USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 122:sc= 1.31 USER MOD Set 1.2: A 57 SER OG : rot -87:sc= 1.13 USER MOD Set 2.1: A 7 THR OG1 : rot -70:sc= 0.216 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0531 USER MOD Single : A 1 MET CE :methyl -137:sc= -0.0122 (180deg=-2.54) USER MOD Single : A 1 MET N :NH3+ 173:sc= 0.546 (180deg=0.521) 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+ 166:sc= 1.27 (180deg=1.11) 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 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 1.41 (180deg=1.33) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -1.55 X(o=-1.6,f=-1.7) USER MOD Single : A 33 LYS NZ :NH3+ -158:sc= -0.0139 (180deg=-0.519) USER MOD Single : A 40 GLN : amide:sc=-0.00146 K(o=-0.0015,f=-2.7!) USER MOD Single : A 41 GLN : amide:sc= -0.575 K(o=-0.57,f=-4.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.317 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -169:sc= 0.00154 USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.216 USER MOD Single : A 68 HIS : no HE2:sc= 0.376 K(o=0.38,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.099 1.961 -6.211 1.00 9.67 N ATOM 2 CA MET A 1 -12.244 2.893 -5.070 1.00 10.38 C ATOM 3 C MET A 1 -11.065 3.793 -4.928 1.00 9.62 C ATOM 4 O MET A 1 -10.014 3.644 -5.549 1.00 9.62 O ATOM 5 CB MET A 1 -12.514 2.094 -3.784 1.00 13.77 C ATOM 6 CG MET A 1 -11.373 1.377 -3.059 1.00 16.29 C ATOM 7 SD MET A 1 -11.893 0.336 -1.662 1.00 17.17 S ATOM 8 CE MET A 1 -10.136 0.102 -1.267 1.00 16.11 C ATOM 0 H1 MET A 1 -12.882 1.277 -6.202 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.118 2.497 -7.102 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.195 1.453 -6.132 1.00 9.67 H new ATOM 0 HA MET A 1 -13.097 3.544 -5.262 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.968 2.780 -3.069 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.265 1.341 -4.025 1.00 13.77 H new ATOM 0 HG2 MET A 1 -10.838 0.756 -3.778 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.667 2.123 -2.695 1.00 16.29 H new ATOM 0 HE1 MET A 1 -9.955 -0.944 -1.019 1.00 16.11 H new ATOM 0 HE2 MET A 1 -9.529 0.381 -2.129 1.00 16.11 H new ATOM 0 HE3 MET A 1 -9.868 0.729 -0.416 1.00 16.11 H new ATOM 20 N GLN A 2 -11.223 4.921 -4.213 1.00 9.27 N ATOM 21 CA GLN A 2 -10.141 5.825 -3.973 1.00 9.07 C ATOM 22 C GLN A 2 -9.541 5.581 -2.631 1.00 8.72 C ATOM 23 O GLN A 2 -10.276 5.515 -1.646 1.00 8.22 O ATOM 24 CB GLN A 2 -10.438 7.320 -4.175 1.00 14.46 C ATOM 25 CG GLN A 2 -11.599 7.790 -3.296 1.00 17.01 C ATOM 26 CD GLN A 2 -11.941 9.246 -3.581 1.00 20.10 C ATOM 27 OE1 GLN A 2 -12.403 9.641 -4.650 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.596 10.118 -2.596 1.00 19.49 N ATOM 0 H GLN A 2 -12.109 5.209 -3.797 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.424 5.594 -4.761 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -9.547 7.903 -3.943 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.676 7.505 -5.222 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -12.473 7.165 -3.477 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.335 7.673 -2.245 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.214 9.769 -1.717 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.719 11.121 -2.737 1.00 19.49 H new ATOM 37 N ILE A 3 -8.205 5.459 -2.541 1.00 5.87 N ATOM 38 CA ILE A 3 -7.478 5.338 -1.315 1.00 5.07 C ATOM 39 C ILE A 3 -6.352 6.313 -1.265 1.00 4.01 C ATOM 40 O ILE A 3 -5.924 6.861 -2.280 1.00 4.61 O ATOM 41 CB ILE A 3 -7.120 3.968 -0.821 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.198 3.305 -1.858 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.380 3.184 -0.416 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.297 2.262 -1.196 1.00 10.83 C ATOM 0 H ILE A 3 -7.602 5.444 -3.364 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.219 5.604 -0.562 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.547 4.002 0.105 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.798 2.832 -2.635 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.586 4.064 -2.345 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -8.094 2.194 -0.061 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.901 3.718 0.379 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -9.039 3.084 -1.278 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.654 1.806 -1.949 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.681 2.743 -0.436 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.913 1.492 -0.731 1.00 10.83 H new ATOM 56 N PHE A 4 -5.876 6.648 -0.053 1.00 4.55 N ATOM 57 CA PHE A 4 -4.838 7.623 0.077 1.00 4.68 C ATOM 58 C PHE A 4 -3.629 6.883 0.538 1.00 5.30 C ATOM 59 O PHE A 4 -3.679 5.946 1.333 1.00 5.58 O ATOM 60 CB PHE A 4 -5.285 8.829 0.920 1.00 4.83 C ATOM 61 CG PHE A 4 -6.469 9.491 0.304 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.516 9.842 -1.025 1.00 8.34 C ATOM 63 CD2 PHE A 4 -7.455 9.966 1.137 1.00 6.69 C ATOM 64 CE1 PHE A 4 -7.657 10.437 -1.510 1.00 10.61 C ATOM 65 CE2 PHE A 4 -8.553 10.667 0.697 1.00 9.10 C ATOM 66 CZ PHE A 4 -8.651 10.863 -0.661 1.00 8.90 C ATOM 0 H PHE A 4 -6.204 6.250 0.827 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.585 8.108 -0.866 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.530 8.502 1.931 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.466 9.543 1.005 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.674 9.654 -1.675 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -7.362 9.778 2.196 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -7.774 10.572 -2.575 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -9.299 11.044 1.381 1.00 9.10 H new ATOM 0 HZ PHE A 4 -9.521 11.358 -1.066 1.00 8.90 H new ATOM 76 N VAL A 5 -2.470 7.334 0.025 1.00 4.44 N ATOM 77 CA VAL A 5 -1.194 6.932 0.530 1.00 3.87 C ATOM 78 C VAL A 5 -0.493 8.148 1.030 1.00 4.93 C ATOM 79 O VAL A 5 -0.348 9.101 0.266 1.00 6.84 O ATOM 80 CB VAL A 5 -0.349 6.132 -0.416 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.162 6.229 -0.144 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.794 4.660 -0.410 1.00 9.13 C ATOM 0 H VAL A 5 -2.418 7.990 -0.755 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.371 6.226 1.342 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.506 6.570 -1.402 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.702 5.623 -0.871 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.481 7.268 -0.229 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.375 5.866 0.861 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.173 4.089 -1.101 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.688 4.252 0.595 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.837 4.594 -0.720 1.00 9.13 H new ATOM 92 N LYS A 6 -0.013 8.110 2.286 1.00 6.04 N ATOM 93 CA LYS A 6 0.843 9.152 2.763 1.00 6.12 C ATOM 94 C LYS A 6 2.273 8.751 2.880 1.00 6.57 C ATOM 95 O LYS A 6 2.650 7.747 3.482 1.00 5.76 O ATOM 96 CB LYS A 6 0.217 9.710 4.052 1.00 7.45 C ATOM 97 CG LYS A 6 0.655 11.090 4.547 1.00 11.12 C ATOM 98 CD LYS A 6 -0.272 11.672 5.616 1.00 14.54 C ATOM 99 CE LYS A 6 -0.118 13.129 6.056 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.013 13.587 7.142 1.00 20.55 N ATOM 0 H LYS A 6 -0.213 7.372 2.961 1.00 6.04 H new ATOM 0 HA LYS A 6 0.901 9.953 2.027 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.863 9.738 3.909 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.414 8.995 4.851 1.00 7.45 H new ATOM 0 HG2 LYS A 6 1.665 11.020 4.951 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.697 11.775 3.700 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.295 11.548 5.260 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.168 11.052 6.507 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.913 13.282 6.376 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.281 13.767 5.187 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.818 14.586 7.354 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.004 13.483 6.842 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.847 13.014 7.994 1.00 20.55 H new ATOM 114 N THR A 7 3.168 9.573 2.301 1.00 7.41 N ATOM 115 CA THR A 7 4.582 9.361 2.313 1.00 7.48 C ATOM 116 C THR A 7 5.286 9.812 3.547 1.00 8.75 C ATOM 117 O THR A 7 4.677 10.349 4.471 1.00 8.58 O ATOM 118 CB THR A 7 5.223 9.917 1.076 1.00 9.61 C ATOM 119 OG1 THR A 7 5.186 11.336 1.109 1.00 11.78 O ATOM 120 CG2 THR A 7 4.378 9.551 -0.156 1.00 9.17 C ATOM 0 H THR A 7 2.894 10.420 1.804 1.00 7.41 H new ATOM 0 HA THR A 7 4.700 8.277 2.320 1.00 7.48 H new ATOM 0 HB THR A 7 6.238 9.522 1.029 1.00 9.61 H new ATOM 0 HG1 THR A 7 4.262 11.642 0.997 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.847 9.957 -1.052 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.310 8.466 -0.241 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.378 9.970 -0.049 1.00 9.17 H new ATOM 128 N LEU A 8 6.628 9.739 3.598 1.00 9.84 N ATOM 129 CA LEU A 8 7.341 10.209 4.745 1.00 14.15 C ATOM 130 C LEU A 8 7.308 11.676 5.004 1.00 17.37 C ATOM 131 O LEU A 8 7.156 12.122 6.140 1.00 17.01 O ATOM 132 CB LEU A 8 8.807 9.964 4.350 1.00 16.63 C ATOM 133 CG LEU A 8 9.829 10.085 5.493 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.933 8.688 6.127 1.00 18.59 C ATOM 135 CD2 LEU A 8 11.188 10.702 5.120 1.00 19.31 C ATOM 0 H LEU A 8 7.214 9.359 2.854 1.00 9.84 H new ATOM 0 HA LEU A 8 6.914 9.718 5.620 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.887 8.966 3.918 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.078 10.673 