USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=15 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 55 THR OG1 : rot 128:sc= 1.41 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.04 USER MOD Set 2.1: A 7 THR OG1 : rot 111:sc= 0.964 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 1 MET CE :methyl -145:sc= -0.0405 (180deg=-0.746) USER MOD Single : A 1 MET N :NH3+ 172:sc= 1.07 (180deg=1.03) USER MOD Single : A 2 GLN : amide:sc= -0.0201 K(o=-0.02,f=-1.5) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -118:sc= 1.21 (180deg=-1.12!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0375 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00398 USER MOD Single : A 22 THR OG1 : rot -170:sc= -0.0245 USER MOD Single : A 25 ASN : amide:sc= -0.605 X(o=-0.61,f=-0.62) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 1.22 (180deg=1.08) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.345 X(o=-0.34,f=-0.092) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.424 K(o=-0.42,f=-1.3) USER MOD Single : A 41 GLN : amide:sc= -0.106 K(o=-0.11,f=-1.9) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.605 K(o=0.61,f=-6.7!) USER MOD Single : A 59 TYR OH : rot 124:sc= 0.0534 USER MOD Single : A 60 ASN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.477 K(o=0.48,f=-0.039) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 82:sc= 1.27 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 -13.046 4.099 -4.427 1.00 9.67 N ATOM 2 CA MET A 1 -12.668 4.774 -3.165 1.00 10.38 C ATOM 3 C MET A 1 -11.364 5.491 -3.220 1.00 9.62 C ATOM 4 O MET A 1 -10.502 5.199 -4.048 1.00 9.62 O ATOM 5 CB MET A 1 -12.618 3.795 -1.980 1.00 13.77 C ATOM 6 CG MET A 1 -11.361 2.937 -1.822 1.00 16.29 C ATOM 7 SD MET A 1 -11.651 1.697 -0.525 1.00 17.17 S ATOM 8 CE MET A 1 -10.226 0.573 -0.571 1.00 16.11 C ATOM 0 H1 MET A 1 -13.892 3.515 -4.268 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.250 4.813 -5.155 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.262 3.494 -4.746 1.00 9.67 H new ATOM 0 HA MET A 1 -13.457 5.512 -3.021 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.749 4.370 -1.063 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.474 3.125 -2.061 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.119 2.446 -2.765 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.508 3.563 -1.560 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.554 -0.440 -0.338 1.00 16.11 H new ATOM 0 HE2 MET A 1 -9.781 0.590 -1.566 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.486 0.893 0.163 1.00 16.11 H new ATOM 20 N GLN A 2 -11.104 6.407 -2.269 1.00 9.27 N ATOM 21 CA GLN A 2 -9.854 7.066 -2.051 1.00 9.07 C ATOM 22 C GLN A 2 -9.163 6.349 -0.942 1.00 8.72 C ATOM 23 O GLN A 2 -9.737 5.942 0.067 1.00 8.22 O ATOM 24 CB GLN A 2 -9.875 8.512 -1.527 1.00 14.46 C ATOM 25 CG GLN A 2 -10.691 9.421 -2.448 1.00 17.01 C ATOM 26 CD GLN A 2 -10.442 10.864 -2.032 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.604 11.243 -1.216 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.306 11.758 -2.583 1.00 19.49 N ATOM 0 H GLN A 2 -11.819 6.707 -1.606 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.402 7.068 -3.043 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.299 8.532 -0.523 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.855 8.889 -1.450 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -10.400 9.269 -3.487 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.752 9.182 -2.376 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.001 11.444 -3.260 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.259 12.742 -2.319 1.00 19.49 H new ATOM 37 N ILE A 3 -7.854 6.088 -1.108 1.00 5.87 N ATOM 38 CA ILE A 3 -7.003 5.659 -0.042 1.00 5.07 C ATOM 39 C ILE A 3 -5.757 6.474 -0.021 1.00 4.01 C ATOM 40 O ILE A 3 -5.314 6.971 -1.056 1.00 4.61 O ATOM 41 CB ILE A 3 -6.700 4.201 0.137 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.981 3.527 -1.044 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.017 3.515 0.538 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.768 2.020 -0.907 1.00 10.83 C ATOM 0 H ILE A 3 -7.376 6.177 -2.005 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.634 5.836 0.829 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.956 4.090 0.926 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.554 3.715 -1.952 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.010 4.004 -1.176 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.843 2.448 0.679 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.385 3.949 1.468 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.757 3.661 -0.249 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -5.254 1.643 -1.791 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -5.165 1.817 -0.022 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.733 1.523 -0.810 1.00 10.83 H new ATOM 56 N PHE A 4 -5.134 6.672 1.154 1.00 4.55 N ATOM 57 CA PHE A 4 -4.021 7.534 1.406 1.00 4.68 C ATOM 58 C PHE A 4 -2.801 6.790 1.827 1.00 5.30 C ATOM 59 O PHE A 4 -2.718 6.162 2.881 1.00 5.58 O ATOM 60 CB PHE A 4 -4.343 8.386 2.646 1.00 4.83 C ATOM 61 CG PHE A 4 -5.640 9.113 2.554 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.046 9.796 1.432 1.00 6.69 C ATOM 63 CD2 PHE A 4 -6.342 9.302 3.721 1.00 8.34 C ATOM 64 CE1 PHE A 4 -7.298 10.362 1.382 1.00 9.10 C ATOM 65 CE2 PHE A 4 -7.481 10.072 3.739 1.00 10.61 C ATOM 66 CZ PHE A 4 -8.015 10.501 2.547 1.00 8.90 C ATOM 0 H PHE A 4 -5.436 6.187 1.999 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.851 8.089 0.483 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.360 7.741 3.524 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.541 9.109 2.797 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.379 9.888 0.587 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -5.995 8.841 4.634 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -7.712 10.693 0.441 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -7.949 10.336 4.676 1.00 10.61 H new ATOM 0 HZ PHE A 4 -8.998 10.947 2.526 1.00 8.90 H new ATOM 76 N VAL A 5 -1.784 6.790 0.947 1.00 4.44 N ATOM 77 CA VAL A 5 -0.523 6.171 1.211 1.00 3.87 C ATOM 78 C VAL A 5 0.414 7.225 1.692 1.00 4.93 C ATOM 79 O VAL A 5 0.632 8.214 0.994 1.00 6.84 O ATOM 80 CB VAL A 5 0.148 5.506 0.046 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.562 4.984 0.354 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.656 4.260 -0.362 1.00 9.13 C ATOM 0 H VAL A 5 -1.840 7.231 0.029 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.742 5.384 1.932 1.00 3.87 H new ATOM 0 HB VAL A 5 0.203 6.273 -0.727 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.980 4.517 -0.538 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.198 5.815 0.660 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.512 4.250 1.158 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.170 3.775 -1.209 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.702 3.566 0.477 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.667 4.555 -0.644 1.00 9.13 H new ATOM 92 N LYS A 6 0.987 7.093 2.902 1.00 6.04 N ATOM 93 CA LYS A 6 1.743 8.137 3.521 1.00 6.12 C ATOM 94 C LYS A 6 3.186 7.799 3.680 1.00 6.57 C ATOM 95 O LYS A 6 3.455 6.710 4.185 1.00 5.76 O ATOM 96 CB LYS A 6 0.970 8.661 4.743 1.00 7.45 C ATOM 97 CG LYS A 6 1.742 9.729 5.521 1.00 11.12 C ATOM 98 CD LYS A 6 0.988 10.455 6.637 1.00 14.54 C ATOM 99 CE LYS A 6 -0.184 11.301 6.136 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.845 12.065 7.217 1.00 20.55 N ATOM 0 H LYS A 6 0.924 6.243 3.462 1.00 6.04 H new ATOM 0 HA LYS A 6 1.832 9.002 2.864 1.00 6.12 H new ATOM 0 HB2 LYS A 6 0.017 9.076 4.414 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.742 7.828 5.408 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.624 9.259 5.957 1.00 11.12 H new ATOM 0 HG3 LYS A 6 2.097 10.476 4.811 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.615 9.720 7.350 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.684 11.097 7.176 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.174 11.994 5.374 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.916 10.651 5.657 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.631 12.619 6.820 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.213 11.406 7.933 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.157 12.707 7.659 1.00 20.55 H new ATOM 114 N THR A 7 4.037 8.770 3.305 1.00 7.41 N ATOM 115 CA THR A 7 5.444 8.563 3.452 1.00 7.48 C ATOM 116 C THR A 7 5.973 8.868 4.811 1.00 8.75 C ATOM 117 O THR A 7 5.257 9.391 5.664 1.00 8.58 O ATOM 118 CB THR A 7 6.201 9.268 2.366 1.00 9.61 C ATOM 119 OG1 THR A 7 6.120 10.685 2.389 1.00 11.78 O ATOM 120 CG2 THR A 7 5.609 8.882 1.000 1.00 9.17 C ATOM 0 H THR A 7 3.764 9.671 2.912 1.00 7.41 H new ATOM 0 HA THR A 7 5.607 7.491 3.340 1.00 7.48 H new ATOM 0 HB THR A 7 7.236 8.965 2.528 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.993 11.059 2.631 1.00 11.78 H new ATOM 0 HG21 THR A 7 6.157 9.393 0.208 1.00 9.17 H