USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 180:sc= 0.385 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 167:sc= -0.026 (180deg=-0.23) USER MOD Single : A 1 MET N :NH3+ 176:sc= 2.38 (180deg=2.31) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 1.2 (180deg=0.928) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.117 USER MOD Single : A 25 ASN : amide:sc= 0.299 K(o=0.3,f=-0.59) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 1.27 (180deg=1.04) USER MOD Single : A 29 LYS NZ :NH3+ -159:sc= -0.0603 (180deg=-0.459) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.352 K(o=0.35,f=-3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0401 X(o=-0.04,f=-0.53) USER MOD Single : A 55 THR OG1 : rot -78:sc= 1.13 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 70:sc= 0.365 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0.109 X(o=0.11,f=-0.022) USER MOD Single : A 63 LYS NZ :NH3+ 161:sc= 1.3 (180deg=1.12) USER MOD Single : A 65 SER OG : rot -135:sc= 0.238 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.0205 K(o=-0.021,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.016 -7.517 -5.238 1.00 9.67 N ATOM 2 CA MET A 1 11.161 -7.593 -3.735 1.00 10.38 C ATOM 3 C MET A 1 9.773 -7.913 -3.172 1.00 9.62 C ATOM 4 O MET A 1 8.754 -7.478 -3.805 1.00 9.62 O ATOM 5 CB MET A 1 11.702 -6.217 -3.192 1.00 13.77 C ATOM 6 CG MET A 1 11.887 -6.041 -1.732 1.00 16.29 C ATOM 7 SD MET A 1 12.603 -4.359 -1.257 1.00 17.17 S ATOM 8 CE MET A 1 11.258 -3.295 -1.717 1.00 16.11 C ATOM 0 H1 MET A 1 11.923 -7.234 -5.660 1.00 9.67 H new ATOM 0 H2 MET A 1 10.738 -8.448 -5.607 1.00 9.67 H new ATOM 0 H3 MET A 1 10.287 -6.816 -5.481 1.00 9.67 H new ATOM 0 HA MET A 1 11.870 -8.363 -3.432 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.664 -6.030 -3.670 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.020 -5.438 -3.533 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.926 -6.171 -1.234 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.547 -6.825 -1.361 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.419 -2.303 -1.295 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.206 -3.224 -2.803 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.323 -3.705 -1.335 1.00 16.11 H new ATOM 20 N GLN A 2 9.638 -8.761 -2.111 1.00 9.27 N ATOM 21 CA GLN A 2 8.302 -9.138 -1.608 1.00 9.07 C ATOM 22 C GLN A 2 7.895 -8.309 -0.360 1.00 8.72 C ATOM 23 O GLN A 2 8.537 -8.236 0.655 1.00 8.22 O ATOM 24 CB GLN A 2 8.317 -10.667 -1.290 1.00 14.46 C ATOM 25 CG GLN A 2 9.191 -11.052 -0.104 1.00 17.01 C ATOM 26 CD GLN A 2 9.169 -12.511 0.171 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.483 -12.971 1.062 1.00 21.89 O ATOM 28 NE2 GLN A 2 9.907 -13.301 -0.640 1.00 19.49 N ATOM 0 H GLN A 2 10.419 -9.181 -1.607 1.00 9.27 H new ATOM 0 HA GLN A 2 7.555 -8.921 -2.372 1.00 9.07 H new ATOM 0 HB2 GLN A 2 7.296 -10.996 -1.096 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.663 -11.206 -2.172 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.217 -10.738 -0.296 1.00 17.01 H new ATOM 0 HG3 GLN A 2 8.853 -10.514 0.782 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.473 -12.885 -1.380 1.00 19.49 H new ATOM 0 HE22 GLN A 2 9.898 -14.313 -0.513 1.00 19.49 H new ATOM 37 N ILE A 3 6.669 -7.648 -0.418 1.00 5.87 N ATOM 38 CA ILE A 3 6.159 -6.940 0.759 1.00 5.07 C ATOM 39 C ILE A 3 4.855 -7.501 1.103 1.00 4.01 C ATOM 40 O ILE A 3 4.220 -8.121 0.273 1.00 4.61 O ATOM 41 CB ILE A 3 5.958 -5.418 0.504 1.00 6.55 C ATOM 42 CG1 ILE A 3 4.964 -5.071 -0.650 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.343 -4.745 0.367 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.621 -3.584 -0.731 1.00 10.83 C ATOM 0 H ILE A 3 6.067 -7.610 -1.241 1.00 5.87 H new ATOM 0 HA ILE A 3 6.893 -7.061 1.556 1.00 5.07 H new ATOM 0 HB ILE A 3 5.449 -4.999 1.372 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.396 -5.389 -1.599 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.045 -5.641 -0.511 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.213 -3.678 0.188 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.911 -4.892 1.285 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.883 -5.190 -0.469 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.927 -3.415 -1.554 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.160 -3.266 0.204 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.532 -3.009 -0.901 1.00 10.83 H new ATOM 56 N PHE A 4 4.454 -7.350 2.382 1.00 4.55 N ATOM 57 CA PHE A 4 3.225 -7.718 2.844 1.00 4.68 C ATOM 58 C PHE A 4 2.294 -6.516 2.845 1.00 5.30 C ATOM 59 O PHE A 4 2.636 -5.384 3.158 1.00 5.58 O ATOM 60 CB PHE A 4 3.278 -8.224 4.300 1.00 4.83 C ATOM 61 CG PHE A 4 4.038 -9.550 4.306 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.433 -9.550 4.509 1.00 8.34 C ATOM 63 CD2 PHE A 4 3.331 -10.805 4.257 1.00 6.69 C ATOM 64 CE1 PHE A 4 6.128 -10.765 4.550 1.00 10.61 C ATOM 65 CE2 PHE A 4 4.076 -11.987 4.403 1.00 9.10 C ATOM 66 CZ PHE A 4 5.444 -11.987 4.548 1.00 8.90 C ATOM 0 H PHE A 4 5.051 -6.944 3.103 1.00 4.55 H new ATOM 0 HA PHE A 4 2.874 -8.513 2.186 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.776 -7.495 4.940 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.271 -8.359 4.694 1.00 4.83 H new ATOM 0 HD1 PHE A 4 5.963 -8.617 4.632 1.00 8.34 H new ATOM 0 HD2 PHE A 4 2.261 -10.836 4.112 1.00 6.69 H new ATOM 0 HE1 PHE A 4 7.207 -10.760 4.584 1.00 10.61 H new ATOM 0 HE2 PHE A 4 3.554 -12.933 4.401 1.00 9.10 H new ATOM 0 HZ PHE A 4 5.983 -12.916 4.659 1.00 8.90 H new ATOM 76 N VAL A 5 0.997 -6.733 2.542 1.00 4.44 N ATOM 77 CA VAL A 5 -0.003 -5.663 2.740 1.00 3.87 C ATOM 78 C VAL A 5 -0.985 -6.307 3.679 1.00 4.93 C ATOM 79 O VAL A 5 -1.277 -7.443 3.465 1.00 6.84 O ATOM 80 CB VAL A 5 -0.676 -5.088 1.449 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.706 -4.035 1.872 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.380 -4.384 0.578 1.00 9.13 C ATOM 0 H VAL A 5 0.626 -7.608 2.172 1.00 4.44 H new ATOM 0 HA VAL A 5 0.466 -4.758 3.125 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.140 -5.900 0.890 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.188 -3.621 0.986 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.458 -4.498 2.511 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.206 -3.236 2.420 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.095 -3.986 -0.319 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.832 -3.568 1.142 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.152 -5.099 0.293 1.00 9.13 H new ATOM 92 N LYS A 6 -1.530 -5.616 4.683 1.00 6.04 N ATOM 93 CA LYS A 6 -2.264 -6.164 5.806 1.00 6.12 C ATOM 94 C LYS A 6 -3.412 -5.257 6.313 1.00 6.57 C ATOM 95 O LYS A 6 -3.250 -4.051 6.523 1.00 5.76 O ATOM 96 CB LYS A 6 -1.358 -6.538 6.990 1.00 7.45 C ATOM 97 CG LYS A 6 -1.868 -7.458 7.989 1.00 11.12 C ATOM 98 CD LYS A 6 -0.758 -8.034 8.836 1.00 14.54 C ATOM 99 CE LYS A 6 -1.324 -8.866 10.064 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.347 -9.741 10.624 1.00 20.55 N ATOM 0 H LYS A 6 -1.462 -4.599 4.728 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.710 -7.071 5.399 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.441 -6.965 6.584 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.081 -5.615 7.500 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.583 -6.941 8.629 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.408 -8.267 7.497 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.128 -8.677 8.221 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.126 -7.226 9.205 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.676 -8.179 10.833 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.186 -9.449 9.738 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.764 -10.262 11.422 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.029 -10.415 9.899 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.465 -9.185 10.960 1.00 20.55 H new ATOM 114 N THR A 7 -4.567 -5.887 6.566 1.00 7.41 N ATOM 115 CA THR A 7 -5.792 -5.250 7.132 1.00 7.48 C ATOM 116 C THR A 7 -6.091 -5.536 8.543 1.00 8.75 C ATOM 117 O THR A 7 -5.723 -6.581 9.112 1.00 8.58 O ATOM 118 CB THR A 7 -7.059 -5.618 6.417 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.351 -6.991 6.418 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.051 -5.084 4.919 1.00 9.17 C ATOM 0 H THR A 7 -4.692 -6.882 6.382 1.00 7.41 H new ATOM 0 HA THR A 7 -5.518 -4.203 7.006 1.00 7.48 H new ATOM 0 HB THR A 7 -7.848 -5.129 6.989 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.189 -7.147 5.935 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.982 -5.366 4.427 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.956 -3.998 4.920 1.00 9.17 H new ATOM 0 HG23 THR A 7 -6.210 -5.521 4.381 1.00 9.17 H new ATOM 128 N LEU A 8 -6.739 -4.624 9.223 1.00 9.84 N ATOM 129 CA LEU A 8 -7.007 -4.725 10.650 1.00 14.15 C ATOM 130 C LEU A 8 -8.096 -5.735 10.950 1.00 17.37 C ATOM 131 O LEU A 8 -8.236 -6.188 12.064 1.00 17.01 O ATOM 132 CB LEU A 8 -7.344 -3.343 11.222 1.00 16.63 C ATOM 133 CG LEU A 8 -6.292 -2.216 10.964 1.00 18.88 C ATOM 