USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 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 22 THR OG1 : rot 180:sc= 0.445 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.377 K(o=0.82,f=0.14) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc=-0.00595 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0045 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -175:sc= 1.23 (180deg=-0.0628) USER MOD Set 3.2: A 12 THR OG1 : rot 160:sc= 1.15 USER MOD Single : A 1 MET CE :methyl -174:sc= 0 (180deg=-0.00762) USER MOD Single : A 1 MET N :NH3+ -175:sc= 2.5 (180deg=2.39) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0.895 (180deg=0.86) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0248 USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 2.46 (180deg=2.45) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.113 K(o=-0.11,f=-1.2) USER MOD Single : A 41 GLN : amide:sc= 0.635 K(o=0.64,f=-2.4!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00412 X(o=-0.0041,f=-0.11) USER MOD Single : A 55 THR OG1 : rot -170:sc= -0.0265 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.203 USER MOD Single : A 60 ASN : amide:sc= -0.0207 X(o=-0.021,f=-0.16) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 92:sc= 1.29 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.631 -6.451 -4.387 1.00 9.67 N ATOM 2 CA MET A 1 11.521 -6.177 -2.917 1.00 10.38 C ATOM 3 C MET A 1 10.156 -6.552 -2.292 1.00 9.62 C ATOM 4 O MET A 1 9.098 -6.000 -2.624 1.00 9.62 O ATOM 5 CB MET A 1 11.858 -4.693 -2.746 1.00 13.77 C ATOM 6 CG MET A 1 11.879 -4.319 -1.214 1.00 16.29 C ATOM 7 SD MET A 1 11.959 -2.548 -0.823 1.00 17.17 S ATOM 8 CE MET A 1 10.152 -2.074 -0.800 1.00 16.11 C ATOM 0 H1 MET A 1 12.601 -6.251 -4.706 1.00 9.67 H new ATOM 0 H2 MET A 1 11.405 -7.449 -4.572 1.00 9.67 H new ATOM 0 H3 MET A 1 10.964 -5.843 -4.904 1.00 9.67 H new ATOM 0 HA MET A 1 12.214 -6.817 -2.370 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.828 -4.477 -3.195 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.122 -4.082 -3.268 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.985 -4.733 -0.748 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.735 -4.811 -0.753 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.060 -0.995 -0.678 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.685 -2.374 -1.738 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.655 -2.576 0.030 1.00 16.11 H new ATOM 20 N GLN A 2 10.134 -7.605 -1.494 1.00 9.27 N ATOM 21 CA GLN A 2 8.970 -8.240 -0.857 1.00 9.07 C ATOM 22 C GLN A 2 8.462 -7.389 0.236 1.00 8.72 C ATOM 23 O GLN A 2 9.210 -7.107 1.135 1.00 8.22 O ATOM 24 CB GLN A 2 9.295 -9.670 -0.360 1.00 14.46 C ATOM 25 CG GLN A 2 8.026 -10.390 0.183 1.00 17.01 C ATOM 26 CD GLN A 2 8.272 -11.828 0.539 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.668 -12.241 1.626 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.950 -12.687 -0.463 1.00 19.49 N ATOM 0 H GLN A 2 10.999 -8.086 -1.248 1.00 9.27 H new ATOM 0 HA GLN A 2 8.186 -8.341 -1.607 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.722 -10.251 -1.177 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.050 -9.620 0.425 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.664 -9.860 1.064 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.237 -10.337 -0.567 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.623 -12.326 -1.359 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.035 -13.693 -0.319 1.00 19.49 H new ATOM 37 N ILE A 3 7.170 -7.064 0.294 1.00 5.87 N ATOM 38 CA ILE A 3 6.571 -6.413 1.450 1.00 5.07 C ATOM 39 C ILE A 3 5.227 -7.156 1.739 1.00 4.01 C ATOM 40 O ILE A 3 4.758 -7.784 0.800 1.00 4.61 O ATOM 41 CB ILE A 3 6.343 -4.916 1.332 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.559 -4.555 0.045 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.693 -4.193 1.357 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.376 -3.035 -0.139 1.00 10.83 C ATOM 0 H ILE A 3 6.512 -7.247 -0.463 1.00 5.87 H new ATOM 0 HA ILE A 3 7.285 -6.488 2.270 1.00 5.07 H new ATOM 0 HB ILE A 3 5.738 -4.593 2.179 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.084 -4.960 -0.820 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.580 -5.033 0.076 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.532 -3.118 1.272 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.205 -4.410 2.294 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.304 -4.535 0.522 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.820 -2.844 -1.057 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.825 -2.629 0.710 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.353 -2.556 -0.200 1.00 10.83 H new ATOM 56 N PHE A 4 4.706 -7.150 2.915 1.00 4.55 N ATOM 57 CA PHE A 4 3.457 -7.717 3.310 1.00 4.68 C ATOM 58 C PHE A 4 2.449 -6.621 3.565 1.00 5.30 C ATOM 59 O PHE A 4 2.768 -5.609 4.159 1.00 5.58 O ATOM 60 CB PHE A 4 3.633 -8.458 4.708 1.00 4.83 C ATOM 61 CG PHE A 4 4.754 -9.444 4.556 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.648 -10.517 3.650 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.948 -9.227 5.257 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.720 -11.352 3.419 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.072 -10.064 5.076 1.00 10.61 C ATOM 66 CZ PHE A 4 6.937 -11.071 4.125 1.00 8.90 C ATOM 0 H PHE A 4 5.185 -6.708 3.700 1.00 4.55 H new ATOM 0 HA PHE A 4 3.130 -8.392 2.519 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.858 -7.740 5.497 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.711 -8.966 4.992 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.717 -10.687 3.131 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.010 -8.402 5.951 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.647 -12.184 2.734 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.982 -9.930 5.642 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.802 -11.679 3.905 1.00 8.90 H new ATOM 76 N VAL A 5 1.204 -6.778 3.070 1.00 4.44 N ATOM 77 CA VAL A 5 0.138 -5.888 3.342 1.00 3.87 C ATOM 78 C VAL A 5 -0.795 -6.625 4.164 1.00 4.93 C ATOM 79 O VAL A 5 -1.363 -7.597 3.730 1.00 6.84 O ATOM 80 CB VAL A 5 -0.564 -5.460 2.020 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.866 -4.660 2.293 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.468 -4.678 1.178 1.00 9.13 C ATOM 0 H VAL A 5 0.942 -7.553 2.461 1.00 4.44 H new ATOM 0 HA VAL A 5 0.497 -4.985 3.836 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.892 -6.334 1.458 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.326 -4.380 1.346 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.559 -5.277 2.864 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.628 -3.761 2.861 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.009 -4.362 0.241 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.801 -3.801 1.733 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.324 -5.319 0.964 1.00 9.13 H new ATOM 92 N LYS A 6 -1.148 -6.052 5.380 1.00 6.04 N ATOM 93 CA LYS A 6 -2.170 -6.626 6.207 1.00 6.12 C ATOM 94 C LYS A 6 -3.492 -5.877 5.948 1.00 6.57 C ATOM 95 O LYS A 6 -3.616 -4.657 5.965 1.00 5.76 O ATOM 96 CB LYS A 6 -1.850 -6.566 7.724 1.00 7.45 C ATOM 97 CG LYS A 6 -1.100 -7.740 8.301 1.00 11.12 C ATOM 98 CD LYS A 6 -2.079 -8.964 8.400 1.00 14.54 C ATOM 99 CE LYS A 6 -1.494 -10.015 9.396 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.246 -10.550 8.827 1.00 20.55 N ATOM 0 H LYS A 6 -0.719 -5.208 5.760 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.240 -7.681 5.941 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.269 -5.663 7.915 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.789 -6.461 8.267 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.246 -7.989 7.671 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.707 -7.490 9.286 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -3.061 -8.632 8.739 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -2.216 -9.415 7.417 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.302 -9.554 10.365 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.210 -10.819 9.563 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.114 -11.313 9.436 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.431 -10.925 7.875 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.462 -9.791 8.768 1.00 20.55 H new ATOM 114 N THR A 7 -4.592 -6.598 5.644 1.00 7.41 N ATOM 115 CA THR A 7 -5.915 -6.066 5.314 1.00 7.48 C ATOM 116 C THR A 7 -6.822 -6.012 6.567 1.00 8.75 C ATOM 117 O THR A 7 -6.505 -6.467 7.649 1.00 8.58 O ATOM 118 CB THR A 7 -6.658 -6.722 4.193 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.110 -8.003 4.509 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.643 -6.984 3.057 1.00 9.17 C ATOM 0 H THR A 7 -4.572 -7.618 5.623 1.00 7.41 H new ATOM 0 HA THR A 7 -5.683 -5.068 4.942 1.00 7.48 H new ATOM 0 HB THR A 7 -7.494 -6.067 3.950 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.588 -8.380 3.741 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.150 -7.463 2.219 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.213 -6.038 2.728 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.849 -7.636 3.422 1.00 9.17 H new ATOM 128 N LEU A 8 -8.004 -5.378 6.355 1.00 9.84 N ATOM 129 CA LEU A 8 -9.061 -5.138 7.418 1.00 14.15 C ATOM 130 C LEU A 8 -9.525 -6.389 8.034 1.00 17.37 C ATOM 131 O LEU A 8 -9.985 -6.397 9.186 1.00 17.01 O ATOM 132 CB LEU A 8 -10.286 -4.394 6.774 1.00 16.63 C ATOM 133 CG LEU A 8 -10.030 -2.883 6.912 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.865 -2.085 5.862 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.353 -2.453 8.359 1.00 18.59 C ATOM 0 H LEU A 8 -8.269 -5.010 5.441 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.608 -4.530 8.202 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.395 -4.671 5.725 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -11.212 -4.674 7.276 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.982 -2.662 6.711 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.670 -1.019 5.976 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.583 -2.400 4.857 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.926 -2.278 6.018 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.175 -1.383 8.469 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.398 -2.672 8.579 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.714 -3.000 9.052 1.00 18.59 H new ATOM 147 N THR A 9 -9.524 -7.532 7.282 1.00 18.33 N ATOM 148 CA THR A 9 -10.019 -8.825 7.750 1.00 19.24 C ATOM 149 C THR A 9 -8.958 -9.905 8.012 1.00 19.48 C ATOM 150 O THR A 9 -9.250 -11.096 8.043 1.00 23.14 O ATOM 151 CB THR A 9 -11.106 -9.375 6.813 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.545 -9.255 5.507 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.469 -8.698 6.970 1.00 19.70 C ATOM 0 H THR A 9 -9.171 -7.560 6.325 1.00 18.33 H new ATOM 0 HA THR A 9 -10.435 -8.597 8.731 1.00 19.24 H new ATOM 0 HB THR A 9 -11.351 -10.410 7.051 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.184 -9.591 4.844 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.179 -9.144 6.274 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.827 -8.834 7.990 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.373 -7.633 6.758 1.00 19.70 H new ATOM 161 N GLY A 10 -7.642 -9.480 8.237 1.00 19.43 N ATOM 162 CA GLY A 10 -6.560 -10.312 8.710 1.00 18.74 C ATOM 163 C GLY A 10 -5.836 -11.045 7.618 1.00 17.62 C ATOM 164 O GLY A 10 -4.893 -11.736 7.883 1.00 19.74 O ATOM 0 H GLY A 10 -7.351 -8.516 8.075 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.847 -9.691 9.252 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.956 -11.037 9.421 1.00 18.74 H new ATOM 168 N LYS A 11 -6.294 -10.894 6.349 1.00 13.56 N ATOM 169 CA LYS A 11 -5.576 -11.459 5.259 1.00 11.91 C ATOM 170 C LYS A 11 -4.209 -10.829 5.035 1.00 10.18 C ATOM 171 O LYS A 11 -3.940 -9.610 5.058 1.00 9.10 O ATOM 172 CB LYS A 11 -6.440 -11.418 3.993 1.00 13.43 C ATOM 173 CG LYS A 11 -5.854 -12.164 2.746 1.00 16.69 C ATOM 174 CD LYS A 11 -6.675 -11.884 1.401 1.00 17.92 C ATOM 175 CE LYS A 11 -8.173 -12.019 1.529 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.864 -11.763 0.250 1.00 21.93 N ATOM 0 H LYS A 11 -7.143 -10.390 6.094 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.365 -12.497 5.515 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.414 -11.848 4.226 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.608 -10.375 3.724 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.818 -11.859 2.602 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.846 -13.236 2.943 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.444 -10.876 1.055 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.328 -12.573 0.631 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.418 -13.022 1.879 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.537 -11.321 2.283 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.869 -12.013 0.342 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.779 -10.756 0.005 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.431 -12.339 -0.500 1.00 21.93 H new ATOM 190 N THR A 12 -3.136 -11.693 4.726 1.00 9.63 N ATOM 191 CA THR A 12 -1.755 -11.174 4.454 1.00 9.85 C ATOM 192 C THR A 12 -1.410 -11.208 2.963 1.00 11.66 C ATOM 193 O THR A 12 -1.156 -12.269 2.360 1.00 12.33 O ATOM 194 CB THR A 12 -0.609 -11.775 5.205 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.945 -11.888 6.572 1.00 10.91 O ATOM 196 CG2 THR A 12 0.518 -10.792 5.204 1.00 9.63 C ATOM 0 H THR A 12 -3.222 -12.708 4.667 1.00 9.63 H new ATOM 0 HA THR A 12 -1.848 -10.158 4.838 1.00 9.85 H new ATOM 0 HB THR A 12 -0.364 -12.734 4.749 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.361 -12.550 6.999 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.366 -11.210 5.747 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.814 -10.579 4.177 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.197 -9.869 5.687 1.00 9.63 H new ATOM 204 N ILE A 13 -1.340 -10.069 2.216 1.00 10.42 N ATOM 205 CA ILE A 13 -0.942 -10.065 0.833 1.00 11.84 C ATOM 206 C ILE A 13 0.500 -9.893 0.738 1.00 10.55 C ATOM 207 O ILE A 13 1.094 -8.998 1.313 1.00 11.92 O ATOM 208 CB ILE A 13 -1.559 -8.883 0.095 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.101 -8.735 0.357 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.402 -9.197 -1.418 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.750 -7.578 -0.389 1.00 16.46 C ATOM 0 H ILE A 13 -1.564 -9.144 2.583 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.270 -11.009 0.397 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.067 -7.969 0.429 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.598 -9.662 0.071 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.266 -8.602 1.426 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -1.827 -8.383 -2.005 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.345 -9.304 -1.660 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.924 -10.125 -1.653 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.814 -7.545 -0.154 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.282 -6.641 -0.086 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.619 -7.718 -1.462 1.00 16.46 H new ATOM 223 N THR A 14 1.172 -10.847 0.020 1.00 9.39 N ATOM 224 CA THR A 14 2.588 -10.731 -0.381 1.00 9.63 C ATOM 225 C THR A 14 2.773 -9.985 -1.649 1.00 11.20 C ATOM 226 O THR A 14 2.389 -10.553 -2.696 1.00 11.63 O ATOM 227 CB THR A 14 3.240 -12.085 -0.734 1.00 10.38 C ATOM 228 OG1 THR A 14 3.062 -12.941 0.393 1.00 16.30 O ATOM 229 CG2 THR A 14 4.720 -11.977 -1.128 1.00 11.66 C ATOM 0 H THR A 14 0.734 -11.714 -0.291 1.00 9.39 H new ATOM 0 HA THR A 14 3.030 -10.246 0.490 1.00 9.63 H new ATOM 0 HB THR A 14 2.754 -12.490 -1.622 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.463 -13.815 0.206 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.108 -12.969 -1.362 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.818 -11.334 -2.003 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.287 -11.552 -0.300 1.00 11.66 H new ATOM 237 N LEU A 15 3.331 -8.772 -1.662 1.00 8.29 N ATOM 238 CA LEU A 15 3.649 -8.153 -2.940 1.00 9.03 C ATOM 239 C LEU A 15 5.074 -7.988 -3.135 1.00 8.59 C ATOM 240 O LEU A 15 5.811 -7.743 -2.163 1.00 7.79 O ATOM 241 CB LEU A 15 2.914 -6.815 -3.033 1.00 11.08 C ATOM 242 CG LEU A 15 1.366 -6.823 -2.895 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.707 -5.449 -2.840 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.758 -7.795 -3.936 1.00 15.27 C ATOM 0 H LEU A 15 3.563 -8.221 -0.835 1.00 8.29 H new ATOM 0 HA LEU A 15 3.315 -8.813 -3.740 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.315 -6.159 -2.260 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.161 -6.364 -3.994 1.00 11.08 H new ATOM 0 HG LEU A 15 1.131 -7.205 -1.901 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.372 -5.567 -2.744 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.090 -4.896 -1.982 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.932 -4.901 -3.755 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.328 -7.800 -3.839 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.031 -7.470 -4.940 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.142 -8.800 -3.763 1.00 15.27 H new ATOM 256 N GLU A 16 5.489 -8.190 -4.412 1.00 11.04 N ATOM 257 CA GLU A 16 6.879 -8.051 -4.891 1.00 11.50 C ATOM 258 C GLU A 16 6.938 -6.788 -5.657 1.00 10.13 C ATOM 259 O GLU A 16 6.315 -6.675 -6.729 1.00 9.83 O ATOM 260 CB GLU A 16 7.193 -9.165 -5.878 1.00 17.22 C ATOM 261 CG GLU A 16 8.693 -9.158 -6.234 1.00 23.33 C ATOM 262 CD GLU A 16 9.599 -9.622 -5.090 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.381 -10.785 -4.651 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.566 -8.892 -4.671 1.00 28.86 O ATOM 0 H GLU A 16 4.844 -8.462 -5.154 1.00 11.04 H new ATOM 0 HA GLU A 16 7.572 -8.079 -4.050 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.919 -10.129 -5.448 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.597 -9.038 -6.782 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.855 -9.802 -7.098 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.983 -8.149 -6.529 1.00 23.33 H new ATOM 271 N VAL A 17 7.522 -5.750 -5.112 