VAL A 26 -0.439 -0.882 -4.223 1.00 4.42 C ATOM 404 O VAL A 26 -0.039 0.263 -4.433 1.00 3.40 O ATOM 405 CB VAL A 26 -2.497 -1.104 -2.745 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.647 -0.217 -1.820 1.00 7.25 C ATOM 407 CG2 VAL A 26 -4.016 -0.862 -2.754 1.00 8.12 C ATOM 0 H VAL A 26 -2.332 -3.161 -4.140 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.366 -0.297 -4.625 1.00 5.53 H new ATOM 0 HB VAL A 26 -2.444 -2.095 -2.294 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.092 -0.197 -0.825 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.636 -0.620 -1.758 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.610 0.796 -2.221 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.387 -0.843 -1.729 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.230 0.092 -3.235 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.509 -1.664 -3.304 1.00 8.12 H new ATOM 417 N LYS A 27 0.386 -1.944 -4.217 1.00 2.64 N ATOM 418 CA LYS A 27 1.809 -1.847 -4.310 1.00 4.14 C ATOM 419 C LYS A 27 2.244 -1.345 -5.645 1.00 5.58 C ATOM 420 O LYS A 27 3.177 -0.547 -5.699 1.00 4.11 O ATOM 421 CB LYS A 27 2.544 -3.129 -3.885 1.00 3.97 C ATOM 422 CG LYS A 27 2.529 -3.478 -2.395 1.00 7.45 C ATOM 423 CD LYS A 27 2.942 -4.892 -1.982 1.00 9.02 C ATOM 424 CE LYS A 27 4.255 -5.391 -2.587 1.00 12.90 C ATOM 425 NZ LYS A 27 4.621 -6.736 -2.089 1.00 15.47 N ATOM 0 H LYS A 27 0.050 -2.904 -4.145 1.00 2.64 H new ATOM 0 HA LYS A 27 2.108 -1.099 -3.576 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.110 -3.965 -4.433 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.583 -3.045 -4.203 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.185 -2.776 -1.881 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.520 -3.303 -2.022 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.025 -4.926 -0.896 1.00 9.02 H new ATOM 0 HD3 LYS A 27 2.146 -5.582 -2.262 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.166 -5.419 -3.673 1.00 12.90 H new ATOM 0 HE3 LYS A 27 5.053 -4.688 -2.350 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.655 -6.845 -2.112 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.283 -6.848 -1.112 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.183 -7.461 -2.692 1.00 15.47 H new ATOM 439 N ALA A 28 1.537 -1.725 -6.725 1.00 6.61 N ATOM 440 CA ALA A 28 1.512 -1.249 -8.073 1.00 7.74 C ATOM 441 C ALA A 28 1.070 0.153 -8.314 1.00 9.17 C ATOM 442 O ALA A 28 1.534 0.893 -9.180 1.00 11.45 O ATOM 443 CB ALA A 28 0.762 -2.296 -8.914 1.00 7.68 C ATOM 0 H ALA A 28 0.875 -2.495 -6.626 1.00 6.61 H new ATOM 0 HA ALA A 28 2.550 -1.151 -8.390 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.722 -1.968 -9.953 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.284 -3.251 -8.855 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.252 -2.412 -8.531 1.00 7.68 H new ATOM 449 N LYS A 29 0.090 0.667 -7.550 1.00 8.96 N ATOM 450 CA LYS A 29 -0.289 2.046 -7.531 1.00 7.90 C ATOM 451 C LYS A 29 0.812 2.906 -7.011 1.00 6.92 C ATOM 452 O LYS A 29 1.062 3.945 -7.620 1.00 6.87 O ATOM 453 CB LYS A 29 -1.617 2.336 -6.812 1.00 10.28 C ATOM 454 CG LYS A 29 -2.289 3.679 -7.105 1.00 14.94 C ATOM 455 CD LYS A 29 -3.711 3.786 -6.551 1.00 19.69 C ATOM 456 CE LYS A 29 -4.797 3.727 -7.627 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.921 2.339 -8.127 1.00 24.98 N ATOM 0 H LYS A 29 -0.465 0.093 -6.915 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.471 2.304 -8.574 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -2.320 1.543 -7.067 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.441 2.273 -5.738 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.682 4.479 -6.682 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.315 3.835 -8.183 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.875 2.979 -5.837 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.808 4.722 -6.001 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -5.749 4.064 -7.217 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.548 4.400 -8.448 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.659 2.298 -8.859 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.014 2.034 -8.533 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.178 1.708 -7.341 1.00 24.98 H new ATOM 471 N ILE A 30 1.391 2.556 -5.849 1.00 4.57 N ATOM 472 CA ILE A 30 2.573 3.095 -5.252 1.00 5.58 C ATOM 473 C ILE A 30 3.714 3.064 -6.209 1.00 7.26 C ATOM 474 O ILE A 30 4.309 4.138 -6.286 1.00 9.46 O ATOM 475 CB ILE A 30 3.025 2.556 -3.927 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.862 2.462 -2.925 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.080 3.495 -3.318 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.169 1.534 -1.751 1.00 2.00 C ATOM 0 H ILE A 30 0.987 1.819 -5.270 1.00 4.57 H new ATOM 0 HA ILE A 30 2.251 4.109 -5.015 1.00 5.58 H new ATOM 0 HB ILE A 30 3.432 1.561 -4.107 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.633 3.458 -2.545 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.971 2.105 -3.441 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.406 3.100 -2.356 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.935 3.566 -3.990 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.647 4.485 -3.176 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.314 1.506 -1.076 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.370 0.530 -2.124 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.043 1.903 -1.214 1.00 2.00 H new ATOM 490 N GLN A 31 4.074 1.996 -6.943 1.00 7.06 N ATOM 491 CA GLN A 31 5.133 1.995 -7.904 1.00 8.67 C ATOM 492 C GLN A 31 5.003 2.959 -9.033 1.00 10.90 C ATOM 493 O GLN A 31 5.946 3.568 -9.535 1.00 9.63 O ATOM 494 CB GLN A 31 5.146 0.610 -8.573 1.00 9.12 C ATOM 495 CG GLN A 31 6.214 0.243 -9.605 1.00 10.76 C ATOM 496 CD GLN A 31 