new ATOM 0 HG22 THR A 7 5.690 7.804 0.860 1.00 9.17 H new ATOM 0 HG23 THR A 7 4.560 9.175 0.962 1.00 9.17 H new ATOM 128 N LEU A 8 7.255 8.587 5.104 1.00 9.84 N ATOM 129 CA LEU A 8 7.823 8.827 6.395 1.00 14.15 C ATOM 130 C LEU A 8 8.158 10.234 6.752 1.00 17.37 C ATOM 131 O LEU A 8 8.247 10.626 7.914 1.00 17.01 O ATOM 132 CB LEU A 8 9.144 8.051 6.531 1.00 16.63 C ATOM 133 CG LEU A 8 9.133 6.554 6.178 1.00 18.88 C ATOM 134 CD1 LEU A 8 10.444 6.129 5.496 1.00 18.59 C ATOM 135 CD2 LEU A 8 8.973 5.730 7.467 1.00 19.31 C ATOM 0 H LEU A 8 7.910 8.186 4.432 1.00 9.84 H new ATOM 0 HA LEU A 8 7.023 8.510 7.064 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.886 8.539 5.899 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.487 8.150 7.561 1.00 16.63 H new ATOM 0 HG LEU A 8 8.304 6.377 5.493 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.403 5.066 5.260 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.578 6.700 4.577 1.00 18.59 H new ATOM 0 HD13 LEU A 8 11.282 6.320 6.167 1.00 18.59 H new ATOM 0 HD21 LEU A 8 8.965 4.668 7.221 1.00 19.31 H new ATOM 0 HD22 LEU A 8 9.805 5.940 8.139 1.00 19.31 H new ATOM 0 HD23 LEU A 8 8.036 5.997 7.955 1.00 19.31 H new ATOM 147 N THR A 9 8.479 10.987 5.684 1.00 18.33 N ATOM 148 CA THR A 9 8.657 12.405 5.626 1.00 19.24 C ATOM 149 C THR A 9 7.323 13.030 5.847 1.00 19.48 C ATOM 150 O THR A 9 7.132 13.567 6.937 1.00 23.14 O ATOM 151 CB THR A 9 9.306 12.907 4.370 1.00 18.97 C ATOM 152 OG1 THR A 9 8.634 12.462 3.201 1.00 20.24 O ATOM 153 CG2 THR A 9 10.720 12.303 4.339 1.00 19.70 C ATOM 0 H THR A 9 8.628 10.557 4.771 1.00 18.33 H new ATOM 0 HA THR A 9 9.363 12.690 6.406 1.00 19.24 H new ATOM 0 HB THR A 9 9.292 13.997 4.377 1.00 18.97 H new ATOM 0 HG1 THR A 9 9.090 12.814 2.408 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.239 12.638 3.441 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.274 12.627 5.220 1.00 19.70 H new ATOM 0 HG23 THR A 9 10.651 11.215 4.334 1.00 19.70 H new ATOM 161 N GLY A 10 6.348 12.825 4.943 1.00 19.43 N ATOM 162 CA GLY A 10 5.002 13.224 5.216 1.00 18.74 C ATOM 163 C GLY A 10 4.503 13.775 3.925 1.00 17.62 C ATOM 164 O GLY A 10 4.009 14.899 3.861 1.00 19.74 O ATOM 0 H GLY A 10 6.489 12.388 4.032 1.00 19.43 H new ATOM 0 HA2 GLY A 10 4.398 12.379 5.546 1.00 18.74 H new ATOM 0 HA3 GLY A 10 4.963 13.972 6.008 1.00 18.74 H new ATOM 168 N LYS A 11 4.632 13.036 2.808 1.00 13.56 N ATOM 169 CA LYS A 11 3.939 13.153 1.563 1.00 11.91 C ATOM 170 C LYS A 11 2.811 12.179 1.549 1.00 10.18 C ATOM 171 O LYS A 11 2.970 11.003 1.873 1.00 9.10 O ATOM 172 CB LYS A 11 4.900 13.006 0.371 1.00 13.43 C ATOM 173 CG LYS A 11 4.311 13.156 -1.033 1.00 16.69 C ATOM 174 CD LYS A 11 5.323 13.035 -2.174 1.00 17.92 C ATOM 175 CE LYS A 11 4.500 13.230 -3.449 1.00 20.81 C ATOM 176 NZ LYS A 11 5.137 12.835 -4.725 1.00 21.93 N ATOM 0 H LYS A 11 5.302 12.267 2.779 1.00 13.56 H new ATOM 0 HA LYS A 11 3.515 14.152 1.459 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.692 13.746 0.484 1.00 13.43 H new ATOM 0 HB3 LYS A 11 5.369 12.024 0.436 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.539 12.399 -1.170 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.821 14.127 -1.103 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.106 13.788 -2.090 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.814 12.062 -2.165 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.573 12.666 -3.344 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.226 14.283 -3.518 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.231 13.669 -5.339 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.079 12.438 -4.534 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 4.549 12.120 -5.200 1.00 21.93 H new ATOM 190 N THR A 12 1.567 12.625 1.297 1.00 9.63 N ATOM 191 CA THR A 12 0.437 11.755 1.195 1.00 9.85 C ATOM 192 C THR A 12 0.209 11.547 -0.263 1.00 11.66 C ATOM 193 O THR A 12 0.065 12.555 -0.954 1.00 12.33 O ATOM 194 CB THR A 12 -0.858 12.221 1.790 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.706 12.675 3.127 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.900 11.094 1.694 1.00 9.63 C ATOM 0 H THR A 12 1.342 13.611 1.161 1.00 9.63 H new ATOM 0 HA THR A 12 0.694 10.869 1.775 1.00 9.85 H new ATOM 0 HB THR A 12 -1.206 13.081 1.217 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.574 12.970 3.473 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.842 11.432 2.126 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.055 10.830 0.648 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.543 10.221 2.240 1.00 9.63 H new ATOM 204 N ILE A 13 0.108 10.316 -0.794 1.00 10.42 N ATOM 205 CA ILE A 13 -0.449 9.927 -2.053 1.00 11.84 C ATOM 206 C ILE A 13 -1.875 9.519 -1.911 1.00 10.55 C ATOM 207 O ILE A 13 -2.135 8.535 -1.221 1.00 11.92 O ATOM 208 CB ILE A 13 0.378 8.816 -2.628 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.841 9.237 -2.846 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.194 8.455 -4.010 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.861 8.812 -1.790 1.00 16.46 C ATOM 0 H ILE A 13 0.456 9.505 -0.282 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.430 10.779 -2.732 1.00 11.84 H new ATOM 0 HB ILE A 13 0.348 7.982 -1.926 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.166 8.839 -3.807 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.870 10.324 -2.924 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.393 7.648 -4.447 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.230 8.133 -3.902 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.151 9.328 -4.661 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.849 9.176 -2.071 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.581 9.232 -0.824 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.881 7.724 -1.721 1.00 16.46 H new ATOM 223 N THR A 14 -2.831 10.241 -2.523 1.00 9.39 N ATOM 224 CA THR A 14 -4.153 9.717 -2.679 1.00 9.63 C ATOM 225 C THR A 14 -4.274 8.859 -3.891 1.00 11.20 C ATOM 226 O THR A 14 -3.974 9.345 -4.980 1.00 11.63 O ATOM 227 CB THR A 14 -5.256 10.707 -2.908 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.196 11.687 -1.883 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.683 10.178 -2.686 1.00 11.66 C ATOM 0 H THR A 14 -2.692 11.176 -2.906 1.00 9.39 H new ATOM 0 HA THR A 14 -4.273 9.213 -1.720 1.00 9.63 H new ATOM 0 HB THR A 14 -5.104 11.024 -3.940 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.910 12.345 -2.017 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.401 10.975 -2.879 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.873 9.347 -3.365 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.788 9.836 -1.656 1.00 11.66 H new ATOM 237 N LEU A 15 -4.736 7.617 -3.659 1.00 8.29 N ATOM 238 CA LEU A 15 -4.861 6.576 -4.630 1.00 9.03 C ATOM 239 C LEU A 15 -6.328 6.341 -4.747 1.00 8.59 C ATOM 240 O LEU A 15 -6.984 6.135 -3.727 1.00 7.79 O ATOM 241 CB LEU A 15 -4.202 5.234 -4.269 1.00 11.08 C ATOM 242 CG LEU A 15 -2.676 5.354 -4.117 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.170 4.028 -3.523 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.991 5.661 -5.459 1.00 15.88 C ATOM 0 H LEU A 15 -5.042 7.322 -2.732 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.353 6.903 -5.537 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.629 4.861 -3.338 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.431 4.500 -5.042 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.431 6.187 -3.458 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.088 4.074 -3.400 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.639 3.861 -2.553 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.424 3.208 -4.195 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.914 5.738 -5.309 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.202 4.860 -6.167 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.370 6.603 -5.854 1.00 15.88 H new ATOM 256 N GLU A 16 -6.848 6.358 -5.987 1.00 11.04 N ATOM 257 CA GLU A 16 -8.230 6.127 -6.274 1.00 11.50 C ATOM 258 C GLU A 16 -8.263 4.704 -6.712 1.00 10.13 C ATOM 259 O GLU A 16 -7.652 4.414 -7.739 1.00 9.83 O ATOM 260 CB GLU A 16 -8.941 6.989 -7.331 1.00 17.22 C ATOM 261 CG GLU A 16 -9.240 8.390 -6.793 1.00 23.33 C ATOM 262 CD GLU A 16 -9.555 9.446 -7.843 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.552 9.367 -8.609 1.00 28.86 O ATOM 264 OE2 GLU A 16 -8.710 10.377 -7.925 1.00 28.90 O ATOM 0 H GLU A 16 -6.287 6.539 -6.819 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.785 6.396 -5.375 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.318 7.064 -8.222 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.871 6.506 -7.632 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.084 8.323 -6.107 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.382 8.727 -6.211 1.00 23.33 H new ATOM 271 N VAL A 17 -8.857 3.794 -5.918 1.00 8.99 N ATOM 272 CA VAL A 17 -8.761 2.383 -6.125 1.00 8.85 C ATOM 273 C VAL A 17 -10.103 1.749 -5.990 1.00 8.04 C ATOM 274 O VAL A 17 -10.968 2.362 -5.368 1.00 8.99 O ATOM 275 CB VAL A 17 -7.860 1.755 -5.103 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.400 1.899 -5.567 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.097 2.182 -3.645 1.00 10.54 C ATOM 0 H VAL A 17 -9.421 4.049 -5.107 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.360 2.227 -7.126 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.120 0.697 -5.057 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.738 1.445 -4.830 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.272 1.398 -6.527 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.155 2.956 -5.673 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.390 1.666 -2.995 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.955 3.259 -3.554 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.114 1.924 -3.351 1.00 10.54 H new ATOM 287 N GLU A 18 -10.353 0.577 -6.602 1.00 7.29 N ATOM 288 CA GLU A 18 -11.532 -0.206 -6.397 1.00 7.08 C ATOM 289 C GLU A 18 -11.275 -1.393 -5.535 1.00 6.45 C ATOM 290 O GLU A 18 -10.218 -1.988 -5.740 1.00 5.28 O ATOM 291 CB GLU A 18 -12.247 -0.599 -7.701 1.00 10.28 C ATOM 292 CG GLU A 18 -12.413 0.547 -8.701 1.00 12.65 C ATOM 293 CD GLU A 18 -13.017 -0.162 -9.906 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.210 -0.537 -9.747 1.00 18.17 O ATOM 295 OE2 GLU A 18 -12.382 -0.257 -10.989 1.00 14.33 O ATOM 0 H GLU A 18 -9.705 0.157 -7.269 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.221 0.448 -5.863 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.689 -1.404 -8.179 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.232 -0.996 -7.456 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -13.068 1.329 -8.318 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.460 1.019 -8.942 1.00 12.65 H new ATOM 302 N PRO A 19 -12.056 -1.845 -4.599 1.00 7.24 N ATOM 303 CA PRO A 19 -11.556 -2.677 -3.544 1.00 7.07 C ATOM 304 C PRO A 19 -11.284 -4.060 -4.026 1.00 6.65 C ATOM 305 O PRO A 19 -10.550 -4.852 -3.437 1.00 6.37 O ATOM 306 CB PRO A 19 -12.627 -2.571 -2.460 1.00 7.61 C ATOM 307 CG PRO A 19 -13.914 -1.976 -3.055 1.00 8.16 C ATOM 308 CD PRO A 19 -13.347 -1.252 -4.286 1.00 7.49 C ATOM 0 HA PRO A 19 -10.587 -2.366 -3.153 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.831 -3.556 -2.040 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.270 -1.944 -1.643 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.640 -2.744 -3.324 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.412 -1.294 -2.366 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.027 -1.349 -5.132 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.239 -0.186 -4.085 1.00 7.49 H new ATOM 316 N SER A 20 -11.821 -4.416 -5.206 1.00 6.80 N ATOM 317 CA SER A 20 -11.712 -5.713 -5.800 1.00 6.28 C ATOM 318 C SER A 20 -10.504 -6.104 -6.579 1.00 8.45 C ATOM 319 O SER A 20 -10.328 -7.222 -7.061 1.00 7.26 O ATOM 320 CB SER A 20 -13.016 -5.958 -6.579 1.00 8.57 C ATOM 321 OG SER A 20 -13.205 -4.994 -7.604 1.00 11.13 O ATOM 0 H SER A 20 -12.360 -3.764 -5.776 1.00 6.80 H new ATOM 0 HA SER A 20 -11.557 -6.382 -4.953 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.996 -6.956 -7.017 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.861 -5.929 -5.892 1.00 8.57 H new ATOM 0 HG SER A 20 -14.041 -5.181 -8.079 1.00 11.13 H new ATOM 327 N ASP A 21 -9.583 -5.130 -6.691 1.00 7.50 N ATOM 328 CA ASP A 21 -8.321 -5.107 -7.363 1.00 7.70 C ATOM 329 C ASP A 21 -7.240 -5.578 -6.453 1.00 7.08 C ATOM 330 O ASP A 21 -7.440 -5.783 -5.257 1.00 8.11 O ATOM 331 CB ASP A 21 -7.987 -3.710 -7.912 1.00 11.00 C ATOM 332 CG ASP A 21 -7.309 -3.980 -9.248 1.00 15.32 C ATOM 333 OD1 ASP A 21 -6.641 -5.015 -9.513 1.00 14.36 O ATOM 334 OD2 ASP A 21 -7.579 -3.133 -10.141 1.00 18.03 O ATOM 0 H ASP A 21 -9.755 -4.230 -6.242 1.00 7.50 H new ATOM 0 HA ASP A 21 -8.392 -5.784 -8.214 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.886 -3.107 -8.038 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -7.329 -3.164 -7.236 1.00 11.00 H new ATOM 339 N THR A 22 -5.987 -5.749 -6.911 1.00 5.37 N ATOM 340 CA THR A 22 -4.926 -6.319 -6.140 1.00 6.01 C ATOM 341 C THR A 22 -4.121 -5.315 -5.388 1.00 8.01 C ATOM 342 O THR A 22 -4.135 -4.123 -5.691 1.00 8.11 O ATOM 343 CB THR A 22 -4.095 -7.302 -6.911 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.370 -6.670 -7.956 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.982 -8.445 -7.433 1.00 9.65 C ATOM 0 H THR A 22 -5.702 -5.480 -7.853 1.00 5.37 H new ATOM 0 HA THR A 22 -5.422 -6.907 -5.367 1.00 6.01 H new ATOM 0 HB THR A 22 -3.352 -7.730 -6.238 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.967 -7.352 -8.533 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.371 -9.154 -7.991 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.451 -8.955 -6.592 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.753 -8.038 -8.086 1.00 9.65 H new ATOM 353 N ILE A 23 -3.433 -5.734 -4.311 1.00 8.32 N ATOM 354 CA ILE A 23 -2.518 -4.887 -3.611 1.00 9.92 C ATOM 355 C ILE A 23 -1.337 -4.805 -4.515 1.00 10.01 C ATOM 356 O ILE A 23 -0.658 -3.779 -4.524 1.00 8.71 O ATOM 357 CB ILE A 23 -2.144 -5.330 -2.227 1.00 10.78 C ATOM 358 CG1 ILE A 23 -3.407 -5.320 -1.349 1.00 11.38 C ATOM 359 CG2 ILE A 23 -1.100 -4.432 -1.542 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.433 -6.308 -0.184 1.00 12.30 C ATOM 0 H ILE A 23 -3.513 -6.673 -3.921 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.984 -3.922 -3.409 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.705 -6.322 -2.332 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.536 -4.315 -0.947 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -4.268 -5.521 -1.987 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.884 -4.820 -0.546 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.185 -4.421 -2.134 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.490 -3.418 -1.460 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.373 -6.206 0.359 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.344 -7.325 -0.567 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.601 -6.100 0.488 1.00 12.30 H new ATOM 372 N GLU A 24 -0.903 -5.759 -5.358 1.00 9.54 N ATOM 373 CA GLU A 24 0.020 -5.681 -6.448 1.00 11.81 C ATOM 374 C GLU A 24 -0.187 -4.426 -7.223 1.00 11.14 C ATOM 375 O GLU A 24 0.745 -3.662 -7.472 1.00 10.62 O ATOM 376 CB GLU A 24 0.053 -6.983 -7.265 1.00 19.24 C ATOM 377 CG GLU A 24 1.008 -6.943 -8.459 1.00 27.76 C ATOM 378 CD GLU A 24 1.313 -8.323 -9.024 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.377 -9.110 -9.328 1.00 36.51 O ATOM 380 OE2 GLU A 24 2.517 -8.607 -9.264 1.00 34.80 O ATOM 0 H GLU A 24 -1.250 -6.713 -5.257 1.00 9.54 H new ATOM 0 HA GLU A 24 1.036 -5.603 -6.062 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.342 -7.804 -6.609 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.953 -7.200 -7.624 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.574 -6.323 -9.244 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.940 -6.467 -8.156 1.00 27.76 H new ATOM 387 N ASN A 25 -1.440 -4.109 -7.595 1.00 9.43 N ATOM 388 CA ASN A 25 -1.906 -2.953 -8.298 1.00 10.96 C ATOM 389 C ASN A 25 -1.655 -1.684 -7.560 1.00 9.68 C ATOM 390 O ASN A 25 -1.211 -0.685 -8.124 1.00 9.33 O ATOM 391 CB ASN A 25 -3.314 -3.207 -8.863 1.00 16.78 C ATOM 392 CG ASN A 25 -3.577 -2.145 -9.921 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.494 -1.333 -9.815 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.698 -2.186 -10.958 1.00 24.70 N ATOM 0 H ASN A 25 -2.213 -4.737 -7.376 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.301 -2.779 -9.188 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.380 -4.205 -9.296 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -4.061 -3.153 -8.071 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.775 -1.511 -11.719 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -1.962 -2.892 -10.975 1.00 24.70 H new ATOM 401 N VAL A 26 -1.883 -1.692 -6.234 1.00 6.52 N ATOM 402 CA VAL A 26 -1.607 -0.612 -5.339 1.00 5.53 C ATOM 403 C VAL A 26 -0.162 -0.251 -5.354 1.00 4.42 C ATOM 404 O VAL A 26 0.178 0.919 -5.528 1.00 3.40 O ATOM 405 CB VAL A 26 -2.121 -0.882 -3.955 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.867 0.399 -3.143 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.624 -0.977 -4.267 1.00 8.12 C ATOM 0 H VAL A 26 -2.284 -2.501 -5.760 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.154 0.260 -5.699 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.700 -1.734 -3.420 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.223 0.259 -2.122 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.799 0.615 -3.128 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.399 1.232 -3.602 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.175 -1.177 -3.348 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.966 -0.036 -4.698 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.798 -1.786 -4.977 1.00 8.12 H new ATOM 417 N LYS A 27 0.793 -1.197 -5.308 1.00 