1.00 8.99 N ATOM 272 CA VAL A 17 7.505 -4.412 -5.632 1.00 8.85 C ATOM 273 C VAL A 17 8.927 -3.902 -5.692 1.00 8.04 C ATOM 274 O VAL A 17 9.885 -4.548 -5.232 1.00 8.99 O ATOM 275 CB VAL A 17 6.646 -3.471 -4.794 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.258 -4.105 -4.650 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.219 -3.183 -3.445 1.00 10.54 C ATOM 0 H VAL A 17 8.052 -5.824 -4.243 1.00 8.99 H new ATOM 0 HA VAL A 17 7.061 -4.438 -6.627 1.00 8.85 H new ATOM 0 HB VAL A 17 6.599 -2.510 -5.307 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.620 -3.453 -4.054 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.816 -4.241 -5.637 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.349 -5.073 -4.157 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.556 -2.508 -2.905 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.322 -4.114 -2.887 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.198 -2.717 -3.557 1.00 10.54 H new ATOM 287 N GLU A 18 9.096 -2.712 -6.351 1.00 7.29 N ATOM 288 CA GLU A 18 10.402 -2.115 -6.450 1.00 7.08 C ATOM 289 C GLU A 18 10.336 -0.767 -5.750 1.00 6.45 C ATOM 290 O GLU A 18 9.307 -0.097 -5.625 1.00 5.28 O ATOM 291 CB GLU A 18 10.873 -1.833 -7.951 1.00 10.28 C ATOM 292 CG GLU A 18 11.293 -3.114 -8.740 1.00 12.65 C ATOM 293 CD GLU A 18 12.601 -3.737 -8.324 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.613 -3.022 -8.023 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.636 -5.023 -8.260 1.00 18.17 O ATOM 0 H GLU A 18 8.346 -2.186 -6.799 1.00 7.29 H new ATOM 0 HA GLU A 18 11.110 -2.815 -6.007 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.063 -1.338 -8.487 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.713 -1.139 -7.932 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.506 -3.860 -8.632 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.351 -2.863 -9.799 1.00 12.65 H new ATOM 302 N PRO A 19 11.482 -0.292 -5.207 1.00 7.24 N ATOM 303 CA PRO A 19 11.479 0.811 -4.231 1.00 7.07 C ATOM 304 C PRO A 19 11.344 2.088 -5.030 1.00 6.65 C ATOM 305 O PRO A 19 11.042 3.165 -4.512 1.00 6.37 O ATOM 306 CB PRO A 19 12.899 0.733 -3.636 1.00 7.61 C ATOM 307 CG PRO A 19 13.724 0.068 -4.682 1.00 8.16 C ATOM 308 CD PRO A 19 12.805 -0.946 -5.255 1.00 7.49 C ATOM 0 HA PRO A 19 10.695 0.769 -3.475 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.284 1.726 -3.403 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.906 0.163 -2.707 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.061 0.777 -5.438 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.616 -0.393 -4.257 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.085 -1.208 -6.275 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.816 -1.869 -4.675 1.00 7.49 H new ATOM 316 N SER A 20 11.478 2.049 -6.309 1.00 6.80 N ATOM 317 CA SER A 20 11.216 3.091 -7.307 1.00 6.28 C ATOM 318 C SER A 20 9.819 3.167 -7.751 1.00 8.45 C ATOM 319 O SER A 20 9.523 4.204 -8.350 1.00 7.26 O ATOM 320 CB SER A 20 12.148 2.945 -8.544 1.00 8.57 C ATOM 321 OG SER A 20 12.165 1.589 -8.990 1.00 11.13 O ATOM 0 H SER A 20 11.812 1.197 -6.759 1.00 6.80 H new ATOM 0 HA SER A 20 11.432 4.025 -6.789 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.803 3.596 -9.348 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.158 3.264 -8.287 1.00 8.57 H new ATOM 0 HG SER A 20 12.753 1.508 -9.770 1.00 11.13 H new ATOM 327 N ASP A 21 8.947 2.229 -7.408 1.00 7.50 N ATOM 328 CA ASP A 21 7.540 2.356 -7.769 1.00 7.70 C ATOM 329 C ASP A 21 6.888 3.463 -6.909 1.00 7.08 C ATOM 330 O ASP A 21 7.361 3.769 -5.795 1.00 8.11 O ATOM 331 CB ASP A 21 6.800 1.007 -7.495 1.00 11.00 C ATOM 332 CG ASP A 21 7.326 -0.148 -8.336 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.839 0.015 -9.470 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.190 -1.296 -7.872 1.00 14.36 O ATOM 0 H ASP A 21 9.183 1.384 -6.888 1.00 7.50 H new ATOM 0 HA ASP A 21 7.465 2.609 -8.827 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.899 0.754 -6.439 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.736 1.137 -7.693 1.00 11.00 H new ATOM 339 N THR A 22 5.767 4.109 -7.386 1.00 5.37 N ATOM 340 CA THR A 22 4.945 4.973 -6.617 1.00 6.01 C ATOM 341 C THR A 22 3.980 4.260 -5.683 1.00 8.01 C ATOM 342 O THR A 22 3.483 3.133 -5.889 1.00 8.11 O ATOM 343 CB THR A 22 4.215 6.174 -7.324 1.00 8.92 C ATOM 344 OG1 THR A 22 3.169 5.814 -8.256 1.00 10.22 O ATOM 345 CG2 THR A 22 5.277 6.854 -8.219 1.00 9.65 C ATOM 0 H THR A 22 5.445 4.006 -8.349 1.00 5.37 H new ATOM 0 HA THR A 22 5.737 5.453 -6.042 1.00 6.01 H new ATOM 0 HB THR A 22 3.772 6.767 -6.523 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.778 6.627 -8.639 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.827 7.700 -8.739 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.103 7.205 -7.601 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.651 6.136 -8.950 1.00 9.65 H new ATOM 353 N ILE A 23 3.485 4.945 -4.641 1.00 8.32 N ATOM 354 CA ILE A 23 2.368 4.490 -3.797 1.00 9.92 C ATOM 355 C ILE A 23 1.113 4.165 -4.602 1.00 10.01 C ATOM 356 O ILE A 23 0.450 3.153 -4.401 1.00 8.71 O ATOM 357 CB ILE A 23 2.076 5.458 -2.648 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.350 5.732 -1.780 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.854 5.080 -1.820 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.100 4.502 -1.207 1.00 12.30 C ATOM 0 H ILE A 23 3.858 5.850 -4.355 1.00 8.32 H new ATOM 0 HA ILE A 23 2.695 3.553 -3.347 1.00 9.92 H new ATOM 0 HB ILE A 23 1.804 6.405 -3.114 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.053 6.304 -2.385 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.058 6.368 -0.944 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.712 5.813 -1.026 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.028 5.063 -2.460 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.003 4.093 -1.381 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.960 4.838 -0.628 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.428 3.934 -0.563 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.439 3.869 -2.027 1.00 12.30 H new ATOM 372 N GLU A 24 0.755 4.967 -5.655 1.00 9.54 N ATOM 373 CA GLU A 24 -0.333 4.698 -6.607 1.00 11.81 C ATOM 374 C GLU A 24 -0.077 3.494 -7.486 1.00 11.14 C ATOM 375 O GLU A 24 -1.009 2.723 -7.677 1.00 10.62 O ATOM 376 CB GLU A 24 -0.504 5.958 -7.457 1.00 19.24 C ATOM 377 CG GLU A 24 -1.713 5.992 -8.392 1.00 27.76 C ATOM 378 CD GLU A 24 -1.712 7.291 -9.163 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.961 8.384 -8.492 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.489 7.346 -10.374 1.00 34.80 O ATOM 0 H GLU A 24 1.241 5.841 -5.856 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.239 4.458 -6.051 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.567 6.815 -6.787 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.396 6.089 -8.058 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.679 5.147 -9.080 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.634 5.898 -7.817 1.00 27.76 H new ATOM 387 N ASN A 25 1.139 3.325 -8.031 1.00 9.43 N ATOM 388 CA ASN A 25 1.466 2.121 -8.802 1.00 10.96 C ATOM 389 C ASN A 25 1.317 0.781 -8.034 1.00 9.68 C ATOM 390 O ASN A 25 0.764 -0.239 -8.511 1.00 9.33 O ATOM 391 CB ASN A 25 2.840 2.163 -9.477 1.00 16.78 C ATOM 392 CG ASN A 25 2.630 2.811 -10.820 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.513 2.207 -11.898 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.652 4.196 -10.817 1.00 24.70 N ATOM 0 H ASN A 25 1.901 3.999 -7.952 1.00 9.43 H new ATOM 0 HA ASN A 25 0.697 2.141 -9.574 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.551 2.732 -8.877 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.249 1.159 -9.589 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.572 4.709 -11.695 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.748 4.703 -9.937 1.00 24.70 H new ATOM 401 N VAL A 26 1.738 0.810 -6.764 1.00 6.52 N ATOM 402 CA VAL A 26 1.660 -0.365 -5.787 1.00 5.53 C ATOM 403 C VAL A 26 0.257 -0.707 -5.439 1.00 4.42 C ATOM 404 O VAL A 26 -0.189 -1.821 -5.299 1.00 3.40 O ATOM 405 CB VAL A 26 2.489 -0.078 -4.485 1.00 3.86 C ATOM 406 CG1 VAL A 26 2.340 -1.266 -3.444 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.939 0.207 -4.889 1.00 8.12 C ATOM 0 H VAL A 26 2.153 1.644 -6.348 1.00 6.52 H new ATOM 0 HA VAL A 26 2.096 -1.225 -6.295 1.00 5.53 H new ATOM 0 HB VAL A 26 2.106 0.802 -3.969 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.924 -1.043 -2.551 1.00 7.25 H new ATOM 0 HG12 VAL A 26 1.291 -1.382 -3.172 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.703 -2.191 -3.893 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.532 0.409 -3.997 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.349 -0.659 -5.409 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.969 1.074 -5.549 1.00 8.12 H new ATOM 417 N LYS A 27 -0.608 0.330 -5.490 1.00 2.64 N ATOM 418 CA LYS A 27 -2.088 0.116 -5.228 1.00 4.14 C ATOM 419 C LYS A 27 -2.865 -0.560 -6.334 1.00 5.58 C ATOM 420 O LYS A 27 -3.864 -1.207 -6.014 1.00 4.11 O ATOM 421 CB LYS A 27 -2.648 1.457 -4.734 1.00 3.97 C ATOM 