USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 620 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 41 GLN : amide:sc= -1.35! C(o=-0.21!,f=-14!) USER MOD Set 1.2: A 69 SER OG : rot 54:sc= 1.14 USER MOD Set 2.1: A 19 SER OG : rot -141:sc= -0.927 USER MOD Set 2.2: A 57 SER OG : rot 137:sc= 1.23 USER MOD Set 3.1: A 7 THR OG1 : rot -81:sc= 1.28 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -155:sc= 0.612 (180deg=-0.63!) USER MOD Single : A 2 GLN : amide:sc= -7.8! C(o=-7.8!,f=-7.4!) USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= -0.0684 (180deg=-0.391) USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= -0.359 (180deg=-0.518) USER MOD Single : A 12 THR OG1 : rot 1:sc= -1.88! 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= 0.00975 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.23 F(o=-1,f=-0.23) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= 0.307 (180deg=0.137) USER MOD Single : A 28 SER OG : rot 23:sc= 1.29 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -3.53! C(o=-3.5!,f=-5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -2.08! (180deg=-2.08!) USER MOD Single : A 40 GLN : amide:sc= -0.709! C(o=-0.71!,f=-6!) USER MOD Single : A 48 LYS NZ :NH3+ -166:sc= -0.276 (180deg=-0.668) USER MOD Single : A 49 GLN : amide:sc= -3.09! C(o=-3.1!,f=-4.1!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -131:sc= 0.128 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.552 F(o=-2.4!,f=-0.55) USER MOD Single : A 62 GLN :FLIP amide:sc= -2.75! F(o=-4.2,f=-2.7!) USER MOD Single : A 63 LYS NZ :NH3+ -103:sc= -0.0035 (180deg=-1.27) USER MOD Single : A 65 SER OG : rot 180:sc= 0 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 12.903 3.697 2.546 1.00 0.30 N ATOM 2 CA MET A 1 12.870 3.234 1.138 1.00 0.24 C ATOM 3 C MET A 1 12.069 4.279 0.289 1.00 0.24 C ATOM 4 O MET A 1 12.402 5.454 0.407 1.00 0.42 O ATOM 5 CB MET A 1 12.328 1.771 1.160 1.00 0.26 C ATOM 6 CG MET A 1 13.405 0.688 1.082 1.00 0.37 C ATOM 7 SD MET A 1 14.331 0.736 -0.464 1.00 0.64 S ATOM 8 CE MET A 1 15.320 -0.749 -0.310 1.00 1.50 C ATOM 0 H1 MET A 1 13.734 3.294 3.024 1.00 0.30 H new ATOM 0 H2 MET A 1 12.960 4.735 2.569 1.00 0.30 H new ATOM 0 H3 MET A 1 12.039 3.387 3.034 1.00 0.30 H new ATOM 0 HA MET A 1 13.842 3.186 0.648 1.00 0.24 H new ATOM 0 HB2 MET A 1 11.752 1.626 2.074 1.00 0.26 H new ATOM 0 HB3 MET A 1 11.640 1.641 0.325 1.00 0.26 H new ATOM 0 HG2 MET A 1 14.095 0.807 1.918 1.00 0.37 H new ATOM 0 HG3 MET A 1 12.938 -0.291 1.191 1.00 0.37 H new ATOM 0 HE1 MET A 1 15.950 -0.860 -1.193 1.00 1.50 H new ATOM 0 HE2 MET A 1 15.949 -0.677 0.578 1.00 1.50 H new ATOM 0 HE3 MET A 1 14.664 -1.615 -0.221 1.00 1.50 H new ATOM 20 N GLN A 2 11.002 3.955 -0.495 1.00 0.21 N ATOM 21 CA GLN A 2 10.309 4.991 -1.284 1.00 0.25 C ATOM 22 C GLN A 2 9.237 4.314 -2.165 1.00 0.19 C ATOM 23 O GLN A 2 9.592 3.486 -3.011 1.00 0.21 O ATOM 24 