134 CD1 LEU A 8 -6.870 -0.800 11.265 1.00 19.31 C ATOM 135 CD2 LEU A 8 -4.932 -2.383 11.710 1.00 18.59 C ATOM 0 H LEU A 8 -7.105 -3.771 8.799 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.104 -5.089 11.140 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.299 -3.023 10.805 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -7.483 -3.442 12.298 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.073 -2.318 9.901 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -6.106 -0.047 11.073 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.732 -0.615 10.624 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -7.177 -0.747 12.310 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -4.276 -1.549 11.462 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -5.107 -2.399 12.786 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -4.462 -3.318 11.404 1.00 18.59 H new ATOM 147 N THR A 9 -8.877 -6.115 9.915 1.00 18.33 N ATOM 148 CA THR A 9 -9.816 -7.236 9.994 1.00 19.24 C ATOM 149 C THR A 9 -9.212 -8.582 9.533 1.00 19.48 C ATOM 150 O THR A 9 -9.891 -9.594 9.389 1.00 23.14 O ATOM 151 CB THR A 9 -11.063 -7.020 9.181 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.845 -6.799 7.799 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.782 -5.794 9.661 1.00 19.70 C ATOM 0 H THR A 9 -8.868 -5.649 9.007 1.00 18.33 H new ATOM 0 HA THR A 9 -10.057 -7.281 11.056 1.00 19.24 H new ATOM 0 HB THR A 9 -11.625 -7.945 9.310 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.706 -6.670 7.348 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.684 -5.645 9.067 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.054 -5.919 10.709 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.131 -4.926 9.556 1.00 19.70 H new ATOM 161 N GLY A 10 -7.904 -8.615 9.505 1.00 19.43 N ATOM 162 CA GLY A 10 -7.124 -9.849 9.555 1.00 18.74 C ATOM 163 C GLY A 10 -7.094 -10.570 8.248 1.00 17.62 C ATOM 164 O GLY A 10 -7.282 -11.778 8.175 1.00 19.74 O ATOM 0 H GLY A 10 -7.330 -7.774 9.446 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.104 -9.616 9.859 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.542 -10.506 10.318 1.00 18.74 H new ATOM 168 N LYS A 11 -6.765 -9.883 7.166 1.00 13.56 N ATOM 169 CA LYS A 11 -6.201 -10.539 6.027 1.00 11.91 C ATOM 170 C LYS A 11 -4.850 -10.081 5.740 1.00 10.18 C ATOM 171 O LYS A 11 -4.621 -8.875 5.820 1.00 9.10 O ATOM 172 CB LYS A 11 -7.026 -10.409 4.710 1.00 13.43 C ATOM 173 CG LYS A 11 -6.583 -11.282 3.551 1.00 16.69 C ATOM 174 CD LYS A 11 -7.698 -11.292 2.434 1.00 17.92 C ATOM 175 CE LYS A 11 -7.294 -12.216 1.264 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.304 -12.172 0.215 1.00 21.93 N ATOM 0 H LYS A 11 -6.883 -8.875 7.065 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.207 -11.587 6.327 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -8.067 -10.640 4.934 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.993 -9.369 4.387 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.646 -10.908 3.139 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.395 -12.298 3.900 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.643 -11.629 2.860 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.858 -10.279 2.065 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.329 -11.906 0.863 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.176 -13.239 1.623 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.953 -12.673 -0.626 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.175 -12.630 0.552 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.506 -11.182 -0.031 1.00 21.93 H new ATOM 190 N THR A 12 -3.932 -11.000 5.401 1.00 9.63 N ATOM 191 CA THR A 12 -2.472 -10.620 5.103 1.00 9.85 C ATOM 192 C THR A 12 -2.218 -11.078 3.650 1.00 11.66 C ATOM 193 O THR A 12 -2.481 -12.210 3.348 1.00 12.33 O ATOM 194 CB THR A 12 -1.389 -11.409 5.909 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.590 -11.168 7.301 1.00 10.91 O ATOM 196 CG2 THR A 12 0.052 -10.853 5.560 1.00 9.63 C ATOM 0 H THR A 12 -4.131 -11.997 5.318 1.00 9.63 H new ATOM 0 HA THR A 12 -2.379 -9.560 5.337 1.00 9.85 H new ATOM 0 HB THR A 12 -1.468 -12.468 5.661 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.918 -11.659 7.818 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.802 -11.407 6.125 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.240 -10.973 4.493 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.108 -9.796 5.822 1.00 9.63 H new ATOM 204 N ILE A 13 -1.698 -10.232 2.753 1.00 10.42 N ATOM 205 CA ILE A 13 -1.292 -10.602 1.355 1.00 11.84 C ATOM 206 C ILE A 13 0.138 -10.200 1.095 1.00 10.55 C ATOM 207 O ILE A 13 0.661 -9.230 1.553 1.00 11.92 O ATOM 208 CB ILE A 13 -2.213 -9.946 0.306 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.221 -8.394 0.204 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.716 -10.438 0.565 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.261 -7.704 -0.700 1.00 16.46 C ATOM 0 H ILE A 13 -1.537 -9.247 2.964 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.385 -11.684 1.265 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.789 -10.271 -0.644 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.350 -8.000 1.212 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -1.233 -8.083 -0.136 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.380 -9.982 -0.170 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.764 -11.523 0.474 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -4.028 -10.144 1.567 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -3.124 -6.624 -0.653 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.131 -8.042 -1.728 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.265 -7.958 -0.359 1.00 16.46 H new ATOM 223 N THR A 14 0.862 -11.021 0.197 1.00 9.39 N ATOM 224 CA THR A 14 2.229 -10.702 -0.342 1.00 9.63 C ATOM 225 C THR A 14 2.095 -10.077 -1.719 1.00 11.20 C ATOM 226 O THR A 14 1.119 -10.270 -2.505 1.00 11.63 O ATOM 227 CB THR A 14 3.321 -11.741 -0.329 1.00 10.38 C ATOM 228 OG1 THR A 14 2.835 -12.969 -0.920 1.00 16.30 O ATOM 229 CG2 THR A 14 3.574 -11.969 1.176 1.00 11.66 C ATOM 0 H THR A 14 0.494 -11.906 -0.152 1.00 9.39 H new ATOM 0 HA THR A 14 2.611 -10.016 0.414 1.00 9.63 H new ATOM 0 HB THR A 14 4.209 -11.437 -0.882 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.548 -13.641 -0.911 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.359 -12.715 1.304 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.884 -11.032 1.639 1.00 11.66 H new ATOM 0 HG23 THR A 14 2.658 -12.321 1.650 1.00 11.66 H new ATOM 237 N LEU A 15 3.061 -9.200 -2.072 1.00 8.29 N ATOM 238 CA LEU A 15 3.034 -8.548 -3.368 1.00 9.03 C ATOM 239 C LEU A 15 4.366 -8.656 -3.966 1.00 8.59 C ATOM 240 O LEU A 15 5.319 -8.896 -3.253 1.00 7.79 O ATOM 241 CB LEU A 15 2.687 -7.079 -3.336 1.00 11.08 C ATOM 242 CG LEU A 15 1.297 -6.725 -2.932 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.196 -5.151 -2.945 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.160 -7.229 -3.847 1.00 15.27 C ATOM 0 H LEU A 15 3.849 -8.941 -1.479 1.00 8.29 H new ATOM 0 HA LEU A 15 2.251 -9.052 -3.935 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.376 -6.582 -2.653 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.868 -6.666 -4.328 1.00 11.08 H new ATOM 0 HG LEU A 15 1.150 -7.206 -1.965 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.190 -4.849 -2.654 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.918 -4.734 -2.243 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.410 -4.781 -3.948 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.800 -6.906 -3.445 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.290 -6.819 -4.849 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.186 -8.318 -3.894 1.00 15.27 H new ATOM 256 N GLU A 16 4.475 -8.450 -5.329 1.00 11.04 N ATOM 257 CA GLU A 16 5.819 -8.245 -5.897 1.00 11.50 C ATOM 258 C GLU A 16 5.991 -6.784 -6.239 1.00 10.13 C ATOM 259 O GLU A 16 5.172 -6.178 -6.919 1.00 9.83 O ATOM 260 CB GLU A 16 5.990 -9.221 -7.156 1.00 17.22 C ATOM 261 CG GLU A 16 7.455 -9.280 -7.651 1.00 23.33 C ATOM 262 CD GLU A 16 8.382 -9.893 -6.602 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.028 -10.887 -5.942 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.484 -9.330 -6.441 1.00 28.90 O ATOM 0 H GLU A 16 3.700 -8.426 -5.992 1.00 11.04 H new ATOM 0 HA GLU A 16 6.605 -8.494 -5.184 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.659 -10.223 -6.885 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.347 -8.881 -7.968 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.506 -9.866 -8.569 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.797 -8.274 -7.896 1.00 23.33 H new ATOM 271 N VAL A 17 7.119 -6.217 -5.764 1.00 8.99 N ATOM 272 CA VAL A 17 7.393 -4.758 -5.939 1.00 8.85 C ATOM 273 C VAL A 17 8.847 -4.495 -6.239 1.00 8.04 C ATOM 274 O VAL A 17 9.744 -5.254 -5.931 1.00 8.99 O ATOM 275 CB VAL A 17 7.071 -3.905 -4.709 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.528 -3.851 -4.559 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.574 -4.582 -3.403 1.00 10.54 C ATOM 0 H VAL A 17 7.848 -6.727 -5.265 1.00 8.99 H new ATOM 0 HA VAL A 17 6.739 -4.478 -6.765 1.00 8.85 H new ATOM 0 HB VAL A 17 7.540 -2.930 -4.845 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.268 -3.249 -3.689 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.091 -3.405 -5.453 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.139 -4.861 -4.430 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.330 -3.951 -2.549 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.091 -5.552 -3.287 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.654 -4.718 -3.456 1.00 10.54 H new ATOM 287 N GLU A 18 9.148 -3.322 -6.865 1.00 7.29 N ATOM 288 CA GLU A 18 10.457 -2.797 -6.916 1.00 7.08 C ATOM 289 C GLU A 18 10.598 -1.852 -5.723 1.00 6.45 C ATOM 290 O GLU A 18 9.653 -1.150 -5.399 1.00 5.28 O ATOM 291 CB GLU A 18 10.768 -2.144 -8.276 1.00 10.28 C ATOM 292 CG GLU A 18 10.462 -2.983 -9.503 1.00 12.65 C ATOM 293 CD GLU A 18 11.245 -4.336 -9.571 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.484 -4.268 -9.319 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.693 -5.364 -10.001 1.00 18.17 O ATOM 0 H GLU A 18 8.453 -2.744 -7.338 1.00 7.29 H new ATOM 0 HA GLU A 18 11.204 -3.587 -6.838 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.205 -1.214 -8.347 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.825 -1.879 -8.296 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.393 -3.194 -9.527 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.691 -2.399 -10.394 1.00 12.65 H new ATOM 302 N PRO A 19 11.764 -1.626 -5.268 1.00 7.24 N ATOM 303 CA PRO A 19 12.096 -0.475 -4.432 1.00 7.07 C ATOM 304 C PRO A 19 11.835 0.915 -5.023 1.00 6.65 C ATOM 305 O PRO A 19 11.740 1.904 -4.294 1.00 6.37 O ATOM 306 CB PRO A 19 13.601 -0.658 -4.226 1.00 7.61 C ATOM 307 CG PRO A 19 13.896 -2.082 -4.415 1.00 8.16 C ATOM 308 CD PRO A 19 12.864 -2.590 -5.398 1.00 7.49 C ATOM 0 HA PRO A 19 11.464 -0.474 -3.544 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.163 -0.051 -4.936 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.895 -0.334 -3.228 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.906 -2.224 -4.800 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.836 -2.623 -3.470 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.257 -2.616 -6.414 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.542 -3.602 -5.154 1.00 7.49 H new ATOM 316 N SER A 20 11.768 0.959 -6.407 1.00 6.80 N ATOM 317 CA SER A 20 11.436 2.166 -7.115 1.00 6.28 C ATOM 318 C SER A 20 9.944 2.280 -7.353 1.00 8.45 C ATOM 319 O SER A 20 9.478 3.341 -7.808 1.00 7.26 O ATOM 320 CB SER A 20 12.096 2.177 -8.492 1.00 8.57 C ATOM 321 OG SER A 20 11.742 1.136 -9.379 1.00 11.13 O ATOM 0 H SER A 20 11.946 0.155 -7.009 1.00 6.80 H new ATOM 0 HA SER A 20 11.787 2.992 -6.497 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.862 3.127 -8.973 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.176 2.149 -8.351 1.00 8.57 H new ATOM 0 HG SER A 20 12.224 1.249 -10.225 1.00 11.13 H new ATOM 327 N ASP A 21 9.162 1.296 -7.012 1.00 7.50 N ATOM 328 CA ASP A 21 7.692 1.450 -7.158 1.00 7.70 C ATOM 329 C ASP A 21 7.023 2.460 -6.275 1.00 7.08 C ATOM 330 O ASP A 21 7.093 2.372 -5.009 1.00 8.11 O ATOM 331 CB ASP A 21 6.987 0.081 -6.915 1.00 11.00 C ATOM 332 CG ASP A 21 7.092 -0.837 -8.140 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.233 -0.277 -9.253 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.944 -2.069 -8.013 1.00 18.03 O ATOM 0 H ASP A 21 9.475 0.399 -6.641 1.00 7.50 H new ATOM 0 HA ASP A 21 7.582 1.822 -8.177 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.436 -0.411 -6.052 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.937 0.250 -6.676 1.00 11.00 H new ATOM 339 N THR A 22 6.250 3.337 -6.870 1.00 5.37 N ATOM 340 CA THR A 22 5.357 4.248 -6.217 1.00 6.01 C ATOM 341 C THR A 22 4.193 3.602 -5.411 1.00 8.01 C ATOM 342 O THR A 22 3.765 2.499 -5.619 1.00 8.11 O ATOM 343 CB THR A 22 4.578 5.275 -7.144 1.00 8.92 C ATOM 344 OG1 THR A 22 3.721 4.649 -8.143 1.00 10.22 O ATOM 345 CG2 THR A 22 5.596 6.127 -7.781 1.00 9.65 C ATOM 0 H THR A 22 6.231 3.435 -7.885 1.00 5.37 H new ATOM 0 HA THR A 22 6.101 4.736 -5.587 1.00 6.01 H new ATOM 0 HB THR A 22 3.890 5.851 -6.525 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.275 5.343 -8.672 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.108 6.853 -8.431 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.164 6.652 -7.013 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.271 5.508 -8.371 1.00 9.65 H new ATOM 353 N ILE A 23 3.639 4.300 -4.417 1.00 8.32 N ATOM 354 CA ILE A 23 2.385 3.904 -3.697 1.00 9.92 C ATOM 355 C ILE A 23 1.131 3.740 -4.627 1.00 10.01 C ATOM 356 O ILE A 23 0.310 2.866 -4.481 1.00 8.71 O ATOM 357 CB ILE A 23 2.173 4.817 -2.507 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.260 4.825 -1.499 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.800 4.570 -1.848 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.768 3.413 -1.078 1.00 12.30 C ATOM 0 H ILE A 23 4.040 5.172 -4.070 1.00 8.32 H new ATOM 0 HA ILE A 23 2.521 2.892 -3.316 1.00 9.92 H new ATOM 0 HB ILE A 23 2.195 5.820 -2.933 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.100 5.395 -1.895 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.909 5.350 -0.610 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.679 5.241 -0.997 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.009 4.758 -2.574 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.741 3.537 -1.506 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.562 3.518 -0.338 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.944 2.843 -0.648 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.154 2.889 -1.953 1.00 12.30 H new ATOM 372 N GLU A 24 0.979 4.522 -5.707 1.00 9.54 N ATOM 373 CA GLU A 24 0.052 4.301 -6.796 1.00 11.81 C ATOM 374 C GLU A 24 0.209 2.877 -7.520 1.00 11.14 C ATOM 375 O GLU A 24 -0.762 2.137 -7.614 1.00 10.62 O ATOM 376 CB GLU A 24 0.057 5.486 -7.774 1.00 19.24 C ATOM 377 CG GLU A 24 -0.834 5.399 -8.978 1.00 27.76 C ATOM 378 CD GLU A 24 -0.855 6.692 -9.776 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.096 7.483 -9.657 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.826 6.897 -10.509 1.00 34.80 O ATOM 0 H GLU A 24 1.535 5.367 -5.838 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.940 4.252 -6.348 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.218 6.382 -7.217 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.080 5.629 -8.123 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.496 4.585 -9.619 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.848 5.155 -8.660 1.00 27.76 H new ATOM 387 N ASN A 25 1.444 2.425 -7.843 1.00 9.43 N ATOM 388 CA ASN A 25 1.750 1.060 -8.316 1.00 10.96 C ATOM 389 C ASN A 25 1.389 0.059 -7.268 1.00 9.68 C ATOM 390 O ASN A 25 0.860 -0.984 -7.575 1.00 9.33 O ATOM 391 CB ASN A 25 3.239 0.821 -8.654 1.00 16.78 C ATOM 392 CG ASN A 25 3.640 1.668 -9.878 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.845 2.315 -10.595 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.979 1.531 -10.189 1.00 24.70 N ATOM 0 H ASN A 25 2.273 3.016 -7.779 1.00 9.43 H new ATOM 0 HA ASN A 25 1.165 0.947 -9.229 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.862 1.084 -7.799 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.409 -0.236 -8.860 1.00 16.78 H new ATOM 0 HD21 ASN A 25 5.354 1.967 -11.032 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.593 0.994 -9.576 1.00 24.70 H new ATOM 401 N VAL A 26 1.639 0.294 -5.968 1.00 6.52 N ATOM 402 CA VAL A 26 1.254 -0.706 -4.947 1.00 5.53 C ATOM 403 C VAL A 26 -0.272 -0.938 -4.911 1.00 4.42 C ATOM 404 O VAL A 26 -0.792 -2.053 -4.804 1.00 3.40 O ATOM 405 CB VAL A 26 1.710 -0.292 -3.473 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.261 -1.281 -2.421 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.274 -0.202 -3.294 1.00 8.12 C ATOM 0 H VAL A 26 2.089 1.134 -5.605 1.00 6.52 H new ATOM 0 HA VAL A 26 1.769 -1.619 -5.245 1.00 5.53 H new ATOM 0 HB VAL A 26 1.243 0.684 -3.344 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.599 -0.947 -1.440 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.173 -1.349 -2.426 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.686 -2.261 -2.638 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.507 0.084 -2.268 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.721 -1.172 -3.511 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.676 0.544 -3.979 1.00 8.12 H new ATOM 417 N LYS A 27 -1.147 0.070 -4.898 1.00 2.64 N ATOM 418 CA LYS A 27 -2.599 -0.002 -4.910 1.00 4.14 C ATOM 419 C LYS A 27 -3.194 -0.570 -6.145 1.00 5.58 C ATOM 420 O LYS A 27 -4.214 -1.259 -6.233 1.00 4.11 O ATOM 421 CB LYS A 27 -3.279 1.396 -4.606 1.00 3.97 C ATOM 422 CG LYS A 27 -2.862 2.048 -3.325 1.00 7.45 C ATOM 423 CD LYS A 27 -3.384 3.459 -3.069 1.00 9.02 C ATOM 424 CE LYS A 27 -2.965 4.550 -4.079 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.499 5.835 -3.700 1.00 15.47 N ATOM 0 H LYS A 27 -0.824 1.037 -4.877 