3.567 1.00 16.63 H new ATOM 0 HG LEU A 8 9.469 10.821 6.212 1.00 18.88 H new ATOM 0 HD11 LEU A 8 10.649 8.714 6.949 1.00 18.59 H new ATOM 0 HD12 LEU A 8 8.956 8.387 6.506 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.268 7.972 5.377 1.00 18.59 H new ATOM 0 HD21 LEU A 8 11.826 10.737 6.003 1.00 19.31 H new ATOM 0 HD22 LEU A 8 11.665 10.094 4.351 1.00 19.31 H new ATOM 0 HD23 LEU A 8 11.037 11.713 4.741 1.00 19.31 H new ATOM 147 N THR A 9 7.402 12.515 3.957 1.00 18.33 N ATOM 148 CA THR A 9 7.564 13.936 3.977 1.00 19.24 C ATOM 149 C THR A 9 6.317 14.640 4.389 1.00 19.48 C ATOM 150 O THR A 9 6.361 15.833 4.688 1.00 23.14 O ATOM 151 CB THR A 9 8.008 14.441 2.636 1.00 18.97 C ATOM 152 OG1 THR A 9 7.324 13.831 1.551 1.00 20.24 O ATOM 153 CG2 THR A 9 9.519 14.254 2.419 1.00 19.70 C ATOM 0 H THR A 9 7.360 12.160 3.002 1.00 18.33 H new ATOM 0 HA THR A 9 8.333 14.153 4.719 1.00 19.24 H new ATOM 0 HB THR A 9 7.763 15.503 2.649 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.655 14.201 0.706 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.795 14.634 1.435 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.067 14.801 3.186 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.767 13.194 2.482 1.00 19.70 H new ATOM 161 N GLY A 10 5.186 13.934 4.217 1.00 19.43 N ATOM 162 CA GLY A 10 3.841 14.374 4.424 1.00 18.74 C ATOM 163 C GLY A 10 3.248 14.808 3.128 1.00 17.62 C ATOM 164 O GLY A 10 2.634 15.870 3.037 1.00 19.74 O ATOM 0 H GLY A 10 5.218 12.964 3.903 1.00 19.43 H new ATOM 0 HA2 GLY A 10 3.247 13.568 4.855 1.00 18.74 H new ATOM 0 HA3 GLY A 10 3.824 15.198 5.137 1.00 18.74 H new ATOM 168 N LYS A 11 3.533 14.052 2.052 1.00 13.56 N ATOM 169 CA LYS A 11 2.711 14.248 0.898 1.00 11.91 C ATOM 170 C LYS A 11 1.766 13.102 0.789 1.00 10.18 C ATOM 171 O LYS A 11 2.139 11.941 0.948 1.00 9.10 O ATOM 172 CB LYS A 11 3.558 14.404 -0.376 1.00 13.43 C ATOM 173 CG LYS A 11 2.780 14.778 -1.639 1.00 16.69 C ATOM 174 CD LYS A 11 3.595 14.949 -2.923 1.00 17.92 C ATOM 175 CE LYS A 11 4.121 13.650 -3.536 1.00 20.81 C ATOM 176 NZ LYS A 11 4.739 13.977 -4.840 1.00 21.93 N ATOM 0 H LYS A 11 4.274 13.355 1.977 1.00 13.56 H new ATOM 0 HA LYS A 11 2.146 15.174 1.007 1.00 11.91 H new ATOM 0 HB2 LYS A 11 4.316 15.167 -0.197 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.085 13.468 -0.558 1.00 13.43 H new ATOM 0 HG2 LYS A 11 2.026 14.010 -1.814 1.00 16.69 H new ATOM 0 HG3 LYS A 11 2.248 15.710 -1.447 1.00 16.69 H new ATOM 0 HD2 LYS A 11 2.976 15.457 -3.663 1.00 17.92 H new ATOM 0 HD3 LYS A 11 4.442 15.602 -2.713 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.851 13.185 -2.874 1.00 20.81 H new ATOM 0 HE3 LYS A 11 3.309 12.935 -3.668 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.308 13.170 -5.167 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 3.994 14.180 -5.536 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 5.351 14.811 -4.735 1.00 21.93 H new ATOM 190 N THR A 12 0.470 13.447 0.685 1.00 9.63 N ATOM 191 CA THR A 12 -0.632 12.568 0.445 1.00 9.85 C ATOM 192 C THR A 12 -0.994 12.452 -0.996 1.00 11.66 C ATOM 193 O THR A 12 -1.537 13.366 -1.614 1.00 12.33 O ATOM 194 CB THR A 12 -1.828 12.901 1.286 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.499 13.258 2.620 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.812 11.727 1.426 1.00 9.63 C ATOM 0 H THR A 12 0.171 14.418 0.776 1.00 9.63 H new ATOM 0 HA THR A 12 -0.282 11.583 0.754 1.00 9.85 H new ATOM 0 HB THR A 12 -2.273 13.739 0.749 1.00 10.85 H new ATOM 0 HG1 THR A 12 -2.319 13.465 3.115 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.656 12.031 2.046 1.00 9.63 H new ATOM 0 HG22 THR A 12 -3.173 11.435 0.440 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.306 10.882 1.892 1.00 9.63 H new ATOM 204 N ILE A 13 -0.867 11.258 -1.602 1.00 10.42 N ATOM 205 CA ILE A 13 -1.145 10.941 -2.969 1.00 11.84 C ATOM 206 C ILE A 13 -2.316 10.019 -2.970 1.00 10.55 C ATOM 207 O ILE A 13 -2.568 9.195 -2.093 1.00 11.92 O ATOM 208 CB ILE A 13 0.036 10.369 -3.695 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.446 8.974 -3.194 1.00 14.87 C ATOM 210 CG2 ILE A 13 1.215 11.353 -3.770 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.632 8.295 -3.879 1.00 16.46 C ATOM 0 H ILE A 13 -0.540 10.441 -1.086 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.375 11.853 -3.520 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.296 10.215 -4.722 1.00 14.86 H new ATOM 0 HG12 ILE A 13 0.672 9.052 -2.131 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.418 8.316 -3.288 1.00 14.87 H new ATOM 0 HG21 ILE A 13 2.043 10.889 -4.305 1.00 17.08 H new ATOM 0 HG22 ILE A 13 0.903 12.255 -4.296 1.00 17.08 H new ATOM 0 HG23 ILE A 13 1.536 11.614 -2.762 1.00 17.08 H new ATOM 0 HD11 ILE A 13 1.806 7.320 -3.423 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.415 8.166 -4.939 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.522 8.914 -3.764 1.00 16.46 H new ATOM 223 N THR A 14 -3.122 10.123 -4.042 1.00 9.39 N ATOM 224 CA THR A 14 -4.338 9.483 -4.436 1.00 9.63 C ATOM 225 C THR A 14 -4.139 8.367 -5.403 1.00 11.20 C ATOM 226 O THR A 14 -3.568 8.415 -6.492 1.00 11.63 O ATOM 227 CB THR A 14 -5.293 10.429 -5.103 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.505 11.658 -4.425 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.674 9.759 -5.204 1.00 11.66 C ATOM 0 H THR A 14 -2.858 10.790 -4.767 1.00 9.39 H new ATOM 0 HA THR A 14 -4.738 9.104 -3.495 1.00 9.63 H new ATOM 0 HB THR A 14 -4.832 10.654 -6.065 1.00 10.38 H new ATOM 0 HG1 THR A 14 -6.138 12.207 -4.933 1.00 16.30 H new ATOM 0 HG21 THR A 14 -7.374 10.440 -5.688 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.593 8.845 -5.792 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.035 9.517 -4.204 1.00 11.66 H new ATOM 237 N LEU A 15 -4.742 7.215 -5.062 1.00 8.29 N ATOM 238 CA LEU A 15 -4.606 6.033 -5.855 1.00 9.03 C ATOM 239 C LEU A 15 -6.012 5.562 -5.998 1.00 8.59 C ATOM 240 O LEU A 15 -6.745 5.540 -5.009 1.00 7.79 O ATOM 241 CB LEU A 15 -3.781 4.975 -5.103 1.00 11.08 C ATOM 242 CG LEU A 15 -2.292 5.184 -4.783 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.870 3.985 -3.917 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.328 5.317 -5.975 1.00 15.88 C ATOM 0 H LEU A 15 -5.326 7.102 -4.234 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.102 6.211 -6.805 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.286 4.799 -4.153 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.853 4.052 -5.678 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.213 6.154 -4.292 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.816 4.078 -3.656 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.469 3.965 -3.006 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.026 3.061 -4.474 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.312 5.460 -5.607 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.371 4.412 -6.580 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.617 6.174 -6.583 1.00 15.88 H new ATOM 256 N GLU A 16 -6.501 5.277 -7.218 1.00 11.04 N ATOM 257 CA GLU A 16 -7.682 4.548 -7.560 1.00 11.50 C ATOM 258 C GLU A 16 -7.374 3.092 -7.632 1.00 10.13 C ATOM 259 O GLU A 16 -6.875 2.679 -8.678 1.00 9.83 O ATOM 260 CB GLU A 16 -8.374 5.094 -8.820 1.00 17.22 C ATOM 261 CG GLU A 16 -9.167 6.368 -8.521 1.00 23.33 C ATOM 262 CD GLU A 16 -10.076 6.642 -9.711 1.00 26.99 C ATOM 263 OE1 GLU A 16 -11.112 5.936 -9.841 1.00 28.90 O ATOM 264 OE2 GLU A 16 -9.901 7.643 -10.456 1.00 28.86 O ATOM 0 H GLU A 16 -6.012 5.594 -8.055 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.417 4.689 -6.768 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.626 5.302 -9.585 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.043 4.335 -9.226 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.755 6.247 -7.611 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.492 7.208 -8.355 1.00 23.33 H new ATOM 271 N VAL A 17 -7.543 2.245 -6.601 1.00 8.99 N ATOM 272 CA VAL A 17 -7.303 0.847 -6.786 1.00 8.85 C ATOM 273 C VAL A 17 -8.543 0.084 -6.472 1.00 8.04 C ATOM 274 O VAL A 17 -9.435 0.579 -5.786 1.00 8.99 O ATOM 275 CB VAL A 17 -6.218 0.254 -5.936 1.00 9.78 C ATOM 276 CG1 VAL A 17 -4.947 1.115 -6.026 1.00 12.05 C ATOM 277 CG2 VAL A 17 -6.614 -0.026 -4.477 1.00 10.54 C ATOM 0 H VAL A 17 -7.838 2.517 -5.663 1.00 8.99 H new ATOM 0 HA VAL A 17 -6.985 0.767 -7.826 1.00 8.85 H new ATOM 0 HB VAL A 17 -6.021 -0.735 -6.350 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -4.166 0.676 -5.406 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -4.608 1.156 -7.061 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.165 2.124 -5.675 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -5.764 -0.453 -3.945 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -6.913 0.905 -3.996 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -7.447 -0.729 -4.455 1.00 10.54 H new ATOM 287 N GLU A 18 -8.748 -1.122 -7.031 1.00 7.29 N ATOM 288 CA GLU A 18 -9.862 -2.009 -6.895 1.00 7.08 C ATOM 289 C GLU A 18 -9.714 -2.864 -5.684 1.00 6.45 C ATOM 290 O GLU A 18 -8.570 -3.183 -5.364 1.00 5.28 O ATOM 291 CB GLU A 18 -10.147 -2.737 -8.219 1.00 10.28 C ATOM 292 CG GLU A 18 -10.658 -1.828 -9.338 1.00 12.65 C ATOM 293 CD GLU A 18 -11.022 -2.600 -10.598 1.00 14.15 C ATOM 294 OE1 GLU A 18 -10.102 -2.966 -11.378 1.00 18.17 O ATOM 295 OE2 GLU A 18 -12.257 -2.777 -10.777 1.00 14.33 O ATOM 0 H GLU A 18 -8.045 -1.520 -7.653 1.00 7.29 H new ATOM 0 HA GLU A 18 -10.776 -1.445 -6.706 