CB GLN A 2 11.367 5.707 -2.166 1.00 0.44 C ATOM 25 CG GLN A 2 10.815 6.636 -3.257 1.00 1.00 C ATOM 26 CD GLN A 2 9.521 7.311 -2.854 1.00 2.14 C ATOM 27 OE1 GLN A 2 8.430 6.840 -3.167 1.00 3.00 O ATOM 28 NE2 GLN A 2 9.645 8.423 -2.143 1.00 2.81 N ATOM 0 H GLN A 2 10.620 3.014 -0.591 1.00 0.21 H new ATOM 0 HA GLN A 2 9.819 5.719 -0.637 1.00 0.25 H new ATOM 0 HB2 GLN A 2 12.019 6.290 -1.516 1.00 0.44 H new ATOM 0 HB3 GLN A 2 11.988 4.948 -2.642 1.00 0.44 H new ATOM 0 HG2 GLN A 2 11.559 7.397 -3.490 1.00 1.00 H new ATOM 0 HG3 GLN A 2 10.651 6.061 -4.168 1.00 1.00 H new ATOM 0 HE21 GLN A 2 10.572 8.777 -1.907 1.00 2.81 H new ATOM 0 HE22 GLN A 2 8.813 8.925 -1.832 1.00 2.81 H new ATOM 37 N ILE A 3 7.940 4.666 -2.012 1.00 0.19 N ATOM 38 CA ILE A 3 6.896 4.042 -2.847 1.00 0.18 C ATOM 39 C ILE A 3 5.786 5.037 -3.196 1.00 0.18 C ATOM 40 O ILE A 3 5.500 5.925 -2.391 1.00 0.24 O ATOM 41 CB ILE A 3 6.269 2.830 -2.114 1.00 0.23 C ATOM 42 CG1 ILE A 3 7.306 1.701 -1.981 1.00 0.24 C ATOM 43 CG2 ILE A 3 5.033 2.340 -2.854 1.00 0.25 C ATOM 44 CD1 ILE A 3 7.766 1.125 -3.316 1.00 0.26 C ATOM 0 H ILE A 3 7.602 5.356 -1.341 1.00 0.19 H new ATOM 0 HA ILE A 3 7.376 3.712 -3.769 1.00 0.18 H new ATOM 0 HB ILE A 3 5.964 3.143 -1.115 1.00 0.23 H new ATOM 0 HG12 ILE A 3 8.174 2.080 -1.441 1.00 0.24 H new ATOM 0 HG13 ILE A 3 6.880 0.899 -1.378 1.00 0.24 H new ATOM 0 HG21 ILE A 3 4.606 1.488 -2.325 1.00 0.25 H new ATOM 0 HG22 ILE A 3 4.297 3.142 -2.904 1.00 0.25 H new ATOM 0 HG23 ILE A 3 5.310 2.038 -3.864 1.00 0.25 H new ATOM 0 HD11 ILE A 3 8.496 0.335 -3.139 1.00 0.26 H new ATOM 0 HD12 ILE A 3 6.909 0.714 -3.850 1.00 0.26 H new ATOM 0 HD13 ILE A 3 8.223 1.913 -3.914 1.00 0.26 H new ATOM 56 N PHE A 4 5.139 4.919 -4.385 1.00 0.16 N ATOM 57 CA PHE A 4 4.054 5.893 -4.684 1.00 0.17 C ATOM 58 C PHE A 4 2.760 5.126 -4.989 1.00 0.19 C ATOM 59 O PHE A 4 2.745 4.203 -5.804 1.00 0.24 O ATOM 60 CB PHE A 4 4.379 6.987 -5.838 1.00 0.28 C ATOM 61 CG PHE A 4 5.870 7.388 -6.101 1.00 0.43 C ATOM 62 CD1 PHE A 4 6.910 6.506 -5.817 1.00 0.77 C ATOM 63 CD2 PHE A 4 6.243 8.656 -6.668 1.00 0.50 C ATOM 64 CE1 PHE A 4 8.231 6.836 -6.061 1.00 1.00 C ATOM 65 CE2 PHE A 4 7.584 8.967 -6.908 1.00 0.63 C ATOM 66 CZ PHE A 4 8.565 8.056 -6.601 1.00 0.86 C ATOM 0 H PHE A 4 5.327 4.219 -5.102 1.00 0.16 H new ATOM 0 HA PHE A 4 3.945 6.501 -3.786 1.00 0.17 H new ATOM 0 HB2 PHE A 4 3.969 6.610 -6.775 1.00 0.28 H new ATOM 0 HB3 PHE A 4 3.831 7.897 -5.593 1.00 0.28 H new ATOM 0 HD1 PHE A 4 6.679 5.539 -5.395 1.00 0.77 H new ATOM 0 HD2 PHE A 4 5.477 9.377 -6.911 1.00 0.50 H new ATOM 0 HE1 PHE A 4 9.010 6.126 -5.824 1.00 1.00 H new ATOM 0 HE2 PHE A 4 7.849 9.923 -7.335 1.00 0.63 H new ATOM 0 HZ PHE A 4 9.601 8.298 -6.784 1.00 0.86 H new ATOM 76 N VAL A 5 1.673 5.534 -4.318 1.00 0.19 N ATOM 77 CA VAL A 5 0.377 4.872 -4.447 1.00 0.23 C ATOM 78 C VAL A 5 -0.716 5.823 -4.962 1.00 0.20 C ATOM 79 O VAL A 