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.814 -0.703 -4.103 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.057 2.075 -5.429 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.360 1.259 -4.589 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.183 1.412 -2.500 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.773 2.079 -3.298 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.473 3.419 -3.044 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.054 3.769 -2.078 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.878 4.605 -4.131 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.319 4.284 -5.075 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.276 6.535 -4.437 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.531 5.764 -3.591 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.076 6.135 -2.799 1.00 15.47 H new ATOM 439 N ALA A 28 -2.436 -0.362 -7.249 1.00 6.61 N ATOM 440 CA ALA A 28 -2.692 -1.030 -8.493 1.00 7.74 C ATOM 441 C ALA A 28 -2.417 -2.550 -8.455 1.00 9.17 C ATOM 442 O ALA A 28 -3.184 -3.308 -8.966 1.00 11.45 O ATOM 443 CB ALA A 28 -1.745 -0.389 -9.599 1.00 7.68 C ATOM 0 H ALA A 28 -1.640 0.275 -7.275 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.752 -0.902 -8.712 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.920 -0.880 -10.556 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.962 0.675 -9.692 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.703 -0.523 -9.308 1.00 7.68 H new ATOM 449 N LYS A 29 -1.354 -2.954 -7.807 1.00 8.96 N ATOM 450 CA LYS A 29 -0.978 -4.326 -7.460 1.00 7.90 C ATOM 451 C LYS A 29 -1.992 -4.868 -6.459 1.00 6.92 C ATOM 452 O LYS A 29 -2.407 -5.991 -6.660 1.00 6.87 O ATOM 453 CB LYS A 29 0.470 -4.510 -6.993 1.00 10.28 C ATOM 454 CG LYS A 29 1.483 -4.059 -8.112 1.00 14.94 C ATOM 455 CD LYS A 29 2.926 -3.790 -7.561 1.00 19.69 C ATOM 456 CE LYS A 29 3.857 -3.497 -8.677 1.00 22.63 C ATOM 457 NZ LYS A 29 4.042 -4.722 -9.515 1.00 24.98 N ATOM 0 H LYS A 29 -0.661 -2.283 -7.474 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.007 -4.911 -8.379 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.641 -3.929 -6.087 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.644 -5.556 -6.739 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.532 -4.829 -8.882 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.108 -3.154 -8.590 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.906 -2.951 -6.865 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.277 -4.658 -7.004 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.464 -2.684 -9.287 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.818 -3.165 -8.284 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.926 -4.642 -10.056 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.087 -5.560 -8.900 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.241 -4.817 -10.172 1.00 24.98 H new ATOM 471 N ILE A 30 -2.477 -4.114 -5.481 1.00 4.57 N ATOM 472 CA ILE A 30 -3.569 -4.568 -4.565 1.00 5.58 C ATOM 473 C ILE A 30 -4.906 -4.691 -5.251 1.00 7.26 C ATOM 474 O ILE A 30 -5.754 -5.518 -4.846 1.00 9.46 O ATOM 475 CB ILE A 30 -3.728 -3.659 -3.282 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.378 -3.568 -2.468 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.833 -4.132 -2.344 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.384 -2.312 -1.565 1.00 2.00 C ATOM 0 H ILE A 30 -2.141 -3.172 -5.283 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.249 -5.560 -4.247 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.002 -2.675 -3.661 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.251 -4.463 -1.859 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.532 -3.527 -3.155 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.890 -3.465 -1.484 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.786 -4.125 -2.872 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.614 -5.144 -2.005 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.448 -2.260 -1.008 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.489 -1.420 -2.183 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.219 -2.370 -0.867 1.00 2.00 H new ATOM 490 N GLN A 31 -5.181 -3.889 -6.309 1.00 7.06 N ATOM 491 CA GLN A 31 -6.383 -4.062 -7.197 1.00 8.67 C ATOM 492 C GLN A 31 -6.306 -5.328 -8.015 1.00 10.90 C ATOM 493 O GLN A 31 -7.239 -6.082 -8.095 1.00 9.63 O ATOM 494 CB GLN A 31 -6.666 -2.911 -8.183 1.00 9.12 C ATOM 495 CG GLN A 31 -7.888 -3.192 -9.078 1.00 10.76 C ATOM 496 CD GLN A 31 -8.498 -1.950 -9.653 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.559 -1.491 -9.228 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.922 -1.454 -10.740 1.00 14.76 N ATOM 0 H GLN A 31 -4.587 -3.105 -6.579 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.198 -4.090 -6.474 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.832 -1.990 -7.624 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.789 -2.749 -8.810 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.590 -3.853 -9.892 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.641 -3.723 -8.496 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -7.043 -1.848 -11.076 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.358 -0.679 -11.240 1.00 14.76 H new ATOM 507 N ASP A 32 -5.098 -5.666 -8.567 1.00 10.93 N ATOM 508 CA ASP A 32 -4.844 -6.912 -9.363 1.00 14.01 C ATOM 509 C ASP A 32 -5.062 -8.175 -8.553 1.00 14.04 C ATOM 510 O ASP A 32 -5.757 -9.115 -8.923 1.00 13.39 O ATOM 511 CB ASP A 32 -3.442 -6.764 -9.929 1.00 18.01 C ATOM 512 CG ASP A 32 -3.147 -7.933 -10.900 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.026 -8.037 -11.826 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.199 -8.738 -10.681 1.00 25.17 O ATOM 0 H ASP A 32 -4.270 -5.079 -8.471 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.561 -7.024 -10.177 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.349 -5.812 -10.451 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.711 -6.757 -9.120 1.00 18.01 H new ATOM 519 N LYS A 33 -4.481 -8.102 -7.308 1.00 14.22 N ATOM 520 CA LYS A 33 -4.542 -9.158 -6.299 1.00 14.00 C ATOM 521 C LYS A 33 -5.904 -9.284 -5.676 1.00 12.37 C ATOM 522 O LYS A 33 -6.485 -10.344 -5.611 1.00 12.17 O ATOM 523 CB LYS A 33 -3.529 -8.764 -5.171 1.00 18.62 C ATOM 524 CG LYS A 33 -3.257 -9.925 -4.202 1.00 24.00 C ATOM 525 CD LYS A 33 -2.579 -11.059 -4.958 1.00 27.61 C ATOM 526 CE LYS A 33 -1.158 -10.723 -5.492 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.677 -11.757 -6.418 1.00 30.06 N ATOM 0 H LYS A 33 -3.955 -7.285 -6.998 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.309 -10.111 -6.775 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.591 -8.444 -5.624 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.921 -7.913 -4.614 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.623 -9.589 -3.381 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.191 -10.273 -3.761 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.510 -11.926 -4.301 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.210 -11.346 -5.799 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.176 -9.758 -5.999 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.465 -10.630 -4.655 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.273 -11.505 -6.757 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.637 -12.672 -5.926 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.326 -11.827 -7.228 1.00 30.06 H new ATOM 541 N GLU A 34 -6.524 -8.153 -5.209 1.00 10.11 N ATOM 542 CA GLU A 34 -7.645 -8.269 -4.285 1.00 10.07 C ATOM 543 C GLU A 34 -8.900 -7.659 -4.840 1.00 9.32 C ATOM 544 O GLU A 34 -9.942 -7.800 -4.148 1.00 11.61 O ATOM 545 CB GLU A 34 -7.383 -7.599 -2.888 1.00 14.77 C ATOM 546 CG GLU A 34 -6.425 -8.464 -2.043 1.00 18.75 C ATOM 547 CD GLU A 34 -7.132 -9.738 -1.567 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.272 -9.756 -1.075 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.492 -10.804 -1.797 1.00 25.19 O ATOM 0 H GLU A 34 -6.263 -7.199 -5.459 1.00 10.11 H new ATOM 0 HA GLU A 34 -7.763 -9.344 -4.150 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.956 -6.606 -3.029 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.327 -7.468 -2.358 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.547 -8.727 -2.633 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.073 -7.894 -1.184 1.00 18.75 H new ATOM 556 N GLY A 35 -8.912 -6.994 -6.053 1.00 7.22 N ATOM 557 CA GLY A 35 -10.162 -6.326 -6.553 1.00 6.29 C ATOM 558 C GLY A 35 -10.584 -5.117 -5.907 1.00 6.93 C ATOM 559 O GLY A 35 -11.745 -4.808 -5.968 1.00 7.41 O ATOM 0 H GLY A 35 -8.106 -6.911 -6.672 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.023 -6.108 -7.612 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.977 -7.046 -6.480 1.00 6.29 H new ATOM 563 N ILE A 36 -9.719 -4.340 -5.259 1.00 5.86 N ATOM 564 CA ILE A 36 -10.167 -3.118 -4.600 1.00 6.07 C ATOM 565 C ILE A 36 -9.995 -1.838 -5.422 1.00 6.36 C ATOM 566 O ILE A 36 -8.828 -1.619 -5.860 1.00 6.18 O ATOM 567 CB ILE A 36 -9.427 -2.918 -3.257 