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -9.234 -3.228 -8.554 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -10.883 -3.521 -8.038 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.533 -1.281 -8.986 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -9.894 -1.088 -9.577 1.00 12.65 H new ATOM 302 N PRO A 19 -10.687 -3.180 -4.882 1.00 7.24 N ATOM 303 CA PRO A 19 -10.364 -3.781 -3.620 1.00 7.07 C ATOM 304 C PRO A 19 -10.082 -5.231 -3.819 1.00 6.65 C ATOM 305 O PRO A 19 -9.681 -5.839 -2.827 1.00 6.37 O ATOM 306 CB PRO A 19 -11.623 -3.638 -2.768 1.00 7.61 C ATOM 307 CG PRO A 19 -12.775 -3.356 -3.745 1.00 8.16 C ATOM 308 CD PRO A 19 -12.076 -2.758 -4.976 1.00 7.49 C ATOM 0 HA PRO A 19 -9.493 -3.315 -3.159 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -11.811 -4.547 -2.197 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -11.516 -2.826 -2.049 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -13.318 -4.267 -3.997 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.499 -2.661 -3.319 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -12.533 -3.116 -5.899 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.156 -1.671 -4.982 1.00 7.49 H new ATOM 316 N SER A 20 -10.228 -5.772 -5.041 1.00 6.80 N ATOM 317 CA SER A 20 -10.063 -7.163 -5.328 1.00 6.28 C ATOM 318 C SER A 20 -8.643 -7.555 -5.558 1.00 8.45 C ATOM 319 O SER A 20 -8.395 -8.744 -5.362 1.00 7.26 O ATOM 320 CB SER A 20 -10.900 -7.767 -6.468 1.00 8.57 C ATOM 321 OG SER A 20 -12.280 -7.700 -6.143 1.00 11.13 O ATOM 0 H SER A 20 -10.471 -5.218 -5.862 1.00 6.80 H new ATOM 0 HA SER A 20 -10.453 -7.586 -4.402 1.00 6.28 H new ATOM 0 HB2 SER A 20 -10.710 -7.227 -7.396 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.607 -8.803 -6.636 1.00 8.57 H new ATOM 0 HG SER A 20 -12.807 -8.085 -6.874 1.00 11.13 H new ATOM 327 N ASP A 21 -7.744 -6.659 -6.001 1.00 7.50 N ATOM 328 CA ASP A 21 -6.386 -6.918 -6.369 1.00 7.70 C ATOM 329 C ASP A 21 -5.432 -6.924 -5.224 1.00 7.08 C ATOM 330 O ASP A 21 -5.762 -6.492 -4.121 1.00 8.11 O ATOM 331 CB ASP A 21 -5.962 -5.882 -7.423 1.00 11.00 C ATOM 332 CG ASP A 21 -6.672 -6.075 -8.756 1.00 15.32 C ATOM 333 OD1 ASP A 21 -6.673 -7.196 -9.331 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.262 -5.067 -9.227 1.00 14.36 O ATOM 0 H ASP A 21 -7.987 -5.674 -6.110 1.00 7.50 H new ATOM 0 HA ASP A 21 -6.346 -7.930 -6.773 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.171 -4.881 -7.047 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -4.885 -5.947 -7.577 1.00 11.00 H new ATOM 339 N THR A 22 -4.252 -7.509 -5.497 1.00 5.37 N ATOM 340 CA THR A 22 -3.211 -7.678 -4.531 1.00 6.01 C ATOM 341 C THR A 22 -2.526 -6.424 -4.108 1.00 8.01 C ATOM 342 O THR A 22 -2.491 -5.462 -4.874 1.00 8.11 O ATOM 343 CB THR A 22 -2.185 -8.704 -4.910 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.440 -8.284 -6.044 1.00 10.22 O ATOM 345 CG2 THR A 22 -2.799 -10.111 -4.994 1.00 9.65 C ATOM 0 H THR A 22 -4.015 -7.876 -6.419 1.00 5.37 H new ATOM 0 HA THR A 22 -3.767 -8.047 -3.669 1.00 6.01 H new ATOM 0 HB THR A 22 -1.444 -8.790 -4.115 1.00 8.92 H new ATOM 0 HG1 THR A 22 -0.776 -8.968 -6.271 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.027 -10.829 -5.271 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.218 -10.384 -4.025 1.00 9.65 H new ATOM 0 HG23 THR A 22 -3.588 -10.119 -5.746 1.00 9.65 H new ATOM 353 N ILE A 23 -1.895 -6.466 -2.922 1.00 8.32 N ATOM 354 CA ILE A 23 -0.980 -5.420 -2.584 1.00 9.92 C ATOM 355 C ILE A 23 0.233 -5.281 -3.439 1.00 10.01 C ATOM 356 O ILE A 23 0.893 -4.255 -3.588 1.00 8.71 O ATOM 357 CB ILE A 23 -0.558 -5.589 -1.154 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.755 -5.567 -0.188 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.545 -4.712 -0.538 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.664 -4.343 -0.299 1.00 12.30 C ATOM 0 H ILE A 23 -2.011 -7.196 -2.219 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.538 -4.500 -2.759 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.080 -6.563 -1.259 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.355 -6.461 -0.359 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.378 -5.627 0.833 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.696 -4.996 0.503 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.474 -4.853 -1.091 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.248 -3.665 -0.589 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.475 -4.426 0.424 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -2.087 -3.441 -0.095 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.079 -4.288 -1.305 1.00 12.30 H new ATOM 372 N GLU A 24 0.577 -6.360 -4.165 1.00 9.54 N ATOM 373 CA GLU A 24 1.733 -6.270 -5.002 1.00 11.81 C ATOM 374 C GLU A 24 1.520 -5.469 -6.241 1.00 11.14 C ATOM 375 O GLU A 24 2.427 -4.777 -6.701 1.00 10.62 O ATOM 376 CB GLU A 24 2.284 -7.657 -5.371 1.00 19.24 C ATOM 377 CG GLU A 24 3.522 -7.685 -6.270 1.00 27.76 C ATOM 378 CD GLU A 24 4.853 -7.243 -5.681 1.00 32.92 C ATOM 379 OE1 GLU A 24 5.324 -7.800 -4.654 1.00 36.51 O ATOM 380 OE2 GLU A 24 5.516 -6.328 -6.240 1.00 34.80 O ATOM 0 H GLU A 24 0.084 -7.253 -4.176 1.00 9.54 H new ATOM 0 HA GLU A 24 2.469 -5.739 -4.399 1.00 11.81 H new ATOM 0 HB2 GLU A 24 2.521 -8.186 -4.448 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.491 -8.218 -5.865 1.00 19.24 H new ATOM 0 HG2 GLU A 24 3.643 -8.704 -6.637 1.00 27.76 H new ATOM 0 HG3 GLU A 24 3.317 -7.057 -7.137 1.00 27.76 H new ATOM 387 N ASN A 25 0.251 -5.447 -6.686 1.00 9.43 N ATOM 388 CA ASN A 25 -0.275 -4.693 -7.782 1.00 10.96 C ATOM 389 C ASN A 25 -0.328 -3.230 -7.507 1.00 9.68 C ATOM 390 O ASN A 25 -0.239 -2.403 -8.414 1.00 9.33 O ATOM 391 CB ASN A 25 -1.598 -5.297 -8.283 1.00 16.78 C ATOM 392 CG ASN A 25 -2.106 -4.794 -9.626 1.00 22.31 C ATOM 393 OD1 ASN A 25 -1.644 -5.151 -10.709 1.00 25.66 O ATOM 394 ND2 ASN A 25 -3.129 -3.902 -9.542 1.00 24.70 N ATOM 0 H ASN A 25 -0.472 -6.009 -6.236 1.00 9.43 H new ATOM 0 HA ASN A 25 0.426 -4.776 -8.612 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -1.477 -6.378 -8.347 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -2.366 -5.106 -7.534 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -3.535 -3.510 -10.392 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.491 -3.625 -8.629 1.00 24.70 H new ATOM 401 N VAL A 26 -0.588 -2.868 -6.238 1.00 6.52 N ATOM 402 CA VAL A 26 -0.635 -1.580 -5.618 1.00 5.53 C ATOM 403 C VAL A 26 0.574 -0.782 -5.968 1.00 4.42 C ATOM 404 O VAL A 26 0.649 0.303 -6.541 1.00 3.40 O ATOM 405 CB VAL A 26 -0.851 -1.611 -4.134 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.859 -0.202 -3.519 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.328 -2.019 -4.001 1.00 8.12 C ATOM 0 H VAL A 26 -0.795 -3.592 -5.550 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.521 -1.092 -6.024 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.089 -2.235 -3.667 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.019 -0.275 -2.443 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.097 0.285 -3.712 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.661 0.385 -3.965 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.597 -2.073 -2.946 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -2.956 -1.280 -4.498 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.479 -2.994 -4.464 1.00 8.12 H new ATOM 417 N LYS A 27 1.723 -1.397 -5.634 1.00 2.64 N ATOM 418 CA LYS A 27 3.047 -0.859 -5.676 1.00 4.14 C ATOM 419 C LYS A 27 3.469 -0.354 -7.012 1.00 5.58 C ATOM 420 O LYS A 27 4.381 0.459 -7.156 1.00 4.11 O ATOM 421 CB LYS A 27 4.128 -1.920 -5.406 1.00 3.97 C ATOM 422 CG LYS A 27 3.932 -2.600 -4.049 1.00 7.45 C ATOM 423 CD LYS A 27 4.864 -3.807 -3.931 1.00 9.02 C ATOM 424 CE LYS A 27 4.702 -4.462 -2.558 1.00 12.90 C ATOM 425 NZ LYS A 27 5.460 -5.729 -2.461 1.00 15.47 N ATOM 0 H LYS A 27 1.722 -2.362 -5.304 1.00 2.64 H new ATOM 0 HA LYS A 27 2.982 -0.071 -4.926 1.00 4.14 H new ATOM 0 HB2 LYS A 27 4.105 -2.671 -6.195 1.00 3.97 H new ATOM 0 HB3 LYS A 27 5.112 -1.453 -5.439 1.00 3.97 H new ATOM 0 HG2 LYS A 27 4.136 -1.892 -3.245 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.895 -2.918 -3.938 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.639 -4.529 -4.716 1.00 9.02 H new ATOM 0 HD3 LYS A 27 5.898 -3.493 -4.074 1.00 9.02 H new ATOM 0 HE2 LYS A 27 5.043 -3.774 -1.785 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.646 -4.655 -2.370 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.271 -6.177 -1.542 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 5.165 -6.370 -3.225 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 6.478 -5.532 -2.548 1.00 15.47 H new ATOM 439 N ALA A 28 2.855 -0.957 -8.046 1.00 6.61 N ATOM 440 CA ALA A 28 3.094 -0.676 -9.427 1.00 7.74 C ATOM 441 C ALA A 28 2.668 0.720 -9.726 1.00 9.17 C ATOM 442 O ALA A 28 3.252 1.481 -10.496 1.00 11.45 O ATOM 443 CB ALA A 28 2.339 -1.734 -10.250 1.00 7.68 C ATOM 0 H ALA A 28 2.151 -1.682 -7.909 1.00 6.61 H new ATOM 0 HA ALA A 28 4.151 -0.735 -9.685 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.499 -1.551 -11.313 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.709 -2.727 -9.993 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.273 -1.675 -10.028 1.00 7.68 H new ATOM 449 N LYS A 29 1.572 1.134 -9.064 1.00 8.96 N ATOM 450 CA LYS A 29 0.949 2.397 -9.312 1.00 7.90 C ATOM 451 C LYS A 29 1.741 3.459 -8.630 1.00 6.92 C ATOM 452 O LYS A 29 1.840 4.544 -9.202 1.00 6.87 O ATOM 453 CB LYS A 29 -0.475 2.337 -8.734 1.00 10.28 C ATOM 