5 -0.947 6.871 -4.343 1.00 0.17 O ATOM 80 CB VAL A 5 -0.087 4.318 -3.060 1.00 0.27 C ATOM 81 CG1 VAL A 5 -0.950 3.076 -3.175 1.00 0.63 C ATOM 82 CG2 VAL A 5 1.082 4.024 -2.140 1.00 0.70 C ATOM 0 H VAL A 5 1.672 6.327 -3.676 1.00 0.19 H new ATOM 0 HA VAL A 5 0.512 4.065 -5.167 1.00 0.23 H new ATOM 0 HB VAL A 5 -0.691 5.116 -2.629 1.00 0.27 H new ATOM 0 HG11 VAL A 5 -1.239 2.741 -2.179 1.00 0.63 H new ATOM 0 HG12 VAL A 5 -1.844 3.307 -3.754 1.00 0.63 H new ATOM 0 HG13 VAL A 5 -0.388 2.287 -3.674 1.00 0.63 H new ATOM 0 HG21 VAL A 5 0.710 3.642 -1.190 1.00 0.70 H new ATOM 0 HG22 VAL A 5 1.730 3.279 -2.602 1.00 0.70 H new ATOM 0 HG23 VAL A 5 1.648 4.939 -1.966 1.00 0.70 H new ATOM 92 N LYS A 6 -1.375 5.501 -6.095 1.00 0.23 N ATOM 93 CA LYS A 6 -2.505 6.403 -6.540 1.00 0.21 C ATOM 94 C LYS A 6 -3.770 5.944 -5.807 1.00 0.21 C ATOM 95 O LYS A 6 -3.960 4.752 -5.564 1.00 0.25 O ATOM 96 CB LYS A 6 -2.827 6.444 -8.100 1.00 0.25 C ATOM 97 CG LYS A 6 -1.933 7.398 -8.974 1.00 0.54 C ATOM 98 CD LYS A 6 -0.421 7.109 -8.945 1.00 0.29 C ATOM 99 CE LYS A 6 0.340 8.099 -9.860 1.00 0.41 C ATOM 100 NZ LYS A 6 -0.124 7.998 -11.272 1.00 1.11 N ATOM 0 H LYS A 6 -1.182 4.695 -6.690 1.00 0.23 H new ATOM 0 HA LYS A 6 -2.179 7.415 -6.300 1.00 0.21 H new ATOM 0 HB2 LYS A 6 -2.734 5.432 -8.495 1.00 0.25 H new ATOM 0 HB3 LYS A 6 -3.868 6.741 -8.226 1.00 0.25 H new ATOM 0 HG2 LYS A 6 -2.275 7.341 -10.007 1.00 0.54 H new ATOM 0 HG3 LYS A 6 -2.095 8.423 -8.641 1.00 0.54 H new ATOM 0 HD2 LYS A 6 -0.049 7.190 -7.924 1.00 0.29 H new ATOM 0 HD3 LYS A 6 -0.234 6.086 -9.272 1.00 0.29 H new ATOM 0 HE2 LYS A 6 0.194 9.117 -9.499 1.00 0.41 H new ATOM 0 HE3 LYS A 6 1.409 7.894 -9.811 1.00 0.41 H new ATOM 0 HZ1 LYS A 6 0.567 8.458 -11.898 1.00 1.11 H new ATOM 0 HZ2 LYS A 6 -0.218 6.996 -11.536 1.00 1.11 H new ATOM 0 HZ3 LYS A 6 -1.046 8.469 -11.369 1.00 1.11 H new ATOM 114 N THR A 7 -4.625 6.897 -5.465 1.00 0.17 N ATOM 115 CA THR A 7 -5.903 6.560 -4.750 1.00 0.18 C ATOM 116 C THR A 7 -7.132 6.610 -5.679 1.00 0.19 C ATOM 117 O THR A 7 -7.051 7.099 -6.806 1.00 0.19 O ATOM 118 CB THR A 7 -6.172 7.477 -3.525 1.00 0.18 C ATOM 119 OG1 THR A 7 -6.411 8.820 -3.964 1.00 0.17 O ATOM 120 CG2 THR A 7 -4.985 7.458 -2.568 1.00 0.19 C ATOM 0 H THR A 7 -4.487 7.890 -5.653 1.00 0.17 H new ATOM 0 HA THR A 7 -5.758 5.538 -4.400 1.00 0.18 H new ATOM 0 HB THR A 7 -7.051 7.102 -3.001 1.00 0.18 H new ATOM 0 HG1 THR A 7 -5.555 9.263 -4.144 1.00 0.17 H new ATOM 0 HG21 THR A 7 -5.193 8.106 -1.717 1.00 0.19 H new ATOM 0 HG22 THR A 7 -4.818 6.440 -2.216 1.00 0.19 H new ATOM 0 HG23 THR A 7 -4.094 7.814 -3.086 1.00 0.19 H new ATOM 128 N LEU A 8 -8.274 6.098 -5.180 1.00 0.21 N ATOM 129 CA LEU A 8 -9.522 6.052 -5.971 1.00 0.22 C ATOM 130 C LEU A 8 -10.100 7.437 -6.329 1.00 0.22 C ATOM 131 O LEU A 8 -10.974 7.520 -7.193 1.00 0.24 O ATOM 132 CB LEU A 8 -10.602 5.221 -5.257 1.00 0.25 C ATOM 133 CG LEU A 8 -10.752 3.786 -5.775 1.00 0.35 C ATOM 134 CD1 LEU A 8 -9.580 2.922 -5.335 1.00 0.50 C ATOM 135 CD2 LEU A 8 -12.066 3.185 -5.304 1.00 0.34 C ATOM 0 H LEU A 8 -8.359 5.713 -4.239 1.00 0.21 H new ATOM 0 HA LEU A 8 -9.238 5.576 -6.910 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.370 5.186 -4.193 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -11.560 5.731 -5.358 1.00 0.25 H new ATOM 0 HG LEU A 8 -10.756 3.818 -6.865 1.00 0.35 H new ATOM 0 HD11 LEU A 8 -9.711 1.909 -5.716 1.00 0.50 H new ATOM 0 HD12 LEU A 8 -8.653 3.340 -5.727 1.00 0.50 H new ATOM 0 HD13 LEU A 8 -9.535 2.897 -4.246 1.00 0.50 H new ATOM 0 HD21 LEU A 8 -12.156 2.166 -5.681 1.00 0.34 H new ATOM 0 HD22 LEU A 8 -12.090 3.172 -4.214 1.00 0.34 H new ATOM 0 HD23 LEU A 8 -12.895 3.785 -5.678 1.00 0.34 H new ATOM 147 N THR A 9 -9.640 8.518 -5.691 1.00 0.21 N ATOM 148 CA THR A 9 -10.165 9.863 -6.030 1.00 0.23 C ATOM 149 C THR A 9 -9.228 10.614 -6.982 1.00 0.23 C ATOM 150 O THR A 9 -9.457 11.784 -7.292 1.00 0.25 O ATOM 151 CB THR A 9 -10.366 10.715 -4.762 1.00 0.25 C ATOM 152 OG1 THR A 9 -9.121 10.864 -4.068 1.00 1.14 O ATOM 153 CG2 THR A 9 -11.394 10.078 -3.840 1.00 1.31 C ATOM 0 H THR A 9 -8.929 8.502 -4.960 1.00 0.21 H new ATOM 0 HA THR A 9 -11.124 9.707 -6.524 1.00 0.23 H new ATOM 0 HB THR A 9 -10.731 11.696 -5.065 1.00 0.25 H new ATOM 0 HG1 THR A 9 -9.258 11.408 -3.264 1.00 1.14 H new ATOM 0 HG21 THR A 9 -11.519 10.697 -2.952 1.00 1.31 H new ATOM 0 HG22 THR A 9 -12.348 9.994 -4.361 1.00 1.31 H new ATOM 0 HG23 THR A 9 -11.053 9.086 -3.545 1.00 1.31 H new ATOM 161 N GLY A 10 -8.177 9.938 -7.441 1.00 0.20 N ATOM 162 CA GLY A 10 -7.220 10.562 -8.361 1.00 0.22 C ATOM 163 C GLY A 10 -6.140 11.341 -7.633 1.00 0.21 C ATOM 164 O GLY A 10 -5.588 12.296 -8.180 1.00 0.24 O ATOM 0 H GLY A 10 -7.965 8.971 -7.197 1.00 0.20 H new ATOM 0 HA2 GLY A 10 -6.756 9.791 -8.976 1.00 0.22 H new ATOM 0 HA3 GLY A 10 -7.753 11.231 -9.037 1.00 0.22 H new ATOM 168 N LYS A 11 -5.831 10.943 -6.396 1.00 0.18 N ATOM 169 CA LYS A 11 -4.755 11.600 -5.625 1.00 0.18 C ATOM 170 C LYS A 11 -3.675 10.558 -5.262 1.00 0.14 C ATOM 171 O LYS A 11 -3.995 9.527 -4.671 1.00 0.13 O ATOM 172 CB LYS A 11 -5.330 12.263 -4.325 1.00 0.22 C ATOM 173 CG LYS A 11 -4.363 13.252 -3.601 1.00 0.78 C ATOM 174 CD LYS A 11 -3.694 14.258 -4.561 1.00 1.39 C ATOM 175 CE LYS A 11 -2.866 15.335 -3.819 1.00 1.90 C ATOM 176 NZ LYS A 11 -3.296 15.485 -2.401 1.00 2.00 N ATOM 0 H LYS A 11 -6.299 10.180 -5.906 1.00 0.18 H new ATOM 0 HA LYS A 11 -4.310 12.385 -6.236 1.00 0.18 H new ATOM 0 HB2 LYS A 11 -6.245 12.797 -4.583 1.00 0.22 H new ATOM 0 HB3 LYS A 11 -5.608 11.474 -3.626 1.00 0.22 H new ATOM 0 HG2 LYS A 11 -4.917 13.800 -2.839 1.00 0.78 H new ATOM 0 HG3 LYS A 11 -3.590 12.682 -3.085 1.00 0.78 H new ATOM 0 HD2 LYS A 11 -3.045 13.719 -5.251 1.00 1.39 H new ATOM 0 HD3 LYS A 11 -4.462 14.746 -5.161 1.00 1.39 H new ATOM 0 HE2 LYS A 11 -1.810 15.068 -3.852 1.00 1.90 H new ATOM 0 HE3 LYS A 11 -2.969 16.291 -4.333 1.00 1.90 H new ATOM 0 HZ1 LYS A 11 -2.777 16.272 -1.962 1.00 2.00 H new ATOM 0 HZ2 LYS A 11 -4.317 15.681 -2.367 1.00 2.00 H new ATOM 0 HZ3 LYS A 11 -3.095 14.606 -1.882 1.00 2.00 H new ATOM 190 N THR A 12 -2.405 10.813 -5.601 1.00 0.14 N ATOM 191 CA THR A 12 -1.323 9.857 -5.266 1.00 0.12 C ATOM 192 C THR A 12 -0.399 10.436 -4.189 1.00 0.13 C ATOM 193 O THR A 12 -0.158 11.643 -4.174 1.00 0.15 O ATOM 194 CB THR A 12 -0.480 9.490 -6.504 1.00 0.14 C ATOM 195 OG1 THR A 12 0.278 8.306 -6.236 1.00 0.14 O ATOM 196 CG2 THR A 12 0.470 10.615 -6.869 1.00 0.20 C ATOM 0 H THR A 12 -2.098 11.651 -6.096 1.00 0.14 H new ATOM 0 HA THR A 12 -1.806 8.954 -4.891 1.00 0.12 H new ATOM 0 HB THR A 12 -1.159 9.320 -7.340 1.00 0.14 H new ATOM 0 HG1 THR A 12 0.077 7.987 -5.331 1.00 0.14 H new ATOM 0 HG21 THR A 12 1.052 10.330 -7.745 1.00 0.20 H new ATOM 0 HG22 THR A 12 -0.102 11.516 -7.091 1.00 0.20 H new ATOM 0 HG23 THR A 12 1.143 10.808 -6.034 1.00 0.20 H new ATOM 204 N ILE A 13 0.116 9.595 -3.275 1.00 0.13 N ATOM 205 CA ILE A 13 1.002 10.135 -2.209 1.00 0.16 C ATOM 206 C ILE A 13 2.401 9.497 -2.265 1.00 0.18 C ATOM 207 O ILE A 13 2.566 8.381 -2.761 1.00 0.18 O ATOM 208 CB ILE A 13 0.445 9.889 -0.769 1.00 0.18 C ATOM 209 CG1 ILE A 13 -1.035 10.287 -0.620 1.00 0.15 C ATOM 210 CG2 ILE A 13 1.270 10.634 0.277 1.00 0.26 C ATOM 211 CD1 ILE A 13 -1.652 9.582 0.559 1.00 0.16 C ATOM 0 H ILE A 13 -0.049 8.589 -3.243 1.00 0.13 H new ATOM 0 HA ILE A 13 1.051 11.207 -2.402 1.00 0.16 H new ATOM 0 HB ILE A 13 0.522 8.814 -0.604 1.00 0.18 H new ATOM 0 HG12 ILE A 13 -1.117 11.366 -0.490 1.00 0.15 H new ATOM 0 HG13 ILE A 13 -1.580 10.033 -1.529 1.00 0.15 H new ATOM 0 HG21 ILE A 13 0.858 10.444 1.268 1.00 0.26 H new ATOM 0 HG22 ILE A 13 2.303 10.287 0.240 1.00 0.26 H new ATOM 0 HG23 ILE A 13 1.239 11.704 0.071 1.00 0.26 H new ATOM 0 HD11 ILE A 13 -2.698 9.874 0.651 1.00 0.16 H new ATOM 0 HD12 ILE A 13 -1.588 8.504 0.413 1.00 0.16 H new ATOM 0 HD13 ILE A 13 -1.117 9.857 1.468 1.00 0.16 H new ATOM 223 N THR A 14 3.402 10.221 -1.753 1.00 0.20 N ATOM 224 CA THR A 14 4.789 9.712 -1.695 1.00 0.24 C ATOM 225 C THR A 14 5.021 9.212 -0.260 1.00 0.25 C ATOM 226 O THR A 14 4.929 10.007 0.677 1.00 0.26 O ATOM 227 CB THR A 14 5.831 10.803 -2.076 1.00 0.29 C ATOM 228 OG1 THR A 14 5.899 10.926 -3.502 1.00 0.49 O ATOM 229 CG2 THR A 14 7.213 10.455 -1.542 1.00 0.63 C ATOM 0 H THR A 14 3.285 11.160 -1.372 1.00 0.20 H new ATOM 0 HA THR A 14 4.920 8.908 -2.420 1.00 0.24 H new ATOM 0 HB THR A 14 5.512 11.745 -1.630 1.00 0.29 H new ATOM 0 HG1 THR A 14 6.554 11.615 -3.740 1.00 0.49 H new ATOM 0 HG21 THR A 14 7.919 11.236 -1.824 1.00 0.63 H new ATOM 0 HG22 THR A 14 7.174 10.376 -0.456 1.00 0.63 H new ATOM 0 HG23 THR A 14 7.537 9.503 -1.963 1.00 0.63 H new ATOM 237 N LEU A 15 5.320 7.919 -0.057 1.00 0.26 N ATOM 238 