422 CG LYS A 27 -2.179 1.704 -3.235 1.00 7.45 C ATOM 423 CD LYS A 27 -2.842 2.760 -2.437 1.00 9.02 C ATOM 424 CE LYS A 27 -3.045 4.044 -3.203 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.613 5.136 -2.353 1.00 15.47 N ATOM 0 H LYS A 27 -0.344 1.293 -5.699 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.216 -0.639 -4.452 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.299 2.267 -5.374 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.737 1.452 -4.790 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.294 0.764 -2.696 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.113 1.930 -3.257 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.809 2.393 -2.093 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.244 2.965 -1.549 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.091 4.370 -3.618 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.712 3.859 -4.045 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.685 6.010 -2.913 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.558 4.860 -2.019 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.991 5.299 -1.536 1.00 15.47 H new ATOM 439 N ALA A 28 -2.394 -0.536 -7.626 1.00 6.61 N ATOM 440 CA ALA A 28 -2.949 -1.327 -8.709 1.00 7.74 C ATOM 441 C ALA A 28 -2.793 -2.805 -8.522 1.00 9.17 C ATOM 442 O ALA A 28 -3.694 -3.550 -8.898 1.00 11.45 O ATOM 443 CB ALA A 28 -2.252 -0.844 -10.030 1.00 7.68 C ATOM 0 H ALA A 28 -1.610 0.049 -7.916 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.027 -1.172 -8.743 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.640 -1.413 -10.875 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.456 0.216 -10.182 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.176 -0.999 -9.951 1.00 7.68 H new ATOM 449 N LYS A 29 -1.647 -3.286 -8.015 1.00 8.96 N ATOM 450 CA LYS A 29 -1.454 -4.619 -7.626 1.00 7.90 C ATOM 451 C LYS A 29 -2.466 -5.098 -6.550 1.00 6.92 C ATOM 452 O LYS A 29 -2.927 -6.246 -6.591 1.00 6.87 O ATOM 453 CB LYS A 29 -0.045 -4.952 -7.082 1.00 10.28 C ATOM 454 CG LYS A 29 1.007 -4.867 -8.201 1.00 14.94 C ATOM 455 CD LYS A 29 2.453 -5.059 -7.650 1.00 19.69 C ATOM 456 CE LYS A 29 3.599 -4.762 -8.649 1.00 22.63 C ATOM 457 NZ LYS A 29 3.606 -5.759 -9.726 1.00 24.98 N ATOM 0 H LYS A 29 -0.821 -2.704 -7.875 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.604 -5.144 -8.569 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.213 -4.260 -6.281 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.044 -5.953 -6.651 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.800 -5.628 -8.953 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.932 -3.900 -8.698 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.579 -4.415 -6.780 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.556 -6.087 -7.303 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.475 -3.764 -9.069 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.557 -4.772 -8.128 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.379 -5.548 -10.389 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.746 -6.707 -9.321 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.698 -5.729 -10.232 1.00 24.98 H new ATOM 471 N ILE A 30 -2.830 -4.264 -5.563 1.00 4.57 N ATOM 472 CA ILE A 30 -3.837 -4.437 -4.495 1.00 5.58 C ATOM 473 C ILE A 30 -5.247 -4.462 -5.055 1.00 7.26 C ATOM 474 O ILE A 30 -6.100 -5.121 -4.482 1.00 9.46 O ATOM 475 CB ILE A 30 -3.709 -3.423 -3.327 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.286 -3.634 -2.754 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.736 -3.746 -2.240 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.990 -2.899 -1.457 1.00 2.00 C ATOM 0 H ILE A 30 -2.379 -3.353 -5.482 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.623 -5.412 -4.057 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.878 -2.400 -3.662 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.133 -4.701 -2.590 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.560 -3.319 -3.504 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.640 -3.030 -1.424 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.740 -3.686 -2.659 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.561 -4.753 -1.862 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.969 -3.114 -1.142 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.103 -1.826 -1.613 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.685 -3.229 -0.685 1.00 2.00 H new ATOM 490 N GLN A 31 -5.636 -3.668 -6.120 1.00 7.06 N ATOM 491 CA GLN A 31 -6.887 -3.823 -6.811 1.00 8.67 C ATOM 492 C GLN A 31 -7.150 -5.190 -7.343 1.00 10.90 C ATOM 493 O GLN A 31 -8.248 -5.736 -7.196 1.00 9.63 O ATOM 494 CB GLN A 31 -6.996 -2.837 -7.963 1.00 9.12 C ATOM 495 CG GLN A 31 -8.469 -2.516 -8.337 1.00 10.76 C ATOM 496 CD GLN A 31 -8.733 -1.580 -9.535 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.779 -1.159 -10.207 1.00 14.48 O ATOM 498 NE2 GLN A 31 -10.025 -1.247 -9.808 1.00 14.76 N ATOM 0 H GLN A 31 -5.058 -2.914 -6.490 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.638 -3.629 -6.045 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.483 -1.913 -7.695 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.484 -3.244 -8.835 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.975 -3.461 -8.536 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.946 -2.077 -7.461 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.780 -1.616 -9.230 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.238 -0.629 -10.591 1.00 14.76 H new ATOM 507 N ASP A 32 -6.106 -5.866 -7.948 1.00 10.93 N ATOM 508 CA ASP A 32 -6.172 -7.252 -8.386 1.00 14.01 C ATOM 509 C ASP A 32 -6.482 -8.232 -7.284 1.00 14.04 C ATOM 510 O ASP A 32 -7.229 -9.194 -7.417 1.00 13.39 O ATOM 511 CB ASP A 32 -4.849 -7.558 -9.157 1.00 18.01 C ATOM 512 CG ASP A 32 -4.955 -8.749 -10.062 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.702 -8.718 -11.065 1.00 26.29 O ATOM 514 OD2 ASP A 32 -4.290 -9.770 -9.846 1.00 25.17 O ATOM 0 H ASP A 32 -5.202 -5.430 -8.131 1.00 10.93 H new ATOM 0 HA ASP A 32 -7.023 -7.384 -9.054 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.570 -6.685 -9.747 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.047 -7.726 -8.438 1.00 18.01 H new ATOM 519 N LYS A 33 -5.923 -8.026 -6.120 1.00 14.22 N ATOM 520 CA LYS A 33 -6.044 -8.838 -4.925 1.00 14.00 C ATOM 521 C LYS A 33 -7.343 -8.686 -4.174 1.00 12.37 C ATOM 522 O LYS A 33 -7.834 -9.676 -3.586 1.00 12.17 O ATOM 523 CB LYS A 33 -4.785 -8.650 -4.094 1.00 18.62 C ATOM 524 CG LYS A 33 -3.459 -8.948 -4.814 1.00 24.00 C ATOM 525 CD LYS A 33 -3.108 -10.421 -4.995 1.00 27.61 C ATOM 526 CE LYS A 33 -1.806 -10.505 -5.802 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.280 -11.894 -5.785 1.00 30.06 N ATOM 0 H LYS A 33 -5.319 -7.219 -5.965 1.00 14.22 H new ATOM 0 HA LYS A 33 -6.111 -9.885 -5.219 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.759 -7.621 -3.735 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.852 -9.292 -3.216 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.490 -8.480 -5.798 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.652 -8.469 -4.259 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.987 -10.905 -4.026 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.912 -10.943 -5.514 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.986 -10.189 -6.830 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.066 -9.823 -5.384 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.398 -11.938 -6.335 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.091 -12.182 -4.804 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.982 -12.536 -6.205 1.00 30.06 H new ATOM 541 N GLU A 34 -7.964 -7.509 -4.251 1.00 10.11 N ATOM 542 CA GLU A 34 -8.989 -7.059 -3.354 1.00 10.07 C ATOM 543 C GLU A 34 -10.190 -6.387 -3.996 1.00 9.32 C ATOM 544 O GLU A 34 -11.283 -6.294 -3.378 1.00 11.61 O ATOM 545 CB GLU A 34 -8.369 -6.116 -2.160 1.00 14.77 C ATOM 546 CG GLU A 34 -7.654 -6.884 -0.993 1.00 18.75 C ATOM 547 CD GLU A 34 -8.616 -7.785 -0.157 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.689 -7.242 0.260 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.263 -8.953 0.085 1.00 25.19 O ATOM 0 H GLU A 34 -7.746 -6.826 -4.976 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.385 -7.983 -2.932 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.657 -5.420 -2.604 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.177 -5.519 -1.737 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.860 -7.503 -1.410 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.179 -6.161 -0.330 1.00 18.75 H new ATOM 556 N GLY A 35 -10.130 -5.850 -5.218 1.00 7.22 N ATOM 557 CA GLY A 35 -11.307 -5.213 -5.796 1.00 6.29 C ATOM 558 C GLY A 35 -11.783 -3.930 -5.138 1.00 6.93 C ATOM 559 O GLY A 35 -12.974 -3.642 -5.071 1.00 7.41 O ATOM 0 H GLY A 35 -9.300 -5.844 -5.810 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -11.098 -5.000 -6.844 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -12.127 -5.931 -5.774 1.00 6.29 H new ATOM 563 N ILE A 36 -10.810 -3.123 -4.666 1.00 5.86 N ATOM 564 CA ILE A 36 -11.098 -1.846 -3.971 1.00 6.07 