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.334 -4.186 -2.458 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.150 -1.738 -2.473 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.692 -3.943 -1.113 1.00 9.49 C ATOM 0 H ILE A 36 -8.720 -4.531 -5.177 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.237 -3.270 -4.457 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.389 -2.642 -3.443 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.331 -4.603 -2.317 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -8.755 -4.925 -3.011 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.648 -1.574 -1.519 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.106 -0.826 -3.068 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.192 -2.005 -2.294 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.640 -4.881 -0.560 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.686 -3.550 -1.256 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.287 -3.223 -0.551 1.00 9.49 H new ATOM 582 N PRO A 37 -10.968 -0.967 -5.700 1.00 8.65 N ATOM 583 CA PRO A 37 -10.818 0.359 -6.352 1.00 9.18 C ATOM 584 C PRO A 37 -9.753 1.180 -5.687 1.00 9.85 C ATOM 585 O PRO A 37 -10.006 1.557 -4.532 1.00 8.51 O ATOM 586 CB PRO A 37 -12.235 0.957 -6.351 1.00 11.42 C ATOM 587 CG PRO A 37 -13.095 -0.303 -6.384 1.00 9.27 C ATOM 588 CD PRO A 37 -12.347 -1.196 -5.355 1.00 8.33 C ATOM 0 HA PRO A 37 -10.455 0.309 -7.378 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -12.425 1.561 -5.464 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.411 1.597 -7.216 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -14.126 -0.107 -6.088 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.128 -0.755 -7.376 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.564 -0.903 -4.328 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.622 -2.246 -5.452 1.00 8.33 H new ATOM 596 N PRO A 38 -8.606 1.663 -6.235 1.00 8.71 N ATOM 597 CA PRO A 38 -7.432 2.232 -5.536 1.00 9.08 C ATOM 598 C PRO A 38 -7.743 3.604 -4.984 1.00 9.28 C ATOM 599 O PRO A 38 -6.846 4.165 -4.367 1.00 6.50 O ATOM 600 CB PRO A 38 -6.304 2.278 -6.506 1.00 10.31 C ATOM 601 CG PRO A 38 -6.935 2.160 -7.912 1.00 10.81 C ATOM 602 CD PRO A 38 -8.231 1.298 -7.646 1.00 12.00 C ATOM 0 HA PRO A 38 -7.161 1.609 -4.684 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.745 3.208 -6.408 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.602 1.464 -6.325 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.178 3.137 -8.329 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.262 1.671 -8.617 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -9.027 1.541 -8.350 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.032 0.231 -7.746 1.00 12.00 H new ATOM 610 N ASP A 39 -8.964 4.138 -5.130 1.00 11.20 N ATOM 611 CA ASP A 39 -9.317 5.452 -4.578 1.00 14.96 C ATOM 612 C ASP A 39 -10.151 5.367 -3.268 1.00 13.99 C ATOM 613 O ASP A 39 -10.537 6.254 -2.524 1.00 13.75 O ATOM 614 CB ASP A 39 -10.327 6.230 -5.537 1.00 24.16 C ATOM 615 CG ASP A 39 -9.770 6.729 -6.853 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.968 7.677 -6.882 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.237 6.203 -7.914 1.00 34.22 O ATOM 0 H ASP A 39 -9.726 3.677 -5.628 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.349 5.933 -4.438 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.168 5.570 -5.752 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.724 7.085 -4.990 1.00 24.16 H new ATOM 622 N GLN A 40 -10.341 4.065 -2.849 1.00 11.60 N ATOM 623 CA GLN A 40 -10.906 3.752 -1.533 1.00 10.76 C ATOM 624 C GLN A 40 -9.927 3.016 -0.717 1.00 8.01 C ATOM 625 O GLN A 40 -10.244 2.434 0.296 1.00 8.96 O ATOM 626 CB GLN A 40 -12.113 2.739 -1.758 1.00 11.14 C ATOM 627 CG GLN A 40 -13.306 3.425 -2.360 1.00 14.85 C ATOM 628 CD GLN A 40 -14.516 2.516 -2.539 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.840 1.910 -3.593 1.00 20.52 O ATOM 630 NE2 GLN A 40 -15.071 2.193 -1.369 1.00 18.16 N ATOM 0 H GLN A 40 -10.107 3.247 -3.412 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.200 4.681 -1.045 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.791 1.928 -2.411 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.393 2.289 -0.806 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.587 4.267 -1.727 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.026 3.836 -3.330 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.800 2.691 -0.521 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.766 1.448 -1.323 1.00 18.16 H new ATOM 639 N GLN A 41 -8.670 3.009 -1.151 1.00 6.52 N ATOM 640 CA GLN A 41 -7.534 2.345 -0.517 1.00 3.87 C ATOM 641 C GLN A 41 -6.725 3.447 0.120 1.00 4.79 C ATOM 642 O GLN A 41 -6.297 4.411 -0.526 1.00 6.34 O ATOM 643 CB GLN A 41 -6.649 1.495 -1.480 1.00 4.20 C ATOM 644 CG GLN A 41 -7.202 0.177 -2.022 1.00 3.20 C ATOM 645 CD GLN A 41 -6.120 -0.412 -2.943 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.968 -0.508 -2.502 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.482 -0.862 -4.175 1.00 7.13 N ATOM 0 H GLN A 41 -8.401 3.496 -2.006 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.906 1.614 0.201 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.396 2.122 -2.335 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.717 1.272 -0.961 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.433 -0.510 -1.208 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.129 0.343 -2.571 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.446 -0.759 -4.493 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.790 -1.302 -4.781 1.00 7.13 H new ATOM 656 N ARG A 42 -6.316 3.296 1.404 1.00 5.73 N ATOM 657 CA ARG A 42 -5.234 4.102 2.024 1.00 6.97 C ATOM 658 C ARG A 42 -4.199 3.154 2.661 1.00 7.15 C ATOM 659 O ARG A 42 -4.529 2.035 3.008 1.00 7.33 O ATOM 660 CB ARG A 42 -5.814 5.166 3.041 1.00 13.23 C ATOM 661 CG ARG A 42 -6.812 6.135 2.442 1.00 21.27 C ATOM 662 CD ARG A 42 -7.143 7.305 3.322 1.00 26.14 C ATOM 663 NE ARG A 42 -8.067 8.209 2.517 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.828 9.200 2.992 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.862 9.475 4.308 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.519 9.934 2.099 1.00 36.39 N ATOM 0 H ARG A 42 -6.727 2.612 2.039 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.725 4.685 1.257 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.292 4.637 3.866 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.985 5.734 3.464 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.417 6.507 1.497 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.731 5.596 2.213 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.629 6.974 4.240 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.238 7.838 3.614 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.110 8.041 1.512 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.302 8.924 4.959 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.448 10.234 4.655 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.449 9.724 1.103 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.112 10.700 2.418 1.00 36.39 H new ATOM 680 N LEU A 43 -2.988 3.635 2.821 1.00 4.65 N ATOM 681 CA LEU A 43 -1.833 2.851 3.197 1.00 3.51 C ATOM 682 C LEU A 43 -1.017 3.514 4.372 1.00 5.56 C ATOM 683 O LEU A 43 -0.555 4.659 4.386 1.00 4.19 O ATOM 684 CB LEU A 43 -0.971 2.561 1.969 1.00 3.74 C ATOM 685 CG LEU A 43 -1.427 1.355 1.140 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.473 1.018 0.040 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.576 0.068 2.032 1.00 6.41 C ATOM 0 H LEU A 43 -2.771 4.623 2.688 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.182 1.896 3.590 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.964 3.444 1.329 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.056 2.395 2.293 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.387 1.648 0.715 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.846 0.157 -0.514 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.379 1.870 -0.634 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.503 0.782 0.464 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.901 -0.768 1.413 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.616 -0.171 2.490 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.315 0.250 2.813 1.00 6.41 H new ATOM 699 N ILE A 44 -0.814 2.779 5.471 1.00 4.58 N ATOM 700 CA ILE A 44 -0.224 3.282 6.747 1.00 5.55 C ATOM 701 C ILE A 44 1.071 2.515 6.991 1.00 5.46 C ATOM 702 O ILE A 44 1.050 1.313 7.075 1.00 6.04 O ATOM 703 CB ILE A 44 -1.234 3.243 7.948 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.061 4.550 8.092 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.449 2.949 9.280 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.085 4.816 6.981 1.00 13.90 C ATOM 0 H ILE A 44 -1.057 1.789 5.513 1.00 4.58 H new ATOM 0 HA ILE A 44 0.008 4.343 6.660 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.949 2.446 7.744 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.587 4.522 9.046 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.370 