5.718 0.463 -11.027 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.185 1.371 -11.713 1.00 14.48 O ATOM 498 NE2 GLN A 31 4.797 -0.456 -11.426 1.00 14.76 N ATOM 0 H GLN A 31 3.606 1.093 -6.863 1.00 7.06 H new ATOM 0 HA GLN A 31 6.023 2.270 -7.338 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.206 -0.130 -7.775 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.177 0.480 -9.056 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.108 0.843 -9.434 1.00 10.76 H new ATOM 0 HG3 GLN A 31 6.501 -0.801 -9.477 1.00 10.76 H new ATOM 0 HE21 GLN A 31 4.475 -1.171 -10.774 1.00 14.76 H new ATOM 0 HE22 GLN A 31 4.429 -0.429 -12.377 1.00 14.76 H new ATOM 507 N ASP A 32 3.766 3.151 -9.524 1.00 10.93 N ATOM 508 CA ASP A 32 3.434 3.993 -10.631 1.00 14.01 C ATOM 509 C ASP A 32 3.425 5.433 -10.246 1.00 14.04 C ATOM 510 O ASP A 32 3.984 6.230 -10.999 1.00 13.39 O ATOM 511 CB ASP A 32 2.024 3.550 -11.057 1.00 18.01 C ATOM 512 CG ASP A 32 1.866 3.905 -12.529 1.00 24.33 C ATOM 513 OD1 ASP A 32 2.579 3.329 -13.393 1.00 25.17 O ATOM 514 OD2 ASP A 32 0.953 4.704 -12.865 1.00 26.29 O ATOM 0 H ASP A 32 2.949 2.690 -9.124 1.00 10.93 H new ATOM 0 HA ASP A 32 4.167 3.898 -11.433 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.895 2.479 -10.904 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.265 4.052 -10.457 1.00 18.01 H new ATOM 519 N LYS A 33 2.956 5.856 -9.059 1.00 14.22 N ATOM 520 CA LYS A 33 2.877 7.245 -8.729 1.00 14.00 C ATOM 521 C LYS A 33 4.199 7.761 -8.275 1.00 12.37 C ATOM 522 O LYS A 33 4.559 8.909 -8.529 1.00 12.17 O ATOM 523 CB LYS A 33 1.840 7.513 -7.625 1.00 18.62 C ATOM 524 CG LYS A 33 0.432 7.065 -8.024 1.00 24.00 C ATOM 525 CD LYS A 33 -0.235 7.609 -9.289 1.00 27.61 C ATOM 526 CE LYS A 33 -1.583 6.910 -9.481 1.00 27.64 C ATOM 527 NZ LYS A 33 -2.319 7.116 -10.748 1.00 30.06 N ATOM 0 H LYS A 33 2.629 5.231 -8.322 1.00 14.22 H new ATOM 0 HA LYS A 33 2.569 7.762 -9.638 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.139 6.993 -6.715 1.00 18.62 H new ATOM 0 HB3 LYS A 33 1.827 8.578 -7.393 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.456 5.979 -8.116 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -0.227 7.300 -7.188 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.378 8.686 -9.206 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.404 7.438 -10.155 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.419 5.839 -9.365 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.236 7.222 -8.666 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -3.209 6.578 -10.724 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.529 8.128 -10.867 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.737 6.787 -11.545 1.00 30.06 H new ATOM 541 N GLU A 34 4.915 6.986 -7.441 1.00 10.11 N ATOM 542 CA GLU A 34 6.089 7.377 -6.724 1.00 10.07 C ATOM 543 C GLU A 34 7.375 6.943 -7.341 1.00 9.32 C ATOM 544 O GLU A 34 8.354 7.675 -7.478 1.00 11.61 O ATOM 545 CB GLU A 34 6.012 6.799 -5.301 1.00 14.77 C ATOM 546 CG GLU A 34 4.854 7.253 -4.410 1.00 18.75 C ATOM 547 CD GLU A 34 4.975 8.708 -3.982 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.916 9.035 -3.210 1.00 21.95 O ATOM 549 OE2 GLU A 34 4.168 9.557 -4.446 1.00 25.19 O ATOM 0 H GLU A 34 4.654 6.018 -7.255 1.00 10.11 H new ATOM 0 HA GLU A 34 6.099 8.467 -6.736 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.967 5.713 -5.382 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.944 7.042 -4.790 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.914 7.113 -4.944 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.814 6.620 -3.523 1.00 18.75 H new ATOM 556 N GLY A 35 7.450 5.681 -7.800 1.00 7.22 N ATOM 557 CA GLY A 35 8.609 5.071 -8.374 1.00 6.29 C ATOM 558 C GLY A 35 9.404 4.430 -7.290 1.00 6.93 C ATOM 559 O GLY A 35 10.634 4.424 -7.324 1.00 7.41 O ATOM 0 H GLY A 35 6.651 5.048 -7.768 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.316 4.328 -9.116 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.211 5.818 -8.892 1.00 6.29 H new ATOM 563 N ILE A 36 8.716 3.699 -6.395 1.00 5.86 N ATOM 564 CA ILE A 36 9.314 2.726 -5.534 1.00 6.07 C ATOM 565 C ILE A 36 9.006 1.387 -6.109 1.00 6.36 C ATOM 566 O ILE A 36 7.844 1.124 -6.414 1.00 6.18 O ATOM 567 CB ILE A 36 8.826 2.799 -4.117 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.714 4.274 -3.698 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.787 1.991 -3.228 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.083 4.496 -2.324 1.00 9.49 C ATOM 0 H ILE A 36 7.708 3.788 -6.266 1.00 5.86 H new ATOM 0 HA ILE A 36 10.386 2.918 -5.485 1.00 6.07 H new ATOM 0 HB ILE A 36 7.833 2.362 -4.011 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.710 4.716 -3.702 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.125 4.807 -4.445 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.447 2.033 -2.193 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.806 0.954 -3.562 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.789 2.413 -3.298 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.044 5.564 -2.110 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.073 4.087 -2.317 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.682 3.995 -1.563 1.00 9.49 H new ATOM 582 N PRO A 37 9.920 0.471 -6.235 1.00 8.65 N ATOM 583 CA PRO A 37 9.496 -0.812 -6.715 1.00 9.18 C ATOM 584 C PRO A 37 8.846 -1.651 -5.670 1.00 9.85 C ATOM 585 O PRO A 37 9.098 -1.446 -4.483 1.00 8.51 O ATOM 586 CB PRO A 37 10.799 -1.456 -7.184 1.00 11.42 C ATOM 587 CG PRO A 37 11.904 -0.392 -7.083 1.00 9.27 C ATOM 588 CD PRO A 37 11.357 0.627 -6.071 1.00 8.33 C ATOM 0 HA PRO A 37 8.737 -0.716 -7.492 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.043 -2.321 -6.567 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.703 -1.813 -8.210 