C ATOM 565 C ILE A 36 -10.454 -0.762 -4.847 1.00 6.36 C ATOM 566 O ILE A 36 -9.300 -0.964 -5.206 1.00 6.18 O ATOM 567 CB ILE A 36 -10.502 -1.798 -2.588 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.990 -2.972 -1.728 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.783 -0.464 -1.871 1.00 7.36 C ATOM 570 CD1 ILE A 36 -10.416 -3.003 -0.314 1.00 9.49 C ATOM 0 H ILE A 36 -9.815 -3.332 -4.753 1.00 5.86 H new ATOM 0 HA ILE A 36 -12.172 -1.714 -3.842 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.423 -1.882 -2.718 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -12.077 -2.932 -1.664 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.735 -3.905 -2.231 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.332 -0.482 -0.879 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.357 0.356 -2.449 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.860 -0.321 -1.777 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.814 -3.865 0.222 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -9.330 -3.077 -0.364 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.693 -2.089 0.211 1.00 9.49 H new ATOM 582 N PRO A 37 -11.148 0.225 -5.349 1.00 8.65 N ATOM 583 CA PRO A 37 -10.540 1.332 -6.103 1.00 9.18 C ATOM 584 C PRO A 37 -9.249 1.886 -5.487 1.00 9.85 C ATOM 585 O PRO A 37 -9.282 2.190 -4.264 1.00 8.51 O ATOM 586 CB PRO A 37 -11.609 2.366 -6.166 1.00 11.42 C ATOM 587 CG PRO A 37 -12.888 1.501 -6.214 1.00 9.27 C ATOM 588 CD PRO A 37 -12.609 0.343 -5.238 1.00 8.33 C ATOM 0 HA PRO A 37 -10.213 0.990 -7.085 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.593 3.023 -5.297 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.512 3.000 -7.047 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.765 2.073 -5.911 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.080 1.133 -7.222 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.927 0.575 -4.222 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -13.120 -0.574 -5.530 1.00 8.33 H new ATOM 596 N PRO A 38 -8.115 2.063 -6.210 1.00 8.71 N ATOM 597 CA PRO A 38 -6.866 2.718 -5.653 1.00 9.08 C ATOM 598 C PRO A 38 -7.058 4.121 -5.180 1.00 9.28 C ATOM 599 O PRO A 38 -6.336 4.585 -4.329 1.00 6.50 O ATOM 600 CB PRO A 38 -5.933 2.690 -6.824 1.00 10.31 C ATOM 601 CG PRO A 38 -6.315 1.366 -7.588 1.00 10.81 C ATOM 602 CD PRO A 38 -7.813 1.247 -7.336 1.00 12.00 C ATOM 0 HA PRO A 38 -6.514 2.195 -4.763 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.062 3.567 -7.458 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.891 2.679 -6.504 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.089 1.434 -8.652 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.771 0.505 -7.201 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.377 1.573 -8.210 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.090 0.210 -7.146 1.00 12.00 H new ATOM 610 N ASP A 39 -8.157 4.782 -5.558 1.00 11.20 N ATOM 611 CA ASP A 39 -8.502 6.068 -5.015 1.00 14.96 C ATOM 612 C ASP A 39 -9.369 5.932 -3.780 1.00 13.99 C ATOM 613 O ASP A 39 -9.637 6.956 -3.140 1.00 13.75 O ATOM 614 CB ASP A 39 -9.355 6.886 -6.025 1.00 24.16 C ATOM 615 CG ASP A 39 -8.557 7.264 -7.258 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.464 7.929 -7.134 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.019 7.015 -8.385 1.00 35.55 O ATOM 0 H ASP A 39 -8.820 4.429 -6.248 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.556 6.560 -4.787 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.227 6.303 -6.321 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.725 7.789 -5.540 1.00 24.16 H new ATOM 622 N GLN A 40 -9.856 4.744 -3.344 1.00 11.60 N ATOM 623 CA GLN A 40 -10.406 4.517 -1.998 1.00 10.76 C ATOM 624 C GLN A 40 -9.383 3.753 -1.166 1.00 8.01 C ATOM 625 O GLN A 40 -9.465 3.724 0.045 1.00 8.96 O ATOM 626 CB GLN A 40 -11.665 3.581 -1.968 1.00 11.14 C ATOM 627 CG GLN A 40 -12.622 3.799 -0.777 1.00 14.85 C ATOM 628 CD GLN A 40 -13.836 2.849 -0.841 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.259 2.546 -1.948 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.297 2.425 0.374 1.00 18.16 N ATOM 0 H GLN A 40 -9.875 3.910 -3.931 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.662 5.511 -1.630 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.224 3.723 -2.893 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.327 2.545 -1.956 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.083 3.639 0.157 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.968 4.833 -0.772 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.853 2.755 1.231 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.085 1.779 0.423 1.00 18.16 H new ATOM 639 N GLN A 41 -8.294 3.193 -1.744 1.00 6.52 N ATOM 640 CA GLN A 41 -7.297 2.406 -1.001 1.00 3.87 C ATOM 641 C GLN A 41 -6.372 3.397 -0.312 1.00 4.79 C ATOM 642 O GLN A 41 -5.866 4.361 -0.898 1.00 6.34 O ATOM 643 CB GLN A 41 -6.477 1.506 -1.915 1.00 4.20 C ATOM 644 CG GLN A 41 -7.144 0.223 -2.391 1.00 3.20 C ATOM 645 CD GLN A 41 -6.099 -0.404 -3.355 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.898 -0.406 -3.150 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.539 -0.781 -4.560 1.00 7.13 N ATOM 0 H GLN A 41 -8.087 3.278 -2.739 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.809 1.757 -0.290 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.188 2.085 -2.792 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.558 1.238 -1.393 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.370 -0.443 -1.558 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.086 0.427 -2.900 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.540 -0.789 -4.758 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.874 -1.061 -5.281 1.00 7.13 H new ATOM 656 N ARG A 42 -6.007 3.146 1.002 1.00 5.73 N ATOM 657 CA ARG A 42 -5.024 3.971 1.787 1.00 6.97 C ATOM 658 C ARG A 42 -4.040 2.915 2.252 1.00 7.15 C ATOM 659 O ARG A 42 -4.384 1.952 2.945 1.00 7.33 O ATOM 660 CB ARG A 42 -5.734 4.894 2.734 1.00 13.23 C ATOM 661 CG ARG A 42 -6.198 6.202 2.057 1.00 21.27 C ATOM 662 CD ARG A 42 -6.640 7.217 3.077 1.00 26.14 C ATOM 663 NE ARG A 42 -6.893 8.493 2.346 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.999 9.727 2.867 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.294 9.933 4.159 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.793 10.806 2.147 1.00 36.39 N ATOM 0 H ARG A 42 -6.390 2.366 1.537 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.441 4.740 1.280 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.599 4.381 3.155 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.071 5.135 3.565 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.384 6.614 1.460 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.019 5.989 1.373 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.542 6.881 3.589 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.874 7.356 3.840 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.998 8.420 1.334 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.446 9.139 4.780 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -7.366 10.884 4.520 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.544 10.722 1.161 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.882 11.728 2.573 1.00 36.39 H new ATOM 680 N LEU A 43 -2.744 3.111 1.922 1.00 4.65 N ATOM 681 CA LEU A 43 -1.629 2.288 2.461 1.00 3.51 C ATOM 682 C LEU A 43 -1.031 3.038 3.599 1.00 5.56 C ATOM 683 O LEU A 43 -0.675 4.215 3.529 1.00 4.19 O ATOM 684 CB LEU A 43 -0.582 1.828 1.398 1.00 3.74 C ATOM 685 CG LEU A 43 -1.105 0.617 0.664 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.212 0.417 -0.499 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.223 -0.662 1.469 1.00 6.41 C ATOM 0 H LEU A 43 -2.438 3.840 1.277 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.031 1.336 2.809 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.385 2.636 0.693 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.364 1.591 1.884 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.139 0.826 0.390 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.545 -0.450 -1.069 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.240 1.302 -1.135 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.808 0.252 -0.151 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.609 -1.458 0.833 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.241 -0.945 1.849 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -1.904 -0.504 2.306 1.00 6.41 H new ATOM 699 N ILE A 44 -0.966 2.348 4.723 1.00 4.58 N ATOM 700 CA ILE A 44 -0.518 2.823 6.004 1.00 5.55 C ATOM 701 C ILE A 44 0.780 2.073 6.311 1.00 5.46 C ATOM 702 O ILE A 44 0.884 0.913 5.974 1.00 6.04 O ATOM 703 CB ILE A 44 -1.487 2.600 7.124 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.946 3.123 6.731 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.997 3.186 8.453 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.957 4.618 6.558 1.00 13.90 C ATOM 0 H ILE A 44 -1.248 1.368 4.758 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.395 3.904 5.940 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.555 1.524 7.283 