USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 LYS NZ :NH3+ 177:sc= 1.18 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 9:sc= 1.01 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -176:sc= 0 (180deg=-0.0124) USER MOD Single : A 1 MET N :NH3+ -162:sc= 0.839 (180deg=0.74) USER MOD Single : A 2 GLN :FLIP amide:sc= 0.524 F(o=-0.0026,f=0.52) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=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= -0.323 X(o=-0.32,f=-0.034) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 1.23 (180deg=1.11) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.073) 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= 0.857 K(o=0.86,f=-2.2) USER MOD Single : A 48 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.133) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 55 THR OG1 : rot -71:sc= 1.26 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 70:sc= 0.172 USER MOD Single : A 60 ASN : amide:sc=-0.00798 X(o=-0.008,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 172:sc=-0.00902 (180deg=-0.132) USER MOD Single : A 65 SER OG : rot 67:sc= 1.31 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.988 -7.009 -4.440 1.00 9.67 N ATOM 2 CA MET A 1 11.629 -6.999 -2.990 1.00 10.38 C ATOM 3 C MET A 1 10.252 -7.465 -2.654 1.00 9.62 C ATOM 4 O MET A 1 9.300 -6.918 -3.124 1.00 9.62 O ATOM 5 CB MET A 1 11.943 -5.577 -2.521 1.00 13.77 C ATOM 6 CG MET A 1 11.991 -5.464 -1.012 1.00 16.29 C ATOM 7 SD MET A 1 12.461 -3.754 -0.463 1.00 17.17 S ATOM 8 CE MET A 1 10.790 -3.094 -0.405 1.00 16.11 C ATOM 0 H1 MET A 1 13.022 -6.968 -4.542 1.00 9.67 H new ATOM 0 H2 MET A 1 11.631 -7.881 -4.880 1.00 9.67 H new ATOM 0 H3 MET A 1 11.561 -6.185 -4.909 1.00 9.67 H new ATOM 0 HA MET A 1 12.213 -7.746 -2.453 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.901 -5.263 -2.937 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.188 -4.894 -2.910 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.017 -5.724 -0.597 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.709 -6.183 -0.616 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.826 -2.032 -0.161 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.313 -3.227 -1.376 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.216 -3.622 0.357 1.00 16.11 H new ATOM 20 N GLN A 2 10.130 -8.423 -1.768 1.00 9.27 N ATOM 21 CA GLN A 2 8.805 -8.772 -1.219 1.00 9.07 C ATOM 22 C GLN A 2 8.419 -7.838 -0.007 1.00 8.72 C ATOM 23 O GLN A 2 9.200 -7.485 0.872 1.00 8.22 O ATOM 24 CB GLN A 2 8.850 -10.190 -0.738 1.00 14.46 C ATOM 25 CG GLN A 2 7.438 -10.850 -0.609 1.00 17.01 C ATOM 26 CD GLN A 2 7.606 -12.437 -0.505 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.005 -13.035 -1.602 1.00 21.89 O flip ATOM 28 NE2 GLN A 2 7.310 -13.027 0.545 1.00 19.49 N flip ATOM 0 H GLN A 2 10.906 -8.977 -1.405 1.00 9.27 H new ATOM 0 HA GLN A 2 8.059 -8.643 -2.003 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.456 -10.780 -1.426 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.347 -10.221 0.232 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.924 -10.468 0.273 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.823 -10.593 -1.472 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.007 -12.495 1.361 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.370 -14.044 0.593 1.00 19.49 H new ATOM 37 N ILE A 3 7.106 -7.598 0.088 1.00 5.87 N ATOM 38 CA ILE A 3 6.449 -7.004 1.237 1.00 5.07 C ATOM 39 C ILE A 3 5.128 -7.693 1.455 1.00 4.01 C ATOM 40 O ILE A 3 4.498 -8.305 0.569 1.00 4.61 O ATOM 41 CB ILE A 3 6.283 -5.530 1.240 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.742 -5.010 -0.111 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.653 -4.749 1.479 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.409 -3.521 -0.155 1.00 10.83 C ATOM 0 H ILE A 3 6.457 -7.824 -0.665 1.00 5.87 H new ATOM 0 HA ILE A 3 7.138 -7.167 2.066 1.00 5.07 H new ATOM 0 HB ILE A 3 5.585 -5.342 2.056 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.480 -5.223 -0.884 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.844 -5.573 -0.364 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.466 -3.675 1.470 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.072 -5.037 2.443 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.358 -5.001 0.687 1.00 5.58 H new ATOM 0 HD11 ILE A 3 5.038 -3.260 -1.146 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.645 -3.297 0.589 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.306 -2.941 0.061 1.00 10.83 H new ATOM 56 N PHE A 4 4.671 -7.596 2.692 1.00 4.55 N ATOM 57 CA PHE A 4 3.391 -7.969 3.082 1.00 4.68 C ATOM 58 C PHE A 4 2.511 -6.730 3.274 1.00 5.30 C ATOM 59 O PHE A 4 2.998 -5.602 3.504 1.00 5.58 O ATOM 60 CB PHE A 4 3.424 -8.781 4.385 1.00 4.83 C ATOM 61 CG PHE A 4 4.418 -9.977 4.058 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.958 -11.046 3.249 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.676 -10.071 4.639 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.872 -12.089 2.899 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.499 -11.229 4.484 1.00 10.61 C ATOM 66 CZ PHE A 4 6.126 -12.174 3.542 1.00 8.90 C ATOM 0 H PHE A 4 5.236 -7.234 3.460 1.00 4.55 H new ATOM 0 HA PHE A 4 2.972 -8.593 2.293 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.781 -8.181 5.222 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.433 -9.146 4.655 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.935 -11.073 2.903 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.044 -9.243 5.226 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.603 -12.812 2.143 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.387 -11.364 5.084 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.800 -12.982 3.298 1.00 8.90 H new ATOM 76 N VAL A 5 1.123 -6.940 3.119 1.00 4.44 N ATOM 77 CA VAL A 5 0.095 -5.997 3.515 1.00 3.87 C ATOM 78 C VAL A 5 -0.853 -6.722 4.467 1.00 4.93 C ATOM 79 O VAL A 5 -1.229 -7.882 4.258 1.00 6.84 O ATOM 80 CB VAL A 5 -0.595 -5.350 2.296 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.469 -4.170 2.672 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.398 -5.047 1.189 1.00 9.13 C ATOM 0 H VAL A 5 0.743 -7.792 2.707 1.00 4.44 H new ATOM 0 HA VAL A 5 0.527 -5.148 4.044 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.287 -6.087 1.889 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.928 -3.756 1.774 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.249 -4.499 3.359 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.860 -3.405 3.154 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.124 -4.592 0.347 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.158 -4.359 1.560 1.00 9.13 H new ATOM 0 HG23 VAL A 5 0.874 -5.972 0.864 1.00 9.13 H new ATOM 92 N LYS A 6 -1.161 -6.042 5.579 1.00 6.04 N ATOM 93 CA LYS A 6 -2.148 -6.572 6.552 1.00 6.12 C ATOM 94 C LYS A 6 -3.458 -5.853 6.485 1.00 6.57 C ATOM 95 O LYS A 6 -3.553 -4.628 6.368 1.00 5.76 O ATOM 96 CB LYS A 6 -1.578 -6.493 7.958 1.00 7.45 C ATOM 97 CG LYS A 6 -1.670 -7.825 8.784 1.00 11.12 C ATOM 98 CD LYS A 6 -0.854 -8.949 8.195 1.00 14.54 C ATOM 99 CE LYS A 6 -0.795 -10.174 9.001 1.00 18.84 C ATOM 100 NZ LYS A 6 0.261 -11.142 8.500 1.00 20.55 N ATOM 0 H LYS A 6 -0.755 -5.141 5.832 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.340 -7.612 6.289 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.532 -6.194 7.894 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.102 -5.708 8.503 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.334 -7.636 9.803 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.713 -8.136 8.845 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.263 -9.198 7.216 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.163 -8.591 8.034 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -0.584 -9.914 10.038 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.769 -10.663 8.987 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.301 -11.969 9.130 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.019 -11.451 7.537 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.188 -10.670 8.490 1.00 20.55 H new ATOM 114 N THR A 7 -4.609 -6.607 6.546 1.00 7.41 N ATOM 115 CA THR A 7 -5.915 -5.995 6.282 1.00 7.48 C ATOM 116 C THR A 7 -6.691 -6.001 7.574 1.00 8.75 C ATOM 117 O THR A 7 -6.229 -6.660 8.586 1.00 8.58 O ATOM 118 CB THR A 7 -6.699 -6.601 5.065 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.885 -7.995 5.344 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.810 -6.486 3.810 1.00 9.17 C ATOM 0 H THR A 7 -4.637 -7.602 6.769 1.00 7.41 H new ATOM 0 HA THR A 7 -5.758 -4.969 5.949 1.00 7.48 H new ATOM 0 HB THR A 7 -7.648 -6.088 4.908 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.375 -8.414 4.606 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.337 -6.902 2.951 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.581 -5.437 3.621 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.883 -7.037 3.969 1.00 9.17 H new ATOM 128 N LEU A 8 -7.906 -5.338 7.622 1.00 9.84 N ATOM 129 CA LEU A 8 -8.571 -5.249 8.934 1.00 14.15 C ATOM 130 