5.392 8.133 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.148 2.921 10.116 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.058 1.987 9.199 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.288 3.734 9.449 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.605 5.753 7.182 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.572 4.884 6.022 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.807 4.000 6.949 1.00 13.90 H new ATOM 718 N PHE A 45 2.244 3.212 7.207 1.00 6.75 N ATOM 719 CA PHE A 45 3.505 2.580 7.466 1.00 4.70 C ATOM 720 C PHE A 45 4.407 3.553 8.267 1.00 6.34 C ATOM 721 O PHE A 45 4.374 4.730 7.975 1.00 5.45 O ATOM 722 CB PHE A 45 4.167 2.169 6.141 1.00 5.51 C ATOM 723 CG PHE A 45 5.526 1.599 6.372 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.721 0.351 6.911 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.683 2.431 6.191 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.968 -0.142 7.253 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.995 1.947 6.377 1.00 6.64 C ATOM 728 CZ PHE A 45 8.131 0.648 6.932 1.00 6.84 C ATOM 0 H PHE A 45 2.294 4.231 7.197 1.00 6.75 H new ATOM 0 HA PHE A 45 3.355 1.677 8.058 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.543 1.434 5.632 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.240 3.035 5.484 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.858 -0.277 7.076 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.544 3.462 5.903 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.068 -1.096 7.749 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.858 2.539 6.109 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.117 0.247 7.116 1.00 6.84 H new ATOM 738 N ALA A 46 5.153 3.068 9.265 1.00 6.53 N ATOM 739 CA ALA A 46 6.017 3.766 10.175 1.00 7.15 C ATOM 740 C ALA A 46 5.300 4.872 11.029 1.00 9.00 C ATOM 741 O ALA A 46 5.817 5.926 11.162 1.00 11.15 O ATOM 742 CB ALA A 46 7.252 4.270 9.487 1.00 8.99 C ATOM 0 H ALA A 46 5.154 2.067 9.461 1.00 6.53 H new ATOM 0 HA ALA A 46 6.332 3.024 10.909 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.882 4.793 10.207 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.803 3.429 9.066 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.969 4.955 8.688 1.00 8.99 H new ATOM 748 N GLY A 47 4.107 4.470 11.486 1.00 9.35 N ATOM 749 CA GLY A 47 3.332 5.310 12.303 1.00 11.68 C ATOM 750 C GLY A 47 2.614 6.432 11.580 1.00 11.14 C ATOM 751 O GLY A 47 2.006 7.304 12.209 1.00 13.93 O ATOM 0 H GLY A 47 3.688 3.562 11.284 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.591 4.702 12.823 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.978 5.746 13.065 1.00 11.68 H new ATOM 755 N LYS A 48 2.601 6.428 10.211 1.00 10.47 N ATOM 756 CA LYS A 48 2.117 7.495 9.314 1.00 8.82 C ATOM 757 C LYS A 48 1.466 7.030 8.002 1.00 7.68 C ATOM 758 O LYS A 48 1.455 5.800 7.749 1.00 6.47 O ATOM 759 CB LYS A 48 3.315 8.394 9.004 1.00 9.74 C ATOM 760 CG LYS A 48 4.506 7.662 8.409 1.00 14.14 C ATOM 761 CD LYS A 48 5.667 8.605 8.129 1.00 16.32 C ATOM 762 CE LYS A 48 6.966 7.886 7.806 1.00 20.04 C ATOM 763 NZ LYS A 48 8.016 8.805 7.462 1.00 23.92 N ATOM 0 H LYS A 48 2.952 5.627 9.686 1.00 10.47 H new ATOM 0 HA LYS A 48 1.312 8.008 9.839 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.000 9.174 8.312 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.630 8.890 9.922 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.831 6.879 9.094 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.205 7.171 7.484 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.404 9.255 7.295 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.822 9.246 8.997 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.273 7.288 8.664 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.803 7.195 6.979 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.885 8.275 7.249 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.734 9.358 6.628 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.190 9.448 8.261 1.00 23.92 H new ATOM 777 N GLN A 49 0.955 7.924 7.196 1.00 8.89 N ATOM 778 CA GLN A 49 0.180 7.535 5.987 1.00 7.18 C ATOM 779 C GLN A 49 0.903 7.990 4.715 1.00 8.23 C ATOM 780 O GLN A 49 1.502 9.070 4.615 1.00 9.70 O ATOM 781 CB GLN A 49 -1.188 8.207 6.179 1.00 11.67 C ATOM 782 CG GLN A 49 -2.175 7.874 5.024 1.00 15.82 C ATOM 783 CD GLN A 49 -3.486 8.528 5.291 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.208 8.303 6.302 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.840 9.396 4.338 1.00 20.67 N ATOM 0 H GLN A 49 1.047 8.931 7.331 1.00 8.89 H new ATOM 0 HA GLN A 49 0.069 6.457 5.871 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.619 7.885 7.127 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.055 9.287 6.240 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.770 8.221 4.073 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.304 6.795 4.941 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.229 9.550 3.536 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.721 9.904 4.413 1.00 20.67 H new ATOM 794 N LEU A 50 0.935 7.103 3.712 1.00 6.51 N ATOM 795 CA LEU A 50 1.867 7.159 2.596 1.00 7.41 C ATOM 796 C LEU A 50 1.198 7.828 1.408 1.00 8.27 C ATOM 797 O LEU A 50 -0.036 7.900 1.302 1.00 8.34 O ATOM 798 CB LEU A 50 2.213 5.767 2.207 1.00 7.13 C ATOM 799 CG LEU A 50 2.888 4.890 3.367 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.561 3.709 2.706 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.822 5.656 4.378 1.00 9.11 C ATOM 0 H LEU A 50 0.295 6.310 3.660 1.00 6.51 H new ATOM 0 HA LEU A 50 2.756 7.719 2.886 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.307 5.263 1.871 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.893 5.801 1.355 1.00 7.13 H new ATOM 0 HG LEU A 50 2.092 4.565 4.037 1.00 7.53 H new ATOM 0 HD11 LEU A 50 4.033 3.087 3.466 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.818 3.122 2.167 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.318 4.066 2.008 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.216 4.954 5.113 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.648 6.114 3.834 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.249 6.431 4.888 1.00 9.11 H new ATOM 813 N GLU A 51 1.992 8.479 0.559 1.00 9.43 N ATOM 814 CA GLU A 51 1.590 9.387 -0.560 1.00 11.90 C ATOM 815 C GLU A 51 1.861 8.762 -1.982 1.00 11.49 C ATOM 816 O GLU A 51 2.891 8.097 -2.227 1.00 9.88 O ATOM 817 CB GLU A 51 2.255 10.725 -0.460 1.00 16.56 C ATOM 818 CG GLU A 51 1.727 11.447 0.830 1.00 26.06 C ATOM 819 CD GLU A 51 2.283 12.851 0.790 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.027 13.602 -0.160 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.100 13.226 1.684 1.00 32.13 O ATOM 0 H GLU A 51 3.006 8.393 0.623 1.00 9.43 H new ATOM 0 HA GLU A 51 0.513 9.521 -0.454 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.338 10.608 -0.412 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.038 11.323 -1.345 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.637 11.461 0.849 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.055 10.925 1.729 1.00 26.06 H new ATOM 828 N ASP A 52 0.902 9.061 -2.933 1.00 12.71 N ATOM 829 CA ASP A 52 0.778 8.377 -4.202 1.00 16.56 C ATOM 830 C ASP A 52 2.083 8.400 -5.084 1.00 15.83 C ATOM 831 O ASP A 52 2.448 7.391 -5.716 1.00 17.21 O ATOM 832 CB ASP A 52 -0.256 8.968 -5.142 1.00 21.05 C ATOM 833 CG ASP A 52 -1.651 8.984 -4.533 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.062 9.879 -3.740 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.390 7.994 -4.777 1.00 28.37 O ATOM 0 H ASP A 52 0.206 9.795 -2.802 1.00 12.71 H new ATOM 0 HA ASP A 52 0.513 7.378 -3.857 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.035 9.985 -5.404 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.273 8.392 -6.067 1.00 21.05 H new ATOM 840 N GLY A 53 2.767 9.611 -5.156 1.00 15.00 N ATOM 841 CA GLY A 53 3.965 9.859 -6.023 1.00 11.77 C ATOM 842 C GLY A 53 5.284 9.466 -5.272 1.00 11.10 C ATOM 843 O GLY A 53 6.388 9.694 -5.778 1.00 11.25 O ATOM 0 H GLY A 53 2.492 10.428 -4.611 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.879 9.282 -6.944 1.00 11.77 H new ATOM 0 HA3 GLY A 53 4.002 10.910 -6.308 1.00 11.77 H new ATOM 847 N ARG A 54 5.180 8.999 -3.993 1.00 8.53 N ATOM 848 CA ARG A 54 6.314 8.552 -3.236 1.00 9.05 C ATOM 849 C ARG A 54 6.495 7.047 -3.441 1.00 8.96 C ATOM 850 O ARG A 54 5.542 6.294 -3.722 1.00 11.60 O ATOM 851 CB ARG A 54 6.213 8.909 -1.709 1.00 7.97 C ATOM 852 CG ARG A 54 6.095 10.452 -1.521 1.00 9.62 C ATOM 853 CD ARG A 54 7.298 11.253 -2.015 1.00 12.20 C ATOM 854 NE ARG A 54 7.025 12.684 -1.561 1.00 18.23 N ATOM 855 CZ ARG A 54 7.842 13.762 -1.688 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.960 13.722 -2.405 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.578 14.851 -1.018 1.00 23.38 N ATOM 0 H ARG A 54 4.296 8.935 -3.489 1.00 8.53 H new ATOM 0 HA ARG A 54 7.191 9.083 -3.606 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.346 8.415 -1.270 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.092 8.538 -1.183 