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.271 2.644 5.807 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.659 2.838 7.505 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.738 2.996 9.230 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.052 2.719 8.730 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.852 4.261 8.345 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.962 4.946 6.291 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.656 5.094 7.491 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.262 4.898 5.767 1.00 13.90 H new ATOM 718 N PHE A 45 1.843 2.718 6.872 1.00 6.75 N ATOM 719 CA PHE A 45 3.057 1.988 7.255 1.00 4.70 C ATOM 720 C PHE A 45 3.430 2.442 8.650 1.00 6.34 C ATOM 721 O PHE A 45 3.931 3.548 8.915 1.00 5.45 O ATOM 722 CB PHE A 45 4.102 2.473 6.212 1.00 5.51 C ATOM 723 CG PHE A 45 5.473 1.811 6.396 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.651 0.437 6.212 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.504 2.546 7.015 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.836 -0.204 6.512 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.675 1.883 7.342 1.00 6.64 C ATOM 728 CZ PHE A 45 7.801 0.537 7.106 1.00 6.84 C ATOM 0 H PHE A 45 1.872 3.720 7.060 1.00 6.75 H new ATOM 0 HA PHE A 45 2.967 0.902 7.265 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.733 2.262 5.208 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.212 3.555 6.290 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.830 -0.145 5.820 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.384 3.598 7.229 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.987 -1.249 6.283 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.495 2.429 7.786 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.714 0.045 7.409 1.00 6.84 H new ATOM 738 N ALA A 46 3.170 1.594 9.670 1.00 6.53 N ATOM 739 CA ALA A 46 3.228 1.874 11.122 1.00 7.15 C ATOM 740 C ALA A 46 2.518 3.169 11.519 1.00 9.00 C ATOM 741 O ALA A 46 3.096 4.067 12.150 1.00 11.15 O ATOM 742 CB ALA A 46 4.686 1.848 11.702 1.00 8.99 C ATOM 0 H ALA A 46 2.895 0.629 9.488 1.00 6.53 H new ATOM 0 HA ALA A 46 2.680 1.048 11.575 1.00 7.15 H new ATOM 0 HB1 ALA A 46 4.656 2.061 12.771 1.00 8.99 H new ATOM 0 HB2 ALA A 46 5.124 0.863 11.540 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.291 2.602 11.198 1.00 8.99 H new ATOM 748 N GLY A 47 1.207 3.308 11.092 1.00 9.35 N ATOM 749 CA GLY A 47 0.333 4.491 11.493 1.00 11.68 C ATOM 750 C GLY A 47 0.520 5.690 10.616 1.00 11.14 C ATOM 751 O GLY A 47 -0.314 6.608 10.676 1.00 13.93 O ATOM 0 H GLY A 47 0.739 2.635 10.485 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.713 4.187 11.463 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.556 4.765 12.524 1.00 11.68 H new ATOM 755 N LYS A 48 1.540 5.685 9.750 1.00 10.47 N ATOM 756 CA LYS A 48 1.734 6.694 8.764 1.00 8.82 C ATOM 757 C LYS A 48 1.184 6.393 7.415 1.00 7.68 C ATOM 758 O LYS A 48 1.539 5.451 6.770 1.00 6.47 O ATOM 759 CB LYS A 48 3.298 7.085 8.702 1.00 9.74 C ATOM 760 CG LYS A 48 3.647 8.196 7.697 1.00 14.14 C ATOM 761 CD LYS A 48 4.803 9.148 8.086 1.00 16.32 C ATOM 762 CE LYS A 48 5.156 10.058 6.931 1.00 20.04 C ATOM 763 NZ LYS A 48 6.271 11.015 7.126 1.00 23.92 N ATOM 0 H LYS A 48 2.253 4.956 9.734 1.00 10.47 H new ATOM 0 HA LYS A 48 1.141 7.549 9.088 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.619 7.399 9.695 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.871 6.193 8.449 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.898 7.727 6.745 1.00 14.14 H new ATOM 0 HG3 LYS A 48 2.753 8.797 7.530 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.514 9.745 8.951 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.677 8.566 8.378 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.397 9.432 6.072 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.265 10.629 6.669 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.405 11.574 6.259 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.048 11.652 7.917 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.144 10.492 7.339 1.00 23.92 H new ATOM 777 N GLN A 49 0.296 7.291 6.902 1.00 8.89 N ATOM 778 CA GLN A 49 -0.243 7.245 5.561 1.00 7.18 C ATOM 779 C GLN A 49 0.803 7.378 4.515 1.00 8.23 C ATOM 780 O GLN A 49 1.650 8.267 4.610 1.00 9.70 O ATOM 781 CB GLN A 49 -1.367 8.288 5.313 1.00 11.67 C ATOM 782 CG GLN A 49 -2.140 7.949 4.026 1.00 15.82 C ATOM 783 CD GLN A 49 -3.209 9.045 3.684 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.143 9.277 4.471 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.954 9.709 2.536 1.00 20.67 N ATOM 0 H GLN A 49 -0.058 8.078 7.445 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.686 6.252 5.482 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.051 8.304 6.162 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.935 9.286 5.233 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.440 7.852 3.196 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.633 6.984 4.141 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.158 9.440 1.957 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.557 10.480 2.248 1.00 20.67 H new ATOM 794 N LEU A 50 0.764 6.590 3.420 1.00 6.51 N ATOM 795 CA LEU A 50 1.666 6.737 2.296 1.00 7.41 C ATOM 796 C LEU A 50 0.969 7.466 1.175 1.00 8.27 C ATOM 797 O LEU A 50 -0.186 7.296 0.928 1.00 8.34 O ATOM 798 CB LEU A 50 2.261 5.375 1.785 1.00 7.13 C ATOM 799 CG LEU A 50 2.847 4.455 2.926 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.372 3.120 2.276 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.002 5.092 3.690 1.00 9.11 C ATOM 0 H LEU A 50 0.092 5.831 3.306 1.00 6.51 H new ATOM 0 HA LEU A 50 2.517 7.321 2.648 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.481 4.827 1.256 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.049 5.585 1.062 1.00 7.13 H new ATOM 0 HG LEU A 50 2.039 4.283 3.638 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.780 2.473 3.053 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.549 2.611 1.775 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.151 3.351 1.549 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.354 4.403 4.458 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.816 5.313 3.000 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.663 6.016 4.159 1.00 9.11 H new ATOM 813 N GLU A 51 1.618 8.417 0.466 1.00 9.43 N ATOM 814 CA GLU A 51 0.889 9.343 -0.387 1.00 11.90 C ATOM 815 C GLU A 51 1.121 8.952 -1.851 1.00 11.49 C ATOM 816 O GLU A 51 2.247 8.731 -2.287 1.00 9.88 O ATOM 817 CB GLU A 51 1.209 10.804 -0.114 1.00 16.56 C ATOM 818 CG GLU A 51 1.256 11.226 1.343 1.00 26.06 C ATOM 819 CD GLU A 51 1.300 12.785 1.534 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.294 13.503 1.131 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.207 13.285 2.241 1.00 32.13 O ATOM 0 H GLU A 51 2.629 8.551 0.476 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.172 9.258 -0.154 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.174 11.032 -0.567 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.465 11.417 -0.623 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.382 10.828 1.858 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.133 10.784 1.815 1.00 26.06 H new ATOM 828 N ASP A 52 0.046 8.887 -2.669 1.00 12.71 N ATOM 829 CA ASP A 52 -0.075 8.310 -3.931 1.00 16.56 C ATOM 830 C ASP A 52 0.956 8.726 -4.997 1.00 15.83 C ATOM 831 O ASP A 52 1.502 7.899 -5.766 1.00 17.21 O ATOM 832 CB ASP A 52 -1.414 8.797 -4.491 1.00 21.05 C ATOM 833 CG ASP A 52 -2.572 8.518 -3.565 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.901 9.326 -2.666 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.202 7.455 -3.767 1.00 25.82 O ATOM 0 H ASP A 52 -0.839 9.303 -2.378 1.00 12.71 H new ATOM 0 HA ASP A 52 0.051 7.240 -3.769 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.355 9.869 -4.679 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.598 8.315 -5.451 1.00 21.05 H new ATOM 840 N GLY A 53 1.345 10.021 -5.010 1.00 15.00 N ATOM 841 CA GLY A 53 2.400 10.622 -5.876 1.00 11.77 C ATOM 842 C GLY A 53 3.888 10.377 -5.494 1.00 11.10 C ATOM 843 O GLY A 53 4.823 10.841 -6.169 1.00 11.25 O ATOM 0 H GLY A 53 0.917 10.711 -4.392 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.251 10.251 -6.890 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.236 11.699 -5.903 1.00 11.77 H new ATOM 847 N ARG A 54 4.134 9.655 -4.338 1.00 8.53 N ATOM 848 CA ARG A 54 5.450 9.489 -3.669 1.00 9.05 C ATOM 849 C ARG A 54 5.841 7.949 -3.890 1.00 8.96 C ATOM 850 O ARG A 54 5.035 7.099 -4.235 1.00 11.60 O ATOM 851 CB ARG A 54 5.412 9.763 -2.166 1.00 7.97 C ATOM 852 CG ARG A 54 5.015 11.259 -1.853 1.00 9.62 C ATOM 853 CD ARG A 54 6.006 12.243 -2.283 1.00 12.20 C ATOM 854 NE ARG A 54 5.467 13.556 -1.792 1.00 18.23 N ATOM 855 CZ ARG A 54 6.057 14.250 -0.771 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.320 14.052 -0.416 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.296 14.991 -0.024 1.00 23.38 N ATOM 0 H ARG A 54 3.387 9.165 -3.846 1.00 8.53 H new ATOM 0 HA ARG A 54 6.160 10.201 -4.090 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.697 