2.64 N ATOM 418 CA LYS A 27 2.216 -1.058 -5.295 1.00 4.14 C ATOM 419 C LYS A 27 2.674 -0.554 -6.620 1.00 5.58 C ATOM 420 O LYS A 27 3.536 0.313 -6.756 1.00 4.11 O ATOM 421 CB LYS A 27 2.922 -2.415 -5.137 1.00 3.97 C ATOM 422 CG LYS A 27 2.588 -3.086 -3.803 1.00 7.45 C ATOM 423 CD LYS A 27 3.586 -3.930 -3.008 1.00 9.02 C ATOM 424 CE LYS A 27 2.955 -4.632 -1.803 1.00 12.90 C ATOM 425 NZ LYS A 27 3.858 -5.740 -1.420 1.00 15.47 N ATOM 0 H LYS A 27 0.529 -2.182 -5.276 1.00 2.64 H new ATOM 0 HA LYS A 27 2.454 -0.391 -4.467 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.630 -3.072 -5.956 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.000 -2.273 -5.211 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.257 -2.291 -3.134 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.725 -3.726 -3.989 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.026 -4.678 -3.667 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.399 -3.291 -2.664 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.828 -3.935 -0.975 1.00 12.90 H new ATOM 0 HE3 LYS A 27 1.965 -5.012 -2.054 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 3.555 -6.135 -0.507 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.824 -6.483 -2.147 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.831 -5.382 -1.336 1.00 15.47 H new ATOM 439 N ALA A 28 2.072 -1.070 -7.707 1.00 6.61 N ATOM 440 CA ALA A 28 2.247 -0.739 -9.087 1.00 7.74 C ATOM 441 C ALA A 28 1.823 0.659 -9.381 1.00 9.17 C ATOM 442 O ALA A 28 2.366 1.176 -10.357 1.00 11.45 O ATOM 443 CB ALA A 28 1.522 -1.697 -10.047 1.00 7.68 C ATOM 0 H ALA A 28 1.378 -1.810 -7.600 1.00 6.61 H new ATOM 0 HA ALA A 28 3.318 -0.841 -9.262 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.699 -1.384 -11.076 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.900 -2.709 -9.905 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.452 -1.677 -9.841 1.00 7.68 H new ATOM 449 N LYS A 29 0.899 1.281 -8.628 1.00 8.96 N ATOM 450 CA LYS A 29 0.571 2.666 -8.770 1.00 7.90 C ATOM 451 C LYS A 29 1.659 3.543 -8.253 1.00 6.92 C ATOM 452 O LYS A 29 1.927 4.616 -8.791 1.00 6.87 O ATOM 453 CB LYS A 29 -0.761 2.979 -8.068 1.00 10.28 C ATOM 454 CG LYS A 29 -1.902 2.363 -8.879 1.00 14.94 C ATOM 455 CD LYS A 29 -3.275 2.734 -8.315 1.00 19.69 C ATOM 456 CE LYS A 29 -4.523 2.149 -8.980 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.024 2.869 -10.172 1.00 24.98 N ATOM 0 H LYS A 29 0.365 0.808 -7.900 1.00 8.96 H new ATOM 0 HA LYS A 29 0.461 2.874 -9.834 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.758 2.576 -7.055 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.898 4.057 -7.982 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.833 2.699 -9.914 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.795 1.278 -8.888 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.292 2.441 -7.265 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.362 3.820 -8.345 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.308 1.119 -9.266 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.322 2.114 -8.239 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.869 2.387 -10.539 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.269 3.845 -9.910 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.287 2.881 -10.905 1.00 24.98 H new ATOM 471 N ILE A 30 2.309 3.140 -7.147 1.00 4.57 N ATOM 472 CA ILE A 30 3.397 3.824 -6.520 1.00 5.58 C ATOM 473 C ILE A 30 4.649 3.605 -7.298 1.00 7.26 C ATOM 474 O ILE A 30 5.540 4.453 -7.320 1.00 9.46 O ATOM 475 CB ILE A 30 3.546 3.397 -5.090 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.201 3.488 -4.350 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.636 4.230 -4.394 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.351 3.211 -2.855 1.00 2.00 C ATOM 0 H ILE A 30 2.058 2.280 -6.659 1.00 4.57 H new ATOM 0 HA ILE A 30 3.187 4.894 -6.512 1.00 5.58 H new ATOM 0 HB ILE A 30 3.859 2.353 -5.067 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.774 4.481 -4.494 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.500 2.774 -4.783 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.733 3.909 -3.357 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.587 4.088 -4.908 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.362 5.285 -4.423 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.377 3.286 -2.372 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.752 2.208 -2.709 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.031 3.941 -2.416 1.00 2.00 H new ATOM 490 N GLN A 31 4.832 2.482 -8.014 1.00 7.06 N ATOM 491 CA GLN A 31 5.836 2.273 -9.011 1.00 8.67 C ATOM 492 C GLN A 31 5.701 3.271 -10.110 1.00 10.90 C ATOM 493 O GLN A 31 6.662 3.978 -10.406 1.00 9.63 O ATOM 494 CB GLN A 31 5.785 0.842 -9.572 1.00 9.12 C ATOM 495 CG GLN A 31 6.907 0.495 -10.553 1.00 10.76 C ATOM 496 CD GLN A 31 7.046 -1.009 -10.744 1.00 13.78 C ATOM 497 OE1 GLN A 31 8.084 -1.663 -10.656 1.00 14.48 O ATOM 498 NE2 GLN A 31 5.836 -1.603 -10.925 1.00 14.76 N ATOM 0 H GLN A 31 4.237 1.663 -7.887 1.00 7.06 H new ATOM 0 HA GLN A 31 6.807 2.408 -8.535 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.820 0.139 -8.739 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.827 0.697 -10.072 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.707 0.967 -11.515 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.849 0.904 -10.187 1.00 10.76 H new ATOM 0 HE21 GLN A 31 4.993 -1.033 -10.994 1.00 14.76 H new ATOM 0 HE22 GLN A 31 5.771 -2.619 -10.992 1.00 14.76 H new ATOM 507 N ASP A 32 4.501 3.459 -10.688 1.00 10.93 N ATOM 508 CA ASP A 32 4.138 4.350 -11.745 1.00 14.01 C ATOM 509 C ASP A 32 4.430 5.775 -11.422 1.00 14.04 C ATOM 510 O ASP A 32 5.375 6.338 -11.971 1.00 13.39 O ATOM 511 CB ASP A 32 2.634 4.179 -12.013 1.00 18.01 C ATOM 512 CG ASP A 32 2.251 4.812 -13.343 1.00 24.33 C ATOM 513 OD1 ASP A 32 2.723 4.285 -14.386 1.00 26.29 O ATOM 514 OD2 ASP A 32 1.396 5.736 -13.404 1.00 25.17 O ATOM 0 H ASP A 32 3.693 2.921 -10.374 1.00 10.93 H new ATOM 0 HA ASP A 32 4.732 4.101 -12.624 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.379 3.119 -12.022 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.061 4.638 -11.207 1.00 18.01 H new ATOM 519 N LYS A 33 3.708 6.374 -10.457 1.00 14.22 N ATOM 520 CA LYS A 33 3.816 7.749 -10.078 1.00 14.00 C ATOM 521 C LYS A 33 5.060 8.108 -9.342 1.00 12.37 C ATOM 522 O LYS A 33 5.740 8.982 -9.877 1.00 12.17 O ATOM 523 CB LYS A 33 2.610 8.057 -9.174 1.00 18.62 C ATOM 524 CG LYS A 33 1.228 8.017 -9.830 1.00 24.00 C ATOM 525 CD LYS A 33 0.047 8.071 -8.860 1.00 27.61 C ATOM 526 CE LYS A 33 -1.280 8.370 -9.561 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.536 9.811 -9.781 1.00 30.06 N ATOM 0 H LYS A 33 3.010 5.869 -9.911 1.00 14.22 H new ATOM 0 HA LYS A 33 3.843 8.334 -10.997 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.615 7.346 -8.348 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.753 9.048 -8.743 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.148 8.855 -10.523 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.150 7.105 -10.422 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.031 7.119 -8.335 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.236 8.836 -8.107 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.293 7.859 -10.523 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.094 7.954 -8.967 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.451 9.932 -10.259 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.556 10.304 -8.865 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.781 10.211 -10.373 1.00 30.06 H new ATOM 541 N GLU A 34 5.308 7.551 -8.143 1.00 10.11 N ATOM 542 CA GLU A 34 6.438 7.949 -7.361 1.00 10.07 C ATOM 543 C GLU A 34 7.739 7.472 -7.909 1.00 9.32 C ATOM 544 O GLU A 34 8.682 8.206 -8.198 1.00 11.61 O ATOM 545 CB GLU A 34 6.358 7.490 -5.895 1.00 14.77 C ATOM 546 CG GLU A 34 5.310 8.267 -5.096 1.00 18.75 C ATOM 547 CD GLU A 34 5.510 9.775 -5.053 1.00 22.28 C ATOM 548 OE1 GLU A 34 6.415 10.423 -4.463 1.00 21.95 O ATOM 549 OE2 GLU A 34 4.520 10.365 -5.564 1.00 25.19 O ATOM 0 H GLU A 34 4.729 6.828 -7.716 1.00 10.11 H new ATOM 0 HA GLU A 34 6.400 9.037 -7.408 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.120 6.427 -5.863 1.00 14.77 H new ATOM 0 HB3 GLU A 34 7.334 7.613 -5.425 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.327 8.060 -5.519 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.303 7.889 -4.074 1.00 18.75 H new ATOM 556 N GLY A 35 7.874 6.167 -8.209 1.00 7.22 N ATOM 557 CA GLY A 35 9.054 5.550 -8.731 1.00 6.29 C ATOM 558 C GLY A 35 9.731 4.632 -7.772 1.00 6.93 C ATOM 559 O GLY A 35 10.943 4.603 -7.565 1.00 7.41 O ATOM 0 H GLY A 35 7.111 5.503 -8.079 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.793 4.992 -9.630 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.756 6.328 -9.031 1.00 6.29 H new ATOM 563 N ILE A 36 8.908 3.885 -7.014 1.00 5.86 N ATOM 564 CA ILE A 36 9.468 3.069 -5.982 1.00 6.07 C ATOM 565 C ILE A 36 8.950 1.709 -6.301 1.00 6.36 C ATOM 566 O ILE A 36 7.742 1.513 -6.421 1.00 6.18 O ATOM 567 CB ILE A 36 8.821 3.426 -4.676 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.072 4.879 -4.236 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.310 2.472 -3.573 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.128 5.359 -3.135 1.00 9.49 C ATOM 0 H ILE A 36 7.893 3.844 -7.108 1.00 5.86 H new ATOM 0 HA ILE A 36 10.552 3.166 -5.921 1.00 6.07 H new ATOM 0 HB ILE A 36 7.747 3.325 -4.832 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.100 4.971 -3.886 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.970 5.534 -5.101 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.837 2.736 -2.627 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.048 1.447 -3.836 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.392 2.556 -3.473 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.365 6.391 -2.877 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.098 5.300 -3.487 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.246 4.728 -2.254 1.00 9.49 H new ATOM 582 N PRO A 37 9.790 0.730 -6.462 1.00 8.65 N ATOM 583 CA PRO A 37 9.310 -0.531 -6.950 1.00 9.18 C ATOM 584 C PRO A 37 8.610 -1.284 -5.871 1.00 9.85 C ATOM 585 O PRO A 37 8.848 -0.894 -4.729 1.00 8.51 O ATOM 586 CB PRO A 37 10.543 -1.357 -7.310 1.00 11.42 C ATOM 587 CG PRO A 37 11.574 -0.311 -7.764 1.00 9.27 C ATOM 588 CD PRO A 37 11.175 0.880 -6.880 1.00 8.33 C ATOM 0 HA PRO A 37 8.631 -0.362 -7.786 1.00 9.18 H new ATOM 0 HB2 PRO A 37 10.904 -1.928 -6.455 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.326 -2.073 -8.103 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.599 -0.635 -7.585 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.493 -0.084 -8.827 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.826 0.933 -6.007 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.301 1.813 -7.429 1.00 8.33 H new ATOM 596 N PRO A 38 8.028 -2.418 -6.124 1.00 8.71 N ATOM 597 CA PRO A 38 7.463 -3.321 -5.163 1.00 9.08 C ATOM 598 C PRO A 38 8.535 -4.058 -4.437 1.00 9.28 C ATOM 599 O PRO A 38 8.385 -4.419 -3.270 1.00 6.50 O ATOM 600 CB PRO A 38 6.477 -4.236 -5.884 1.00 10.31 C ATOM 601 CG PRO A 38 7.014 -4.205 -7.324 1.00 10.81 C ATOM 602 CD PRO A 38 7.469 -2.741 -7.428 1.00 12.00 C ATOM 0 HA PRO A 38 6.915 -2.776 -4.395 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.477 -5.244 -5.469 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.454 -3.865 -5.821 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.836 -4.905 -7.474 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.246 -4.453 -8.057 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.211 -2.615 -8.216 1.00 12.00 H new ATOM 0 HD3 PRO A 38 6.632 -2.086 -7.670 1.00 12.00 H new ATOM 610 N ASP A 39 9.645 -4.327 -5.147 1.00 11.20 N ATOM 611 CA ASP A 39 10.813 -4.956 -4.613 1.00 14.96 C ATOM 612 C ASP A 39 11.419 -4.224 -3.466 1.00 13.99 C ATOM 613 O ASP A 39 11.663 -4.815 -2.415 1.00 13.75 O ATOM 614 CB ASP A 39 11.853 -4.857 -5.742 1.00 24.16 C ATOM 615 CG ASP A 39 12.964 -5.874 -5.521 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.658 -7.089 -5.655 1.00 34.22 O ATOM 617 OD2 ASP A 39 14.141 -5.523 -5.240 1.00 35.55 O ATOM 0 H ASP A 39 9.732 -4.096 -6.137 1.00 11.20 H new ATOM 0 HA ASP A 39 10.545 -5.957 -4.274 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.374 -5.034 -6.705 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.271 -3.851 -5.774 1.00 24.16 H new ATOM 622 N GLN A 40 11.483 -2.888 -3.607 1.00 11.60 N ATOM 623 CA GLN A 40 12.035 -1.945 -2.683 1.00 10.76 C ATOM 624 C GLN A 40 11.102 -1.638 -1.563 1.00 8.01 C ATOM 625 O GLN A 40 11.585 -1.450 -0.448 1.00 8.96 O ATOM 626 CB GLN A 40 12.344 -0.624 -3.408 1.00 11.14 C ATOM 627 CG GLN A 40 13.035 0.417 -2.526 1.00 14.85 C ATOM 628 CD GLN A 40 13.277 1.659 -3.372 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.714 2.728 -3.140 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.182 1.610 -4.385 1.00 18.16 N ATOM 0 H GLN A 40 11.116 -2.429 -4.441 1.00 11.60 H new ATOM 0 HA GLN A 40 12.939 -2.397 -2.276 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.977 -0.833 -4.271 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.414 -0.203 -3.789 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.415 0.658 -1.663 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.978 0.027 -2.142 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.663 0.736 -4.598 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.381 2.447 -4.932 1.00 18.16 H new ATOM 639 N GLN A 41 9.783 -1.524 -1.804 1.00 6.52 N ATOM 640 CA GLN A 41 8.884 -1.132 -0.763 1.00 3.87 C ATOM 641 C GLN A 41 8.441 -2.157 0.224 1.00 4.79 C ATOM 642 O GLN A 41 8.489 -3.380 0.102 1.00 6.34 O ATOM 643 CB GLN A 41 7.568 -0.512 -1.261 1.00 4.20 C ATOM 644 CG GLN A 41 6.575 -1.445 -1.958 1.00 3.20 C ATOM 645 CD GLN A 41 5.487 -0.625 -2.637 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.317 -0.547 -2.266 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.909 0.026 -3.754 1.00 7.13 N ATOM 0 H GLN A 41 9.343 -1.701 -2.707 1.00 6.52 H new ATOM 0 HA GLN A 41 9.549 -0.424 -0.269 1.00 3.87 H new ATOM 0 HB2 GLN A 41 7.064 -0.059 -0.407 1.00 4.20 H new ATOM 0 HB3 GLN A 41 7.815 0.295 -1.951 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.094 -2.059 -2.694 1.00 3.20 H new ATOM 0 HG3 GLN A 41 6.131 -2.126 -1.232 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.882 -0.048 -4.050 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.252 0.588 -4.296 1.00 7.13 H new ATOM 656 N ARG A 42 7.823 -1.663 1.311 1.00 5.73 N ATOM 657 CA ARG A 42 6.989 -2.351 2.246 1.00 6.97 C ATOM 658 C ARG A 42 5.718 -1.617 2.505 1.00 7.15 C ATOM 659 O ARG A 42 5.791 -0.476 2.959 1.00 7.33 O ATOM 660 CB ARG A 42 7.652 -2.434 3.631 1.00 13.23 C ATOM 661 CG ARG A 42 6.902 -3.344 4.605 1.00 21.27 C ATOM 662 CD ARG A 42 7.700 -3.632 5.878 1.00 26.14 C ATOM 663 NE ARG A 42 7.012 -4.712 6.640 1.00 32.26 N ATOM 664 CZ ARG A 42 7.351 -4.933 7.944 1.00 34.32 C ATOM 665 NH1 ARG A 42 8.229 -4.079 8.545 1.00 35.30 N ATOM 666 NH2 ARG A 42 6.850 -5.983 8.657 1.00 36.39 N ATOM 0 H ARG A 42 7.920 -0.678 1.558 1.00 5.73 H new ATOM 0 HA ARG A 42 6.817 -3.330 1.799 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.673 -2.798 3.517 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.717 -1.432 4.056 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.953 -2.879 4.873 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.666 -4.285 4.108 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.716 -3.936 5.626 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.778 -2.731 6.487 1.00 26.14 H new ATOM 0 HE ARG A 42 6.294 -5.281 6.191 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.618 -3.295 8.021 1.00 35.30 H new ATOM 0 HH12 ARG A 42 8.497 -4.225 9.518 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.200 -6.634 8.217 1.00 36.39 H new ATOM 0 HH22 ARG A 42 7.126 -6.117 9.630 1.00 36.39 H new ATOM 680 N LEU A 43 4.549 -2.235 2.259 1.00 4.65 N ATOM 681 CA LEU A 43 3.316 -1.513 2.297 1.00 3.51 C ATOM 682 C LEU A 43 2.583 -1.955 3.516 1.00 5.56 C ATOM 683 O LEU A 43 2.323 -3.148 3.663 1.00 4.19 O ATOM 684 CB LEU A 43 2.616 -1.635 0.933 1.00 3.74 C ATOM 685 CG LEU A 43 1.316 -0.816 0.855 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.434 0.699 1.093 1.00 6.41 C ATOM 687 CD2 LEU A 43 0.495 -1.094 -0.415 1.00 9.55 C ATOM 0 H LEU A 43 4.458 -3.226 2.036 1.00 4.65 H new ATOM 0 HA LEU A 43 3.420 -0.434 2.413 1.00 3.51 H new ATOM 0 HB2 LEU A 43 3.297 -1.303 0.149 1.00 3.74 H new ATOM 0 HB3 LEU A 43 2.392 -2.684 0.737 1.00 3.74 H new ATOM 0 HG LEU A 43 0.775 -1.196 1.721 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.449 1.158 1.010 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.837 0.880 2.090 1.00 6.41 H new ATOM 0 HD13 LEU A 43 2.100 1.134 0.348 1.00 6.41 H new ATOM 0 HD21 LEU A 43 -0.408 -0.484 -0.405 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.090 -0.848 -1.294 1.00 9.55 H new ATOM 0 HD23 LEU A 43 0.220 -2.148 -0.447 1.00 9.55 H new ATOM 699 N ILE A 44 2.251 -1.110 4.509 1.00 4.58 N ATOM 700 CA ILE A 44 1.737 -1.441 5.802 1.00 5.55 C ATOM 701 C ILE A 44 0.379 -0.881 6.053 1.00 5.46 C ATOM 702 O ILE A 44 0.131 0.294 5.783 1.00 6.04 O ATOM 703 CB ILE A 44 2.750 -0.925 6.780 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.151 -1.539 6.616 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.304 -1.280 8.209 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.120 -1.000 7.667 1.00 13.90 C ATOM 0 H ILE A 44 2.353 -0.102 4.393 1.00 4.58 H new ATOM 0 HA ILE A 44 1.597 -2.518 5.896 1.00 5.55 H new ATOM 0 HB ILE A 44 2.810 0.147 6.593 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.087 -2.624 6.700 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.533 -1.318 5.619 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.038 -0.906 8.923 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.335 -0.823 8.412 