C LEU A 8 -8.919 -6.556 9.554 1.00 17.37 C ATOM 131 O LEU A 8 -9.009 -6.722 10.767 1.00 17.01 O ATOM 132 CB LEU A 8 -9.923 -4.509 8.748 1.00 16.63 C ATOM 133 CG LEU A 8 -10.568 -4.103 10.023 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.743 -3.052 10.787 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.913 -3.451 9.798 1.00 18.59 C ATOM 0 H LEU A 8 -8.388 -4.903 6.835 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.856 -4.743 9.583 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.759 -3.622 8.137 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.606 -5.155 8.196 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.657 -5.031 10.587 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.257 -2.788 11.712 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.760 -3.461 11.022 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.627 -2.161 10.169 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.347 -3.171 10.758 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.787 -2.560 9.183 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.576 -4.151 9.290 1.00 18.59 H new ATOM 147 N THR A 9 -9.226 -7.564 8.726 1.00 18.33 N ATOM 148 CA THR A 9 -9.477 -8.911 9.120 1.00 19.24 C ATOM 149 C THR A 9 -8.214 -9.776 9.330 1.00 19.48 C ATOM 150 O THR A 9 -8.264 -10.965 9.653 1.00 23.14 O ATOM 151 CB THR A 9 -10.369 -9.681 8.158 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.909 -9.717 6.816 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.681 -8.887 8.119 1.00 19.70 C ATOM 0 H THR A 9 -9.304 -7.430 7.718 1.00 18.33 H new ATOM 0 HA THR A 9 -9.980 -8.761 10.075 1.00 19.24 H new ATOM 0 HB THR A 9 -10.426 -10.712 8.508 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.538 -10.231 6.268 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.383 -9.377 7.445 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.110 -8.843 9.120 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.484 -7.875 7.765 1.00 19.70 H new ATOM 161 N GLY A 10 -6.997 -9.230 9.227 1.00 19.43 N ATOM 162 CA GLY A 10 -5.727 -9.932 9.688 1.00 18.74 C ATOM 163 C GLY A 10 -5.224 -10.877 8.684 1.00 17.62 C ATOM 164 O GLY A 10 -4.239 -11.566 8.931 1.00 19.74 O ATOM 0 H GLY A 10 -6.833 -8.304 8.832 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.959 -9.188 9.902 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.924 -10.464 10.619 1.00 18.74 H new ATOM 168 N LYS A 11 -5.783 -10.861 7.467 1.00 13.56 N ATOM 169 CA LYS A 11 -5.236 -11.615 6.293 1.00 11.91 C ATOM 170 C LYS A 11 -3.990 -10.871 5.690 1.00 10.18 C ATOM 171 O LYS A 11 -3.730 -9.707 5.920 1.00 9.10 O ATOM 172 CB LYS A 11 -6.320 -11.668 5.221 1.00 13.43 C ATOM 173 CG LYS A 11 -7.421 -12.687 5.449 1.00 16.69 C ATOM 174 CD LYS A 11 -8.498 -12.841 4.326 1.00 17.92 C ATOM 175 CE LYS A 11 -7.996 -13.120 2.917 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.054 -14.289 2.855 1.00 21.93 N ATOM 0 H LYS A 11 -6.627 -10.330 7.251 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.937 -12.613 6.614 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -6.775 -10.681 5.141 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -5.847 -11.880 4.262 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -6.954 -13.660 5.604 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -7.934 -12.428 6.375 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -9.171 -13.650 4.611 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -9.091 -11.927 4.299 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.848 -13.311 2.264 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.492 -12.233 2.533 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.744 -14.433 1.873 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -6.226 -14.100 3.455 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.539 -15.144 3.194 1.00 21.93 H new ATOM 190 N THR A 12 -3.247 -11.613 4.902 1.00 9.63 N ATOM 191 CA THR A 12 -1.956 -11.227 4.356 1.00 9.85 C ATOM 192 C THR A 12 -2.163 -11.141 2.861 1.00 11.66 C ATOM 193 O THR A 12 -2.620 -12.040 2.133 1.00 12.33 O ATOM 194 CB THR A 12 -0.758 -12.110 4.699 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.652 -12.212 6.117 1.00 10.91 O ATOM 196 CG2 THR A 12 0.585 -11.675 4.036 1.00 9.63 C ATOM 0 H THR A 12 -3.535 -12.546 4.608 1.00 9.63 H new ATOM 0 HA THR A 12 -1.668 -10.285 4.822 1.00 9.85 H new ATOM 0 HB THR A 12 -0.947 -13.093 4.267 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.445 -11.815 6.534 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.378 -12.360 4.337 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.479 -11.697 2.951 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.838 -10.664 4.356 1.00 9.63 H new ATOM 204 N ILE A 13 -1.711 -10.018 2.278 1.00 10.42 N ATOM 205 CA ILE A 13 -1.470 -9.884 0.887 1.00 11.84 C ATOM 206 C ILE A 13 0.085 -10.030 0.672 1.00 10.55 C ATOM 207 O ILE A 13 0.851 -9.396 1.422 1.00 11.92 O ATOM 208 CB ILE A 13 -1.917 -8.557 0.310 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.261 -8.121 0.893 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.990 -8.687 -1.235 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.745 -6.766 0.342 1.00 16.46 C ATOM 0 H ILE A 13 -1.506 -9.169 2.805 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.049 -10.650 0.372 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.195 -7.785 0.577 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.009 -8.883 0.676 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.177 -8.057 1.978 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.311 -7.738 -1.665 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.006 -8.948 -1.625 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.704 -9.466 -1.501 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.704 -6.511 0.794 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.014 -5.994 0.582 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.860 -6.833 -0.740 1.00 16.46 H new ATOM 223 N THR A 14 0.552 -10.667 -0.332 1.00 9.39 N ATOM 224 CA THR A 14 1.983 -10.760 -0.689 1.00 9.63 C ATOM 225 C THR A 14 2.179 -9.935 -1.924 1.00 11.20 C ATOM 226 O THR A 14 1.424 -10.003 -2.856 1.00 11.63 O ATOM 227 CB THR A 14 2.537 -12.184 -0.884 1.00 10.38 C ATOM 228 OG1 THR A 14 2.218 -13.012 0.217 1.00 16.30 O ATOM 229 CG2 THR A 14 4.050 -12.260 -1.126 1.00 11.66 C ATOM 0 H THR A 14 -0.050 -11.174 -0.981 1.00 9.39 H new ATOM 0 HA THR A 14 2.555 -10.388 0.161 1.00 9.63 H new ATOM 0 HB THR A 14 2.049 -12.536 -1.793 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.580 -13.910 0.067 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.347 -13.301 -1.252 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.303 -11.700 -2.026 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.577 -11.833 -0.273 1.00 11.66 H new ATOM 237 N LEU A 15 3.202 -8.981 -1.923 1.00 8.29 N ATOM 238 CA LEU A 15 3.539 -8.230 -3.175 1.00 9.03 C ATOM 239 C LEU A 15 5.031 -8.341 -3.370 1.00 8.59 C ATOM 240 O LEU A 15 5.826 -8.283 -2.414 1.00 7.79 O ATOM 241 CB LEU A 15 3.257 -6.776 -2.818 1.00 11.08 C ATOM 242 CG LEU A 15 1.777 -6.423 -2.486 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.636 -4.919 -1.995 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.786 -6.674 -3.629 1.00 15.27 C ATOM 0 H LEU A 15 3.767 -8.738 -1.109 1.00 8.29 H new ATOM 0 HA LEU A 15 2.999 -8.584 -4.053 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.874 -6.508 -1.960 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.580 -6.150 -3.650 1.00 11.08 H new ATOM 0 HG LEU A 15 1.511 -7.111 -1.683 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.591 -4.706 -1.772 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.236 -4.772 -1.097 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.984 -4.246 -2.779 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.218 -6.400 -3.306 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.067 -6.072 -4.493 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.804 -7.729 -3.901 1.00 15.27 H new ATOM 256 N GLU A 16 5.403 -8.496 -4.721 1.00 11.04 N ATOM 257 CA GLU A 16 6.715 -8.332 -5.284 1.00 11.50 C ATOM 258 C GLU A 16 6.911 -6.967 -5.821 1.00 10.13 C ATOM 259 O GLU A 16 6.213 -6.538 -6.747 1.00 9.83 O ATOM 260 CB GLU A 16 7.055 -9.394 -6.352 1.00 17.22 C ATOM 261 CG GLU A 16 8.261 -9.182 -7.335 1.00 23.33 C ATOM 262 CD GLU A 16 9.586 -9.208 -6.599 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.937 -10.290 -5.982 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.244 -8.116 -6.566 1.00 28.90 O ATOM 0 H GLU A 16 4.716 -8.752 -5.430 1.00 11.04 H new ATOM 0 HA GLU A 16 7.412 -8.482 -4.459 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.230 -10.333 -5.827 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.163 -9.532 -6.963 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.252 -9.960 -8.098 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.148 -8.229 -7.851 1.00 23.33 H new ATOM 271 N VAL A 17 7.782 -6.144 -5.211 1.00 8.99 N ATOM 272 CA VAL A 17 7.792 -4.670 -5.546 1.00 8.85 C ATOM 273 C VAL A 17 9.256 -4.243 -5.573 1.00 8.04 C ATOM 274 O VAL