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.844 -0.826 -6.742 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.099 0.072 -8.050 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.678 0.405 -5.053 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.686 1.642 -6.295 1.00 8.33 H new ATOM 596 N PRO A 38 8.030 -2.612 -5.989 1.00 8.71 N ATOM 597 CA PRO A 38 7.203 -3.307 -5.046 1.00 9.08 C ATOM 598 C PRO A 38 7.860 -4.197 -4.048 1.00 9.28 C ATOM 599 O PRO A 38 7.365 -4.442 -2.949 1.00 6.50 O ATOM 600 CB PRO A 38 6.263 -4.172 -5.882 1.00 10.31 C ATOM 601 CG PRO A 38 6.130 -3.404 -7.206 1.00 10.81 C ATOM 602 CD PRO A 38 7.578 -2.907 -7.340 1.00 12.00 C ATOM 0 HA PRO A 38 6.744 -2.531 -4.434 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.673 -5.170 -6.039 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.296 -4.297 -5.394 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.825 -4.043 -8.035 1.00 10.81 H new ATOM 0 HG3 PRO A 38 5.408 -2.589 -7.150 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.209 -3.665 -7.805 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.629 -2.019 -7.970 1.00 12.00 H new ATOM 610 N ASP A 39 9.062 -4.629 -4.471 1.00 11.20 N ATOM 611 CA ASP A 39 10.001 -5.376 -3.693 1.00 14.96 C ATOM 612 C ASP A 39 10.436 -4.614 -2.489 1.00 13.99 C ATOM 613 O ASP A 39 10.841 -5.149 -1.458 1.00 13.75 O ATOM 614 CB ASP A 39 11.191 -5.732 -4.601 1.00 24.16 C ATOM 615 CG ASP A 39 10.606 -6.671 -5.646 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.556 -7.901 -5.374 1.00 35.55 O ATOM 617 OD2 ASP A 39 10.276 -6.126 -6.732 1.00 34.22 O ATOM 0 H ASP A 39 9.398 -4.444 -5.416 1.00 11.20 H new ATOM 0 HA ASP A 39 9.536 -6.289 -3.322 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.618 -4.842 -5.062 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.990 -6.214 -4.037 1.00 24.16 H new ATOM 622 N GLN A 40 10.368 -3.271 -2.501 1.00 11.60 N ATOM 623 CA GLN A 40 10.684 -2.501 -1.338 1.00 10.76 C ATOM 624 C GLN A 40 9.581 -2.561 -0.338 1.00 8.01 C ATOM 625 O GLN A 40 9.794 -2.430 0.866 1.00 8.96 O ATOM 626 CB GLN A 40 10.987 -1.029 -1.665 1.00 11.14 C ATOM 627 CG GLN A 40 12.253 -0.836 -2.502 1.00 14.85 C ATOM 628 CD GLN A 40 12.932 0.518 -2.358 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.999 1.196 -3.383 1.00 20.52 O ATOM 630 NE2 GLN A 40 13.499 0.716 -1.138 1.00 18.16 N ATOM 0 H GLN A 40 10.095 -2.719 -3.314 1.00 11.60 H new ATOM 0 HA GLN A 40 11.586 -2.948 -0.919 1.00 10.76 H new ATOM 0 HB2 GLN A 40 10.139 -0.602 -2.200 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.089 -0.472 -0.734 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.968 -1.613 -2.232 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.000 -0.987 -3.552 1.00 14.85 H new ATOM 0 HE21 GLN A 40 13.338 0.046 -0.386 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.085 1.535 -0.975 1.00 18.16 H new ATOM 639 N GLN A 41 8.320 -2.681 -0.791 1.00 6.52 N ATOM 640 CA GLN A 41 7.232 -2.048 -0.112 1.00 3.87 C ATOM 641 C GLN A 41 6.580 -2.986 0.844 1.00 4.79 C ATOM 642 O GLN A 41 5.715 -3.795 0.514 1.00 6.34 O ATOM 643 CB GLN A 41 6.167 -1.680 -1.159 1.00 4.20 C ATOM 644 CG GLN A 41 6.454 -0.523 -2.119 1.00 3.20 C ATOM 645 CD GLN A 41 5.382 -0.409 -3.193 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.217 -0.616 -2.858 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.856 -0.016 -4.406 1.00 7.13 N ATOM 0 H GLN A 41 8.055 -3.212 -1.621 1.00 6.52 H new ATOM 0 HA GLN A 41 7.617 -1.180 0.423 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.972 -2.568 -1.760 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.245 -1.447 -0.626 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.510 0.410 -1.559 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.426 -0.671 -2.589 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.858 0.119 -4.543 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.210 0.144 -5.179 1.00 7.13 H new ATOM 656 N ARG A 42 7.035 -3.060 2.108 1.00 5.73 N ATOM 657 CA ARG A 42 6.312 -3.815 3.084 1.00 6.97 C ATOM 658 C ARG A 42 5.316 -2.881 3.681 1.00 7.15 C ATOM 659 O ARG A 42 5.603 -1.895 4.357 1.00 7.33 O ATOM 660 CB ARG A 42 7.213 -4.406 4.182 1.00 13.23 C ATOM 661 CG ARG A 42 7.912 -5.684 3.714 1.00 21.27 C ATOM 662 CD ARG A 42 8.891 -6.284 4.725 1.00 26.14 C ATOM 663 NE ARG A 42 8.332 -6.334 6.105 1.00 32.26 N ATOM 664 CZ ARG A 42 8.862 -5.715 7.200 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.744 -4.676 7.118 1.00 35.30 N ATOM 666 NH2 ARG A 42 8.602 -6.256 8.426 1.00 36.39 N ATOM 0 H ARG A 42 7.884 -2.608 2.449 1.00 5.73 H new ATOM 0 HA ARG A 42 5.841 -4.673 2.603 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.961 -3.669 4.475 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.614 -4.622 5.067 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.154 -6.430 3.476 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.450 -5.470 2.790 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.161 -7.292 4.410 1.00 26.14 H new ATOM 0 HD3 ARG A 42 9.808 -5.695 4.730 1.00 26.14 H new ATOM 0 HE ARG A 42 7.480 -6.877 6.243 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.037 -4.327 6.206 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.110 -4.249 7.969 1.00 35.30 H new ATOM 0 HH21 ARG A 42 8.028 -7.096 8.502 1.00 36.39 H new ATOM 0 HH22 ARG A 42 8.982 -5.820 9.267 1.00 36.39 H new ATOM 680 N LEU A 43 4.039 -3.222 3.431 1.00 4.65 N ATOM 681 CA LEU A 43 2.851 -2.578 3.900 1.00 3.51 C ATOM 682 C LEU A 43 2.544 -3.297 5.168 1.00 5.56 C ATOM 683 O LEU A 43 2.343 -4.507 5.256 1.00 4.19 O ATOM 684 CB LEU A 43 1.794 -2.494 2.785 1.00 3.74 C ATOM 685 CG LEU A 43 2.131 -1.507 1.655 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.121 -1.825 0.540 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.956 -0.093 2.234 1.00 9.55 C ATOM 0 H LEU A 43 3.820 -4.027 2.844 1.00 4.65 H new ATOM 0 HA LEU A 43 2.926 -1.518 4.143 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.660 -3.486 2.355 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.840 -2.207 3.228 1.00 3.74 H new ATOM 0 HG LEU A 43 3.144 -1.579 1.260 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.294 -1.162 -0.307 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.244 -2.860 0.222 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.108 -1.679 0.914 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.185 0.646 1.466 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.927 0.038 2.568 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.632 0.041 3.079 1.00 9.55 H new ATOM 699 N ILE A 44 2.482 -2.535 6.275 1.00 4.58 N ATOM 700 CA ILE A 44 2.123 -3.038 7.565 1.00 5.55 C ATOM 701 C ILE A 44 0.781 -2.533 7.970 1.00 5.46 C ATOM 702 O ILE A 44 0.427 -1.358 7.894 1.00 6.04 O ATOM 703 CB ILE A 44 3.145 -2.764 8.628 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.648 -2.762 8.302 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.905 -3.438 9.990 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.174 -4.080 7.735 1.00 13.90 C ATOM 0 H ILE A 44 2.688 -1.536 6.272 1.00 4.58 H new ATOM 0 HA ILE A 44 2.084 -4.123 7.467 1.00 5.55 H new ATOM 0 HB ILE A 44 2.905 -1.702 8.689 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.851 -1.966 7.585 1.00 10.31 H new ATOM 0 HG13 ILE A 44 5.204 -2.524 9.209 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.707 -3.167 10.676 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.951 -3.105 10.398 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.887 -4.520 9.862 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.241 -3.989 7.534 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.007 -4.879 8.457 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.649 -4.313 6.809 1.00 13.90 H new ATOM 718 N PHE A 45 -0.109 -3.419 8.452 1.00 6.75 N ATOM 719 CA PHE A 45 -1.312 -3.035 9.123 1.00 4.70 C ATOM 720 C PHE A 45 -1.141 -3.331 10.573 1.00 6.34 C ATOM 721 O PHE A 45 -1.039 -4.464 11.042 1.00 5.45 O ATOM 722 CB PHE A 45 -2.623 -3.669 8.629 1.00 5.51 C ATOM 723 CG PHE A 45 -3.866 -2.956 9.035 1.00 5.98 C ATOM 724 CD1 PHE A 45 -3.964 -1.590 8.910 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.936 -3.657 9.539 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.139 -0.921 9.162 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.101 -3.005 9.867 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.173 -1.640 9.713 1.00 6.84 C ATOM 0 H PHE A 45 0.011 -4.429 8.373 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.437 -1.975 8.903 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.594 -3.723 7.541 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.674 -4.693 8.998 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.094 -1.027 8.605 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.861 -4.725 9.678 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.245 0.130 8.936 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.950 -3.558 10.241 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.064 -1.120 10.033 1.00 6.84 H new ATOM 738 N ALA A 46 -0.941 -2.221 11.306 1.00 6.53 N ATOM 739 CA ALA A 46 -0.520 -2.140 12.670 1.00 7.15 C ATOM 740 C ALA A 46 0.811 -2.735 12.975 1.00 9.00 C ATOM 741 O ALA A 46 1.789 -2.025 13.204 1.00 11.15 O ATOM 742 CB ALA A 46 -1.628 -2.515 13.669 1.00 8.99 C ATOM 0 H ALA A 46 -1.088 -1.295 10.904 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.336 -1.076 12.822 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.244 -2.433 14.686 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.474 -1.839 13.545 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -1.952 -3.539 13.485 1.00 8.99 H new ATOM 748 N GLY A 47 0.871 -4.077 13.046 1.00 9.35 N ATOM 749 CA GLY A 47 2.050 -4.873 13.192 1.00 11.68 C ATOM 750 C GLY A 47 2.337 -5.875 12.128 1.00 11.14 C ATOM 751 O GLY A 47 3.462 -6.368 12.054 1.00 13.93 O ATOM 0 H GLY A 47 0.028 -4.649 12.997 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.905 -4.200 13.260 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.984 -5.401 14.143 1.00 11.68 H new ATOM 755 N LYS A 48 1.387 -6.329 11.291 1.00 10.47 N ATOM 756 CA LYS A 48 1.471 -7.533 10.524 1.00 8.82 C ATOM 757 C LYS A 48 1.630 -7.084 9.112 1.00 7.68 C ATOM 758 O LYS A 48 0.983 -6.126 8.694 1.00 6.47 O ATOM 759 CB LYS A 48 0.403 -8.632 10.657 1.00 9.74 C ATOM 760 CG LYS A 48 -0.995 -8.317 10.120 1.00 14.14 C ATOM 761 CD LYS A 48 -2.052 -9.333 10.560 1.00 16.32 C ATOM 762 CE LYS A 48 -3.467 -9.208 9.992 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.291 -10.386 10.343 1.00 23.92 N ATOM 0 H LYS A 48 0.512 -5.827 11.142 1.00 10.47 H new ATOM 0 HA LYS A 48 2.309 -8.089 10.945 1.00 8.82 H new ATOM 0 HB2 LYS A 48 0.769 -9.522 10.145 1.00 9.74 H new ATOM 0 HB3 LYS A 48 0.310 -8.887 11.713 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.292 -7.324 10.458 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -0.961 -8.286 9.031 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -1.681 -10.327 10.309 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.126 -9.285 11.646 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -3.938 -8.304 10.378 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.419 -9.105 8.908 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.245 -10.273 9.945 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -3.852 -11.245 9.954 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.355 -10.469 11.378 1.00 23.92 H new ATOM 777 N GLN A 49 2.457 -7.798 8.327 1.00 8.89 N ATOM 778 CA GLN A 49 2.727 -7.406 6.979 1.00 7.18 C ATOM 779 C GLN A 49 1.605 -7.831 6.096 