CA LEU A 15 5.459 7.399 1.284 1.00 0.30 C ATOM 239 C LEU A 15 6.862 6.816 1.541 1.00 0.32 C ATOM 240 O LEU A 15 7.532 6.325 0.619 1.00 0.30 O ATOM 241 CB LEU A 15 4.365 6.344 1.562 1.00 0.30 C ATOM 242 CG LEU A 15 4.130 6.138 3.019 1.00 0.35 C ATOM 243 CD1 LEU A 15 2.703 5.793 3.340 1.00 0.67 C ATOM 244 CD2 LEU A 15 5.013 5.049 3.478 1.00 0.66 C ATOM 0 H LEU A 15 5.465 7.236 -0.800 1.00 0.26 H new ATOM 0 HA LEU A 15 5.333 8.233 1.975 1.00 0.30 H new ATOM 0 HB2 LEU A 15 3.435 6.656 1.087 1.00 0.30 H new ATOM 0 HB3 LEU A 15 4.653 5.397 1.106 1.00 0.30 H new ATOM 0 HG LEU A 15 4.348 7.075 3.531 1.00 0.35 H new ATOM 0 HD11 LEU A 15 2.595 5.655 4.416 1.00 0.67 H new ATOM 0 HD12 LEU A 15 2.050 6.601 3.010 1.00 0.67 H new ATOM 0 HD13 LEU A 15 2.427 4.872 2.827 1.00 0.67 H new ATOM 0 HD21 LEU A 15 4.858 4.880 4.544 1.00 0.66 H new ATOM 0 HD22 LEU A 15 4.781 4.137 2.928 1.00 0.66 H new ATOM 0 HD23 LEU A 15 6.053 5.325 3.302 1.00 0.66 H new ATOM 256 N GLU A 16 7.269 6.862 2.819 1.00 0.37 N ATOM 257 CA GLU A 16 8.587 6.379 3.262 1.00 0.40 C ATOM 258 C GLU A 16 8.407 4.967 3.852 1.00 0.39 C ATOM 259 O GLU A 16 7.713 4.815 4.858 1.00 0.42 O ATOM 260 CB GLU A 16 9.192 7.338 4.353 1.00 0.45 C ATOM 261 CG GLU A 16 10.629 6.930 4.843 1.00 0.48 C ATOM 262 CD GLU A 16 10.578 5.841 5.897 1.00 0.48 C ATOM 263 OE1 GLU A 16 10.295 6.164 7.071 1.00 0.51 O ATOM 264 OE2 GLU A 16 10.822 4.666 5.551 1.00 0.46 O ATOM 0 H GLU A 16 6.694 7.235 3.575 1.00 0.37 H new ATOM 0 HA GLU A 16 9.273 6.356 2.415 1.00 0.40 H new ATOM 0 HB2 GLU A 16 9.231 8.350 3.950 1.00 0.45 H new ATOM 0 HB3 GLU A 16 8.521 7.363 5.212 1.00 0.45 H new ATOM 0 HG2 GLU A 16 11.218 6.586 3.993 1.00 0.48 H new ATOM 0 HG3 GLU A 16 11.136 7.805 5.249 1.00 0.48 H new ATOM 271 N VAL A 17 9.020 3.932 3.257 1.00 0.37 N ATOM 272 CA VAL A 17 8.822 2.558 3.760 1.00 0.35 C ATOM 273 C VAL A 17 10.167 1.892 4.010 1.00 0.34 C ATOM 274 O VAL A 17 11.192 2.435 3.641 1.00 0.35 O ATOM 275 CB VAL A 17 8.030 1.677 2.734 1.00 0.35 C ATOM 276 CG1 VAL A 17 6.709 2.318 2.376 1.00 0.34 C ATOM 277 CG2 VAL A 17 8.844 1.458 1.468 1.00 0.39 C ATOM 0 H VAL A 17 9.640 4.011 2.451 1.00 0.37 H new ATOM 0 HA VAL A 17 8.251 2.635 4.685 1.00 0.35 H new ATOM 0 HB VAL A 17 7.840 0.714 3.208 1.00 0.35 H new ATOM 0 HG11 VAL A 17 6.180 1.686 1.663 1.00 0.34 H new ATOM 0 HG12 VAL A 17 6.105 2.434 3.276 1.00 0.34 H new ATOM 0 HG13 VAL A 17 6.888 3.297 1.931 1.00 0.34 H new ATOM 0 HG21 VAL A 17 8.274 0.844 0.771 1.00 0.39 H new ATOM 0 HG22 VAL A 17 9.065 2.420 1.007 1.00 0.39 H new ATOM 0 HG23 VAL A 17 9.777 0.952 1.718 1.00 0.39 H new ATOM 287 N GLU A 18 10.179 0.774 4.729 1.00 0.34 N ATOM 288 CA GLU A 18 11.437 0.068 4.967 1.00 0.37 C ATOM 289 C GLU A 18 11.200 -1.460 4.960 1.00 0.41 C ATOM 290 O GLU A 18 10.244 -1.939 5.569 1.00 0.38 O ATOM 291 CB GLU A 18 12.095 0.513 6.298 1.00 0.36 C ATOM 292 CG GLU A 18 11.187 0.413 7.561 1.00 