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.222 -2.363 8.306 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.101 -1.453 7.524 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.202 0.082 7.565 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.749 -1.244 8.663 1.00 13.90 H new ATOM 718 N PHE A 45 -0.596 -1.616 6.617 1.00 6.75 N ATOM 719 CA PHE A 45 -1.823 -1.068 7.107 1.00 4.70 C ATOM 720 C PHE A 45 -1.862 -1.367 8.566 1.00 6.34 C ATOM 721 O PHE A 45 -1.859 -2.518 9.002 1.00 5.45 O ATOM 722 CB PHE A 45 -2.990 -1.618 6.270 1.00 5.51 C ATOM 723 CG PHE A 45 -4.370 -1.304 6.735 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.681 -0.012 7.089 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.345 -2.272 6.799 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.959 0.328 7.467 1.00 6.68 C ATOM 727 CE2 PHE A 45 -6.651 -1.937 7.071 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.920 -0.655 7.488 1.00 6.84 C ATOM 0 H PHE A 45 -0.528 -2.627 6.736 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.907 0.014 7.001 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.883 -1.242 5.253 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.889 -2.702 6.221 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.912 0.746 7.070 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.082 -3.306 6.634 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.202 1.344 7.741 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.444 -2.662 6.960 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.912 -0.414 7.841 1.00 6.84 H new ATOM 738 N ALA A 46 -1.707 -0.301 9.371 1.00 6.53 N ATOM 739 CA ALA A 46 -1.548 -0.252 10.791 1.00 7.15 C ATOM 740 C ALA A 46 -0.411 -1.075 11.292 1.00 9.00 C ATOM 741 O ALA A 46 0.775 -0.758 11.211 1.00 11.15 O ATOM 742 CB ALA A 46 -2.867 -0.568 11.515 1.00 8.99 C ATOM 0 H ALA A 46 -1.692 0.638 8.974 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.280 0.777 11.033 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -2.711 -0.522 12.593 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.624 0.161 11.227 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.203 -1.568 11.239 1.00 8.99 H new ATOM 748 N GLY A 47 -0.738 -2.328 11.655 1.00 9.35 N ATOM 749 CA GLY A 47 0.176 -3.342 12.081 1.00 11.68 C ATOM 750 C GLY A 47 0.796 -4.173 11.012 1.00 11.14 C ATOM 751 O GLY A 47 1.967 -4.529 11.134 1.00 13.93 O ATOM 0 H GLY A 47 -1.705 -2.653 11.650 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.975 -2.864 12.647 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.348 -4.006 12.768 1.00 11.68 H new ATOM 755 N LYS A 48 -0.001 -4.497 9.978 1.00 10.47 N ATOM 756 CA LYS A 48 0.269 -5.596 9.104 1.00 8.82 C ATOM 757 C LYS A 48 0.723 -5.155 7.755 1.00 7.68 C ATOM 758 O LYS A 48 0.210 -4.179 7.210 1.00 6.47 O ATOM 759 CB LYS A 48 -0.992 -6.473 9.022 1.00 9.74 C ATOM 760 CG LYS A 48 -1.355 -7.279 10.271 1.00 14.14 C ATOM 761 CD LYS A 48 -2.461 -8.303 10.011 1.00 16.32 C ATOM 762 CE LYS A 48 -3.694 -7.767 9.283 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.676 -8.862 9.118 1.00 23.92 N ATOM 0 H LYS A 48 -0.851 -3.984 9.744 1.00 10.47 H new ATOM 0 HA LYS A 48 1.096 -6.177 9.512 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.837 -5.830 8.775 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.868 -7.169 8.193 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -0.467 -7.794 10.637 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.675 -6.597 11.059 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.043 -9.123 9.427 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.778 -8.721 10.967 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -4.137 -6.947 9.848 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.411 -7.367 8.310 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -5.517 -8.502 8.623 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -4.249 -9.630 8.562 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -4.953 -9.224 10.053 1.00 23.92 H new ATOM 777 N GLN A 49 1.614 -5.921 7.100 1.00 8.89 N ATOM 778 CA GLN A 49 2.007 -5.709 5.742 1.00 7.18 C ATOM 779 C GLN A 49 1.028 -6.267 4.766 1.00 8.23 C ATOM 780 O GLN A 49 0.535 -7.393 4.815 1.00 9.70 O ATOM 781 CB GLN A 49 3.377 -6.402 5.650 1.00 11.67 C ATOM 782 CG GLN A 49 3.948 -6.502 4.234 1.00 15.82 C ATOM 783 CD GLN A 49 5.339 -7.120 4.262 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.284 -6.659 4.900 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.540 -8.240 3.518 1.00 20.67 N ATOM 0 H GLN A 49 2.078 -6.719 7.534 1.00 8.89 H new ATOM 0 HA GLN A 49 2.051 -4.650 5.486 1.00 7.18 H new ATOM 0 HB2 GLN A 49 4.086 -5.860 6.276 1.00 11.67 H new ATOM 0 HB3 GLN A 49 3.290 -7.407 6.064 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.288 -7.106 3.611 1.00 15.82 H new ATOM 0 HG3 GLN A 49 3.993 -5.511 3.783 1.00 15.82 H new ATOM 0 HE21 GLN A 49 4.771 -8.640 2.981 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.460 -8.680 3.497 1.00 20.67 H new ATOM 794 N LEU A 50 0.741 -5.527 3.680 1.00 6.51 N ATOM 795 CA LEU A 50 -0.226 -5.846 2.676 1.00 7.41 C ATOM 796 C LEU A 50 0.356 -6.652 1.566 1.00 8.27 C ATOM 797 O LEU A 50 1.228 -6.240 0.802 1.00 8.34 O ATOM 798 CB LEU A 50 -0.841 -4.524 2.185 1.00 7.13 C ATOM 799 CG LEU A 50 -1.624 -3.714 3.231 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.338 -2.539 2.541 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.683 -4.575 3.941 1.00 8.14 C ATOM 0 H LEU A 50 1.218 -4.645 3.492 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.006 -6.479 3.099 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.040 -3.897 1.795 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.508 -4.744 1.352 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.910 -3.356 3.972 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.893 -1.965 3.283 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.600 -1.896 2.062 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -3.027 -2.923 1.789 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.215 -3.967 4.673 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.390 -4.961 3.207 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.195 -5.408 4.447 1.00 8.14 H new ATOM 813 N GLU A 51 -0.108 -7.906 1.419 1.00 9.43 N ATOM 814 CA GLU A 51 0.488 -8.806 0.481 1.00 11.90 C ATOM 815 C GLU A 51 -0.045 -8.698 -0.906 1.00 11.49 C ATOM 816 O GLU A 51 -1.248 -8.505 -1.071 1.00 9.88 O ATOM 817 CB GLU A 51 0.377 -10.295 0.853 1.00 16.56 C ATOM 818 CG GLU A 51 1.032 -10.513 2.219 1.00 26.06 C ATOM 819 CD GLU A 51 2.543 -10.683 2.170 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.194 -9.718 1.687 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.038 -11.757 2.606 1.00 32.13 O ATOM 0 H GLU A 51 -0.890 -8.295 1.946 1.00 9.43 H new ATOM 0 HA GLU A 51 1.527 -8.480 0.522 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.669 -10.599 0.883 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.866 -10.910 0.098 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.794 -9.666 2.862 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.594 -11.397 2.682 1.00 26.06 H new ATOM 828 N ASP A 52 0.765 -8.861 -1.967 1.00 12.71 N ATOM 829 CA ASP A 52 0.541 -8.541 -3.343 1.00 16.56 C ATOM 830 C ASP A 52 -0.687 -9.188 -3.885 1.00 15.83 C ATOM 831 O ASP A 52 -1.501 -8.473 -4.467 1.00 17.21 O ATOM 832 CB ASP A 52 1.744 -8.830 -4.256 1.00 21.05 C ATOM 833 CG ASP A 52 3.031 -8.417 -3.557 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.307 -7.188 -3.587 1.00 25.82 O ATOM 835 OD2 ASP A 52 3.789 -9.289 -3.054 1.00 28.37 O ATOM 0 H ASP A 52 1.691 -9.268 -1.840 1.00 12.71 H new ATOM 0 HA ASP A 52 0.394 -7.461 -3.349 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.778 -9.891 -4.504 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.639 -8.287 -5.195 1.00 21.05 H new ATOM 840 N GLY A 53 -0.868 -10.507 -3.692 1.00 15.00 N ATOM 841 CA GLY A 53 -1.793 -11.316 -4.423 1.00 11.77 C ATOM 842 C GLY A 53 -3.190 -11.424 -3.918 1.00 11.10 C ATOM 843 O GLY A 53 -4.060 -11.979 -4.588 1.00 11.25 O ATOM 0 H GLY A 53 -0.344 -11.034 -2.993 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.837 -10.932 -5.442 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.381 -12.324 -4.479 1.00 11.77 H new ATOM 847 N ARG A 54 -3.432 -10.814 -2.744 1.00 8.53 N ATOM 848 CA ARG A 54 -4.738 -10.550 -2.224 1.00 9.05 C ATOM 849 C ARG A 54 -5.352 -9.296 -2.745 1.00 8.96 C ATOM 850 O ARG A 54 -4.843 -8.498 -3.530 1.00 11.60 O ATOM 851 CB ARG A 54 -4.678 -10.563 -0.687 1.00 7.97 C ATOM 852 CG ARG A 54 -4.004 -11.770 -0.031 1.00 9.62 C ATOM 853 CD ARG A 54 -3.796 -11.580 1.473 1.00 12.20 C ATOM 854 NE ARG A 54 -3.226 -12.877 1.933 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.014 -13.817 2.531 1.00 22.08 C ATOM 856 NH1 ARG A 54 -5.378 -13.788 2.537 1.00 23.38 N ATOM 857 NH2 ARG A 54 -3.357 -14.856 3.125 1.00 25.50 N ATOM 0 H ARG A 54 -2.684 -10.491 -2.130 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.399 -11.343 -2.574 