1.00 8.23 C ATOM 780 O GLN A 49 1.038 -8.915 6.225 1.00 9.70 O ATOM 781 CB GLN A 49 4.055 -7.991 6.470 1.00 11.67 C ATOM 782 CG GLN A 49 4.395 -7.764 4.995 1.00 15.82 C ATOM 783 CD GLN A 49 5.743 -8.360 4.617 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.711 -8.415 5.373 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.829 -8.925 3.383 1.00 20.67 N ATOM 0 H GLN A 49 2.938 -8.646 8.626 1.00 8.89 H new ATOM 0 HA GLN A 49 2.818 -6.320 6.957 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.862 -7.573 7.072 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.044 -9.065 6.654 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.617 -8.206 4.373 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.401 -6.694 4.786 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.032 -8.886 2.747 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.690 -9.388 3.093 1.00 20.67 H new ATOM 794 N LEU A 50 1.162 -7.033 5.108 1.00 6.51 N ATOM 795 CA LEU A 50 0.124 -7.427 4.206 1.00 7.41 C ATOM 796 C LEU A 50 0.629 -8.234 3.060 1.00 8.27 C ATOM 797 O LEU A 50 1.627 -7.881 2.433 1.00 8.34 O ATOM 798 CB LEU A 50 -0.689 -6.160 3.890 1.00 7.13 C ATOM 799 CG LEU A 50 -1.217 -5.476 5.162 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.640 -4.043 4.796 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.369 -6.277 5.794 1.00 8.14 C ATOM 0 H LEU A 50 1.531 -6.098 4.932 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.566 -8.145 4.649 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.065 -5.459 3.335 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.528 -6.420 3.245 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.432 -5.437 5.917 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.019 -3.537 5.684 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.780 -3.498 4.407 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.422 -4.077 4.037 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.719 -5.766 6.691 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.189 -6.360 5.081 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.017 -7.274 6.059 1.00 8.14 H new ATOM 813 N GLU A 51 0.030 -9.407 2.786 1.00 9.43 N ATOM 814 CA GLU A 51 0.388 -10.399 1.820 1.00 11.90 C ATOM 815 C GLU A 51 -0.180 -10.005 0.500 1.00 11.49 C ATOM 816 O GLU A 51 -1.380 -9.748 0.424 1.00 9.88 O ATOM 817 CB GLU A 51 -0.109 -11.784 2.267 1.00 16.56 C ATOM 818 CG GLU A 51 0.549 -12.989 1.590 1.00 26.06 C ATOM 819 CD GLU A 51 2.030 -13.148 1.903 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.868 -12.365 1.382 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.381 -14.190 2.519 1.00 33.44 O ATOM 0 H GLU A 51 -0.802 -9.689 3.304 1.00 9.43 H new ATOM 0 HA GLU A 51 1.472 -10.464 1.729 1.00 11.90 H new ATOM 0 HB2 GLU A 51 0.042 -11.871 3.343 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -1.183 -11.836 2.090 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.025 -13.895 1.896 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.425 -12.898 0.511 1.00 26.06 H new ATOM 828 N ASP A 52 0.607 -10.142 -0.582 1.00 12.71 N ATOM 829 CA ASP A 52 0.263 -9.700 -1.898 1.00 16.56 C ATOM 830 C ASP A 52 -1.095 -9.904 -2.478 1.00 15.83 C ATOM 831 O ASP A 52 -1.883 -8.980 -2.672 1.00 17.21 O ATOM 832 CB ASP A 52 1.286 -10.080 -2.981 1.00 21.05 C ATOM 833 CG ASP A 52 2.707 -9.726 -2.566 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.247 -10.174 -1.520 1.00 28.37 O ATOM 835 OD2 ASP A 52 3.343 -8.877 -3.247 1.00 25.82 O ATOM 0 H ASP A 52 1.526 -10.582 -0.537 1.00 12.71 H new ATOM 0 HA ASP A 52 0.271 -8.643 -1.634 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.222 -11.149 -3.182 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.040 -9.566 -3.910 1.00 21.05 H new ATOM 840 N GLY A 53 -1.500 -11.172 -2.667 1.00 15.00 N ATOM 841 CA GLY A 53 -2.663 -11.653 -3.346 1.00 11.77 C ATOM 842 C GLY A 53 -3.922 -11.618 -2.550 1.00 11.10 C ATOM 843 O GLY A 53 -4.766 -12.484 -2.774 1.00 11.25 O ATOM 0 H GLY A 53 -0.946 -11.946 -2.301 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -2.807 -11.061 -4.250 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.481 -12.680 -3.663 1.00 11.77 H new ATOM 847 N ARG A 54 -4.113 -10.578 -1.718 1.00 8.53 N ATOM 848 CA ARG A 54 -5.279 -10.381 -0.914 1.00 9.05 C ATOM 849 C ARG A 54 -5.900 -9.027 -0.944 1.00 8.96 C ATOM 850 O ARG A 54 -5.269 -8.017 -1.252 1.00 11.60 O ATOM 851 CB ARG A 54 -4.964 -10.901 0.499 1.00 7.97 C ATOM 852 CG ARG A 54 -4.181 -12.213 0.582 1.00 9.62 C ATOM 853 CD ARG A 54 -4.106 -12.674 2.039 1.00 12.20 C ATOM 854 NE ARG A 54 -3.327 -13.941 2.110 1.00 18.23 N ATOM 855 CZ ARG A 54 -2.907 -14.489 3.288 1.00 22.08 C ATOM 856 NH1 ARG A 54 -3.134 -14.020 4.550 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.032 -15.530 3.171 1.00 25.50 N ATOM 0 H ARG A 54 -3.420 -9.839 -1.601 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.086 -10.960 -1.364 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.400 -10.133 1.028 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.905 -11.030 1.033 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -4.665 -12.976 -0.027 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.177 -12.075 0.181 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.633 -11.907 2.652 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.109 -12.827 2.437 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.097 -14.421 1.240 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.674 -13.165 4.687 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.764 -14.524 5.356 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -1.737 -15.847 2.247 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -1.673 -15.991 4.007 1.00 25.50 H new ATOM 871 N THR A 55 -7.235 -8.984 -0.785 1.00 9.05 N ATOM 