A 17 10.090 -4.920 -4.987 1.00 8.99 O ATOM 275 CB VAL A 17 7.021 -3.833 -4.539 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.511 -4.111 -4.696 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.467 -4.082 -3.071 1.00 10.54 C ATOM 0 H VAL A 17 8.466 -6.435 -4.513 1.00 8.99 H new ATOM 0 HA VAL A 17 7.299 -4.510 -6.505 1.00 8.85 H new ATOM 0 HB VAL A 17 7.237 -2.786 -4.751 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.954 -3.512 -3.975 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.196 -3.849 -5.706 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.315 -5.168 -4.518 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.879 -3.455 -2.401 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.312 -5.130 -2.816 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.523 -3.836 -2.965 1.00 10.54 H new ATOM 287 N GLU A 18 9.618 -3.065 -6.162 1.00 7.29 N ATOM 288 CA GLU A 18 10.920 -2.434 -5.971 1.00 7.08 C ATOM 289 C GLU A 18 10.795 -1.433 -4.922 1.00 6.45 C ATOM 290 O GLU A 18 9.759 -0.779 -4.908 1.00 5.28 O ATOM 291 CB GLU A 18 11.455 -1.756 -7.223 1.00 10.28 C ATOM 292 CG GLU A 18 11.728 -2.835 -8.331 1.00 12.65 C ATOM 293 CD GLU A 18 12.562 -4.017 -7.911 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.761 -3.859 -7.512 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.032 -5.150 -7.934 1.00 18.17 O ATOM 0 H GLU A 18 8.999 -2.541 -6.781 1.00 7.29 H new ATOM 0 HA GLU A 18 11.625 -3.223 -5.709 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.736 -1.021 -7.586 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.374 -1.217 -6.992 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.769 -3.203 -8.695 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.222 -2.347 -9.171 1.00 12.65 H new ATOM 302 N PRO A 19 11.856 -1.057 -4.077 1.00 7.24 N ATOM 303 CA PRO A 19 12.079 0.251 -3.359 1.00 7.07 C ATOM 304 C PRO A 19 11.661 1.481 -4.120 1.00 6.65 C ATOM 305 O PRO A 19 11.079 2.418 -3.554 1.00 6.37 O ATOM 306 CB PRO A 19 13.559 0.297 -3.034 1.00 7.61 C ATOM 307 CG PRO A 19 13.880 -1.147 -2.799 1.00 8.16 C ATOM 308 CD PRO A 19 13.074 -1.849 -3.905 1.00 7.49 C ATOM 0 HA PRO A 19 11.443 0.274 -2.474 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.143 0.715 -3.854 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.763 0.907 -2.154 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.948 -1.345 -2.887 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.576 -1.474 -1.805 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.643 -1.896 -4.833 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.836 -2.875 -3.624 1.00 7.49 H new ATOM 316 N SER A 20 11.775 1.408 -5.449 1.00 6.80 N ATOM 317 CA SER A 20 11.513 2.493 -6.402 1.00 6.28 C ATOM 318 C SER A 20 10.126 2.288 -7.041 1.00 8.45 C ATOM 319 O SER A 20 9.787 3.058 -7.966 1.00 7.26 O ATOM 320 CB SER A 20 12.558 2.524 -7.611 1.00 8.57 C ATOM 321 OG SER A 20 12.660 1.227 -8.215 1.00 11.13 O ATOM 0 H SER A 20 12.067 0.548 -5.914 1.00 6.80 H new ATOM 0 HA SER A 20 11.587 3.421 -5.834 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.242 3.255 -8.355 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.535 2.841 -7.248 1.00 8.57 H new ATOM 0 HG SER A 20 13.302 1.260 -8.955 1.00 11.13 H new ATOM 327 N ASP A 21 9.272 1.286 -6.716 1.00 7.50 N ATOM 328 CA ASP A 21 7.852 1.466 -7.122 1.00 7.70 C ATOM 329 C ASP A 21 7.193 2.518 -6.244 1.00 7.08 C ATOM 330 O ASP A 21 7.425 2.683 -5.062 1.00 8.11 O ATOM 331 CB ASP A 21 7.059 0.152 -7.120 1.00 11.00 C ATOM 332 CG ASP A 21 7.572 -0.864 -8.082 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.867 -0.516 -9.251 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.553 -2.052 -7.772 1.00 18.03 O ATOM 0 H ASP A 21 9.505 0.424 -6.223 1.00 7.50 H new ATOM 0 HA ASP A 21 7.847 1.812 -8.156 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.078 -0.271 -6.116 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.017 0.368 -7.356 1.00 11.00 H new ATOM 339 N THR A 22 6.329 3.414 -6.798 1.00 5.37 N ATOM 340 CA THR A 22 5.500 4.424 -6.093 1.00 6.01 C ATOM 341 C THR A 22 4.301 3.816 -5.439 1.00 8.01 C ATOM 342 O THR A 22 3.734 2.813 -5.779 1.00 8.11 O ATOM 343 CB THR A 22 4.975 5.578 -6.976 1.00 8.92 C ATOM 344 OG1 THR A 22 4.122 5.078 -8.003 1.00 10.22 O ATOM 345 CG2 THR A 22 6.118 6.283 -7.663 1.00 9.65 C ATOM 0 H THR A 22 6.187 3.450 -7.807 1.00 5.37 H new ATOM 0 HA THR A 22 6.199 4.832 -5.363 1.00 6.01 H new ATOM 0 HB THR A 22 4.434 6.261 -6.321 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.798 5.823 -8.551 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.728 7.092 -8.280 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.796 6.692 -6.914 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.657 5.575 -8.292 1.00 9.65 H new ATOM 353 N ILE A 23 3.757 4.510 -4.452 1.00 8.32 N ATOM 354 CA ILE A 23 2.509 4.145 -3.833 1.00 9.92 C ATOM 355 C ILE A 23 1.346 4.049 -4.733 1.00 10.01 C ATOM 356 O ILE A 23 0.535 3.145 -4.554 1.00 8.71 O ATOM 357 CB ILE A 23 2.177 5.084 -2.611 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.392 5.550 -1.761 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.148 4.387 -1.711 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.158 4.442 -1.099 1.00 12.30 C ATOM 0 H ILE A 23 4.181 5.351 -4.059 1.00 8.32 H new ATOM 0 HA ILE A 23 2.682 3.126 -3.488 1.00 9.92 H new ATOM 0 HB ILE A 23 1.784 6.001 -3.049 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.072 6.111 -2.402 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.038 6.238 -0.993 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.912 5.029 -0.863 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.240 4.191 -2.281 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.560 3.445 -1.349 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.986 4.862 -0.529 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.497 3.893 -0.428 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.548 3.764 -1.859 1.00 12.30 H new ATOM 372 N GLU A 24 1.055 4.890 -5.743 1.00 9.54 N ATOM 373 CA GLU A 24 -0.057 4.723 -6.743 1.00 11.81 C ATOM 374 C GLU A 24 0.136 3.368 -7.506 1.00 11.14 C ATOM 375 O GLU A 24 -0.805 2.571 -7.704 1.00 10.62 O ATOM 376 CB GLU A 24 -0.236 5.954 -7.667 1.00 19.24 C ATOM 377 CG GLU A 24 -1.475 5.933 -8.610 1.00 27.76 C ATOM 378 CD GLU A 24 -1.336 7.050 -9.559 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.347 7.038 -10.393 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.221 7.909 -9.500 1.00 34.80 O ATOM 0 H GLU A 24 1.597 5.739 -5.905 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.007 4.671 -6.210 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.296 6.845 -7.042 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.659 6.055 -8.280 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.534 4.984 -9.143 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.395 6.033 -8.034 1.00 27.76 H new ATOM 387 N ASN A 25 1.393 3.084 -7.888 1.00 9.43 N ATOM 388 CA ASN A 25 1.801 1.813 -8.609 1.00 10.96 C ATOM 389 C ASN A 25 1.506 0.611 -7.739 1.00 9.68 C ATOM 390 O ASN A 25 0.953 -0.405 -8.149 1.00 9.33 O ATOM 391 CB ASN A 25 3.302 1.808 -9.029 1.00 16.78 C ATOM 392 CG ASN A 25 3.594 0.784 -10.123 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.416 -0.101 -10.041 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.776 0.759 -11.197 1.00 24.70 N ATOM 0 H ASN A 25 2.175 3.716 -7.716 1.00 9.43 H new ATOM 0 HA ASN A 25 1.215 1.766 -9.527 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.582 2.801 -9.380 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.920 1.592 -8.158 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.868 0.017 -11.891 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.066 1.482 -11.314 1.00 24.70 H new ATOM 401 N VAL A 26 1.810 0.691 -6.431 1.00 6.52 N ATOM 402 CA VAL A 26 1.476 -0.264 -5.400 1.00 5.53 C ATOM 403 C VAL A 26 -0.022 -0.490 -5.252 1.00 4.42 C ATOM 404 O VAL A 26 -0.559 -1.612 -5.367 1.00 3.40 O ATOM 405 CB VAL A 26 2.162 0.113 -4.130 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.908 -1.098 -3.185 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.658 0.267 -4.286 1.00 8.12 C ATOM 0 H VAL A 26 2.331 1.485 -6.058 1.00 6.52 H new ATOM 0 HA VAL A 26 1.851 -1.243 -5.700 1.00 5.53 H new ATOM 0 HB VAL A 26 1.784 1.071 -3.772 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.378 -0.911 -2.220 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.835 -1.232 -3.046 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.332 -2.000 -3.627 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.097 0.542 -3.327 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.087 -0.676 -4.625 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.869 1.046 -5.018 1.00 8.12 H new ATOM 417 N LYS A 27 -0.794 0.591 -5.133 1.00 2.64 N ATOM 418 CA LYS A 27 -2.234 0.409 -5.130 1.00 4.14 C ATOM 419 C LYS A 27 -2.843 -0.229 -6.395 1.00 5.58 C ATOM 420 O LYS A 27 -3.759 -1.060 -6.267 1.00 4.11 O ATOM 421 CB LYS A 27 -2.998 1.749 -4.904 1.00 3.97 C ATOM 422 CG LYS A 27 -2.589 2.329 -3.496 1.00 7.45 C ATOM 423 CD LYS A 27 -3.247 3.719 -3.088 1.00 9.02 C ATOM 424 CE LYS A 27 -2.806 4.914 -4.026 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.527 6.117 -3.638 1.00 15.47 N ATOM 0 H LYS A 27 -0.464 1.552 -5.042 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.365 -0.289 -4.303 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.754 2.461 -5.692 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.074 1.583 -4.947 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.846 1.592 -2.735 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.505 2.444 -3.475 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.332 3.623 -3.118 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.976 3.954 -2.059 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.731 5.078 -3.946 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.014 4.671 -5.068 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.145 6.933 -4.157 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.536 6.005 -3.863 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.415 6.274 -2.616 1.00 15.47 H new ATOM 439 N ALA A 28 -2.310 0.026 -7.628 1.00 6.61 N ATOM 440 CA ALA A 28 -2.544 -0.797 -8.853 1.00 7.74 C ATOM 441 C ALA A 28 -2.298 -2.284 -8.735 1.00 9.17 C ATOM 442 O ALA A 28 -3.034 -3.124 -9.297 1.00 11.45 O ATOM 443 CB ALA A 28 -1.949 -0.198 -10.117 1.00 7.68 C ATOM 0 H ALA A 28 -1.696 0.822 -7.799 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.628 -0.738 -8.954 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.160 -0.852 -10.963 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.390 0.783 -10.297 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.870 -0.095 -9.998 1.00 7.68 H new ATOM 449 N LYS A 29 -1.233 -2.661 -8.048 1.00 8.96 N ATOM 450 CA LYS A 29 -0.933 -4.060 -7.761 1.00 7.90 C ATOM 451 C LYS A 29 -1.946 -4.643 -6.756 1.00 6.92 C ATOM 452 O LYS A 29 -2.362 -5.787 -6.860 1.00 6.87 O ATOM 453 CB LYS A 29 0.517 -4.171 -7.209 1.00 10.28 C ATOM 454 CG LYS A 29 1.574 -3.617 -8.089 1.00 14.94 C ATOM 455 CD LYS A 29 2.965 -3.930 -7.493 1.00 19.69 C ATOM 456 CE LYS A 29 4.120 -3.194 -8.212 1.00 22.63 C ATOM 457 NZ LYS A 29 4.340 -3.668 -9.554 1.00 24.98 N ATOM 0 H LYS A 29 -0.548 -2.006 -7.671 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.012 -4.638 -8.681 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.562 -3.659 -6.248 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.737 -5.222 -7.021 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.491 -4.046 -9.088 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.446 -2.540 -8.193 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.970 -3.656 -6.438 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.141 -5.005 -7.544 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.901 -2.127 -8.241 1.00 22.63 H new ATOM 0 HE3 LYS A 29 5.036 -3.316 -7.635 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.125 -3.139 -9.985 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.577 -4.680 -9.530 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.477 -3.528 -10.118 1.00 24.98 H new ATOM 471 N ILE A 30 -2.350 -3.837 -5.774 1.00 4.57 N ATOM 472 CA ILE A 30 -3.282 -4.295 -4.754 1.00 5.58 C ATOM 473 C ILE A 30 -4.709 -4.494 -5.315 1.00 7.26 C ATOM 474 O ILE A 30 -5.467 -5.397 -4.885 1.00 9.46 O ATOM 475 CB ILE A 30 -3.332 -3.421 -3.512 1.00 5.36 C ATOM 476 CG1 ILE A 30 -1.939 -3.533 -2.808 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.490 -3.810 -2.498 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.759 -2.816 -1.504 1.00 2.00 C ATOM 0 H ILE A 30 -2.046 -2.869 -5.667 1.00 4.57 H new ATOM 0 HA ILE A 30 -2.882 -5.260 -4.442 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.554 -2.400 -3.823 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.731 -4.590 -2.641 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.182 -3.165 -3.501 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.460 -3.141 -1.638 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.455 -3.718 -2.996 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.350 -4.838 -2.163 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -0.747 -2.982 -1.134 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -1.921 -1.748 -1.651 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.478 -3.195 -0.778 1.00 2.00 H new ATOM 490 N GLN A 31 -5.155 -3.691 -6.359 1.00 7.06 N ATOM 491 CA GLN A 31 -6.478 -3.800 -6.892 1.00 8.67 C ATOM 492 C GLN A 31 -6.885 -5.215 -7.317 1.00 10.90 C ATOM 493 O GLN A 31 -7.968 -5.727 -6.963 1.00 9.63 O ATOM 494 CB GLN A 31 -6.533 -2.874 -8.077 1.00 9.12 C ATOM 495 CG GLN A 31 -7.890 -2.872 -8.885 1.00 10.76 C ATOM 496 CD GLN A 31 -7.959 -1.716 -9.845 1.00 13.78 C ATOM 497 OE1 GLN A 31 -8.936 -0.923 -9.749 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.905 -1.532 -10.683 1.00 14.76 N ATOM 0 H GLN A 31 -4.580 -2.980 -6.811 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.185 -3.537 -6.106 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.337 -1.859 -7.731 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.726 -3.140 -8.760 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.989 -3.808 -9.434 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.728 -2.820 -8.190 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.148 -2.215 -10.708 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.871 -0.710 -11.287 1.00 14.76 H new ATOM 507 N ASP A 32 -5.986 -5.968 -8.008 1.00 10.93 N ATOM 508 CA ASP A 32 -6.118 -7.392 -8.445 1.00 14.01 C ATOM 509 C ASP A 32 -6.188 -8.347 -7.257 1.00 14.04 C ATOM 510 O ASP A 32 -6.962 -9.270 -7.169 1.00 13.39 O ATOM 511 CB ASP A 32 -4.956 -7.779 -9.398 1.00 18.01 C ATOM 512 CG ASP A 32 -5.210 -7.139 -10.810 1.00 24.33 C ATOM 513 OD1 ASP A 32 -6.230 -7.491 -11.453 1.00 26.29 O ATOM 514 OD2 ASP A 32 -4.392 -6.295 -11.251 1.00 25.17 O ATOM 0 H ASP A 32 -5.090 -5.574 -8.295 1.00 10.93 H new ATOM 0 HA ASP A 32 -7.059 -7.484 -8.988 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -4.006 -7.430 -8.993 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.886 -8.863 -9.484 1.00 18.01 H new ATOM 519 N LYS A 33 -5.455 -8.082 -6.238 1.00 14.22 N ATOM 520 CA LYS A 33 -5.505 -8.842 -4.973 1.00 14.00 C ATOM 521 C LYS A 33 -6.793 -8.564 -4.057 1.00 12.37 C ATOM 522 O LYS A 33 -7.210 -9.433 -3.322 1.00 12.17 O ATOM 523 CB LYS A 33 -4.265 -8.480 -4.049 1.00 18.62 C ATOM 524 CG LYS A 33 -2.816 -8.651 -4.578 1.00 24.00 C ATOM 525 CD LYS A 33 -2.411 -10.054 -5.074 1.00 27.61 C ATOM 526 CE LYS A 33 -1.102 -10.017 -5.934 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.837 -11.375 -6.428 1.00 30.06 N ATOM 0 H LYS A 33 -4.777 -7.320 -6.227 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.519 -9.879 -5.308 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.378 -7.438 -3.751 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.351 -9.081 -3.144 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.670 -7.947 -5.397 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.129 -8.362 -3.783 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.264 -10.713 -4.218 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.222 -10.477 -5.666 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.215 -9.325 -6.768 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.264 -9.660 -5.335 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.030 -11.372 -7.003 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.716 -12.020 -5.621 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.637 -11.695 -7.010 1.00 30.06 H new ATOM 541 N GLU A 34 -7.408 -7.369 -4.122 1.00 10.11 N ATOM 542 CA GLU A 34 -8.411 -7.072 -3.103 1.00 10.07 C ATOM 543 C GLU A 34 -9.829 -6.740 -3.718 1.00 9.32 C ATOM 544 O GLU A 34 -10.831 -6.866 -3.029 1.00 11.61 O ATOM 545 CB GLU A 34 -7.959 -5.861 -2.247 1.00 14.77 C ATOM 546 CG GLU A 34 -6.799 -6.272 -1.296 1.00 18.75 C ATOM 547 CD GLU A 34 -7.319 -7.004 -0.020 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.243 -6.555 0.692 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.772 -8.104 0.311 1.00 25.19 O ATOM 0 H GLU A 34 -7.241 -6.644 -4.819 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.504 -7.971 -2.493 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.634 -5.049 -2.897 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.800 -5.486 -1.664 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.106 -6.922 -1.830 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.240 -5.384 -1.002 1.00 18.75 H new ATOM 556 N GLY A 35 -9.848 -6.311 -4.992 1.00 7.22 N ATOM 557 CA GLY A 35 -10.976 -5.776 -5.697 1.00 6.29 C ATOM 558 C GLY A 35 -11.296 -4.350 -5.315 1.00 6.93 C ATOM 559 O GLY A 35 -12.372 -3.842 -5.643 1.00 7.41 O ATOM 0 H GLY A 35 -9.011 -6.340 -5.575 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.782 -5.823 -6.769 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.847 -6.401 -5.503 1.00 6.29 H new ATOM 563 N ILE A 36 -10.345 -3.648 -4.712 1.00 5.86 N ATOM 564 CA ILE A 36 -10.560 -2.284 -4.295 1.00 6.07 C ATOM 565 C ILE A 36 -9.938 -1.289 -5.240 1.00 6.36 C ATOM 566 O ILE A 36 -8.718 -1.406 -5.419 1.00 