454 CG LYS A 29 -1.314 1.192 -9.305 1.00 14.94 C ATOM 455 CD LYS A 29 -2.841 1.239 -9.230 1.00 19.69 C ATOM 456 CE LYS A 29 -3.554 -0.023 -9.721 1.00 22.63 C ATOM 457 NZ LYS A 29 -3.254 -0.371 -11.128 1.00 24.98 N ATOM 0 H LYS A 29 1.110 0.580 -8.343 1.00 8.96 H new ATOM 0 HA LYS A 29 0.905 2.619 -10.378 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.415 2.229 -7.651 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.980 3.282 -8.933 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.046 1.090 -10.357 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -0.995 0.278 -8.804 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.133 1.424 -8.196 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.192 2.088 -9.817 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.272 -0.860 -9.082 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.630 0.113 -9.612 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -3.771 -1.235 -11.390 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -3.548 0.410 -11.749 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -2.232 -0.533 -11.235 1.00 24.98 H new ATOM 471 N ILE A 30 2.312 3.175 -7.446 1.00 4.57 N ATOM 472 CA ILE A 30 3.149 4.044 -6.678 1.00 5.58 C ATOM 473 C ILE A 30 4.426 4.238 -7.421 1.00 7.26 C ATOM 474 O ILE A 30 5.097 5.268 -7.441 1.00 9.46 O ATOM 475 CB ILE A 30 3.311 3.523 -5.281 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.021 2.999 -4.628 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.807 4.716 -4.446 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.104 2.695 -3.133 1.00 2.00 C ATOM 0 H ILE A 30 2.178 2.271 -6.993 1.00 4.57 H new ATOM 0 HA ILE A 30 2.696 5.028 -6.554 1.00 5.58 H new ATOM 0 HB ILE A 30 3.991 2.672 -5.320 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.232 3.735 -4.786 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.718 2.090 -5.147 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.946 4.403 -3.411 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.755 5.072 -4.848 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.071 5.519 -4.486 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.138 2.333 -2.781 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.863 1.932 -2.958 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.370 3.603 -2.591 1.00 2.00 H new ATOM 490 N GLN A 31 4.881 3.219 -8.172 1.00 7.06 N ATOM 491 CA GLN A 31 6.035 3.368 -9.003 1.00 8.67 C ATOM 492 C GLN A 31 5.732 4.285 -10.138 1.00 10.90 C ATOM 493 O GLN A 31 6.402 5.310 -10.253 1.00 9.63 O ATOM 494 CB GLN A 31 6.540 2.023 -9.552 1.00 9.12 C ATOM 495 CG GLN A 31 7.857 2.205 -10.309 1.00 10.76 C ATOM 496 CD GLN A 31 8.461 0.909 -10.830 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.847 -0.146 -10.991 1.00 14.48 O ATOM 498 NE2 GLN A 31 9.790 0.892 -11.115 1.00 14.76 N ATOM 0 H GLN A 31 4.451 2.295 -8.204 1.00 7.06 H new ATOM 0 HA GLN A 31 6.825 3.789 -8.381 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.681 1.320 -8.731 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.791 1.592 -10.216 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.690 2.879 -11.150 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.578 2.690 -9.650 1.00 10.76 H new ATOM 0 HE21 GLN A 31 10.347 1.738 -10.999 1.00 14.76 H new ATOM 0 HE22 GLN A 31 10.230 0.033 -11.444 1.00 14.76 H new ATOM 507 N ASP A 32 4.699 3.992 -10.948 1.00 10.93 N ATOM 508 CA ASP A 32 4.285 4.746 -12.091 1.00 14.01 C ATOM 509 C ASP A 32 3.923 6.160 -11.795 1.00 14.04 C ATOM 510 O ASP A 32 4.141 7.072 -12.592 1.00 13.39 O ATOM 511 CB ASP A 32 3.149 3.950 -12.757 1.00 18.01 C ATOM 512 CG ASP A 32 2.772 4.209 -14.208 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.580 4.830 -14.949 1.00 26.29 O ATOM 514 OD2 ASP A 32 1.693 3.722 -14.641 1.00 25.17 O ATOM 0 H ASP A 32 4.113 3.172 -10.793 1.00 10.93 H new ATOM 0 HA ASP A 32 5.125 4.861 -12.776 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.405 2.894 -12.675 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.252 4.108 -12.158 1.00 18.01 H new ATOM 519 N LYS A 33 3.537 6.455 -10.541 1.00 14.22 N ATOM 520 CA LYS A 33 3.427 7.761 -9.969 1.00 14.00 C ATOM 521 C LYS A 33 4.746 8.330 -9.572 1.00 12.37 C ATOM 522 O LYS A 33 5.283 9.227 -10.220 1.00 12.17 O ATOM 523 CB LYS A 33 2.384 7.846 -8.841 1.00 18.62 C ATOM 524 CG LYS A 33 0.959 7.881 -9.395 1.00 24.00 C ATOM 525 CD LYS A 33 0.040 8.393 -8.284 1.00 27.61 C ATOM 526 CE LYS A 33 -1.389 8.648 -8.767 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.293 9.835 -9.645 1.00 30.06 N ATOM 0 H LYS A 33 3.283 5.723 -9.877 1.00 14.22 H new ATOM 0 HA LYS A 33 3.048 8.397 -10.769 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.496 6.990 -8.176 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.565 8.740 -8.244 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.904 8.532 -10.267 1.00 24.00 H new ATOM 0 HG3 LYS A 33 0.650 6.887 -9.719 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.020 7.666 -7.472 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.451 9.316 -7.876 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.781 7.788 -9.309 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -2.062 8.831 -7.929 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.225 10.292 -9.713 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.606 10.507 -9.247 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.981 9.541 -10.593 1.00 30.06 H new ATOM 541 N GLU A 34 5.331 7.976 -8.414 1.00 10.11 N ATOM 542 CA GLU A 34 6.361 8.780 -7.834 1.00 10.07 C ATOM 543 C GLU A 34 7.758 8.323 -8.081 1.00 9.32 C ATOM 544 O GLU A 34 8.720 8.856 -7.530 1.00 11.61 O ATOM 545 CB GLU A 34 6.083 8.813 -6.322 1.00 14.77 C ATOM 546 CG GLU A 34 4.747 9.466 -5.960 1.00 18.75 C ATOM 547 CD GLU A 34 4.612 10.891 -6.475 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.495 11.719 -6.126 1.00 25.19 O ATOM 549 OE2 GLU A 34 3.634 11.235 -7.192 1.00 21.95 O ATOM 0 H GLU A 34 5.093 7.139 -7.882 1.00 10.11 H new ATOM 0 HA GLU A 34 6.319 9.760 -8.310 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.096 7.794 -5.936 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.889 9.353 -5.824 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.935 8.863 -6.365 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.633 9.467 -4.876 1.00 18.75 H new ATOM 556 N GLY A 35 8.003 7.352 -8.979 1.00 7.22 N ATOM 557 CA GLY A 35 9.311 6.814 -9.191 1.00 6.29 C ATOM 558 C GLY A 35 9.756 5.750 -8.247 1.00 6.93 C ATOM 559 O GLY A 35 10.954 5.472 -8.218 1.00 7.41 O ATOM 0 H GLY A 35 7.282 6.934 -9.567 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.354 6.411 -10.203 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.028 7.633 -9.143 1.00 6.29 H new ATOM 563 N ILE A 36 8.896 5.310 -7.311 1.00 5.86 N ATOM 564 CA ILE A 36 9.297 4.458 -6.235 1.00 6.07 C ATOM 565 C ILE A 36 9.457 3.049 -6.694 1.00 6.36 C ATOM 566 O ILE A 36 8.507 2.392 -7.117 1.00 6.18 O ATOM 567 CB ILE A 36 8.332 4.659 -5.104 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.438 6.132 -4.677 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.786 3.751 -3.949 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.536 6.464 -3.489 1.00 9.49 C ATOM 0 H ILE A 36 7.905 5.550 -7.301 1.00 5.86 H new ATOM 0 HA ILE A 36 10.288 4.719 -5.863 1.00 6.07 H new ATOM 0 HB ILE A 36 7.306 4.421 -5.384 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.472 6.358 -4.418 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.173 6.771 -5.520 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.107 3.869 -3.105 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.778 2.712 -4.278 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.795 4.027 -3.644 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.650 7.516 -3.229 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.497 6.266 -3.754 1.00 9.49 H new ATOM 0 HD13 ILE A 36 7.817 5.847 -2.636 1.00 9.49 H new ATOM 582 N PRO A 37 10.590 2.412 -6.693 1.00 8.65 N ATOM 583 CA PRO A 37 10.666 1.059 -7.164 1.00 9.18 C ATOM 584 C PRO A 37 9.949 0.107 -6.270 1.00 9.85 C ATOM 585 O PRO A 37 10.135 0.251 -5.063 1.00 8.51 O ATOM 586 CB PRO A 37 12.145 0.680 -7.127 1.00 11.42 C ATOM 587 CG PRO A 37 12.856 2.043 -7.164 1.00 9.27 C ATOM 588 CD PRO A 37 11.906 2.903 -6.314 1.00 8.33 C ATOM 0 HA PRO A 37 10.215 1.001 -8.154 1.00 9.18 H new ATOM 0 HB2 PRO A 37 12.395 0.119 -6.226 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.423 0.057 -7.977 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.858 1.995 -6.739 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.959 2.425 -8.180 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.092 2.776 -5.248 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.019 3.965 -6.533 1.00 8.33 H new ATOM 596 N PRO A 38 9.267 -0.910 -6.706 1.00 8.71 N ATOM 597 CA PRO A 38 8.462 -1.743 -5.860 1.00 9.08 C ATOM 598 C PRO A 38 9.104 -2.532 -4.772 1.00 9.28 C ATOM 599 O PRO A 38 8.388 -2.996 -3.886 1.00 6.50 O ATOM 600 CB PRO A 38 7.634 -2.589 -6.824 1.00 10.31 C ATOM 601 CG PRO A 38 7.578 -1.696 -8.074 1.00 10.81 C ATOM 602 CD PRO A 38 8.937 -0.978 -8.121 1.00 12.00 C ATOM 0 HA PRO A 38 7.874 -1.086 -5.219 1.00 9.08 H new ATOM 0 HB2 PRO A 38 8.106 -3.550 -7.031 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.640 -2.800 -6.430 1.00 10.31 H new ATOM 0 HG2 PRO A 38 7.415 -2.289 -8.974 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.758 -0.981 -8.010 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.679 -1.538 -8.691 