872 CA THR A 55 -8.057 -7.823 -0.934 1.00 9.03 C ATOM 873 C THR A 55 -8.199 -7.041 0.326 1.00 8.15 C ATOM 874 O THR A 55 -8.097 -7.536 1.448 1.00 5.91 O ATOM 875 CB THR A 55 -9.444 -8.041 -1.460 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.329 -8.580 -0.489 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.433 -9.101 -2.575 1.00 11.71 C ATOM 0 H THR A 55 -7.774 -9.814 -0.536 1.00 9.05 H new ATOM 0 HA THR A 55 -7.494 -7.277 -1.691 1.00 9.03 H new ATOM 0 HB THR A 55 -9.774 -7.056 -1.791 1.00 11.15 H new ATOM 0 HG1 THR A 55 -11.217 -8.699 -0.886 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.447 -9.248 -2.947 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.793 -8.765 -3.390 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.052 -10.042 -2.179 1.00 11.71 H new ATOM 885 N LEU A 56 -8.536 -5.749 0.161 1.00 6.91 N ATOM 886 CA LEU A 56 -8.611 -4.800 1.229 1.00 8.29 C ATOM 887 C LEU A 56 -9.796 -5.071 2.092 1.00 8.05 C ATOM 888 O LEU A 56 -9.914 -4.844 3.295 1.00 10.17 O ATOM 889 CB LEU A 56 -8.673 -3.386 0.628 1.00 6.60 C ATOM 890 CG LEU A 56 -7.312 -2.967 0.048 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.518 -1.592 -0.610 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.146 -2.769 1.032 1.00 9.85 C ATOM 0 H LEU A 56 -8.765 -5.350 -0.750 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.726 -4.884 1.860 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.430 -3.354 -0.155 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.978 -2.675 1.396 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.024 -3.794 -0.601 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.576 -1.249 -1.039 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.267 -1.674 -1.398 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.857 -0.877 0.140 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.252 -2.475 0.482 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.403 -1.989 1.749 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.956 -3.702 1.563 1.00 9.85 H new ATOM 904 N SER A 57 -10.824 -5.660 1.456 1.00 8.92 N ATOM 905 CA SER A 57 -11.992 -6.124 2.140 1.00 9.00 C ATOM 906 C SER A 57 -11.722 -7.288 3.029 1.00 9.44 C ATOM 907 O SER A 57 -12.293 -7.330 4.117 1.00 10.91 O ATOM 908 CB SER A 57 -13.018 -6.557 1.079 1.00 10.32 C ATOM 909 OG SER A 57 -14.265 -6.910 1.660 1.00 13.59 O ATOM 0 H SER A 57 -10.845 -5.817 0.448 1.00 8.92 H new ATOM 0 HA SER A 57 -12.356 -5.311 2.768 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.167 -5.746 0.366 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.625 -7.406 0.519 1.00 10.32 H new ATOM 0 HG SER A 57 -14.890 -7.178 0.955 1.00 13.59 H new ATOM 915 N ASP A 58 -10.951 -8.275 2.538 1.00 9.11 N ATOM 916 CA ASP A 58 -10.525 -9.447 3.239 1.00 7.91 C ATOM 917 C ASP A 58 -9.796 -9.107 4.493 1.00 9.12 C ATOM 918 O ASP A 58 -10.150 -9.646 5.541 1.00 8.61 O ATOM 919 CB ASP A 58 -9.707 -10.414 2.367 1.00 8.41 C ATOM 920 CG ASP A 58 -9.885 -11.905 2.612 1.00 11.50 C ATOM 921 OD1 ASP A 58 -11.053 -12.370 2.524 1.00 10.05 O ATOM 922 OD2 ASP A 58 -8.924 -12.715 2.704 1.00 11.70 O ATOM 0 H ASP A 58 -10.600 -8.251 1.581 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.439 -9.976 3.511 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -9.951 -10.213 1.324 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.652 -10.175 2.500 1.00 8.41 H new ATOM 927 N TYR A 59 -8.945 -8.068 4.415 1.00 7.97 N ATOM 928 CA TYR A 59 -8.255 -7.584 5.571 1.00 8.45 C ATOM 929 C TYR A 59 -9.017 -6.599 6.388 1.00 10.98 C ATOM 930 O TYR A 59 -8.600 -6.247 7.491 1.00 12.95 O ATOM 931 CB TYR A 59 -6.966 -6.799 5.277 1.00 7.94 C ATOM 932 CG TYR A 59 -5.881 -7.692 4.782 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.386 -8.576 5.712 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.318 -7.640 3.529 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.378 -9.459 5.403 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.224 -8.430 3.265 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.773 -9.358 4.173 1.00 6.76 C ATOM 938 OH TYR A 59 -2.666 -10.171 3.846 1.00 7.63 O ATOM 0 H TYR A 59 -8.735 -7.564 3.554 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.078 -8.530 6.083 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.170 -6.028 4.534 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.635 -6.290 6.182 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.799 -8.577 6.710 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.727 -6.992 2.768 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.069 -10.214 6.110 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -3.708 -8.319 2.323 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.599 -10.906 4.490 1.00 7.63 H new ATOM 948 N ASN A 60 -10.076 -5.961 5.859 1.00 12.38 N ATOM 949 CA ASN A 60 -10.969 -5.110 6.582 1.00 13.94 C ATOM 950 C ASN A 60 -10.461 -3.715 6.708 1.00 14.16 C ATOM 951 O ASN A 60 -10.540 -3.089 7.764 1.00 14.26 O ATOM 952 CB ASN A 60 -11.714 -5.581 7.842 1.00 19.23 C ATOM 953 CG ASN A 60 -12.398 -6.927 7.648 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.868 -7.956 8.063 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.677 -6.927 7.185 1.00 24.09 N ATOM 0 H ASN A 60 -10.322 -6.044 4.873 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.807 -5.171 5.888 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.010 -5.651 8.671 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.459 -4.835 8.119 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -14.217 -7.793 7.177 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -14.096 -6.061 6.845 1.00 24.09 H new ATOM 962 N ILE A 61 -9.949 -3.215 5.569 1.00 11.08 N ATOM 963 CA ILE A 61 -9.531 -1.847 5.533 1.00 11.78 C ATOM 964 C ILE A 61 -10.671 -0.902 5.369 1.00 