6.18 O ATOM 567 CB ILE A 36 -9.925 -1.977 -3.005 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.485 -2.952 -2.015 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.246 -0.547 -2.475 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.805 -2.944 -0.699 1.00 9.49 C ATOM 0 H ILE A 36 -9.415 -4.011 -4.504 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.646 -2.201 -4.252 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.845 -2.039 -3.137 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.542 -2.733 -1.866 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.424 -3.955 -2.436 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.744 -0.392 -1.520 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.896 0.194 -3.194 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.323 -0.442 -2.340 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.273 -3.678 -0.043 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.752 -3.194 -0.832 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.889 -1.953 -0.252 1.00 9.49 H new ATOM 582 N PRO A 37 -10.534 -0.273 -5.841 1.00 8.65 N ATOM 583 CA PRO A 37 -9.795 0.707 -6.657 1.00 9.18 C ATOM 584 C PRO A 37 -8.662 1.602 -5.997 1.00 9.85 C ATOM 585 O PRO A 37 -8.855 1.953 -4.792 1.00 8.51 O ATOM 586 CB PRO A 37 -10.861 1.588 -7.299 1.00 11.42 C ATOM 587 CG PRO A 37 -12.057 0.602 -7.383 1.00 9.27 C ATOM 588 CD PRO A 37 -11.966 -0.177 -6.073 1.00 8.33 C ATOM 0 HA PRO A 37 -9.188 0.113 -7.340 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.091 2.464 -6.692 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.558 1.952 -8.281 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.007 1.129 -7.472 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -11.975 -0.056 -8.248 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.472 0.343 -5.259 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.427 -1.161 -6.157 1.00 8.33 H new ATOM 596 N PRO A 38 -7.595 2.013 -6.672 1.00 8.71 N ATOM 597 CA PRO A 38 -6.635 2.932 -6.079 1.00 9.08 C ATOM 598 C PRO A 38 -7.117 4.114 -5.154 1.00 9.28 C ATOM 599 O PRO A 38 -6.565 4.270 -4.043 1.00 6.50 O ATOM 600 CB PRO A 38 -5.775 3.426 -7.217 1.00 10.31 C ATOM 601 CG PRO A 38 -5.810 2.323 -8.213 1.00 10.81 C ATOM 602 CD PRO A 38 -7.229 1.691 -8.020 1.00 12.00 C ATOM 0 HA PRO A 38 -6.114 2.345 -5.322 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.166 4.353 -7.637 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.757 3.630 -6.886 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.673 2.696 -9.228 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.020 1.595 -8.031 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.945 2.101 -8.733 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.206 0.613 -8.176 1.00 12.00 H new ATOM 610 N ASP A 39 -8.140 4.923 -5.505 1.00 11.20 N ATOM 611 CA ASP A 39 -8.508 6.133 -4.827 1.00 14.96 C ATOM 612 C ASP A 39 -9.266 5.808 -3.596 1.00 13.99 C ATOM 613 O ASP A 39 -9.541 6.688 -2.762 1.00 13.75 O ATOM 614 CB ASP A 39 -9.346 7.038 -5.735 1.00 24.16 C ATOM 615 CG ASP A 39 -8.509 7.497 -6.918 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.390 8.022 -6.746 1.00 35.55 O ATOM 617 OD2 ASP A 39 -8.954 7.149 -8.026 1.00 34.22 O ATOM 0 H ASP A 39 -8.741 4.721 -6.304 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.597 6.669 -4.561 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.226 6.500 -6.087 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -9.703 7.901 -5.174 1.00 24.16 H new ATOM 622 N GLN A 40 -9.754 4.499 -3.478 1.00 11.60 N ATOM 623 CA GLN A 40 -10.478 3.907 -2.358 1.00 10.76 C ATOM 624 C GLN A 40 -9.530 3.203 -1.394 1.00 8.01 C ATOM 625 O GLN A 40 -9.991 2.508 -0.465 1.00 8.96 O ATOM 626 CB GLN A 40 -11.570 2.936 -2.899 1.00 11.14 C ATOM 627 CG GLN A 40 -12.716 3.771 -3.574 1.00 14.85 C ATOM 628 CD GLN A 40 -13.918 2.954 -4.020 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.652 2.394 -3.170 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.323 3.024 -5.311 1.00 18.16 N ATOM 0 H GLN A 40 -9.621 3.825 -4.232 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.966 4.702 -1.794 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.134 2.245 -3.621 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.974 2.334 -2.085 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.053 4.534 -2.872 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.306 4.292 -4.439 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.731 3.478 -6.007 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.219 2.623 -5.587 1.00 18.16 H new ATOM 639 N GLN A 41 -8.181 3.253 -1.568 1.00 6.52 N ATOM 640 CA GLN A 41 -7.252 2.561 -0.695 1.00 3.87 C ATOM 641 C GLN A 41 -6.440 3.512 0.157 1.00 4.79 C ATOM 642 O GLN A 41 -5.905 4.453 -0.405 1.00 6.34 O ATOM 643 CB GLN A 41 -6.245 1.709 -1.559 1.00 4.20 C ATOM 644 CG GLN A 41 -6.908 0.478 -2.359 1.00 3.20 C ATOM 645 CD GLN A 41 -5.792 -0.192 -3.146 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.655 -0.314 -2.692 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.123 -0.579 -4.408 1.00 7.13 N ATOM 0 H GLN A 41 -7.731 3.777 -2.319 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.850 1.929 -0.039 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.757 2.369 -2.277 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.466 1.319 -0.903 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.370 -0.227 -1.668 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.694 0.831 -3.027 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.079 -0.459 -4.744 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.415 -0.989 -5.018 1.00 7.13 H new ATOM 656 N ARG A 42 -6.202 3.225 1.473 1.00 5.73 N ATOM 657 CA ARG A 42 -5.398 3.968 2.388 1.00 6.97 C ATOM 658 C ARG A 42 -4.333 3.016 2.825 1.00 7.15 C ATOM 659 O ARG A 42 -4.618 1.932 3.385 1.00 7.33 O ATOM 660 CB ARG A 42 -6.222 4.413 3.585 1.00 13.23 C ATOM 661 CG ARG A 42 -5.364 5.210 4.618 1.00 21.27 C ATOM 662 CD ARG A 42 -6.261 6.051 5.481 1.00 26.14 C ATOM 663 NE ARG A 42 -6.654 7.277 4.726 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.691 8.078 4.987 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.635 7.669 5.826 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.761 9.182 4.309 1.00 36.39 N ATOM 0 H ARG A 42 -6.614 2.403 1.914 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.989 4.869 1.931 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.050 5.034 3.245 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.657 3.540 4.071 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.790 4.521 5.237 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.646 5.844 4.097 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.147 5.485 5.766 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.747 6.325 6.403 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.071 7.529 3.928 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.565 6.751 6.265 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.431 8.273 6.032 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.045 9.402 3.617 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.532 9.830 4.468 1.00 36.39 H new ATOM 680 N LEU A 43 -3.090 3.406 2.565 1.00 4.65 N ATOM 681 CA LEU A 43 -1.930 2.657 2.919 1.00 3.51 C ATOM 682 C LEU A 43 -1.189 3.249 4.078 1.00 5.56 C ATOM 683 O LEU A 43 -0.940 4.435 4.155 1.00 4.19 O ATOM 684 CB LEU A 43 -1.057 2.360 1.675 1.00 3.74 C ATOM 685 CG LEU A 43 -1.637 1.451 0.553 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.593 1.204 -0.499 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.323 0.124 0.991 1.00 6.41 C ATOM 0 H LEU A 43 -2.875 4.281 2.087 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.256 1.685 3.289 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.792 3.315 1.222 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.130 1.904 2.023 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.471 2.027 0.151 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.007 0.567 -1.280 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.282 2.154 -0.933 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.268 0.711 -0.048 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.680 -0.409 0.110 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.605 -0.498 1.525 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.165 0.349 1.646 1.00 6.41 H new ATOM 699 N ILE A 44 -0.895 2.425 5.099 1.00 4.58 N ATOM 700 CA ILE A 44 -0.305 2.920 6.272 1.00 5.55 C ATOM 701 C ILE A 44 1.006 2.229 6.415 1.00 5.46 C ATOM 702 O ILE A 44 1.085 1.024 6.257 1.00 6.04 O ATOM 703 CB ILE A 44 -1.180 2.643 7.505 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.602 3.200 7.489 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.361 3.090 8.815 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.629 4.670 7.636 1.00 13.90 C ATOM 0 H ILE A 44 -1.071 1.420 5.098 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.187 4.001 6.204 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.372 1.570 7.503 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.089 2.921 6.554 