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.865 0.010 -8.575 1.00 12.00 H new ATOM 610 N ASP A 39 10.415 -2.827 -4.825 1.00 11.20 N ATOM 611 CA ASP A 39 11.180 -3.418 -3.771 1.00 14.96 C ATOM 612 C ASP A 39 11.137 -2.646 -2.498 1.00 13.99 C ATOM 613 O ASP A 39 11.123 -3.227 -1.413 1.00 13.75 O ATOM 614 CB ASP A 39 12.677 -3.546 -4.099 1.00 24.16 C ATOM 615 CG ASP A 39 13.044 -4.733 -4.978 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.943 -5.866 -4.436 1.00 34.22 O ATOM 617 OD2 ASP A 39 13.556 -4.618 -6.123 1.00 35.55 O ATOM 0 H ASP A 39 10.976 -2.641 -5.657 1.00 11.20 H new ATOM 0 HA ASP A 39 10.708 -4.395 -3.661 1.00 14.96 H new ATOM 0 HB2 ASP A 39 13.005 -2.632 -4.594 1.00 24.16 H new ATOM 0 HB3 ASP A 39 13.233 -3.619 -3.165 1.00 24.16 H new ATOM 622 N GLN A 40 11.168 -1.302 -2.543 1.00 11.60 N ATOM 623 CA GLN A 40 11.258 -0.492 -1.368 1.00 10.76 C ATOM 624 C GLN A 40 10.001 -0.260 -0.603 1.00 8.01 C ATOM 625 O GLN A 40 10.077 0.498 0.363 1.00 8.96 O ATOM 626 CB GLN A 40 11.913 0.869 -1.655 1.00 11.14 C ATOM 627 CG GLN A 40 13.414 0.873 -1.952 1.00 14.85 C ATOM 628 CD GLN A 40 14.026 2.228 -2.276 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.114 3.077 -1.390 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.472 2.406 -3.549 1.00 18.16 N ATOM 0 H GLN A 40 11.130 -0.768 -3.411 1.00 11.60 H new ATOM 0 HA GLN A 40 11.884 -1.110 -0.724 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.399 1.319 -2.505 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.737 1.517 -0.796 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.936 0.458 -1.090 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.600 0.202 -2.791 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.367 1.659 -4.235 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.911 3.287 -3.817 1.00 18.16 H new ATOM 639 N GLN A 41 8.859 -0.901 -0.908 1.00 6.52 N ATOM 640 CA GLN A 41 7.560 -0.454 -0.509 1.00 3.87 C ATOM 641 C GLN A 41 6.946 -1.414 0.450 1.00 4.79 C ATOM 642 O GLN A 41 6.739 -2.537 -0.006 1.00 6.34 O ATOM 643 CB GLN A 41 6.667 -0.408 -1.761 1.00 4.20 C ATOM 644 CG GLN A 41 7.074 0.627 -2.812 1.00 3.20 C ATOM 645 CD GLN A 41 6.030 0.827 -3.901 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.823 0.859 -3.667 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.504 1.175 -5.128 1.00 7.13 N ATOM 0 H GLN A 41 8.839 -1.763 -1.453 1.00 6.52 H new ATOM 0 HA GLN A 41 7.649 0.524 -0.036 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.668 -1.394 -2.225 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.643 -0.203 -1.450 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.260 1.581 -2.318 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.013 0.317 -3.272 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.506 1.146 -5.315 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.857 1.465 -5.861 1.00 7.13 H new ATOM 656 N ARG A 42 6.671 -0.942 1.679 1.00 5.73 N ATOM 657 CA ARG A 42 5.924 -1.622 2.691 1.00 6.97 C ATOM 658 C ARG A 42 4.824 -0.793 3.259 1.00 7.15 C ATOM 659 O ARG A 42 5.008 0.362 3.638 1.00 7.33 O ATOM 660 CB ARG A 42 6.892 -2.016 3.820 1.00 13.23 C ATOM 661 CG ARG A 42 6.211 -2.481 5.109 1.00 21.27 C ATOM 662 CD ARG A 42 7.184 -2.685 6.272 1.00 26.14 C ATOM 663 NE ARG A 42 7.841 -4.001 6.036 1.00 32.26 N ATOM 664 CZ ARG A 42 9.153 -4.178 6.367 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.763 -3.260 7.172 1.00 35.30 N ATOM 666 NH2 ARG A 42 9.870 -5.147 5.727 1.00 36.39 N ATOM 0 H ARG A 42 6.993 -0.024 1.985 1.00 5.73 H new ATOM 0 HA ARG A 42 5.459 -2.495 2.233 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.543 -2.813 3.461 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.529 -1.162 4.049 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.459 -1.747 5.399 1.00 21.27 H new ATOM 0 HG3 ARG A 42 5.686 -3.416 4.916 1.00 21.27 H new ATOM 0 HD2 ARG A 42 7.921 -1.883 6.309 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.657 -2.678 7.226 1.00 26.14 H new ATOM 0 HE ARG A 42 7.310 -4.770 5.627 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.239 -2.456 7.517 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.743 -3.378 7.429 1.00 35.30 H new ATOM 0 HH21 ARG A 42 9.424 -5.725 5.014 1.00 36.39 H new ATOM 0 HH22 ARG A 42 10.852 -5.294 5.961 1.00 36.39 H new ATOM 680 N LEU A 43 3.543 -1.168 3.092 1.00 4.65 N ATOM 681 CA LEU A 43 2.359 -0.451 3.453 1.00 3.51 C ATOM 682 C LEU A 43 1.876 -0.828 4.811 1.00 5.56 C ATOM 683 O LEU A 43 1.709 -2.016 5.081 1.00 4.19 O ATOM 684 CB LEU A 43 1.162 -0.820 2.560 1.00 3.74 C ATOM 685 CG LEU A 43 1.377 -0.161 1.187 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.513 -0.907 0.156 1.00 6.41 C ATOM 687 CD2 LEU A 43 1.060 1.344 1.210 1.00 9.55 C ATOM 0 H LEU A 43 3.317 -2.064 2.660 1.00 4.65 H new ATOM 0 HA LEU A 43 2.648 0.597 3.370 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.083 -1.902 2.456 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.231 -0.474 3.008 1.00 3.74 H new ATOM 0 HG LEU A 43 2.429 -0.236 0.912 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.649 -0.456 -0.827 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.813 -1.954 0.120 1.00 6.41 H new ATOM 0 HD13 LEU A 43 -0.536 -0.840 0.444 1.00 6.41 H new ATOM 0 HD21 LEU A 43 1.226 1.766 0.219 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.019 1.492 1.498 1.00 9.55 H new ATOM 0 HD23 LEU A 43 1.710 1.842 1.930 1.00 9.55 H new ATOM 699 N ILE A 44 1.666 0.121 5.741 1.00 4.58 N ATOM 700 CA ILE A 44 1.061 -0.061 7.024 1.00 5.55 C ATOM 701 C ILE A 44 -0.321 0.495 7.006 1.00 5.46 C ATOM 702 O ILE A 44 -0.557 1.616 6.557 1.00 6.04 O ATOM 703 CB ILE A 44 1.893 0.564 8.104 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.347 0.061 8.125 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.135 0.385 9.430 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.614 -1.442 8.068 1.00 13.90 C ATOM 0 H ILE A 44 1.941 1.090 5.582 1.00 4.58 H new ATOM 0 HA ILE A 44 1.003 -1.127 7.244 1.00 5.55 H new ATOM 0 HB ILE A 44 2.020 1.629 7.911 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.865 0.519 7.283 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.814 0.443 9.033 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.712 0.829 10.242 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.164 0.877 9.363 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.991 -0.677 9.626 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.689 -1.622 8.092 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.146 -1.927 8.924 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.198 -1.851 7.147 1.00 13.90 H new ATOM 718 N PHE A 45 -1.327 -0.313 7.387 1.00 6.75 N ATOM 719 CA PHE A 45 -2.695 0.042 7.602 1.00 4.70 C ATOM 720 C PHE A 45 -2.904 -0.061 9.074 1.00 6.34 C ATOM 721 O PHE A 45 -2.867 -1.084 9.755 1.00 5.45 O ATOM 722 CB PHE A 45 -3.533 -1.061 6.932 1.00 5.51 C ATOM 723 CG PHE A 45 -5.012 -0.963 7.083 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.675 0.237 6.984 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.757 -2.101 7.283 1.00 5.87 C ATOM 726 CE1 PHE A 45 -7.018 0.341 7.260 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.126 -2.012 7.375 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.764 -0.797 7.455 1.00 6.84 C ATOM 0 H PHE A 45 -1.165 -1.305 7.560 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.955 1.029 7.219 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.299 -1.066 5.867 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.213 -2.023 7.333 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -5.129 1.118 6.683 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.269 -3.061 7.367 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -7.485 1.313 7.323 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.714 -2.918 7.385 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.822 -0.738 7.665 1.00 6.84 H new ATOM 738 N ALA A 46 -3.286 1.066 9.702 1.00 6.53 N ATOM 739 CA ALA A 46 -3.252 1.294 11.113 1.00 7.15 C ATOM 740 C ALA A 46 -1.940 1.208 11.813 1.00 9.00 C ATOM 741 O ALA A 46 -1.144 2.146 11.831 1.00 11.15 O ATOM 742 CB ALA A 46 -4.431 0.654 11.864 1.00 8.99 C ATOM 0 H ALA A 46 -3.643 1.872 9.188 1.00 6.53 H new ATOM 0 HA ALA A 46 -3.405 2.372 11.161 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -4.342 0.866 12.929 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -5.368 1.066 11.489 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -4.420 -0.425 11.707 1.00 8.99 H new ATOM 748 N GLY A 47 -1.643 -0.013 12.292 1.00 9.35 N ATOM 749 CA GLY A 47 -0.349 -0.501 12.656 1.00 11.68 C ATOM 750 C GLY A 47 -0.107 -1.825 12.018 1.00 11.14 C ATOM 751 O GLY A 47 0.920 -2.345 12.452 1.00 13.93 O ATOM 0 H GLY A 47 -2.369 -0.715 12.436 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.418 0.208 12.344 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.277 -0.591 13.740 1.00 11.68 H new ATOM 755 N LYS A 48 -0.860 -2.346 11.032 1.00 10.47 N ATOM 756 CA LYS A 48 -0.664 -3.644 10.464 1.00 8.82 C ATOM 757 C LYS A 48 0.208 -3.572 9.258 1.00 7.68 C ATOM 758 O LYS A 48 0.060 -2.817 8.298 1.00 6.47 O ATOM 759 CB LYS A 48 -1.996 -4.322 10.104 1.00 9.74 C ATOM 760 CG LYS A 48 -2.006 -5.811 9.752 1.00 14.14 C ATOM 761 CD LYS A 48 -3.347 -6.461 10.099 1.00 16.32 C ATOM 762 CE LYS A 48 -3.525 -6.907 11.552 1.00 20.04 C ATOM 763 NZ LYS A 48 -4.888 -7.426 11.806 1.00 23.92 N ATOM 0 H LYS A 48 -1.640 -1.840 10.612 1.00 10.47 H new ATOM 0 HA LYS A 48 -0.172 -4.250 11.225 