0.36 C ATOM 293 CD GLU A 18 10.498 1.731 7.856 1.00 0.46 C ATOM 294 OE1 GLU A 18 9.403 1.966 7.305 1.00 0.51 O ATOM 295 OE2 GLU A 18 11.055 2.530 8.639 1.00 0.59 O ATOM 0 H GLU A 18 9.355 0.344 5.149 1.00 0.34 H new ATOM 0 HA GLU A 18 12.124 0.323 4.160 1.00 0.37 H new ATOM 0 HB2 GLU A 18 12.986 -0.093 6.463 1.00 0.36 H new ATOM 0 HB3 GLU A 18 12.427 1.546 6.192 1.00 0.36 H new ATOM 0 HG2 GLU A 18 10.438 -0.365 7.411 1.00 0.36 H new ATOM 0 HG3 GLU A 18 11.788 0.115 8.420 1.00 0.36 H new ATOM 302 N SER A 19 12.076 -2.215 4.280 1.00 0.48 N ATOM 303 CA SER A 19 11.963 -3.677 4.163 1.00 0.56 C ATOM 304 C SER A 19 11.587 -4.410 5.460 1.00 0.55 C ATOM 305 O SER A 19 11.073 -5.526 5.397 1.00 0.59 O ATOM 306 CB SER A 19 13.282 -4.249 3.644 1.00 0.68 C ATOM 307 OG SER A 19 13.431 -5.599 4.034 1.00 1.16 O ATOM 0 H SER A 19 12.885 -1.828 3.794 1.00 0.48 H new ATOM 0 HA SER A 19 11.139 -3.846 3.470 1.00 0.56 H new ATOM 0 HB2 SER A 19 13.313 -4.174 2.557 1.00 0.68 H new ATOM 0 HB3 SER A 19 14.115 -3.661 4.028 1.00 0.68 H new ATOM 0 HG SER A 19 14.366 -5.769 4.275 1.00 1.16 H new ATOM 313 N SER A 20 11.842 -3.818 6.626 1.00 0.52 N ATOM 314 CA SER A 20 11.544 -4.512 7.891 1.00 0.53 C ATOM 315 C SER A 20 10.174 -4.141 8.469 1.00 0.45 C ATOM 316 O SER A 20 9.606 -4.918 9.239 1.00 0.47 O ATOM 317 CB SER A 20 12.652 -4.247 8.950 1.00 0.60 C ATOM 318 OG SER A 20 12.429 -2.999 9.586 1.00 0.55 O ATOM 0 H SER A 20 12.243 -2.886 6.728 1.00 0.52 H new ATOM 0 HA SER A 20 11.519 -5.575 7.651 1.00 0.53 H new ATOM 0 HB2 SER A 20 12.656 -5.046 9.691 1.00 0.60 H new ATOM 0 HB3 SER A 20 13.631 -4.251 8.472 1.00 0.60 H new ATOM 0 HG SER A 20 13.130 -2.841 10.252 1.00 0.55 H new ATOM 324 N ASP A 21 9.634 -2.976 8.115 1.00 0.37 N ATOM 325 CA ASP A 21 8.316 -2.581 8.683 1.00 0.32 C ATOM 326 C ASP A 21 7.190 -3.423 8.064 1.00 0.26 C ATOM 327 O ASP A 21 7.248 -3.789 6.890 1.00 0.25 O ATOM 328 CB ASP A 21 7.983 -1.067 8.450 1.00 0.32 C ATOM 329 CG ASP A 21 7.181 -0.495 9.602 1.00 0.58 C ATOM 330 OD1 ASP A 21 6.199 -1.144 10.020 1.00 1.20 O ATOM 331 OD2 ASP A 21 7.533 0.601 10.085 1.00 1.01 O ATOM 0 H ASP A 21 10.053 -2.306 7.469 1.00 0.37 H new ATOM 0 HA ASP A 21 8.385 -2.756 9.757 1.00 0.32 H new ATOM 0 HB2 ASP A 21 8.908 -0.503 8.333 1.00 0.32 H new ATOM 0 HB3 ASP A 21 7.422 -0.955 7.522 1.00 0.32 H new ATOM 336 N THR A 22 6.165 -3.722 8.873 1.00 0.24 N ATOM 337 CA THR A 22 5.009 -4.496 8.417 1.00 0.20 C ATOM 338 C THR A 22 4.103 -3.637 7.523 1.00 0.19 C ATOM 339 O THR A 22 3.950 -2.443 7.775 1.00 0.20 O ATOM 340 CB THR A 22 4.179 -5.018 9.605 1.00 0.20 C ATOM 341 OG1 THR A 22 3.945 -3.960 10.543 1.00 0.93 O ATOM 342 CG2 THR A 22 4.883 -6.174 10.297 1.00 0.90 C ATOM 0 H THR A 22 6.116 -3.437 9.851 1.00 0.24 H new ATOM 0 HA THR A 22 5.393 -5.344 7.850 1.00 0.20 H new ATOM 0 HB THR A 22 3.225 -5.378 9.220 1.00 0.20 H new ATOM 0 HG1 THR A 22 3.415 -4.300 11.294 1.00 