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.205 10.800 -2.045 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.945 10.664 -0.462 1.00 9.62 H new ATOM 0 HD2 ARG A 54 8.227 10.874 -1.590 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.395 11.193 -3.099 1.00 12.20 H new ATOM 0 HE ARG A 54 6.125 12.850 -1.110 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.229 12.862 -2.883 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.549 14.552 -2.478 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.764 14.888 -0.405 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.186 15.665 -1.108 1.00 23.38 H new ATOM 871 N THR A 55 7.701 6.499 -3.255 1.00 9.05 N ATOM 872 CA THR A 55 8.066 5.152 -3.490 1.00 9.03 C ATOM 873 C THR A 55 8.453 4.495 -2.204 1.00 8.15 C ATOM 874 O THR A 55 8.602 5.074 -1.159 1.00 5.91 O ATOM 875 CB THR A 55 9.228 5.169 -4.498 1.00 11.15 C ATOM 876 OG1 THR A 55 10.437 5.744 -3.964 1.00 11.95 O ATOM 877 CG2 THR A 55 8.833 5.898 -5.826 1.00 11.71 C ATOM 0 H THR A 55 8.486 7.052 -2.910 1.00 9.05 H new ATOM 0 HA THR A 55 7.235 4.577 -3.898 1.00 9.03 H new ATOM 0 HB THR A 55 9.435 4.121 -4.716 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.361 6.721 -3.962 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.680 5.889 -6.512 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.988 5.385 -6.286 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.555 6.929 -5.606 1.00 11.71 H new ATOM 885 N LEU A 56 8.605 3.202 -2.216 1.00 6.91 N ATOM 886 CA LEU A 56 9.184 2.378 -1.168 1.00 8.29 C ATOM 887 C LEU A 56 10.509 2.936 -0.724 1.00 8.05 C ATOM 888 O LEU A 56 10.851 3.090 0.434 1.00 10.17 O ATOM 889 CB LEU A 56 9.267 0.911 -1.655 1.00 6.60 C ATOM 890 CG LEU A 56 7.954 0.113 -1.698 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.940 0.374 -2.806 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.357 -1.425 -1.759 1.00 8.64 C ATOM 0 H LEU A 56 8.308 2.644 -3.016 1.00 6.91 H new ATOM 0 HA LEU A 56 8.545 2.390 -0.285 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.696 0.911 -2.657 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.965 0.379 -1.009 1.00 6.60 H new ATOM 0 HG LEU A 56 7.420 0.446 -0.808 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.079 -0.281 -2.673 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.615 1.414 -2.764 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.400 0.176 -3.774 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.455 -2.036 -1.791 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.953 -1.610 -2.653 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.939 -1.684 -0.875 1.00 8.64 H new ATOM 904 N SER A 57 11.318 3.450 -1.654 1.00 8.92 N ATOM 905 CA SER A 57 12.703 4.038 -1.375 1.00 9.00 C ATOM 906 C SER A 57 12.630 5.307 -0.530 1.00 9.44 C ATOM 907 O SER A 57 13.423 5.390 0.384 1.00 10.91 O ATOM 908 CB SER A 57 13.410 4.406 -2.701 1.00 10.32 C ATOM 909 OG SER A 57 14.823 4.541 -2.513 1.00 13.59 O ATOM 0 H SER A 57 11.062 3.487 -2.641 1.00 8.92 H new ATOM 0 HA SER A 57 13.257 3.272 -0.832 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.211 3.637 -3.448 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.001 5.339 -3.088 1.00 10.32 H new ATOM 0 HG SER A 57 15.246 4.772 -3.366 1.00 13.59 H new ATOM 915 N ASP A 58 11.636 6.203 -0.803 1.00 9.11 N ATOM 916 CA ASP A 58 11.476 7.398 -0.029 1.00 7.91 C ATOM 917 C ASP A 58 11.207 7.254 1.447 1.00 9.12 C ATOM 918 O ASP A 58 11.646 7.992 2.322 1.00 8.61 O ATOM 919 CB ASP A 58 10.329 8.231 -0.670 1.00 8.41 C ATOM 920 CG ASP A 58 10.617 8.669 -2.029 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.305 9.660 -2.204 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.051 8.034 -3.016 1.00 11.70 O ATOM 0 H ASP A 58 10.956 6.091 -1.555 1.00 9.11 H new ATOM 0 HA ASP A 58 12.454 7.878 -0.062 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.417 7.634 -0.675 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.135 9.105 -0.049 1.00 8.41 H new ATOM 927 N TYR A 59 10.518 6.159 1.755 1.00 7.97 N ATOM 928 CA TYR A 59 10.220 5.792 3.101 1.00 8.45 C ATOM 929 C TYR A 59 11.209 4.710 3.666 1.00 10.98 C ATOM 930 O TYR A 59 11.234 4.313 4.862 1.00 12.95 O ATOM 931 CB TYR A 59 8.800 5.173 3.178 1.00 7.94 C ATOM 932 CG TYR A 59 7.734 6.083 2.706 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.552 7.259 3.471 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.870 5.733 1.679 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.585 8.175 3.088 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.943 6.656 1.259 1.00 6.52 C ATOM 937 CZ TYR A 59 5.866 7.894 1.942 1.00 6.76 C ATOM 938 OH TYR A 59 4.828 8.646 1.544 1.00 7.63 O ATOM 0 H TYR A 59 10.156 5.508 1.058 1.00 7.97 H new ATOM 0 HA TYR A 59 10.305 6.706 3.689 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.777 4.260 2.583 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.592 4.887 4.209 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.160 7.441 4.345 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.925 4.757 1.220 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.401 9.071 3.662 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.288 6.442 0.427 1.00 6.52 H new ATOM 0 HH TYR A 59 5.154 9.518 1.238 1.00 7.63 H new ATOM 948 N ASN A 60 12.125 4.225 2.839 1.00 12.38 N ATOM 949 CA ASN A 60 12.984 3.042 3.086 1.00 13.94 C ATOM 950 C ASN A 60 12.203 1.856 3.441 1.00 14.16 C ATOM 951 O ASN A 60 12.606 1.161 4.339 1.00 14.26 O ATOM 952 CB ASN A 60 14.145 3.358 4.097 1.00 19.23 C ATOM 953 CG ASN A 60 14.796 4.691 3.771 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.636 5.647 4.527 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.550 4.693 2.643 1.00 24.09 N ATOM 0 H ASN A 60 12.309 4.655 1.932 1.00 12.38 H new ATOM 0 HA ASN A 60 13.474 2.795 2.144 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.752 3.379 5.114 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.892 2.565 4.060 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.044 5.540 2.361 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.623 3.848 2.077 1.00 24.09 H new ATOM 962 N ILE A 61 11.091 1.493 2.693 1.00 11.08 N ATOM 963 CA ILE A 61 10.387 0.282 2.887 1.00 11.78 C ATOM 964 C ILE A 61 11.343 -0.909 2.528 1.00 13.74 C ATOM 965 O ILE A 61 11.818 -0.951 1.396 1.00 14.60 O ATOM 966 CB ILE A 61 9.056 0.108 2.166 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.082 1.143 2.762 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.484 -1.365 2.262 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.785 1.400 1.992 1.00 11.42 C ATOM 0 H ILE A 61 10.705 2.076 1.951 1.00 11.08 H new ATOM 0 HA ILE A 61 10.095 0.303 3.937 1.00 11.78 H new ATOM 0 HB ILE A 61 9.195 0.276 1.098 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.820 0.820 3.770 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.612 2.091 2.859 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.535 -1.422 1.729 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.194 -2.061 1.815 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.328 -1.627 3.308 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.191 2.148 2.518 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.021 1.763 0.992 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.217 0.473 1.917 1.00 11.42 H new ATOM 981 N GLN A 62 11.580 -1.859 3.482 1.00 13.97 N ATOM 982 CA GLN A 62 12.414 -3.063 3.233 1.00 15.52 C ATOM 983 C GLN A 62 11.665 -4.272 2.654 1.00 13.94 C ATOM 984 O GLN A 62 10.501 -4.298 2.443 1.00 12.15 O ATOM 985 CB GLN A 62 12.971 -3.463 4.633 1.00 19.53 C ATOM 986 CG GLN A 62 13.861 -2.348 5.305 1.00 26.38 C ATOM 987 CD GLN A 62 15.003 -1.985 4.379 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.800 -2.864 3.938 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.136 -0.688 4.039 1.00 32.71 N ATOM 0 H GLN A 62 11.202 -1.808 4.428 1.00 13.97 H new ATOM 0 HA GLN A 62 13.165 -2.809 2.485 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.136 -3.695 5.293 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.561 -4.374 4.533 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.257 -1.466 5.518 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.251 -2.705 6.258 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.483 0.005 4.405 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.890 -0.399 3.415 1.00 32.71 H new ATOM 998 N LYS A 63 12.395 -5.439 2.406 1.00 11.73 N ATOM 999 CA LYS A 63 11.794 -6.714 2.192 1.00 11.97 C ATOM 1000 C LYS A 63 11.072 -7.181 3.445 1.00 10.41 C ATOM 1001 O LYS A 63 11.480 -7.017 4.634 1.00 9.59 O ATOM 1002 CB LYS A 63 12.842 -7.733 1.688 1.00 13.73 C ATOM 1003 CG LYS A 63 13.685 -8.560 2.712 1.00 16.98 C ATOM 1004 CD LYS A 63 14.657 -9.434 1.910 1.00 20.19 C ATOM 1005 CE LYS A 63 15.404 -10.544 2.737 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.555 -11.556 3.291 1.00 25.97 N ATOM 0 H LYS A 63 13.414 -5.457 2.361 1.00 11.73 H new ATOM 0 HA LYS A 63 11.041 -6.627 1.409 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.320 -8.445 1.048 