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.156 -9.664 -0.360 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -5.697 -10.496 -0.307 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -4.612 -12.658 -0.201 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.040 -11.948 -0.508 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.118 -10.752 1.679 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -4.735 -11.356 1.979 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.232 -13.065 1.799 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.874 -13.027 2.073 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.902 -14.527 3.006 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.338 -14.894 3.103 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -3.885 -15.594 3.591 1.00 25.50 H new ATOM 871 N THR A 55 -6.591 -9.027 -2.294 1.00 9.05 N ATOM 872 CA THR A 55 -7.332 -7.887 -2.739 1.00 9.03 C ATOM 873 C THR A 55 -7.394 -6.990 -1.550 1.00 8.15 C ATOM 874 O THR A 55 -6.970 -7.415 -0.477 1.00 5.91 O ATOM 875 CB THR A 55 -8.702 -8.285 -3.203 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.332 -9.111 -2.235 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.594 -9.234 -4.408 1.00 11.71 C ATOM 0 H THR A 55 -7.084 -9.606 -1.614 1.00 9.05 H new ATOM 0 HA THR A 55 -6.865 -7.395 -3.593 1.00 9.03 H new ATOM 0 HB THR A 55 -9.238 -7.358 -3.409 1.00 11.15 H new ATOM 0 HG1 THR A 55 -10.219 -8.751 -2.026 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.593 -9.518 -4.738 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.072 -8.731 -5.222 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.040 -10.127 -4.119 1.00 11.71 H new ATOM 885 N LEU A 56 -7.963 -5.778 -1.673 1.00 6.91 N ATOM 886 CA LEU A 56 -8.089 -4.776 -0.660 1.00 8.29 C ATOM 887 C LEU A 56 -9.292 -5.162 0.130 1.00 8.05 C ATOM 888 O LEU A 56 -9.379 -4.910 1.331 1.00 10.17 O ATOM 889 CB LEU A 56 -8.365 -3.347 -1.154 1.00 6.60 C ATOM 890 CG LEU A 56 -7.163 -2.609 -1.767 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.502 -3.308 -2.967 1.00 8.64 C ATOM 892 CD2 LEU A 56 -7.444 -1.186 -2.279 1.00 9.85 C ATOM 0 H LEU A 56 -8.369 -5.474 -2.558 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.137 -4.744 -0.131 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.161 -3.387 -1.898 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.740 -2.759 -0.316 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.510 -2.598 -0.894 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.666 -2.706 -3.324 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -6.138 -4.289 -2.661 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.232 -3.425 -3.767 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -6.529 -0.760 -2.690 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -8.208 -1.223 -3.056 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -7.795 -0.565 -1.455 1.00 9.85 H new ATOM 904 N SER A 57 -10.226 -5.877 -0.522 1.00 8.92 N ATOM 905 CA SER A 57 -11.430 -6.500 -0.067 1.00 9.00 C ATOM 906 C SER A 57 -11.186 -7.625 0.879 1.00 9.44 C ATOM 907 O SER A 57 -11.976 -7.733 1.816 1.00 10.91 O ATOM 908 CB SER A 57 -12.394 -7.045 -1.134 1.00 10.32 C ATOM 909 OG SER A 57 -11.846 -8.130 -1.869 1.00 13.59 O ATOM 0 H SER A 57 -10.112 -6.039 -1.523 1.00 8.92 H new ATOM 0 HA SER A 57 -11.910 -5.646 0.411 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.317 -7.368 -0.652 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.658 -6.242 -1.823 1.00 10.32 H new ATOM 0 HG SER A 57 -12.499 -8.439 -2.531 1.00 13.59 H new ATOM 915 N ASP A 58 -10.104 -8.388 0.641 1.00 9.11 N ATOM 916 CA ASP A 58 -9.650 -9.376 1.569 1.00 7.91 C ATOM 917 C ASP A 58 -9.264 -8.876 2.919 1.00 9.12 C ATOM 918 O ASP A 58 -9.817 -9.344 3.913 1.00 8.61 O ATOM 919 CB ASP A 58 -8.519 -10.184 0.910 1.00 8.41 C ATOM 920 CG ASP A 58 -8.137 -11.503 1.565 1.00 11.50 C ATOM 921 OD1 ASP A 58 -9.048 -12.346 1.782 1.00 10.05 O ATOM 922 OD2 ASP A 58 -6.971 -11.626 2.026 1.00 11.70 O ATOM 0 H ASP A 58 -9.538 -8.318 -0.205 1.00 9.11 H new ATOM 0 HA ASP A 58 -10.508 -10.012 1.787 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.806 -10.389 -0.121 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -7.630 -9.554 0.874 1.00 8.41 H new ATOM 927 N TYR A 59 -8.373 -7.869 2.954 1.00 7.97 N ATOM 928 CA TYR A 59 -7.915 -7.199 4.131 1.00 8.45 C ATOM 929 C TYR A 59 -9.006 -6.406 4.763 1.00 10.98 C ATOM 930 O TYR A 59 -8.910 -6.105 5.952 1.00 12.95 O ATOM 931 CB TYR A 59 -6.780 -6.233 3.751 1.00 7.94 C ATOM 932 CG TYR A 59 -5.460 -6.922 3.692 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.095 -7.562 2.531 1.00 4.59 C ATOM 934 CD2 TYR A 59 -4.749 -7.074 4.859 1.00 6.98 C ATOM 935 CE1 TYR A 59 -3.878 -8.201 2.500 1.00 5.39 C ATOM 936 CE2 TYR A 59 -3.652 -7.903 4.847 1.00 6.52 C ATOM 937 CZ TYR A 59 -3.172 -8.408 3.662 1.00 6.76 C ATOM 938 OH TYR A 59 -2.025 -9.230 3.681 1.00 7.63 O ATOM 0 H TYR A 59 -7.946 -7.500 2.105 1.00 7.97 H new ATOM 0 HA TYR A 59 -7.571 -7.955 4.837 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.997 -5.781 2.783 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.734 -5.423 4.478 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.745 -7.563 1.669 1.00 4.59 H new ATOM 0 HD2 TYR A 59 -5.044 -6.557 5.760 1.00 6.98 H new ATOM 0 HE1 TYR A 59 -3.474 -8.542 1.558 1.00 5.39 H new ATOM 0 HE2 TYR A 59 -3.164 -8.159 5.776 1.00 6.52 H new ATOM 0 HH TYR A 59 -1.266 -8.724 4.039 1.00 7.63 H new ATOM 948 N ASN A 60 -10.118 -6.086 4.077 1.00 12.38 N ATOM 949 CA ASN A 60 -11.156 -5.184 4.471 1.00 13.94 C ATOM 950 C ASN A 60 -10.634 -3.807 4.699 1.00 14.16 C ATOM 951 O ASN A 60 -10.915 -3.178 5.718 1.00 14.26 O ATOM 952 CB ASN A 60 -11.926 -5.722 5.688 1.00 19.23 C ATOM 953 CG ASN A 60 -13.039 -6.669 5.262 1.00 22.65 C ATOM 954 OD1 ASN A 60 -14.238 -6.441 5.412 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.560 -7.829 4.738 1.00 24.09 N ATOM 0 H ASN A 60 -10.306 -6.498 3.163 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.865 -5.114 3.646 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.239 -6.242 6.356 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.349 -4.890 6.251 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.206 -8.562 4.447 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.554 -7.966 4.636 1.00 24.09 H new ATOM 962 N ILE A 61 -9.956 -3.240 3.685 1.00 11.08 N ATOM 963 CA ILE A 61 -9.362 -1.941 3.749 1.00 11.78 C ATOM 964 C ILE A 61 -10.463 -1.020 3.349 1.00 13.74 C ATOM 965 O ILE A 61 -10.895 -1.173 2.207 1.00 14.60 O ATOM 966 CB ILE A 61 -8.194 -1.773 2.823 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.940 -2.540 3.277 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.698 -0.318 2.770 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.994 -2.684 2.085 1.00 11.42 C ATOM 0 H ILE A 61 -9.816 -3.704 2.787 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.960 -1.750 4.744 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.583 -2.136 1.872 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.445 -2.008 4.090 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.216 -3.522 3.661 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.852 -0.247 2.087 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.503 0.328 2.420 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.387 -0.003 3.766 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.100 -3.226 2.393 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.495 -3.233 1.287 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.712 -1.695 1.723 1.00 11.42 H new ATOM 981 N GLN A 62 -10.888 -0.127 4.261 1.00 13.97 N ATOM 982 CA GLN A 62 -11.967 0.758 3.950 1.00 15.52 C ATOM 983 C GLN A 62 -11.434 2.085 3.534 1.00 13.94 C ATOM 984 O GLN A 62 -10.254 2.393 3.697 1.00 12.15 O ATOM 985 CB GLN A 62 -12.916 1.087 5.115 1.00 19.53 C ATOM 986 CG GLN A 62 -13.392 -0.151 5.877 1.00 26.38 C ATOM 987 CD GLN A 62 -14.053 -1.153 4.942 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.125 -0.896 4.397 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.455 -2.367 4.804 1.00 32.71 N ATOM 0 H GLN A 62 -10.494 -0.018 5.195 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.517 0.219 3.178 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.410 1.759 5.808 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.783 1.622 4.728 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.545 -0.621 6.378 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -14.097 0.146 6.654 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -12.566 -2.553 5.267 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -13.896 -3.091 4.237 1.00 32.71 H new ATOM 998 N LYS A 63 -12.312 2.818 2.827 1.00 11.73 N ATOM 999 CA LYS A 63 -12.088 4.110 2.256 1.00 11.97 C ATOM 1000 C LYS A 63 -11.560 5.096 3.241 1.00 10.41 C ATOM 1001 O LYS A 63 -11.932 5.175 4.410 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.428 4.563 1.652 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.600 4.885 2.582 