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.177 2.746 8.296 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.964 2.902 9.703 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.565 2.519 8.878 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.128 4.153 8.753 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.662 5.018 7.619 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.168 4.949 8.583 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.078 5.128 6.815 1.00 13.90 H new ATOM 718 N PHE A 45 2.137 2.904 6.744 1.00 6.75 N ATOM 719 CA PHE A 45 3.307 2.274 7.209 1.00 4.70 C ATOM 720 C PHE A 45 3.858 3.242 8.322 1.00 6.34 C ATOM 721 O PHE A 45 3.756 4.456 8.176 1.00 5.45 O ATOM 722 CB PHE A 45 4.388 2.190 6.109 1.00 5.51 C ATOM 723 CG PHE A 45 5.520 1.238 6.524 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.368 -0.118 6.906 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.789 1.826 6.661 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.478 -0.810 7.447 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.855 1.105 7.225 1.00 6.64 C ATOM 728 CZ PHE A 45 7.704 -0.227 7.554 1.00 6.84 C ATOM 0 H PHE A 45 2.219 3.919 6.677 1.00 6.75 H new ATOM 0 HA PHE A 45 3.087 1.261 7.546 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.939 1.844 5.178 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.795 3.183 5.917 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.418 -0.617 6.786 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.946 2.842 6.330 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.349 -1.828 7.784 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.800 1.597 7.402 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.552 -0.803 7.894 1.00 6.84 H new ATOM 738 N ALA A 46 4.378 2.716 9.437 1.00 6.53 N ATOM 739 CA ALA A 46 5.014 3.491 10.503 1.00 7.15 C ATOM 740 C ALA A 46 4.260 4.695 10.937 1.00 9.00 C ATOM 741 O ALA A 46 4.839 5.787 10.992 1.00 11.15 O ATOM 742 CB ALA A 46 6.558 3.664 10.132 1.00 8.99 C ATOM 0 H ALA A 46 4.367 1.714 9.626 1.00 6.53 H new ATOM 0 HA ALA A 46 4.980 2.943 11.444 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.057 4.239 10.912 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.025 2.682 10.050 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.647 4.188 9.181 1.00 8.99 H new ATOM 748 N GLY A 47 2.962 4.538 11.239 1.00 9.35 N ATOM 749 CA GLY A 47 2.144 5.678 11.678 1.00 11.68 C ATOM 750 C GLY A 47 1.701 6.590 10.517 1.00 11.14 C ATOM 751 O GLY A 47 1.056 7.560 10.853 1.00 13.93 O ATOM 0 H GLY A 47 2.464 3.649 11.189 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.260 5.305 12.196 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.711 6.267 12.399 1.00 11.68 H new ATOM 755 N LYS A 48 1.985 6.384 9.207 1.00 10.47 N ATOM 756 CA LYS A 48 1.770 7.408 8.253 1.00 8.82 C ATOM 757 C LYS A 48 1.050 6.847 7.101 1.00 7.68 C ATOM 758 O LYS A 48 1.253 5.653 6.811 1.00 6.47 O ATOM 759 CB LYS A 48 3.044 7.938 7.640 1.00 9.74 C ATOM 760 CG LYS A 48 4.120 8.550 8.595 1.00 14.14 C ATOM 761 CD LYS A 48 4.798 9.724 7.884 1.00 16.32 C ATOM 762 CE LYS A 48 5.942 10.321 8.747 1.00 20.04 C ATOM 763 NZ LYS A 48 5.336 10.991 9.898 1.00 23.92 N ATOM 0 H LYS A 48 2.358 5.514 8.827 1.00 10.47 H new ATOM 0 HA LYS A 48 1.242 8.195 8.792 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.513 7.123 7.088 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.771 8.702 6.912 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.655 8.887 9.521 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.858 7.795 8.865 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.198 9.390 6.927 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.060 10.497 7.669 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.621 9.535 9.077 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.532 11.027 8.162 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.053 11.569 10.381 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 4.559 11.602 9.575 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 4.964 10.279 10.558 1.00 23.92 H new ATOM 777 N GLN A 49 0.214 7.716 6.482 1.00 8.89 N ATOM 778 CA GLN A 49 -0.501 7.469 5.256 1.00 7.18 C ATOM 779 C GLN A 49 0.504 7.689 4.113 1.00 8.23 C ATOM 780 O GLN A 49 1.130 8.764 4.099 1.00 9.70 O ATOM 781 CB GLN A 49 -1.756 8.410 5.085 1.00 11.67 C ATOM 782 CG GLN A 49 -2.733 8.254 6.286 1.00 15.82 C ATOM 783 CD GLN A 49 -3.890 9.232 6.238 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.067 10.004 5.294 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.747 9.185 7.251 1.00 20.67 N ATOM 0 H GLN A 49 0.028 8.645 6.861 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.896 6.453 5.257 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.430 9.447 5.008 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.273 8.169 4.156 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.124 7.237 6.299 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.183 8.396 7.216 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.587 8.541 8.025 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.566 9.793 7.255 1.00 20.67 H new ATOM 794 N LEU A 50 0.660 6.749 3.124 1.00 6.51 N ATOM 795 CA LEU A 50 1.640 6.834 2.015 1.00 7.41 C ATOM 796 C LEU A 50 1.052 7.539 0.775 1.00 8.27 C ATOM 797 O LEU A 50 0.018 7.058 0.274 1.00 8.34 O ATOM 798 CB LEU A 50 2.093 5.372 1.743 1.00 7.13 C ATOM 799 CG LEU A 50 2.442 4.655 3.040 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.821 3.263 2.603 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.576 5.313 3.882 1.00 9.11 C ATOM 0 H LEU A 50 0.093 5.902 3.086 1.00 6.51 H new ATOM 0 HA LEU A 50 2.498 7.452 2.279 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.299 4.832 1.228 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.959 5.374 1.081 1.00 7.13 H new ATOM 0 HG LEU A 50 1.592 4.689 3.722 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.090 2.668 3.476 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.976 2.799 2.094 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.671 3.314 1.923 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.747 4.726 4.784 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.492 5.349 3.293 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.283 6.326 4.159 1.00 9.11 H new ATOM 813 N GLU A 51 1.629 8.712 0.372 1.00 9.43 N ATOM 814 CA GLU A 51 1.254 9.571 -0.691 1.00 11.90 C ATOM 815 C GLU A 51 1.594 9.067 -2.070 1.00 11.49 C ATOM 816 O GLU A 51 2.584 8.341 -2.237 1.00 9.88 O ATOM 817 CB GLU A 51 1.775 10.971 -0.420 1.00 16.56 C ATOM 818 CG GLU A 51 1.304 11.625 0.899 1.00 26.06 C ATOM 819 CD GLU A 51 1.466 13.116 0.961 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.164 13.714 0.105 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.986 13.736 1.939 1.00 33.44 O ATOM 0 H GLU A 51 2.446 9.075 0.862 1.00 9.43 H new ATOM 0 HA GLU A 51 0.164 9.595 -0.709 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.864 10.938 -0.417 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.478 11.615 -1.248 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.252 11.382 1.052 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.858 11.180 1.726 1.00 26.06 H new ATOM 828 N ASP A 52 0.773 9.360 -3.101 1.00 12.71 N ATOM 829 CA ASP A 52 0.891 8.696 -4.369 1.00 16.56 C ATOM 830 C ASP A 52 2.214 8.905 -5.109 1.00 15.83 C ATOM 831 O ASP A 52 2.679 7.981 -5.714 1.00 17.21 O ATOM 832 CB ASP A 52 -0.201 9.209 -5.349 1.00 21.05 C ATOM 833 CG ASP A 52 -1.531 8.993 -4.728 1.00 25.12 C ATOM 834 OD1 ASP A 52 -1.917 9.682 -3.799 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.290 8.095 -5.200 1.00 28.37 O ATOM 0 H ASP A 52 0.028 10.056 -3.057 1.00 12.71 H new ATOM 0 HA ASP A 52 0.800 7.642 -4.107 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.051 10.267 -5.563 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.136 8.679 -6.299 1.00 21.05 H new ATOM 840 N GLY A 53 2.726 10.127 -5.110 1.00 15.00 N ATOM 841 CA GLY A 53 4.024 10.447 -5.832 1.00 11.77 C ATOM 842 C GLY A 53 5.312 9.968 -5.170 1.00 11.10 C ATOM 843 O GLY A 53 6.410 10.046 -5.813 1.00 11.25 O ATOM 0 H GLY A 53 2.298 10.924 -4.638 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.973 10.014 -6.831 1.00 11.77 H new ATOM 0 HA3 GLY A 53 4.087 11.528 -5.956 1.00 11.77 H new ATOM 847 N ARG A 54 5.324 9.457 -3.881 1.00 8.53 N ATOM 848 CA ARG A 54 6.467 8.975 -3.159 1.00 9.05 C ATOM 849 C ARG A 54 6.665 7.477 -3.434 1.00 8.96 C ATOM 850 O ARG A 54 5.858 6.796 -4.095 1.00 11.60 O ATOM 851 CB ARG A 54 6.195 9.246 -1.619 1.00 7.97 C ATOM 852 CG ARG A 54 5.975 10.689 -1.279 1.00 9.62 C ATOM 853 CD ARG A 54 7.233 11.588 -1.429 1.00 12.20 C ATOM 854 NE ARG A 54 6.830 12.974 -1.327 1.00 18.23 N ATOM 855 CZ ARG A 54 7.459 13.989 -1.876 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.707 13.851 -2.327 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.917 15.172 -1.933 1.00 23.38 N ATOM 0 H ARG A 54 4.468 9.387 -3.331 1.00 8.53 H new ATOM 0 HA ARG A 54 7.378 9.484 -3.472 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.320 8.674 -1.310 