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.543 -7.190 1.055 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.230 -7.897 3.384 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.036 -9.178 3.332 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.105 -9.916 1.103 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.402 -8.788 1.445 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.142 -11.022 2.093 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.952 -10.065 3.549 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 15.124 -12.393 3.531 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 14.095 -11.192 4.150 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 13.829 -11.819 2.595 1.00 25.97 H new ATOM 1020 N GLU A 64 9.874 -7.882 3.204 1.00 10.04 N ATOM 1021 CA GLU A 64 9.064 -8.553 4.242 1.00 10.94 C ATOM 1022 C GLU A 64 8.458 -7.617 5.195 1.00 9.74 C ATOM 1023 O GLU A 64 7.876 -7.886 6.270 1.00 9.42 O ATOM 1024 CB GLU A 64 9.791 -9.683 4.999 1.00 18.31 C ATOM 1025 CG GLU A 64 10.522 -10.642 3.979 1.00 24.16 C ATOM 1026 CD GLU A 64 11.523 -11.529 4.686 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.591 -10.994 4.988 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.313 -12.717 4.841 1.00 31.72 O ATOM 0 H GLU A 64 9.476 -7.975 2.269 1.00 10.04 H new ATOM 0 HA GLU A 64 8.268 -9.025 3.667 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.516 -9.258 5.693 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.076 -10.251 5.594 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.786 -11.259 3.463 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.030 -10.049 3.218 1.00 24.16 H new ATOM 1035 N SER A 65 8.517 -6.337 4.825 1.00 6.85 N ATOM 1036 CA SER A 65 7.806 -5.291 5.503 1.00 6.90 C ATOM 1037 C SER A 65 6.293 -5.299 5.265 1.00 4.72 C ATOM 1038 O SER A 65 5.843 -5.750 4.177 1.00 3.91 O ATOM 1039 CB SER A 65 8.339 -3.818 5.112 1.00 7.28 C ATOM 1040 OG SER A 65 8.068 -2.906 6.204 1.00 10.56 O ATOM 0 H SER A 65 9.071 -6.010 4.034 1.00 6.85 H new ATOM 0 HA SER A 65 8.002 -5.506 6.553 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.409 -3.849 4.905 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.849 -3.471 4.203 1.00 7.28 H new ATOM 0 HG SER A 65 7.691 -2.074 5.849 1.00 10.56 H new ATOM 1046 N THR A 66 5.546 -4.835 6.216 1.00 4.48 N ATOM 1047 CA THR A 66 4.088 -4.877 6.221 1.00 3.80 C ATOM 1048 C THR A 66 3.628 -3.467 6.141 1.00 4.60 C ATOM 1049 O THR A 66 3.978 -2.629 6.966 1.00 5.33 O ATOM 1050 CB THR A 66 3.541 -5.413 7.509 1.00 2.85 C ATOM 1051 OG1 THR A 66 3.813 -6.821 7.547 1.00 2.15 O ATOM 1052 CG2 THR A 66 1.995 -5.309 7.595 1.00 3.40 C ATOM 0 H THR A 66 5.934 -4.396 7.051 1.00 4.48 H new ATOM 0 HA THR A 66 3.756 -5.512 5.400 1.00 3.80 H new ATOM 0 HB THR A 66 3.998 -4.837 8.314 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.466 -7.199 8.382 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.656 -5.712 8.549 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.696 -4.264 7.516 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.546 -5.878 6.781 1.00 3.40 H new ATOM 1060 N LEU A 67 2.731 -3.146 5.158 1.00 4.17 N ATOM 1061 CA LEU A 67 2.139 -1.866 5.014 1.00 3.85 C ATOM 1062 C LEU A 67 0.674 -2.088 5.531 1.00 3.80 C ATOM 1063 O LEU A 67 0.034 -3.158 5.297 1.00 5.54 O ATOM 1064 CB LEU A 67 1.894 -1.403 3.549 1.00 7.18 C ATOM 1065 CG LEU A 67 3.269 -1.559 2.768 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.098 -1.075 1.290 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.391 -0.700 3.406 1.00 11.66 C ATOM 0 H LEU A 67 2.423 -3.815 4.452 1.00 4.17 H new ATOM 0 HA LEU A 67 2.790 -1.144 5.507 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.116 -2.005 3.081 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.554 -0.368 3.525 1.00 7.18 H new ATOM 0 HG LEU A 67 3.544 -2.613 2.814 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.044 -1.184 0.760 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.334 -1.676 0.797 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.797 -0.027 1.283 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.315 -0.833 2.844 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.102 0.351 3.384 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.546 -1.013 4.439 1.00 11.66 H new ATOM 1079 N HIS A 68 0.011 -1.130 6.218 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.333 -1.315 6.722 1.00 4.17 C ATOM 1081 C HIS A 68 -2.366 -0.700 5.854 1.00 5.32 C ATOM 1082 O HIS A 68 -2.237 0.449 5.449 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.470 -0.642 8.138 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.465 -1.171 9.102 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.895 -0.972 9.000 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.680 -2.011 10.150 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.469 -1.679 9.985 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.564 -2.315 10.733 1.00 16.30 N ATOM 0 H HIS A 68 0.408 -0.214 6.429 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.494 -2.392 6.760 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.348 0.437 8.041 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.473 -0.815 8.527 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.374 -0.397 8.307 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.640 -2.381 10.478 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.535 -1.728 10.153 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.404 -1.419 5.462 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.348 -0.997 4.486 1.00 3.97 C ATOM 1098 C LEU A 69 -5.571 -0.656 5.195 1.00 5.07 C ATOM 1099 O LEU A 69 -6.124 -1.468 5.959 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.565 -2.203 3.494 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.552 -1.953 2.344 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.998 -0.905 1.342 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.729 -3.318 1.635 1.00 9.96 C ATOM 0 H LEU A 69 -3.605 -2.345 5.840 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.018 -0.129 3.915 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.600 -2.476 3.067 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.914 -3.062 4.067 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.496 -1.559 2.722 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.720 -0.751 0.540 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.825 0.038 1.861 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.060 -1.265 0.921 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.424 -3.208 0.802 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.765 -3.661 1.260 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.124 -4.047 2.343 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.110 0.558 4.922 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.228 1.098 5.613 1.00 6.26 C ATOM 1117 C VAL A 70 -8.213 1.660 4.604 1.00 9.22 C ATOM 1118 O VAL A 70 -7.846 2.527 3.766 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.915 2.115 6.731 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.035 1.448 7.684 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.266 3.357 6.218 1.00 8.54 C ATOM 0 H VAL A 70 -5.747 1.174 4.195 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.666 0.264 6.161 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.849 2.432 7.195 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.788 2.135 8.494 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.538 0.572 8.092 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.120 1.139 7.179 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.070 4.035 7.049 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.326 3.101 5.729 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.927 3.844 5.501 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.367 1.081 4.565 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.331 1.180 3.431 1.00 16.06 C ATOM 1133 C LEU A 71 -11.464 2.113 3.678 1.00 18.09 C ATOM 1134 O LEU A 71 -11.844 2.368 4.781 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.860 -0.123 2.954 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.816 -1.205 2.494 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.501 -2.557 2.233 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.000 -0.781 1.292 1.00 19.57 C ATOM 0 H LEU A 71 -9.711 0.498 5.328 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.712 1.596 2.636 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.462 -0.555 3.754 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.532 0.072 2.119 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.114 -1.315 3.321 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.756 -3.287 1.916 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -10.983 -2.903 3.147 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.250 -2.440 1.450 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.300 -1.574 1.029 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.665 -0.590 0.450 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.446 0.127 1.530 1.00 19.57 H new