13.74 C ATOM 965 O ILE A 61 -11.405 -1.006 4.388 1.00 14.60 O ATOM 966 CB ILE A 61 -8.391 -1.652 4.578 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.202 -2.583 4.868 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.895 -0.198 4.635 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.665 -2.601 6.298 1.00 11.42 C ATOM 0 H ILE A 61 -9.827 -3.736 4.701 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.128 -1.587 6.512 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.777 -1.894 3.588 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.496 -3.599 4.604 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.384 -2.305 4.203 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.067 -0.068 3.938 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.708 0.475 4.362 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.557 0.032 5.646 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.829 -3.298 6.364 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.327 -1.602 6.572 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -7.455 -2.916 6.979 1.00 11.42 H new ATOM 981 N GLN A 62 -11.008 0.018 6.291 1.00 13.97 N ATOM 982 CA GLN A 62 -12.120 0.903 6.132 1.00 15.52 C ATOM 983 C GLN A 62 -11.635 2.154 5.484 1.00 13.94 C ATOM 984 O GLN A 62 -10.443 2.312 5.223 1.00 12.15 O ATOM 985 CB GLN A 62 -12.830 1.182 7.468 1.00 19.53 C ATOM 986 CG GLN A 62 -13.449 -0.067 8.100 1.00 26.38 C ATOM 987 CD GLN A 62 -14.398 -0.820 7.179 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.443 -0.318 6.767 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.046 -2.083 6.818 1.00 32.71 N ATOM 0 H GLN A 62 -10.498 0.150 7.164 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.870 0.433 5.495 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.116 1.618 8.167 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.612 1.924 7.307 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.649 -0.740 8.410 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.988 0.223 9.002 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -13.177 -2.489 7.165 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -14.651 -2.624 6.200 1.00 32.71 H new ATOM 998 N LYS A 63 -12.558 3.097 5.225 1.00 11.73 N ATOM 999 CA LYS A 63 -12.046 4.346 4.751 1.00 11.97 C ATOM 1000 C LYS A 63 -11.225 5.040 5.782 1.00 10.41 C ATOM 1001 O LYS A 63 -11.372 4.895 6.995 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.132 5.297 4.220 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.069 5.861 5.290 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.895 6.964 4.625 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.905 7.695 5.512 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.226 8.206 6.724 1.00 25.97 N ATOM 0 H LYS A 63 -13.569 3.014 5.330 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.408 4.083 3.907 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.648 6.128 3.706 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.728 4.767 3.478 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.717 5.079 5.686 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.500 6.259 6.130 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -14.207 7.702 4.212 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.434 6.526 3.785 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.357 8.520 4.961 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.713 7.019 5.793 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -15.867 8.842 7.239 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -14.964 7.408 7.337 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -14.369 8.727 6.448 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.296 5.903 5.334 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.506 6.794 6.126 1.00 10.94 C ATOM 1022 C GLU A 64 -8.621 6.031 7.050 1.00 9.74 C ATOM 1023 O GLU A 64 -8.561 6.439 8.209 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.368 7.905 6.749 1.00 18.31 C ATOM 1025 CG GLU A 64 -10.969 8.839 5.696 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.013 9.782 6.275 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.739 10.613 7.182 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.179 9.707 5.803 1.00 31.72 O ATOM 0 H GLU A 64 -10.082 5.983 4.340 1.00 10.04 H new ATOM 0 HA GLU A 64 -8.811 7.347 5.494 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.172 7.454 7.331 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -9.760 8.487 7.442 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.172 9.424 5.237 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.423 8.243 4.904 1.00 24.16 H new ATOM 1035 N SER A 65 -8.099 4.879 6.593 1.00 6.85 N ATOM 1036 CA SER A 65 -7.324 3.988 7.399 1.00 6.90 C ATOM 1037 C SER A 65 -5.883 3.986 7.020 1.00 4.72 C ATOM 1038 O SER A 65 -5.618 4.146 5.829 1.00 3.91 O ATOM 1039 CB SER A 65 -7.934 2.576 7.424 1.00 7.28 C ATOM 1040 OG SER A 65 -7.356 1.715 8.394 1.00 10.56 O ATOM 0 H SER A 65 -8.220 4.557 5.633 1.00 6.85 H new ATOM 0 HA SER A 65 -7.360 4.365 8.421 1.00 6.90 H new ATOM 0 HB2 SER A 65 -9.004 2.657 7.616 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.820 2.125 6.438 1.00 7.28 H new ATOM 0 HG SER A 65 -7.792 0.838 8.354 1.00 10.56 H new ATOM 1046 N THR A 66 -4.943 3.891 7.976 1.00 4.48 N ATOM 1047 CA THR A 66 -3.557 4.078 7.678 1.00 3.80 C ATOM 1048 C THR A 66 -2.823 2.797 7.476 1.00 4.60 C ATOM 1049 O THR A 66 -2.741 2.062 8.458 1.00 5.33 O ATOM 1050 CB THR A 66 -2.835 4.788 8.785 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.453 6.047 9.007 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.403 5.121 8.333 1.00 3.40 C ATOM 0 H THR A 66 -5.142 3.685 8.955 1.00 4.48 H new ATOM 0 HA THR A 66 -3.562 4.664 6.759 1.00 3.80 H new ATOM 0 HB THR A 66 -2.850 4.151 9.670 