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.674 -4.179 10.945 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -2.420 -3.782 9.257 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.805 -5.936 8.688 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.205 -6.318 10.290 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -4.142 -5.756 9.857 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.484 -7.329 9.455 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.793 -7.679 11.787 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -3.327 -6.066 12.217 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -4.969 -7.718 12.801 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.586 -6.681 11.606 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.068 -8.244 11.190 1.00 23.92 H new ATOM 777 N GLN A 49 1.188 -4.477 9.094 1.00 8.89 N ATOM 778 CA GLN A 49 2.003 -4.800 7.964 1.00 7.18 C ATOM 779 C GLN A 49 1.282 -5.582 6.921 1.00 8.23 C ATOM 780 O GLN A 49 1.118 -6.799 6.982 1.00 9.70 O ATOM 781 CB GLN A 49 3.265 -5.586 8.357 1.00 11.67 C ATOM 782 CG GLN A 49 4.225 -5.753 7.177 1.00 15.82 C ATOM 783 CD GLN A 49 5.585 -6.293 7.598 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.167 -5.822 8.574 1.00 23.23 O ATOM 785 NE2 GLN A 49 6.104 -7.337 6.898 1.00 20.67 N ATOM 0 H GLN A 49 1.443 -5.072 9.882 1.00 8.89 H new ATOM 0 HA GLN A 49 2.282 -3.831 7.551 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.776 -5.070 9.170 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.978 -6.568 8.733 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.781 -6.428 6.446 1.00 15.82 H new ATOM 0 HG3 GLN A 49 4.358 -4.791 6.683 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.602 -7.710 6.092 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.995 -7.747 7.179 1.00 20.67 H new ATOM 794 N LEU A 50 0.807 -4.950 5.832 1.00 6.51 N ATOM 795 CA LEU A 50 0.144 -5.683 4.799 1.00 7.41 C ATOM 796 C LEU A 50 1.047 -6.570 4.013 1.00 8.27 C ATOM 797 O LEU A 50 2.145 -6.217 3.583 1.00 8.34 O ATOM 798 CB LEU A 50 -0.604 -4.759 3.824 1.00 7.13 C ATOM 799 CG LEU A 50 -1.431 -3.623 4.450 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.079 -2.716 3.391 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.616 -4.176 5.260 1.00 8.14 C ATOM 0 H LEU A 50 0.880 -3.946 5.668 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.566 -6.314 5.334 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.126 -4.316 3.147 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.271 -5.372 3.217 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.721 -3.072 5.067 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.651 -1.931 3.885 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.302 -2.265 2.774 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.744 -3.308 2.762 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.181 -3.349 5.690 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.265 -4.757 4.605 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.243 -4.815 6.060 1.00 8.14 H new ATOM 813 N GLU A 51 0.541 -7.790 3.760 1.00 9.43 N ATOM 814 CA GLU A 51 1.321 -8.758 3.052 1.00 11.90 C ATOM 815 C GLU A 51 1.007 -8.824 1.597 1.00 11.49 C ATOM 816 O GLU A 51 -0.153 -8.707 1.206 1.00 9.88 O ATOM 817 CB GLU A 51 1.064 -10.163 3.622 1.00 16.56 C ATOM 818 CG GLU A 51 1.627 -10.406 5.023 1.00 26.06 C ATOM 819 CD GLU A 51 1.200 -11.740 5.619 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.489 -12.823 5.044 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.622 -11.716 6.739 1.00 33.44 O ATOM 0 H GLU A 51 -0.389 -8.103 4.039 1.00 9.43 H new ATOM 0 HA GLU A 51 2.357 -8.442 3.177 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -0.012 -10.339 3.644 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.493 -10.899 2.942 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.715 -10.366 4.982 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.303 -9.601 5.682 1.00 26.06 H new ATOM 828 N ASP A 52 2.082 -8.895 0.791 1.00 12.71 N ATOM 829 CA ASP A 52 1.973 -8.460 -0.566 1.00 16.56 C ATOM 830 C ASP A 52 1.138 -9.329 -1.442 1.00 15.83 C ATOM 831 O ASP A 52 0.509 -8.872 -2.395 1.00 17.21 O ATOM 832 CB ASP A 52 3.352 -8.467 -1.248 1.00 21.05 C ATOM 833 CG ASP A 52 4.378 -8.016 -0.219 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.772 -8.857 0.632 1.00 25.82 O ATOM 835 OD2 ASP A 52 4.835 -6.842 -0.264 1.00 28.37 O ATOM 0 H ASP A 52 3.000 -9.243 1.068 1.00 12.71 H new ATOM 0 HA ASP A 52 1.517 -7.474 -0.476 1.00 16.56 H new ATOM 0 HB2 ASP A 52 3.592 -9.465 -1.616 1.00 21.05 H new ATOM 0 HB3 ASP A 52 3.356 -7.800 -2.110 1.00 21.05 H new ATOM 840 N GLY A 53 1.158 -10.627 -1.090 1.00 15.00 N ATOM 841 CA GLY A 53 0.394 -11.572 -1.844 1.00 11.77 C ATOM 842 C GLY A 53 -1.019 -11.746 -1.403 1.00 11.10 C ATOM 843 O GLY A 53 -1.539 -12.822 -1.691 1.00 11.25 O ATOM 0 H GLY A 53 1.686 -11.014 -0.308 1.00 15.00 H new ATOM 0 HA2 GLY A 53 0.396 -11.264 -2.890 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.894 -12.539 -1.796 1.00 11.77 H new ATOM 847 N ARG A 54 -1.677 -10.792 -0.720 1.00 8.53 N ATOM 848 CA ARG A 54 -3.058 -10.886 -0.361 1.00 9.05 C ATOM 849 C ARG A 54 -3.725 -9.662 -0.887 1.00 8.96 C ATOM 850 O ARG A 54 -3.068 -8.728 -1.344 1.00 11.60 O ATOM 851 CB ARG A 54 -3.180 -10.983 1.169 1.00 7.97 C ATOM 852 CG ARG A 54 -2.206 -12.024 1.725 1.00 9.62 C ATOM 853 CD ARG A 54 -2.697 -12.515 3.088 1.00 12.20 C ATOM 854 NE ARG A 54 -1.537 -13.134 3.789 1.00 18.23 N ATOM 855 CZ ARG A 54 -1.651 -14.035 4.809 1.00 22.08 C ATOM 856 NH1 ARG A 54 -2.854 -14.244 5.419 1.00 23.38 N ATOM 857 NH2 ARG A 54 -0.493 -14.603 5.257 1.00 25.50 N ATOM 0 H ARG A 54 -1.234 -9.928 -0.408 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.530 -11.774 -0.782 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.976 -10.011 1.617 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -4.201 -11.251 1.441 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -2.122 -12.863 1.034 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -1.211 -11.590 1.821 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.099 -11.687 3.671 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -3.502 -13.240 2.967 1.00 12.20 H new ATOM 0 HE ARG A 54 -0.599 -12.868 3.488 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -3.677 -13.725 5.114 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.930 -14.919 6.180 1.00 23.38 H new ATOM 0 HH21 ARG A 54 0.398 -14.348 4.832 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -0.519 -15.283 6.017 1.00 25.50 H new ATOM 871 N THR A 55 -5.063 -9.588 -0.764 1.00 9.05 N ATOM 872 CA THR A 55 -5.765 -8.440 -1.247 1.00 9.03 C ATOM 873 C THR A 55 -6.053 -7.402 -0.217 1.00 8.15 C ATOM 874 O THR A 55 -6.020 -7.614 0.994 1.00 5.91 O ATOM 875 CB THR A 55 -7.070 -8.852 -1.862 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.944 -9.435 -0.908 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.964 -9.961 -2.923 1.00 11.71 C ATOM 0 H THR A 55 -5.648 -10.307 -0.339 1.00 9.05 H new ATOM 0 HA THR A 55 -5.091 -7.991 -1.976 1.00 9.03 H new ATOM 0 HB THR A 55 -7.423 -7.914 -2.291 1.00 11.15 H new ATOM 0 HG1 THR A 55 -8.783 -8.929 -0.880 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.957 -10.191 -3.310 1.00 11.71 H new ATOM 0 HG22 THR A 55 -6.326 -9.623 -3.740 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.534 -10.856 -2.473 1.00 11.71 H new ATOM 885 N LEU A 56 -6.470 -6.212 -0.683 1.00 6.91 N ATOM 886 CA LEU A 56 -7.130 -5.208 0.093 1.00 8.29 C ATOM 887 C LEU A 56 -8.374 -5.672 0.769 1.00 8.05 C ATOM 888 O LEU A 56 -8.673 -5.482 1.947 1.00 10.17 O ATOM 889 CB LEU A 56 -7.534 -3.927 -0.656 1.00 6.60 C ATOM 890 CG LEU A 56 -6.402 -3.091 -1.278 1.00 7.73 C ATOM 891 CD1 LEU A 56 -5.983 -3.733 -2.611 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.898 -1.641 -1.413 1.00 9.85 C ATOM 0 H LEU A 56 -6.339 -5.935 -1.656 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.339 -4.984 0.809 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.226 -4.204 -1.451 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.084 -3.290 0.037 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.509 -3.070 -0.653 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.181 -3.148 -3.060 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -5.634 -4.750 -2.431 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -6.837 -3.757 -3.288 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -6.112 -1.027 -1.852 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -7.779 -1.616 -2.054 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -7.155 -1.251 -0.428 1.00 9.85 H new ATOM 904 N SER A 57 -9.250 -6.433 0.090 1.00 8.92 N ATOM 905 CA SER A 57 -10.376 -7.090 0.679 1.00 9.00 C ATOM 906 C SER A 57 -10.150 -8.109 1.742 1.00 9.44 C ATOM 907 O SER A 57 -11.117 -8.327 2.471 1.00 10.91 O ATOM 908 CB SER A 57 -11.143 -7.700 -0.506 1.00 10.32 C ATOM 909 OG SER A 57 -10.398 -8.580 -1.335 1.00 13.59 O ATOM 0 H SER A 57 -9.170 -6.598 -0.913 1.00 8.92 H new ATOM 0 HA SER A 57 -10.912 -6.333 1.250 1.00 9.00 H new ATOM 0 HB2 SER A 57 -12.006 -8.241 -0.117 1.00 10.32 H new ATOM 0 HB3 SER A 57 -11.527 -6.888 -1.123 1.00 10.32 H new ATOM 0 HG SER A 57 -9.937 -8.064 -2.029 1.00 13.59 H new ATOM 915 N ASP A 58 -8.944 -8.690 1.874 1.00 9.11 N ATOM 916 CA ASP A 58 -8.587 -9.466 3.021 1.00 7.91 C ATOM 917 C ASP A 58 -8.645 -8.791 4.348 1.00 9.12 C ATOM 918 O ASP A 58 -9.425 -9.220 5.198 1.00 8.61 O ATOM 919 CB ASP A 58 -7.209 -10.102 2.768 1.00 