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.040 8.873 -1.041 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.185 11.083 -1.918 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.617 10.756 -0.252 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.962 11.349 -0.655 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.716 11.405 -2.389 1.00 12.20 H new ATOM 0 HE ARG A 54 5.990 13.180 -0.786 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.182 12.952 -2.247 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.187 14.645 -2.752 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.986 15.325 -1.547 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.424 15.945 -2.364 1.00 23.38 H new ATOM 871 N THR A 55 7.766 6.967 -3.006 1.00 9.05 N ATOM 872 CA THR A 55 8.181 5.582 -3.332 1.00 9.03 C ATOM 873 C THR A 55 8.336 4.789 -2.024 1.00 8.15 C ATOM 874 O THR A 55 8.182 5.337 -0.931 1.00 5.91 O ATOM 875 CB THR A 55 9.448 5.430 -4.031 1.00 11.15 C ATOM 876 OG1 THR A 55 10.554 5.941 -3.279 1.00 11.95 O ATOM 877 CG2 THR A 55 9.377 6.056 -5.448 1.00 11.71 C ATOM 0 H THR A 55 8.429 7.471 -2.417 1.00 9.05 H new ATOM 0 HA THR A 55 7.397 5.226 -4.001 1.00 9.03 H new ATOM 0 HB THR A 55 9.626 4.361 -4.145 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.508 6.920 -3.254 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.336 5.930 -5.950 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.597 5.561 -6.026 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.148 7.118 -5.365 1.00 11.71 H new ATOM 885 N LEU A 56 8.486 3.490 -2.112 1.00 6.91 N ATOM 886 CA LEU A 56 8.588 2.756 -0.898 1.00 8.29 C ATOM 887 C LEU A 56 9.890 3.083 -0.064 1.00 8.05 C ATOM 888 O LEU A 56 9.869 3.215 1.168 1.00 10.17 O ATOM 889 CB LEU A 56 8.638 1.270 -1.233 1.00 6.60 C ATOM 890 CG LEU A 56 7.407 0.657 -1.761 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.600 -0.768 -2.121 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.148 0.626 -0.863 1.00 8.64 C ATOM 0 H LEU A 56 8.537 2.948 -2.975 1.00 6.91 H new ATOM 0 HA LEU A 56 7.723 3.034 -0.296 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.433 1.115 -1.963 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.924 0.730 -0.331 1.00 6.60 H new ATOM 0 HG LEU A 56 7.225 1.334 -2.595 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.665 -1.176 -2.505 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.373 -0.849 -2.886 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.904 -1.329 -1.237 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.331 0.142 -1.398 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.365 0.069 0.048 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.860 1.645 -0.605 1.00 8.64 H new ATOM 904 N SER A 57 11.052 3.339 -0.753 1.00 8.92 N ATOM 905 CA SER A 57 12.272 3.801 -0.121 1.00 9.00 C ATOM 906 C SER A 57 12.156 5.138 0.658 1.00 9.44 C ATOM 907 O SER A 57 12.668 5.200 1.768 1.00 10.91 O ATOM 908 CB SER A 57 13.397 4.021 -1.130 1.00 10.32 C ATOM 909 OG SER A 57 14.715 4.104 -0.522 1.00 13.59 O ATOM 0 H SER A 57 11.136 3.221 -1.763 1.00 8.92 H new ATOM 0 HA SER A 57 12.483 2.993 0.579 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.390 3.205 -1.853 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.203 4.940 -1.684 1.00 10.32 H new ATOM 0 HG SER A 57 15.389 4.243 -1.220 1.00 13.59 H new ATOM 915 N ASP A 58 11.334 6.093 0.202 1.00 9.11 N ATOM 916 CA ASP A 58 11.134 7.410 0.837 1.00 7.91 C ATOM 917 C ASP A 58 10.558 7.244 2.212 1.00 9.12 C ATOM 918 O ASP A 58 10.831 8.059 3.075 1.00 8.61 O ATOM 919 CB ASP A 58 10.129 8.229 -0.032 1.00 8.41 C ATOM 920 CG ASP A 58 10.728 8.641 -1.332 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.829 9.294 -1.295 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.114 8.389 -2.428 1.00 11.70 O ATOM 0 H ASP A 58 10.773 5.971 -0.641 1.00 9.11 H new ATOM 0 HA ASP A 58 12.092 7.924 0.913 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.237 7.631 -0.217 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.811 9.114 0.518 1.00 8.41 H new ATOM 927 N TYR A 59 9.806 6.165 2.500 1.00 7.97 N ATOM 928 CA TYR A 59 9.209 5.900 3.717 1.00 8.45 C ATOM 929 C TYR A 59 9.965 4.880 4.558 1.00 10.98 C ATOM 930 O TYR A 59 9.442 4.394 5.564 1.00 12.95 O ATOM 931 CB TYR A 59 7.806 5.321 3.409 1.00 7.94 C ATOM 932 CG TYR A 59 6.873 6.410 2.893 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.590 7.450 3.822 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.176 6.466 1.640 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.797 8.504 3.508 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.301 7.482 1.365 1.00 6.52 C ATOM 937 CZ TYR A 59 5.118 8.540 2.318 1.00 6.76 C ATOM 938 OH TYR A 59 4.265 9.573 1.934 1.00 7.63 O ATOM 0 H TYR A 59 9.619 5.439 1.808 1.00 7.97 H new ATOM 0 HA TYR A 59 9.184 6.826 4.291 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.890 4.526 2.668 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.387 4.873 4.310 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.021 7.398 4.811 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.344 5.695 0.903 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.699 9.324 4.203 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.751 7.488 0.436 1.00 6.52 H new ATOM 0 HH TYR A 59 4.790 10.379 1.749 1.00 7.63 H new ATOM 948 N ASN A 60 11.205 4.468 4.177 1.00 12.38 N ATOM 949 CA ASN A 60 12.045 3.514 4.900 1.00 13.94 C ATOM 950 C ASN A 60 11.510 2.096 4.904 1.00 14.16 C ATOM 951 O ASN A 60 11.666 1.307 5.847 1.00 14.26 O ATOM 952 CB ASN A 60 12.391 4.076 6.286 1.00 19.23 C ATOM 953 CG ASN A 60 13.207 5.367 6.124 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.712 6.461 6.361 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.498 5.224 5.627 1.00 24.09 N ATOM 0 H ASN A 60 11.649 4.812 3.326 1.00 12.38 H new ATOM 0 HA ASN A 60 12.981 3.404 4.352 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.478 4.278 6.847 1.00 19.23 H new ATOM 0 HB3 ASN A 60 12.960 3.342 6.856 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.069 6.049 5.447 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.873 4.294 5.443 1.00 24.09 H new ATOM 962 N ILE A 61 10.973 1.702 3.733 1.00 11.08 N ATOM 963 CA ILE A 61 10.346 0.353 3.555 1.00 11.78 C ATOM 964 C ILE A 61 11.365 -0.590 2.972 1.00 13.74 C ATOM 965 O ILE A 61 12.072 -0.319 2.004 1.00 14.60 O ATOM 966 CB ILE A 61 9.015 0.376 2.802 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.976 1.322 3.502 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.436 -1.053 2.574 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.526 1.305 3.021 1.00 11.42 C ATOM 0 H ILE A 61 10.954 2.284 2.896 1.00 11.08 H new ATOM 0 HA ILE A 61 10.056 -0.020 4.537 1.00 11.78 H new ATOM 0 HB ILE A 61 9.219 0.787 1.813 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.974 1.081 4.565 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.343 2.344 3.407 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.491 -0.981 2.036 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.142 -1.643 1.990 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.269 -1.536 3.537 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.940 2.013 3.607 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.489 1.586 1.968 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.113 0.304 3.144 1.00 11.42 H new ATOM 981 N GLN A 62 11.548 -1.734 3.666 1.00 13.97 N ATOM 982 CA GLN A 62 12.647 -2.642 3.571 1.00 15.52 C ATOM 983 C GLN A 62 12.028 -4.026 3.357 1.00 13.94 C ATOM 984 O GLN A 62 10.810 -4.184 3.517 1.00 12.15 O ATOM 985 CB GLN A 62 13.605 -2.622 4.774 1.00 19.53 C ATOM 986 CG GLN A 62 14.205 -1.247 5.175 1.00 26.38 C ATOM 987 CD GLN A 62 14.822 -1.409 6.563 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.930 -1.978 6.652 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.136 -0.931 7.614 1.00 32.71 N ATOM 0 H GLN A 62 10.862 -2.045 4.353 1.00 13.97 H new ATOM 0 HA GLN A 62 13.290 -2.344 2.743 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.074 -3.024 5.637 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.430 -3.302 4.562 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.959 -0.931 4.454 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.432 -0.479 5.185 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.234 -0.476 7.470 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.517 -1.023 8.556 1.00 32.71 H new ATOM 998 N LYS A 63 12.831 -4.963 2.850 1.00 11.73 N ATOM 999 CA LYS A 63 12.362 -6.309 2.580 1.00 11.97 C ATOM 1000 C LYS A 63 11.549 -6.971 3.717 1.00 10.41 C ATOM 1001 O LYS A 63 11.932 -6.938 4.900 1.00 9.59 O ATOM 1002 CB LYS A 63 13.542 -7.222 1.999 1.00 13.73 C ATOM 1003 CG LYS A 63 14.635 -7.556 3.036 1.00 16.98 C ATOM 1004 CD LYS A 63 15.850 -8.156 2.394 1.00 20.19 C ATOM 1005 CE LYS A 63 16.993 -8.331 3.400 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.616 -9.294 4.446 1.00 25.97 N ATOM 0 H LYS A 63 13.812 -4.806 2.620 1.00 11.73 H new ATOM 0 HA LYS A 63 11.611 -6.210 1.796 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.117 -8.151 1.620 