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.988 6.517 9.730 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.878 5.637 9.137 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.875 4.199 8.088 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.439 5.763 7.453 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.294 2.533 6.268 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.362 1.465 6.077 1.00 3.85 C ATOM 1062 C LEU A 67 0.006 2.047 6.165 1.00 3.80 C ATOM 1063 O LEU A 67 0.232 3.195 5.787 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.489 0.696 4.752 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.948 0.392 4.370 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.939 -0.178 2.942 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.774 -0.560 5.252 1.00 8.12 C ATOM 0 H LEU A 67 -2.512 3.060 5.422 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.575 0.728 6.851 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.024 1.277 3.955 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.936 -0.241 4.828 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.452 1.350 4.499 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.960 -0.407 2.635 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -2.511 0.556 2.260 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.340 -1.088 2.917 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.777 -0.661 4.838 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.293 -1.538 5.282 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.838 -0.156 6.262 1.00 8.12 H new ATOM 1079 N HIS A 68 0.987 1.360 6.777 1.00 2.94 N ATOM 1080 CA HIS A 68 2.267 1.924 7.076 1.00 4.17 C ATOM 1081 C HIS A 68 3.270 1.274 6.187 1.00 5.32 C ATOM 1082 O HIS A 68 3.570 0.085 6.094 1.00 7.70 O ATOM 1083 CB HIS A 68 2.620 1.837 8.571 1.00 5.57 C ATOM 1084 CG HIS A 68 3.734 2.746 8.998 1.00 9.95 C ATOM 1085 ND1 HIS A 68 4.522 3.621 8.279 1.00 13.74 N ATOM 1086 CD2 HIS A 68 4.050 3.050 10.286 1.00 12.79 C ATOM 1087 CE1 HIS A 68 5.235 4.420 9.118 1.00 14.75 C ATOM 1088 NE2 HIS A 68 4.939 4.102 10.364 1.00 16.30 N ATOM 0 H HIS A 68 0.888 0.388 7.071 1.00 2.94 H new ATOM 0 HA HIS A 68 2.257 2.995 6.876 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.731 2.072 9.156 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.895 0.809 8.808 1.00 5.57 H new ATOM 0 HD1 HIS A 68 4.564 3.663 7.261 1.00 13.74 H new ATOM 0 HD2 HIS A 68 3.652 2.530 11.145 1.00 12.79 H new ATOM 0 HE1 HIS A 68 5.930 5.189 8.814 1.00 14.75 H new ATOM 1096 N LEU A 69 3.808 2.118 5.288 1.00 5.29 N ATOM 1097 CA LEU A 69 4.762 1.692 4.310 1.00 3.97 C ATOM 1098 C LEU A 69 6.131 1.631 4.896 1.00 5.07 C ATOM 1099 O LEU A 69 6.816 2.647 5.004 1.00 4.34 O ATOM 1100 CB LEU A 69 4.787 2.572 3.049 1.00 6.08 C ATOM 1101 CG LEU A 69 5.770 2.326 1.893 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.560 0.902 1.349 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.577 3.243 0.674 1.00 6.87 C ATOM 0 H LEU A 69 3.578 3.110 5.239 1.00 5.29 H new ATOM 0 HA LEU A 69 4.440 0.697 4.002 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.785 2.533 2.621 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.950 3.596 3.386 1.00 6.08 H new ATOM 0 HG LEU A 69 6.754 2.511 2.324 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.254 0.720 0.528 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.740 0.179 2.144 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.537 0.797 0.989 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.315 2.995 -0.089 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.575 3.103 0.268 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.704 4.282 0.977 1.00 6.87 H new ATOM 1115 N VAL A 70 6.660 0.425 5.170 1.00 4.29 N ATOM 1116 CA VAL A 70 8.004 0.230 5.617 1.00 6.26 C ATOM 1117 C VAL A 70 8.911 -0.223 4.525 1.00 9.22 C ATOM 1118 O VAL A 70 8.742 -1.266 3.895 1.00 9.36 O ATOM 1119 CB VAL A 70 8.139 -0.724 6.767 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.581 -0.917 7.264 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.436 -0.043 7.953 1.00 8.54 C ATOM 0 H VAL A 70 6.134 -0.444 5.077 1.00 4.29 H new ATOM 0 HA VAL A 70 8.302 1.221 5.961 1.00 6.26 H new ATOM 0 HB VAL A 70 7.745 -1.685 6.436 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.588 -1.621 8.096 1.00 9.76 H new ATOM 0 HG12 VAL A 70 10.196 -1.307 6.453 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.983 0.040 7.596 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.497 -0.687 8.830 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.923 0.909 8.167 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.390 0.133 7.704 1.00 8.54 H new ATOM 1131 N LEU A 71 9.889 0.610 4.126 1.00 12.71 N ATOM 1132 CA LEU A 71 10.797 0.300 3.066 1.00 16.06 C ATOM 1133 C LEU A 71 12.040 -0.413 3.475 1.00 18.09 C ATOM 1134 O LEU A 71 12.606 -0.124 4.528 1.00 19.26 O ATOM 1135 CB LEU A 71 11.076 1.644 2.371 1.00 17.10 C ATOM 1136 CG LEU A 71 9.867 2.335 1.718 1.00 19.37 C ATOM 1137 CD1 LEU A 71 10.234 3.771 1.310 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.267 1.574 0.524 1.00 17.51 C ATOM 0 H LEU A 71 10.052 1.522 4.551 1.00 12.71 H new ATOM 0 HA LEU A 71 10.344 -0.429 2.394 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.506 2.326 3.105 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.834 1.482 1.604 1.00 17.10 H new ATOM 0 HG LEU A 71 9.086 2.347 2.478 1.00 19.37 H new ATOM 0 HD11 LEU A 71 9.370 4.250 0.849 1.00 19.57 H new ATOM 0 HD12 LEU A 71 10.533 4.335 2.193 1.00 19.57 H new ATOM 0 HD13 LEU A 71 11.059 3.747 0.598 1.00 19.57 H new ATOM 0 HD21 LEU A 71 8.420 2.132 0.125 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.024 1.459 -0.252 1.00 17.51 H new ATOM 0 HD23 LEU A 71 8.931 0.590 0.851 1.00 17.51 H new