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.819 5.454 1.854 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.053 5.686 2.728 1.00 23.42 C ATOM 1006 NZ LYS A 63 -16.842 6.718 3.767 1.00 25.97 N ATOM 0 H LYS A 63 -13.255 2.478 2.640 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.315 4.049 1.490 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.233 5.452 1.052 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.759 3.782 0.967 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.893 3.978 3.111 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.270 5.601 3.335 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -15.537 6.401 1.393 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.089 4.774 1.046 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.889 5.982 2.095 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.333 4.748 3.207 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -17.712 6.830 4.326 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.063 6.427 4.392 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -16.602 7.623 3.314 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.500 5.752 2.736 1.00 10.04 N ATOM 1021 CA GLU A 64 -9.805 6.811 3.401 1.00 10.94 C ATOM 1022 C GLU A 64 -8.973 6.308 4.530 1.00 9.74 C ATOM 1023 O GLU A 64 -8.826 7.059 5.493 1.00 9.42 O ATOM 1024 CB GLU A 64 -10.827 7.883 3.815 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.553 8.488 2.612 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.080 9.893 2.868 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.232 10.822 2.927 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -13.332 10.035 2.907 1.00 31.72 O ATOM 0 H GLU A 64 -10.109 5.533 1.820 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.089 7.272 2.721 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.557 7.443 4.494 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.318 8.674 4.365 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.872 8.513 1.761 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.385 7.840 2.336 1.00 24.16 H new ATOM 1035 N SER A 65 -8.428 5.084 4.407 1.00 6.85 N ATOM 1036 CA SER A 65 -7.440 4.522 5.275 1.00 6.90 C ATOM 1037 C SER A 65 -6.102 5.118 5.003 1.00 4.72 C ATOM 1038 O SER A 65 -5.645 5.289 3.874 1.00 3.91 O ATOM 1039 CB SER A 65 -7.243 2.998 5.210 1.00 7.28 C ATOM 1040 OG SER A 65 -8.454 2.422 5.677 1.00 10.56 O ATOM 0 H SER A 65 -8.694 4.448 3.655 1.00 6.85 H new ATOM 0 HA SER A 65 -7.838 4.757 6.262 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.026 2.677 4.191 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.401 2.688 5.828 1.00 7.28 H new ATOM 0 HG SER A 65 -9.108 2.399 4.947 1.00 10.56 H new ATOM 1046 N THR A 66 -5.358 5.341 6.101 1.00 4.48 N ATOM 1047 CA THR A 66 -3.987 5.742 6.040 1.00 3.80 C ATOM 1048 C THR A 66 -3.206 4.477 5.943 1.00 4.60 C ATOM 1049 O THR A 66 -3.404 3.600 6.783 1.00 5.33 O ATOM 1050 CB THR A 66 -3.570 6.589 7.206 1.00 2.85 C ATOM 1051 OG1 THR A 66 -4.439 7.705 7.336 1.00 2.15 O ATOM 1052 CG2 THR A 66 -2.222 7.266 6.908 1.00 3.40 C ATOM 0 H THR A 66 -5.716 5.241 7.051 1.00 4.48 H new ATOM 0 HA THR A 66 -3.808 6.386 5.179 1.00 3.80 H new ATOM 0 HB THR A 66 -3.557 5.934 8.077 1.00 2.85 H new ATOM 0 HG1 THR A 66 -4.159 8.250 8.101 1.00 2.15 H new ATOM 0 HG21 THR A 66 -1.927 7.879 7.760 1.00 3.40 H new ATOM 0 HG22 THR A 66 -1.464 6.504 6.729 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.319 7.896 6.024 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.427 4.319 4.858 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.542 3.221 4.617 1.00 3.85 C ATOM 1062 C LEU A 67 -0.156 3.766 4.663 1.00 3.80 C ATOM 1063 O LEU A 67 0.050 4.935 4.340 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.761 2.755 3.168 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.894 1.747 2.917 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.297 2.376 2.933 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.629 0.985 1.608 1.00 8.12 C ATOM 0 H LEU A 67 -2.415 5.002 4.101 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.706 2.418 5.336 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.951 3.636 2.555 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.831 2.313 2.811 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.890 1.046 3.752 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.044 1.604 2.749 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.480 2.833 3.906 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.363 3.138 2.156 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.434 0.271 1.433 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.583 1.691 0.779 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.681 0.452 1.683 1.00 8.12 H new ATOM 1079 N HIS A 68 0.802 2.953 5.142 1.00 2.94 N ATOM 1080 CA HIS A 68 2.119 3.462 5.372 1.00 4.17 C ATOM 1081 C HIS A 68 3.062 2.725 4.486 1.00 5.32 C ATOM 1082 O HIS A 68 3.054 1.506 4.323 1.00 7.70 O ATOM 1083 CB HIS A 68 2.500 3.339 6.857 1.00 5.57 C ATOM 1084 CG HIS A 68 1.667 4.114 7.835 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.582 3.752 9.164 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.901 5.231 7.714 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.748 4.641 9.768 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.303 5.547 8.917 1.00 16.30 N ATOM 0 H HIS A 68 0.671 1.966 5.366 1.00 2.94 H new ATOM 0 HA HIS A 68 2.164 4.524 5.133 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.456 2.285 7.133 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.537 3.655 6.969 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.777 5.794 6.801 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.483 4.610 10.814 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.342 6.314 9.107 1.00 16.30 H new ATOM 1096 N LEU A 69 4.017 3.510 3.954 1.00 5.29 N ATOM 1097 CA LEU A 69 4.923 2.966 2.991 1.00 3.97 C ATOM 1098 C LEU A 69 6.252 3.146 3.641 1.00 5.07 C ATOM 1099 O LEU A 69 6.578 4.208 4.168 1.00 4.34 O ATOM 1100 CB LEU A 69 4.902 3.794 1.695 1.00 6.08 C ATOM 1101 CG LEU A 69 5.454 3.046 0.471 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.499 1.929 0.014 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.655 3.962 -0.748 1.00 6.87 C ATOM 0 H LEU A 69 4.160 4.494 4.182 1.00 5.29 H new ATOM 0 HA LEU A 69 4.681 1.937 2.727 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.877 4.102 1.489 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.484 4.703 1.846 1.00 6.08 H new ATOM 0 HG LEU A 69 6.412 2.644 0.802 1.00 7.37 H new ATOM 0 HD11 LEU A 69 4.921 1.421 -0.853 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.364 1.212 0.824 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.535 2.361 -0.253 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.046 3.378 -1.581 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.700 4.405 -1.032 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.361 4.753 -0.496 1.00 6.87 H new ATOM 1115 N VAL A 70 7.084 2.092 3.570 1.00 4.29 N ATOM 1116 CA VAL A 70 8.444 2.003 4.005 1.00 6.26 C ATOM 1117 C VAL A 70 9.167 1.321 2.896 1.00 9.22 C ATOM 1118 O VAL A 70 8.568 0.976 1.878 1.00 9.36 O ATOM 1119 CB VAL A 70 8.621 1.239 5.284 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.902 1.529 6.084 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.388 1.374 6.193 1.00 8.54 C ATOM 0 H VAL A 70 6.768 1.211 3.165 1.00 4.29 H new ATOM 0 HA VAL A 70 8.827 3.000 4.221 1.00 6.26 H new ATOM 0 HB VAL A 70 8.735 0.209 4.945 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.914 0.917 6.986 1.00 9.76 H new ATOM 0 HG12 VAL A 70 10.774 1.293 5.473 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.927 2.583 6.361 1.00 9.76 H new ATOM 0 HG21 VAL A 70 7.549 0.809 7.111 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.229 2.424 6.437 1.00 8.54 H new ATOM 0 HG23 VAL A 70 6.511 0.985 5.676 1.00 8.54 H new ATOM 1131 N LEU A 71 10.468 1.062 3.116 1.00 12.71 N ATOM 1132 CA LEU A 71 11.324 0.237 2.320 1.00 16.06 C ATOM 1133 C LEU A 71 11.299 -1.151 2.861 1.00 18.09 C ATOM 1134 O LEU A 71 10.911 -1.390 4.003 1.00 19.26 O ATOM 1135 CB LEU A 71 12.759 0.791 2.338 1.00 17.10 C ATOM 1136 CG LEU A 71 12.845 2.307 2.092 1.00 19.37 C ATOM 1137 CD1 LEU A 71 14.143 2.876 2.689 1.00 19.57 C ATOM 1138 CD2 LEU A 71 12.747 2.597 0.585 1.00 17.51 C ATOM 0 H LEU A 71 10.960 1.462 3.915 1.00 12.71 H new ATOM 0 HA LEU A 71 10.972 0.231 1.288 1.00 16.06 H new ATOM 0 HB2 LEU A 71 13.214 0.563 3.302 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.347 0.276 1.578 1.00 17.10 H new ATOM 0 HG LEU A 71 12.010 2.799 2.590 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.188 3.950 2.506 1.00 19.57 H new ATOM 0 HD12 LEU A 71 14.162 2.690 3.763 1.00 19.57 H new ATOM 0 HD13 LEU A 71 15.001 2.392 2.222 1.00 19.57 H new ATOM 0 HD21 LEU A 71 12.808 3.672 0.417 1.00 17.51 H new ATOM 0 HD22 LEU A 71 13.566 2.101 0.065 1.00 17.51 H new ATOM 0 HD23 LEU A 71 11.796 2.224 0.204 1.00 17.51 H new