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.001 -6.712 1.152 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.917 -6.649 3.571 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.235 -8.250 3.775 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.594 -9.123 1.962 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.181 -7.519 1.574 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.889 -8.677 2.885 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.237 -7.370 3.853 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.444 -9.504 5.040 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.861 -8.889 5.035 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.276 -10.172 4.004 1.00 25.97 H new ATOM 1020 N GLU A 64 10.404 -7.566 3.369 1.00 10.04 N ATOM 1021 CA GLU A 64 9.583 -8.265 4.337 1.00 10.94 C ATOM 1022 C GLU A 64 9.014 -7.358 5.477 1.00 9.74 C ATOM 1023 O GLU A 64 8.542 -7.799 6.506 1.00 9.42 O ATOM 1024 CB GLU A 64 10.273 -9.513 4.849 1.00 18.31 C ATOM 1025 CG GLU A 64 10.892 -10.517 3.787 1.00 24.16 C ATOM 1026 CD GLU A 64 11.248 -11.898 4.382 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.305 -12.725 4.553 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.450 -12.134 4.647 1.00 32.61 O ATOM 0 H GLU A 64 10.032 -7.572 2.419 1.00 10.04 H new ATOM 0 HA GLU A 64 8.693 -8.588 3.797 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.075 -9.200 5.518 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.554 -10.068 5.452 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.183 -10.653 2.971 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.790 -10.072 3.358 1.00 24.16 H new ATOM 1035 N SER A 65 8.870 -6.049 5.180 1.00 6.85 N ATOM 1036 CA SER A 65 7.991 -5.124 5.874 1.00 6.90 C ATOM 1037 C SER A 65 6.555 -5.450 5.678 1.00 4.72 C ATOM 1038 O SER A 65 6.100 -6.017 4.707 1.00 3.91 O ATOM 1039 CB SER A 65 8.119 -3.712 5.278 1.00 7.28 C ATOM 1040 OG SER A 65 9.413 -3.111 5.535 1.00 10.56 O ATOM 0 H SER A 65 9.387 -5.606 4.421 1.00 6.85 H new ATOM 0 HA SER A 65 8.283 -5.189 6.922 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.953 -3.760 4.202 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.338 -3.075 5.693 1.00 7.28 H new ATOM 0 HG SER A 65 10.106 -3.606 5.050 1.00 10.56 H new ATOM 1046 N THR A 66 5.708 -5.137 6.714 1.00 4.48 N ATOM 1047 CA THR A 66 4.287 -5.182 6.657 1.00 3.80 C ATOM 1048 C THR A 66 3.701 -3.735 6.552 1.00 4.60 C ATOM 1049 O THR A 66 4.042 -2.933 7.381 1.00 5.33 O ATOM 1050 CB THR A 66 3.663 -5.891 7.843 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.274 -7.148 8.046 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.190 -6.211 7.698 1.00 3.40 C ATOM 0 H THR A 66 6.055 -4.841 7.626 1.00 4.48 H new ATOM 0 HA THR A 66 4.036 -5.758 5.766 1.00 3.80 H new ATOM 0 HB THR A 66 3.806 -5.185 8.661 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.861 -7.592 8.816 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.837 -6.717 8.597 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.629 -5.287 7.558 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.042 -6.860 6.835 1.00 3.40 H new ATOM 1060 N LEU A 67 2.916 -3.585 5.482 1.00 4.17 N ATOM 1061 CA LEU A 67 2.198 -2.346 5.198 1.00 3.85 C ATOM 1062 C LEU A 67 0.810 -2.656 5.750 1.00 3.80 C ATOM 1063 O LEU A 67 0.390 -3.803 5.854 1.00 5.54 O ATOM 1064 CB LEU A 67 2.053 -1.948 3.712 1.00 7.18 C ATOM 1065 CG LEU A 67 3.305 -1.283 3.147 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.559 -2.210 3.310 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.078 -0.723 1.680 1.00 11.66 C ATOM 0 H LEU A 67 2.762 -4.319 4.791 1.00 4.17 H new ATOM 0 HA LEU A 67 2.741 -1.504 5.628 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.824 -2.837 3.124 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.208 -1.268 3.605 1.00 7.18 H new ATOM 0 HG LEU A 67 3.521 -0.395 3.741 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.436 -1.711 2.899 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.722 -2.419 4.367 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.391 -3.146 2.777 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.997 -0.259 1.321 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.802 -1.543 1.016 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.279 0.018 1.693 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.005 -1.555 6.091 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.379 -1.723 6.569 1.00 4.17 C ATOM 1081 C HIS A 68 -2.346 -1.210 5.558 1.00 5.32 C ATOM 1082 O HIS A 68 -2.170 -0.103 5.021 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.643 -1.202 7.957 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.352 -2.256 9.039 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.086 -2.567 9.505 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -2.236 -2.922 9.810 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.240 -3.440 10.524 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.538 -3.672 10.748 1.00 16.30 N ATOM 0 H HIS A 68 0.300 -0.584 6.029 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.531 -2.797 6.680 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.027 -0.321 8.136 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.683 -0.884 8.032 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -3.311 -2.879 9.714 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.571 -3.888 11.080 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.936 -4.279 11.465 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.404 -1.986 5.220 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.346 -1.593 4.211 1.00 3.97 C ATOM 1098 C LEU A 69 -5.632 -1.403 4.865 1.00 5.07 C ATOM 1099 O LEU A 69 -6.123 -2.182 5.729 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.477 -2.511 2.986 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.602 -2.436 1.997 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.669 -1.088 1.186 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.629 -3.509 0.906 1.00 9.96 C ATOM 0 H LEU A 69 -3.604 -2.889 5.650 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.958 -0.674 3.771 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.559 -2.385 2.412 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.476 -3.531 3.369 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.437 -2.563 2.685 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.511 -1.121 0.495 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.798 -0.254 1.876 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.744 -0.955 0.625 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.489 -3.345 0.256 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.713 -3.453 0.318 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.705 -4.494 1.366 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.386 -0.314 4.544 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.677 -0.006 4.981 1.00 6.26 C ATOM 1117 C VAL A 70 -8.353 0.848 3.847 1.00 9.22 C ATOM 1118 O VAL A 70 -7.674 1.582 3.160 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.727 0.774 6.263 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.909 -0.215 7.402 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.463 1.668 6.493 1.00 8.54 C ATOM 0 H VAL A 70 -6.025 0.402 3.913 1.00 4.29 H new ATOM 0 HA VAL A 70 -8.191 -0.946 5.182 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.564 1.470 6.213 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.949 0.324 8.349 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.838 -0.767 7.259 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -7.071 -0.912 7.416 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.564 2.204 7.437 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.574 1.039 6.526 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.370 2.384 5.677 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.739 0.827 3.670 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.524 1.663 2.836 1.00 16.06 C ATOM 1133 C LEU A 71 -10.243 3.207 2.980 1.00 18.09 C ATOM 1134 O LEU A 71 -10.125 3.669 4.079 1.00 19.26 O ATOM 1135 CB LEU A 71 -12.037 1.492 3.188 1.00 17.10 C ATOM 1136 CG LEU A 71 -13.048 2.174 2.211 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -13.222 1.364 0.909 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -14.360 2.262 3.053 1.00 19.57 C ATOM 0 H LEU A 71 -10.318 0.153 4.172 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.260 1.350 1.826 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.262 0.426 3.227 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.204 1.890 4.189 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.717 3.153 1.864 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -13.933 1.872 0.257 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.261 1.279 0.402 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.596 0.368 1.147 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -15.144 2.730 2.457 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -14.674 1.259 3.343 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -14.179 2.858 3.947 1.00 19.57 H new