8.41 C ATOM 920 CG ASP A 58 -6.904 -11.353 3.579 1.00 11.50 C ATOM 921 OD1 ASP A 58 -6.902 -11.305 4.838 1.00 10.05 O ATOM 922 OD2 ASP A 58 -6.959 -12.435 2.934 1.00 11.70 O ATOM 0 H ASP A 58 -8.205 -8.620 1.174 1.00 9.11 H new ATOM 0 HA ASP A 58 -9.370 -10.218 3.119 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -7.132 -10.349 1.709 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -6.441 -9.358 2.979 1.00 8.41 H new ATOM 927 N TYR A 59 -7.993 -7.624 4.497 1.00 7.97 N ATOM 928 CA TYR A 59 -7.905 -6.744 5.621 1.00 8.45 C ATOM 929 C TYR A 59 -8.980 -5.715 5.701 1.00 10.98 C ATOM 930 O TYR A 59 -9.205 -5.098 6.740 1.00 12.95 O ATOM 931 CB TYR A 59 -6.553 -6.014 5.555 1.00 7.94 C ATOM 932 CG TYR A 59 -5.387 -6.939 5.504 1.00 6.91 C ATOM 933 CD1 TYR A 59 -4.935 -7.720 6.542 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.680 -7.003 4.326 1.00 4.59 C ATOM 935 CE1 TYR A 59 -3.780 -8.458 6.448 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.479 -7.665 4.220 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.005 -8.344 5.318 1.00 6.76 C ATOM 938 OH TYR A 59 -1.773 -9.032 5.281 1.00 7.63 O ATOM 0 H TYR A 59 -7.454 -7.250 3.716 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.015 -7.371 6.506 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -6.537 -5.372 4.675 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.455 -5.365 6.425 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -5.505 -7.754 7.459 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -5.083 -6.515 3.451 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -3.485 -9.118 7.250 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.921 -7.652 3.295 1.00 5.39 H new ATOM 0 HH TYR A 59 -1.835 -9.844 5.826 1.00 7.63 H new ATOM 948 N ASN A 60 -9.726 -5.550 4.594 1.00 12.38 N ATOM 949 CA ASN A 60 -10.949 -4.812 4.524 1.00 13.94 C ATOM 950 C ASN A 60 -10.573 -3.371 4.584 1.00 14.16 C ATOM 951 O ASN A 60 -11.092 -2.604 5.393 1.00 14.26 O ATOM 952 CB ASN A 60 -12.068 -5.162 5.519 1.00 19.23 C ATOM 953 CG ASN A 60 -12.407 -6.640 5.394 1.00 22.65 C ATOM 954 OD1 ASN A 60 -11.815 -7.453 6.103 1.00 25.45 O ATOM 955 ND2 ASN A 60 -13.302 -6.945 4.416 1.00 24.09 N ATOM 0 H ASN A 60 -9.460 -5.955 3.697 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.431 -5.096 3.589 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.750 -4.935 6.536 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.952 -4.556 5.318 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.531 -7.919 4.220 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.744 -6.199 3.878 1.00 24.09 H new ATOM 962 N ILE A 61 -9.734 -2.983 3.607 1.00 11.08 N ATOM 963 CA ILE A 61 -9.505 -1.594 3.352 1.00 11.78 C ATOM 964 C ILE A 61 -10.581 -1.136 2.429 1.00 13.74 C ATOM 965 O ILE A 61 -10.842 -1.651 1.343 1.00 14.60 O ATOM 966 CB ILE A 61 -8.110 -1.340 2.863 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.086 -1.815 3.908 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.898 0.134 2.482 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.746 -2.357 3.412 1.00 11.42 C ATOM 0 H ILE A 61 -9.220 -3.622 3.000 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.562 -1.005 4.267 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.958 -1.918 1.952 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.880 -0.979 4.576 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.559 -2.593 4.507 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.875 0.276 2.133 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.594 0.408 1.689 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.075 0.764 3.354 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.134 -2.651 4.265 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.918 -3.223 2.773 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.229 -1.584 2.843 1.00 11.42 H new ATOM 981 N GLN A 62 -11.265 -0.128 3.000 1.00 13.97 N ATOM 982 CA GLN A 62 -12.422 0.417 2.360 1.00 15.52 C ATOM 983 C GLN A 62 -12.044 1.755 1.826 1.00 13.94 C ATOM 984 O GLN A 62 -10.904 2.212 1.887 1.00 12.15 O ATOM 985 CB GLN A 62 -13.642 0.389 3.297 1.00 19.53 C ATOM 986 CG GLN A 62 -13.994 -1.049 3.682 1.00 26.38 C ATOM 987 CD GLN A 62 -15.106 -1.081 4.721 1.00 30.61 C ATOM 988 OE1 GLN A 62 -16.247 -0.881 4.307 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.811 -1.385 6.014 1.00 32.71 N ATOM 0 H GLN A 62 -11.022 0.304 3.891 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.749 -0.188 1.514 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.431 0.970 4.195 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.495 0.859 2.807 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.305 -1.601 2.795 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.110 -1.550 4.075 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -13.842 -1.539 6.293 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.559 -1.458 6.704 1.00 32.71 H new ATOM 998 N LYS A 63 -12.968 2.402 1.092 1.00 11.73 N ATOM 999 CA LYS A 63 -12.711 3.657 0.456 1.00 11.97 C ATOM 1000 C LYS A 63 -12.302 4.787 1.337 1.00 10.41 C ATOM 1001 O LYS A 63 -12.930 4.894 2.388 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.888 4.186 -0.381 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.154 4.588 0.378 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.288 4.951 -0.583 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.611 4.437 -0.012 1.00 23.42 C ATOM 1006 NZ LYS A 63 -18.754 4.940 -0.807 1.00 25.97 N ATOM 0 H LYS A 63 -13.911 2.046 0.938 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.863 3.373 -0.166 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.541 5.052 -0.944 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.158 3.420 -1.108 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.470 3.768 1.023 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.938 5.438 1.026 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.332 6.031 -0.721 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -16.105 4.511 -1.564 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.614 3.347 -0.011 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.714 4.757 1.025 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -19.643 4.580 -0.404 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.760 5.980 -0.786 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -18.663 4.614 -1.790 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.300 5.595 0.943 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.818 6.836 1.465 1.00 10.94 C ATOM 1022 C GLU A 64 -9.847 6.685 2.585 1.00 9.74 C ATOM 1023 O GLU A 64 -9.371 7.653 3.175 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.006 7.765 1.765 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.569 9.226 1.885 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.745 10.187 1.793 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -13.749 9.906 2.501 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -12.731 11.088 0.911 1.00 32.61 O ATOM 0 H GLU A 64 -10.746 5.328 0.129 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.213 7.318 0.697 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.749 7.672 0.973 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -12.487 7.452 2.692 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.055 9.373 2.835 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -10.852 9.455 1.096 1.00 24.16 H new ATOM 1035 N SER A 65 -9.466 5.416 2.815 1.00 6.85 N ATOM 1036 CA SER A 65 -8.613 5.085 3.914 1.00 6.90 C ATOM 1037 C SER A 65 -7.220 5.548 3.657 1.00 4.72 C ATOM 1038 O SER A 65 -6.705 5.369 2.555 1.00 3.91 O ATOM 1039 CB SER A 65 -8.538 3.597 4.292 1.00 7.28 C ATOM 1040 OG SER A 65 -8.028 3.413 5.605 1.00 10.56 O ATOM 0 H SER A 65 -9.748 4.621 2.242 1.00 6.85 H new ATOM 0 HA SER A 65 -9.081 5.599 4.754 1.00 6.90 H new ATOM 0 HB2 SER A 65 -9.531 3.153 4.222 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.903 3.072 3.578 1.00 7.28 H new ATOM 0 HG SER A 65 -7.836 2.463 5.751 1.00 10.56 H new ATOM 1046 N THR A 66 -6.478 6.196 4.573 1.00 4.48 N ATOM 1047 CA THR A 66 -5.206 6.815 4.362 1.00 3.80 C ATOM 1048 C THR A 66 -4.062 6.006 4.870 1.00 4.60 C ATOM 1049 O THR A 66 -3.908 6.023 6.090 1.00 5.33 O ATOM 1050 CB THR A 66 -5.132 8.209 4.910 1.00 2.85 C ATOM 1051 OG1 THR A 66 -6.104 8.987 4.227 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.780 8.859 4.572 1.00 3.40 C ATOM 0 H THR A 66 -6.794 6.294 5.538 1.00 4.48 H new ATOM 0 HA THR A 66 -5.114 6.874 3.277 1.00 3.80 H new ATOM 0 HB THR A 66 -5.279 8.167 5.989 1.00 2.85 H new ATOM 0 HG1 THR A 66 -6.083 9.907 4.564 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.750 9.869 4.980 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.974 8.268 5.006 1.00 3.40 H new ATOM 0 HG23 THR A 66 -3.657 8.901 3.490 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.287 5.308 4.021 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.401 4.293 4.501 1.00 3.85 C ATOM 1062 C LEU A 67 -1.091 5.003 4.525 1.00 3.80 C ATOM 1063 O LEU A 67 -0.810 6.001 3.863 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.287 3.157 3.470 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.640 2.546 3.072 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.264 1.357 2.171 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -4.414 1.983 4.276 1.00 8.12 C ATOM 0 H LEU A 67 -3.273 5.444 3.010 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.721 3.864 5.450 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.793 3.538 