9.090 -1.692 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.389 9.548 -1.732 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.065 11.480 -2.339 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.856 11.364 -0.780 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.987 12.032 -1.857 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.123 12.242 -3.367 1.00 12.20 H new ATOM 0 HE ARG A 54 4.633 13.943 -2.234 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.887 13.362 -0.910 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.724 14.589 0.351 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.294 15.041 -0.208 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.700 15.523 0.747 1.00 23.38 H new ATOM 871 N THR A 55 7.108 7.625 -3.771 1.00 9.05 N ATOM 872 CA THR A 55 7.741 6.373 -3.973 1.00 9.03 C ATOM 873 C THR A 55 7.925 5.805 -2.586 1.00 8.15 C ATOM 874 O THR A 55 7.972 6.563 -1.601 1.00 5.91 O ATOM 875 CB THR A 55 9.108 6.395 -4.721 1.00 11.15 C ATOM 876 OG1 THR A 55 10.126 7.143 -4.093 1.00 11.95 O ATOM 877 CG2 THR A 55 8.875 7.016 -6.095 1.00 11.71 C ATOM 0 H THR A 55 7.789 8.332 -3.496 1.00 9.05 H new ATOM 0 HA THR A 55 7.111 5.779 -4.635 1.00 9.03 H new ATOM 0 HB THR A 55 9.453 5.361 -4.749 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.889 7.232 -4.701 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.816 7.046 -6.645 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.151 6.417 -6.647 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.492 8.030 -5.976 1.00 11.71 H new ATOM 885 N LEU A 56 8.071 4.471 -2.477 1.00 6.91 N ATOM 886 CA LEU A 56 8.471 3.766 -1.277 1.00 8.29 C ATOM 887 C LEU A 56 9.875 4.193 -0.771 1.00 8.05 C ATOM 888 O LEU A 56 10.091 4.490 0.401 1.00 10.17 O ATOM 889 CB LEU A 56 8.546 2.259 -1.705 1.00 6.60 C ATOM 890 CG LEU A 56 7.279 1.597 -2.258 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.526 0.213 -2.752 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.098 1.589 -1.320 1.00 8.64 C ATOM 0 H LEU A 56 7.903 3.843 -3.263 1.00 6.91 H new ATOM 0 HA LEU A 56 7.768 3.973 -0.470 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.326 2.166 -2.460 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.871 1.683 -0.839 1.00 6.60 H new ATOM 0 HG LEU A 56 7.010 2.242 -3.094 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.596 -0.209 -3.132 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.267 0.239 -3.551 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.897 -0.405 -1.934 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.253 1.099 -1.803 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.359 1.048 -0.411 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.827 2.614 -1.067 1.00 8.64 H new ATOM 904 N SER A 57 10.754 4.372 -1.693 1.00 8.92 N ATOM 905 CA SER A 57 12.032 5.011 -1.472 1.00 9.00 C ATOM 906 C SER A 57 12.057 6.309 -0.668 1.00 9.44 C ATOM 907 O SER A 57 13.015 6.588 0.085 1.00 10.91 O ATOM 908 CB SER A 57 12.759 5.279 -2.766 1.00 10.32 C ATOM 909 OG SER A 57 14.161 5.594 -2.554 1.00 13.59 O ATOM 0 H SER A 57 10.612 4.073 -2.658 1.00 8.92 H new ATOM 0 HA SER A 57 12.525 4.262 -0.853 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.679 4.406 -3.413 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.277 6.107 -3.286 1.00 10.32 H new ATOM 0 HG SER A 57 14.593 5.759 -3.418 1.00 13.59 H new ATOM 915 N ASP A 58 11.052 7.205 -0.867 1.00 9.11 N ATOM 916 CA ASP A 58 10.892 8.381 -0.154 1.00 7.91 C ATOM 917 C ASP A 58 10.651 8.210 1.328 1.00 9.12 C ATOM 918 O ASP A 58 11.144 9.016 2.147 1.00 8.61 O ATOM 919 CB ASP A 58 9.775 9.268 -0.709 1.00 8.41 C ATOM 920 CG ASP A 58 10.090 9.595 -2.184 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.239 9.983 -2.537 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.168 9.533 -3.028 1.00 11.70 O ATOM 0 H ASP A 58 10.330 7.067 -1.574 1.00 9.11 H new ATOM 0 HA ASP A 58 11.862 8.861 -0.283 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.814 8.759 -0.632 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.697 10.186 -0.127 1.00 8.41 H new ATOM 927 N TYR A 59 10.013 7.064 1.759 1.00 7.97 N ATOM 928 CA TYR A 59 9.784 6.745 3.125 1.00 8.45 C ATOM 929 C TYR A 59 10.771 5.728 3.657 1.00 10.98 C ATOM 930 O TYR A 59 10.739 5.274 4.804 1.00 12.95 O ATOM 931 CB TYR A 59 8.366 6.056 3.238 1.00 7.94 C ATOM 932 CG TYR A 59 7.260 6.937 2.725 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.811 8.024 3.492 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.576 6.658 1.583 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.864 8.918 3.034 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.548 7.513 1.118 1.00 6.52 C ATOM 937 CZ TYR A 59 5.215 8.657 1.838 1.00 6.76 C ATOM 938 OH TYR A 59 4.208 9.557 1.365 1.00 7.63 O ATOM 0 H TYR A 59 9.657 6.357 1.116 1.00 7.97 H new ATOM 0 HA TYR A 59 9.872 7.673 3.690 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.373 5.122 2.677 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.171 5.801 4.280 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.223 8.166 4.480 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.821 5.769 1.021 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.632 9.808 3.600 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.022 7.278 0.205 1.00 6.52 H new ATOM 0 HH TYR A 59 4.599 10.446 1.236 1.00 7.63 H new ATOM 948 N ASN A 60 11.808 5.314 2.847 1.00 12.38 N ATOM 949 CA ASN A 60 12.840 4.343 3.255 1.00 13.94 C ATOM 950 C ASN A 60 12.380 3.050 3.657 1.00 14.16 C ATOM 951 O ASN A 60 12.757 2.474 4.651 1.00 14.26 O ATOM 952 CB ASN A 60 13.877 4.905 4.172 1.00 19.23 C ATOM 953 CG ASN A 60 14.648 5.967 3.398 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.295 5.712 2.350 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.608 7.211 3.989 1.00 24.09 N ATOM 0 H ASN A 60 11.933 5.657 1.895 1.00 12.38 H new ATOM 0 HA ASN A 60 13.342 4.143 2.308 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.411 5.339 5.057 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.549 4.119 4.518 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.122 7.989 3.576 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.064 7.354 4.840 1.00 24.09 H new ATOM 962 N ILE A 61 11.447 2.428 2.888 1.00 11.08 N ATOM 963 CA ILE A 61 10.848 1.153 3.178 1.00 11.78 C ATOM 964 C ILE A 61 11.607 -0.013 2.506 1.00 13.74 C ATOM 965 O ILE A 61 11.907 0.088 1.313 1.00 14.60 O ATOM 966 CB ILE A 61 9.382 0.934 2.703 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.530 2.082 3.200 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.810 -0.443 3.097 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.157 2.142 2.601 1.00 11.42 C ATOM 0 H ILE A 61 11.097 2.839 2.023 1.00 11.08 H new ATOM 0 HA ILE A 61 10.887 1.163 4.267 1.00 11.78 H new ATOM 0 HB ILE A 61 9.372 0.926 1.613 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.437 2.006 4.283 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.046 3.019 2.989 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.786 -0.529 2.735 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.419 -1.230 2.653 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.821 -0.544 4.182 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.617 2.994 3.014 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.236 2.252 1.519 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.618 1.224 2.834 1.00 11.42 H new ATOM 981 N GLN A 62 11.963 -1.068 3.215 1.00 13.97 N ATOM 982 CA GLN A 62 12.817 -2.170 2.825 1.00 15.52 C ATOM 983 C GLN A 62 12.039 -3.469 2.954 1.00 13.94 C ATOM 984 O GLN A 62 10.912 -3.515 3.549 1.00 12.15 O ATOM 985 CB GLN A 62 14.123 -2.225 3.718 1.00 19.53 C ATOM 986 CG GLN A 62 14.970 -0.953 3.635 1.00 26.38 C ATOM 987 CD GLN A 62 16.230 -1.049 4.528 1.00 30.61 C ATOM 988 OE1 GLN A 62 17.172 -1.746 4.186 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.211 -0.292 5.626 1.00 32.71 N ATOM 0 H GLN A 62 11.627 -1.184 4.171 1.00 13.97 H new ATOM 0 HA GLN A 62 13.129 -2.025 1.791 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.837 -2.395 4.756 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.729 -3.077 3.410 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.268 -0.781 2.601 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.371 -0.095 3.941 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.386 0.265 5.847 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.022 -0.270 6.245 1.00 32.71 H new ATOM 998 N LYS A 63 12.561 -4.519 2.371 1.00 11.73 N ATOM 999 CA LYS A 63 12.054 -5.857 2.261 1.00 11.97 C ATOM 1000 C LYS A 63 11.612 -6.464 3.557 1.00 10.41 C ATOM 1001 O LYS A 63 12.237 -6.132 4.626 1.00 9.59 O ATOM 1002 CB LYS A 63 13.123 -6.692 1.557 1.00 13.73 C ATOM 1003 CG LYS A 63 14.452 -7.035 2.203 1.00 16.98 C ATOM 1004 CD LYS A 63 15.322 -7.875 1.246 1.00 20.19 C ATOM 1005 CE LYS A 63 16.672 -8.393 1.755 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.188 -9.464 0.936 1.00 25.97 N ATOM 0 H LYS A 63 13.465 -4.441 1.905 1.00 11.73 H new ATOM 0 HA LYS A 63 11.134 -5.834 1.677 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.653 -7.639 1.291 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.354 -6.178 0.624 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.978 -6.119 2.472 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.281 -7.588 3.127 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.733 -8.736 0.931 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.511 -7.275 0.356 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.390 -7.573 1.774 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.562 -8.743 2.781 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.102 -9.783 1.317 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.516 -10.258 0.938 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.319 -9.124 -0.038 1.00 25.97 H new ATOM 1020 N GLU A 64 10.583 -7.239 3.480 1.00 10.04 N ATOM 1021 CA GLU A 64 10.074 -7.999 4.580 1.00 10.94 C ATOM 1022 C GLU A 64 9.240 -7.186 5.557 1.00 9.74 C ATOM 1023 O GLU A 64 9.030 -7.597 6.675 1.00 9.42 O ATOM 1024 CB GLU A 64 11.133 -8.922 5.249 1.00 18.31 C ATOM 1025 CG GLU A 64 11.877 -9.829 4.213 1.00 24.16 C ATOM 1026 CD GLU A 64 12.734 -10.853 4.916 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.190 -10.731 6.085 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.179 -11.815 4.146 1.00 32.61 O ATOM 0 H GLU A 64 10.051 -7.368 2.619 1.00 10.04 H new ATOM 0 HA GLU A 64 9.359 -8.692 4.135 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.862 -8.309 5.779 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.644 -9.551 5.993 1.00 18.31 H new ATOM 0 HG2 GLU A 64 11.150 -10.332 3.575 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.498 -9.213 3.563 1.00 24.16 H new ATOM 1035 N SER A 65 8.709 -5.966 5.174 1.00 6.85 N ATOM 1036 CA SER A 65 8.102 -5.042 6.118 1.00 6.90 C ATOM 1037 C SER A 65 6.614 -5.202 5.890 1.00 4.72 C ATOM 1038 O SER A 65 6.182 -5.575 4.811 1.00 3.91 O ATOM 1039 CB SER A 65 8.540 -3.589 5.887 1.00 7.28 C ATOM 1040 OG SER A 65 9.950 -3.483 6.073 1.00 10.56 O ATOM 0 H SER A 65 8.707 -5.633 4.210 1.00 6.85 H new ATOM 0 HA SER A 65 8.404 -5.263 7.142 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.270 -3.272 4.879 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.020 -2.927 6.579 1.00 7.28 H new ATOM 0 HG SER A 65 10.404 -3.616 5.215 1.00 10.56 H new ATOM 1046 N THR A 66 5.898 -4.924 6.980 1.00 4.48 N ATOM 1047 CA THR A 66 4.441 -5.103 6.986 1.00 3.80 C ATOM 1048 C THR A 66 3.804 -3.747 6.866 1.00 4.60 C ATOM 1049 O THR A 66 3.908 -2.946 7.787 1.00 5.33 O ATOM 1050 CB THR A 66 3.932 -5.848 8.181 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.307 -7.226 8.162 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.437 -5.902 8.124 1.00 3.40 C ATOM 0 H THR A 66 6.291 -4.580 7.856 1.00 4.48 H new ATOM 0 HA THR A 66 4.169 -5.729 6.137 1.00 3.80 H new ATOM 0 HB THR A 66 4.338 -5.332 9.051 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.955 -7.672 8.961 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.059 -6.443 8.991 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.036 -4.888 8.126 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.126 -6.414 7.213 1.00 3.40 H new ATOM 1060 N LEU A 67 3.082 -3.461 5.770 1.00 4.17 N ATOM 1061 CA LEU A 67 2.261 -2.335 5.428 1.00 3.85 C ATOM 1062 C LEU A 67 0.888 -2.762 5.951 1.00 3.80 C ATOM 1063 O LEU A 67 0.572 -3.955 5.978 1.00 5.54 O ATOM 1064 CB LEU A 67 2.113 -2.134 3.873 1.00 7.18 C ATOM 1065 CG LEU A 67 3.180 -1.269 3.282 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.626 -1.929 3.265 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.768 -0.965 1.796 1.00 11.66 C ATOM 0 H LEU A 67 3.076 -4.131 5.001 1.00 4.17 H new ATOM 0 HA LEU A 67 2.675 -1.410 5.830 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.133 -3.108 3.385 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.139 -1.692 3.662 1.00 7.18 H new ATOM 0 HG LEU A 67 3.253 -0.378 3.906 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.338 -1.234 2.820 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.933 -2.159 4.285 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.600 -2.847 2.678 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.525 -0.334 1.330 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.685 -1.901 1.243 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.808 -0.449 1.783 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.018 -1.791 6.238 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.372 -1.907 6.628 1.00 4.17 C ATOM 1081 C HIS A 68 -2.198 -1.352 5.495 1.00 5.32 C ATOM 1082 O HIS A 68 -1.777 -0.315 4.953 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.571 -1.252 8.057 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.432 -2.359 9.091 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.253 -2.692 9.752 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.366 -3.266 9.526 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.502 -3.731 10.543 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.814 -4.096 10.477 1.00 16.30 N ATOM 0 H HIS A 68 0.256 -0.810 6.183 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.710 -2.933 6.777 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.829 -0.472 8.228 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.551 -0.781 8.130 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.386 -3.321 9.174 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.238 -4.222 11.158 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -2.284 -4.824 11.014 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.299 -2.033 5.028 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.274 -1.524 4.112 1.00 3.97 C ATOM 1098 C LEU A 69 -5.574 -1.165 4.799 1.00 5.07 C ATOM 1099 O LEU A 69 -6.115 -1.945 5.559 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.635 -2.619 3.076 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.773 -2.320 2.121 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.474 -1.200 1.149 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.036 -3.624 1.291 1.00 9.96 C ATOM 0 H LEU A 69 -3.501 -2.990 5.318 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.833 -0.638 3.655 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.744 -2.831 2.484 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.881 -3.531 3.620 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.630 -2.003 2.715 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.334 -1.044 0.498 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.266 -0.284 1.702 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.606 -1.464 0.545 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.851 -3.450 0.589 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.134 -3.893 0.741 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.305 -4.437 1.966 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.113 0.029 4.580 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.382 0.558 5.050 1.00 6.26 C ATOM 1117 C VAL A 70 -8.124 1.242 3.979 1.00 9.22 C ATOM 1118 O VAL A 70 -7.540 1.599 2.966 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.275 1.581 6.270 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.577 0.832 7.357 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.572 2.959 5.986 1.00 8.54 C ATOM 0 H VAL A 70 -5.620 0.717 4.011 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.906 -0.333 5.395 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.285 1.899 6.529 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.468 1.475 8.230 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.161 -0.048 7.625 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.591 0.521 7.010 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.566 3.559 6.896 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.547 2.784 5.660 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.116 3.491 5.205 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.420 1.507 4.137 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.229 2.295 3.242 1.00 16.06 C ATOM 1133 C LEU A 71 -9.970 3.834 3.326 1.00 18.09 C ATOM 1134 O LEU A 71 -8.972 4.294 3.851 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.707 1.966 3.282 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.991 0.511 3.206 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.541 0.384 3.363 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.542 -0.087 1.914 1.00 19.57 C ATOM 0 H LEU A 71 -9.949 1.155 4.935 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.880 1.985 2.257 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.135 2.364 4.202 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.206 2.469 2.454 1.00 17.10 H new ATOM 0 HG LEU A 71 -11.449 -0.030 3.981 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.826 -0.667 3.317 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.845 0.801 4.323 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.034 0.930 2.559 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -11.772 -1.152 1.907 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.059 0.401 1.088 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.467 0.053 1.802 1.00 19.57 H new