2.576 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.649 2.372 3.876 1.00 7.18 H new ATOM 0 HG LEU A 67 -4.273 3.302 2.607 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.171 0.854 1.835 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -2.707 1.718 1.306 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.647 0.656 2.733 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -5.361 1.564 3.936 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.823 1.202 4.755 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -4.607 2.783 4.991 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.138 4.475 5.314 1.00 2.94 N ATOM 1080 CA HIS A 68 1.209 4.951 5.273 1.00 4.17 C ATOM 1081 C HIS A 68 2.035 3.996 4.482 1.00 5.32 C ATOM 1082 O HIS A 68 1.986 2.789 4.714 1.00 7.70 O ATOM 1083 CB HIS A 68 1.866 5.069 6.659 1.00 5.57 C ATOM 1084 CG HIS A 68 2.975 6.071 6.782 1.00 9.95 C ATOM 1085 ND1 HIS A 68 3.137 7.261 6.102 1.00 13.74 N ATOM 1086 CD2 HIS A 68 4.002 6.025 7.673 1.00 12.79 C ATOM 1087 CE1 HIS A 68 4.318 7.796 6.515 1.00 14.75 C ATOM 1088 NE2 HIS A 68 4.860 7.091 7.491 1.00 16.30 N ATOM 0 H HIS A 68 -0.300 3.719 5.980 1.00 2.94 H new ATOM 0 HA HIS A 68 1.166 5.946 4.831 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.093 5.323 7.384 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.256 4.090 6.938 1.00 5.57 H new ATOM 0 HD1 HIS A 68 2.494 7.663 5.420 1.00 13.74 H new ATOM 0 HD2 HIS A 68 4.129 5.258 8.422 1.00 12.79 H new ATOM 0 HE1 HIS A 68 4.758 8.689 6.096 1.00 14.75 H new ATOM 1096 N LEU A 69 2.962 4.538 3.673 1.00 5.29 N ATOM 1097 CA LEU A 69 3.977 3.772 3.018 1.00 3.97 C ATOM 1098 C LEU A 69 5.174 4.051 3.862 1.00 5.07 C ATOM 1099 O LEU A 69 5.370 5.159 4.358 1.00 4.34 O ATOM 1100 CB LEU A 69 4.182 4.203 1.556 1.00 6.08 C ATOM 1101 CG LEU A 69 5.196 3.379 0.744 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.674 1.945 0.550 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.528 4.039 -0.604 1.00 6.87 C ATOM 0 H LEU A 69 3.007 5.536 3.468 1.00 5.29 H new ATOM 0 HA LEU A 69 3.737 2.711 2.940 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.219 4.160 1.047 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.501 5.245 1.547 1.00 6.08 H new ATOM 0 HG LEU A 69 6.127 3.340 1.309 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.398 1.369 -0.026 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.529 1.476 1.523 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.725 1.973 0.015 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.247 3.423 -1.143 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.618 4.136 -1.196 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.955 5.027 -0.430 1.00 6.87 H new ATOM 1115 N VAL A 70 5.982 3.025 4.183 1.00 4.29 N ATOM 1116 CA VAL A 70 7.237 3.083 4.866 1.00 6.26 C ATOM 1117 C VAL A 70 8.161 2.197 4.103 1.00 9.22 C ATOM 1118 O VAL A 70 7.859 1.645 3.046 1.00 9.36 O ATOM 1119 CB VAL A 70 7.196 2.654 6.303 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.154 3.557 6.985 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.771 1.216 6.647 1.00 8.54 C ATOM 0 H VAL A 70 5.731 2.066 3.941 1.00 4.29 H new ATOM 0 HA VAL A 70 7.559 4.124 4.902 1.00 6.26 H new ATOM 0 HB VAL A 70 8.234 2.723 6.629 1.00 8.69 H new ATOM 0 HG11 VAL A 70 6.078 3.292 8.040 1.00 9.76 H new ATOM 0 HG12 VAL A 70 6.460 4.599 6.894 1.00 9.76 H new ATOM 0 HG13 VAL A 70 5.185 3.420 6.506 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.797 1.077 7.728 1.00 8.54 H new ATOM 0 HG22 VAL A 70 5.759 1.039 6.283 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.455 0.511 6.174 1.00 8.54 H new ATOM 1131 N LEU A 71 9.418 2.242 4.579 1.00 12.71 N ATOM 1132 CA LEU A 71 10.498 1.613 3.884 1.00 16.06 C ATOM 1133 C LEU A 71 10.675 0.151 4.106 1.00 18.09 C ATOM 1134 O LEU A 71 10.686 -0.333 5.237 1.00 19.26 O ATOM 1135 CB LEU A 71 11.836 2.327 4.142 1.00 17.10 C ATOM 1136 CG LEU A 71 12.863 2.041 3.032 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.528 2.662 1.666 1.00 19.57 C ATOM 1138 CD2 LEU A 71 14.229 2.645 3.396 1.00 17.51 C ATOM 0 H LEU A 71 9.686 2.713 5.443 1.00 12.71 H new ATOM 0 HA LEU A 71 10.195 1.714 2.842 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.666 3.401 4.212 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.240 2.005 5.102 1.00 17.10 H new ATOM 0 HG LEU A 71 12.859 0.954 2.955 1.00 19.37 H new ATOM 0 HD11 LEU A 71 13.308 2.406 0.949 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.571 2.275 1.315 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.467 3.746 1.764 1.00 19.57 H new ATOM 0 HD21 LEU A 71 14.944 2.434 2.601 1.00 17.51 H new ATOM 0 HD22 LEU A 71 14.129 3.724 3.517 1.00 17.51 H new ATOM 0 HD23 LEU A 71 14.584 2.206 4.329 1.00 17.51 H new ATOM 1150 N ARG A 72 10.758 -0.690 3.060 1.00 21.47 N ATOM 1151 CA ARG A 72 11.142 -2.066 3.130 1.00 25.83 C ATOM 1152 C ARG A 72 12.621 -2.149 2.971 1.00 27.74 C ATOM 1153 O ARG A 72 13.168 -1.656 1.986 1.00 30.65 O ATOM 1154 CB ARG A 72 10.387 -3.052 2.222 1.00 28.49 C ATOM 1155 CG ARG A 72 10.736 -4.541 2.294 1.00 31.79 C ATOM 1156 CD ARG A 72 9.909 -5.176 1.174 1.00 34.05 C ATOM 1157 NE ARG A 72 9.952 -6.649 1.394 1.00 35.08 N ATOM 1158 CZ ARG A 72 9.207 -7.517 0.649 1.00 34.67 C ATOM 1159 NH1 ARG A 72 8.589 -7.086 -0.490 1.00 35.02 N ATOM 1160 NH2 ARG A 72 9.064 -8.819 1.032 1.00 34.97 N ATOM 0 H ARG A 72 10.544 -0.391 2.109 1.00 21.47 H new ATOM 0 HA ARG A 72 10.834 -2.416 4.115 1.00 25.83 H new ATOM 0 HB2 ARG A 72 9.324 -2.952 2.440 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.533 -2.729 1.191 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.803 -4.707 2.145 1.00 31.79 H new ATOM 0 HG3 ARG A 72 10.481 -4.963 3.266 1.00 31.79 H new ATOM 0 HD2 ARG A 72 8.882 -4.811 1.196 1.00 34.05 H new ATOM 0 HD3 ARG A 72 10.318 -4.918 0.197 1.00 34.05 H new ATOM 0 HE ARG A 72 10.558 -7.021 2.125 1.00 35.08 H new ATOM 0 HH11 ARG A 72 8.684 -6.114 -0.785 1.00 35.02 H new ATOM 0 HH12 ARG A 72 8.033 -7.736 -1.046 1.00 35.02 H new ATOM 0 HH21 ARG A 72 9.516 -9.153 1.883 1.00 34.97 H new ATOM 0 HH22 ARG A 72 8.505 -9.458 0.467 1.00 34.97 H new ATOM 1174 N LEU A 73 13.338 -2.812 3.896 1.00 28.93 N ATOM 1175 CA LEU A 73 14.720 -3.174 3.840 1.00 30.76 C ATOM 1176 C LEU A 73 14.896 -4.533 3.254 1.00 32.18 C ATOM 1177 O LEU A 73 14.025 -5.401 3.232 1.00 32.31 O ATOM 1178 CB LEU A 73 15.384 -3.023 5.219 1.00 30.53 C ATOM 1179 CG LEU A 73 15.411 -1.587 5.771 1.00 30.16 C ATOM 1180 CD1 LEU A 73 15.538 -1.547 7.303 1.00 29.11 C ATOM 1181 CD2 LEU A 73 16.328 -0.618 5.007 1.00 29.57 C ATOM 0 H LEU A 73 12.906 -3.123 4.766 1.00 28.93 H new ATOM 0 HA LEU A 73 15.234 -2.483 3.171 1.00 30.76 H new ATOM 0 HB2 LEU A 73 14.859 -3.660 5.931 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.408 -3.392 5.156 1.00 30.53 H new ATOM 0 HG LEU A 73 14.424 -1.174 5.561 1.00 30.16 H new ATOM 0 HD11 LEU A 73 15.552 -0.510 7.640 1.00 29.11 H new ATOM 0 HD12 LEU A 73 14.689 -2.063 7.752 1.00 29.11 H new ATOM 0 HD13 LEU A 73 16.463 -2.039 7.604 1.00 29.11 H new ATOM 0 HD21 LEU A 73 16.281 0.368 5.469 1.00 29.57 H new ATOM 0 HD22 LEU A 73 17.354 -0.985 5.040 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.000 -0.549 3.970 1.00 29.57 H new ATOM 1193 N ARG A 74 16.058 -4.878 2.671 1.00 33.82 N ATOM 1194 CA ARG A 74 16.335 -6.093 1.971 1.00 35.33 C ATOM 1195 C ARG A 74 16.682 -7.129 2.984 1.00 36.22 C ATOM 1196 O ARG A 74 17.611 -6.913 3.761 1.00 36.70 O ATOM 1197 CB ARG A 74 17.205 -5.890 0.720 1.00 36.91 C ATOM 1198 CG ARG A 74 17.019 -7.054 -0.255 1.00 38.62 C ATOM 1199 CD ARG A 74 17.745 -7.009 -1.601 1.00 39.75 C ATOM 1200 NE ARG A 74 17.248 -5.813 -2.338 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.140 -5.749 -3.133 1.00 41.91 C ATOM 1202 NH1 ARG A 74 15.319 -6.821 -3.332 1.00 42.75 N ATOM 1203 NH2 ARG A 74 15.947 -4.611 -3.863 1.00 41.93 N ATOM 0 H ARG A 74 16.867 -4.257 2.692 1.00 33.82 H new ATOM 0 HA ARG A 74 15.465 -6.505 1.459 1.00 35.33 H new ATOM 0 HB2 ARG A 74 16.938 -4.953 0.232 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.254 -5.812 1.007 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.327 -7.966 0.256 1.00 38.62 H new ATOM 0 HG3 ARG A 74 15.952 -7.148 -0.458 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.823 -6.948 -1.453 1.00 39.75 H new ATOM 0 HD3 ARG A 74 17.553 -7.918 -2.171 1.00 39.75 H new ATOM 0 HE ARG A 74 17.791 -4.955 -2.238 1.00 41.13 H new ATOM 0 HH11 ARG A 74 15.524 -7.711 -2.879 1.00 42.75 H new ATOM 0 HH12 ARG A 74 14.500 -6.732 -3.934 1.00 42.75 H new ATOM 0 HH21 ARG A 74 16.619 -3.846 -3.803 1.00 41.93 H new ATOM 0 HH22 ARG A 74 15.131 -4.526 -4.469 1.00 41.93 H new ATOM 1217 N GLY A 75 15.841 -8.178 3.012 1.00 36.31 N ATOM 1218 CA GLY A 75 16.049 -9.400 3.726 1.00 36.07 C ATOM 1219 C GLY A 75 14.819 -10.191 4.012 1.00 36.16 C ATOM 1220 O GLY A 75 14.514 -10.549 5.148 1.00 36.26 O ATOM 0 H GLY A 75 14.958 -8.172 2.502 1.00 36.31 H new ATOM 0 HA2 GLY A 75 16.736 -10.023 3.153 1.00 36.07 H new ATOM 0 HA3 GLY A 75 16.540 -9.169 4.671 1.00 36.07 H new ATOM 1224 N GLY A 76 13.975 -10.446 2.996 1.00 36.05 N ATOM 1225 CA GLY A 76 12.770 -11.215 2.955 1.00 36.19 C ATOM 1226 C GLY A 76 11.713 -10.269 2.403 1.00 36.20 C ATOM 1227 O GLY A 76 10.620 -10.169 3.022 1.00 36.13 O ATOM 1228 OXT GLY A 76 11.909 -9.755 1.270 1.00 36.27 O ATOM 0 H GLY A 76 14.171 -10.054 2.075 1.00 36.05 H new ATOM 0 HA2 GLY A 76 12.884 -12.093 2.319 1.00 36.19 H new ATOM 0 HA3 GLY A 76 12.498 -11.574 3.948 1.00 36.19 H new TER 1232 GLY A 76