0.93 H new ATOM 0 HG21 THR A 22 4.275 -6.523 11.132 1.00 0.90 H new ATOM 0 HG22 THR A 22 5.028 -6.989 9.588 1.00 0.90 H new ATOM 0 HG23 THR A 22 5.852 -5.840 10.668 1.00 0.90 H new ATOM 350 N ILE A 23 3.500 -4.229 6.480 1.00 0.20 N ATOM 351 CA ILE A 23 2.642 -3.469 5.576 1.00 0.22 C ATOM 352 C ILE A 23 1.483 -2.771 6.331 1.00 0.21 C ATOM 353 O ILE A 23 1.083 -1.677 5.929 1.00 0.22 O ATOM 354 CB ILE A 23 2.083 -4.355 4.432 1.00 0.26 C ATOM 355 CG1 ILE A 23 3.232 -4.849 3.549 1.00 0.40 C ATOM 356 CG2 ILE A 23 1.070 -3.579 3.600 1.00 0.42 C ATOM 357 CD1 ILE A 23 2.816 -5.893 2.537 1.00 1.40 C ATOM 0 H ILE A 23 3.592 -5.218 6.249 1.00 0.20 H new ATOM 0 HA ILE A 23 3.269 -2.696 5.131 1.00 0.22 H new ATOM 0 HB ILE A 23 1.577 -5.215 4.870 1.00 0.26 H new ATOM 0 HG12 ILE A 23 3.666 -3.999 3.023 1.00 0.40 H new ATOM 0 HG13 ILE A 23 4.015 -5.263 4.185 1.00 0.40 H new ATOM 0 HG21 ILE A 23 0.689 -4.217 2.803 1.00 0.42 H new ATOM 0 HG22 ILE A 23 0.244 -3.261 4.236 1.00 0.42 H new ATOM 0 HG23 ILE A 23 1.551 -2.703 3.165 1.00 0.42 H new ATOM 0 HD11 ILE A 23 3.682 -6.195 1.948 1.00 1.40 H new ATOM 0 HD12 ILE A 23 2.410 -6.761 3.056 1.00 1.40 H new ATOM 0 HD13 ILE A 23 2.056 -5.477 1.876 1.00 1.40 H new ATOM 369 N ASP A 24 0.928 -3.364 7.424 1.00 0.19 N ATOM 370 CA ASP A 24 -0.180 -2.684 8.130 1.00 0.19 C ATOM 371 C ASP A 24 0.264 -1.322 8.677 1.00 0.17 C ATOM 372 O ASP A 24 -0.432 -0.313 8.502 1.00 0.17 O ATOM 373 CB ASP A 24 -0.679 -3.545 9.293 1.00 0.20 C ATOM 374 CG ASP A 24 -1.863 -2.922 10.007 1.00 0.99 C ATOM 375 OD1 ASP A 24 -3.010 -3.158 9.572 1.00 1.80 O ATOM 376 OD2 ASP A 24 -1.642 -2.198 11.000 1.00 0.94 O ATOM 0 H ASP A 24 1.214 -4.262 7.814 1.00 0.19 H new ATOM 0 HA ASP A 24 -0.983 -2.533 7.409 1.00 0.19 H new ATOM 0 HB2 ASP A 24 -0.961 -4.529 8.918 1.00 0.20 H new ATOM 0 HB3 ASP A 24 0.133 -3.695 10.005 1.00 0.20 H new ATOM 381 N ASN A 25 1.426 -1.288 9.324 1.00 0.17 N ATOM 382 CA ASN A 25 1.956 -0.032 9.870 1.00 0.18 C ATOM 383 C ASN A 25 2.017 1.058 8.792 1.00 0.18 C ATOM 384 O ASN A 25 1.633 2.208 9.053 1.00 0.18 O ATOM 385 CB ASN A 25 3.341 -0.227 10.553 1.00 0.20 C ATOM 386 CG ASN A 25 3.928 1.108 11.089 1.00 0.22 C ATOM 387 OD1 ASN A 25 4.396 2.028 10.196 1.00 0.24 O flip ATOM 388 ND2 ASN A 25 3.945 1.323 12.301 1.00 0.25 N flip ATOM 0 H ASN A 25 2.017 -2.104 9.484 1.00 0.17 H new ATOM 0 HA ASN A 25 1.263 0.297 10.644 1.00 0.18 H new ATOM 0 HB2 ASN A 25 3.241 -0.934 11.377 1.00 0.20 H new ATOM 0 HB3 ASN A 25 4.037 -0.666 9.839 1.00 0.20 H new ATOM 0 HD21 ASN A 25 3.590 0.620 12.949 1.00 0.25 H new ATOM 0 HD22 ASN A 25 4.315 2.204 12.657 1.00 0.25 H new ATOM 395 N VAL A 26 2.478 0.731 7.577 1.00 0.20 N ATOM 396 CA VAL A 26 2.577 1.761 6.560 1.00 0.22 C ATOM 397 C VAL A 26 1.184 2.188 6.105 1.00 0.20 C ATOM 398 O VAL A 26 0.946 3.370 5.812 1.00 0.20 O ATOM 399 CB VAL A 26 3.392 1.295 5.330 1.00 0.28 C ATOM 400 CG1 VAL A 26 4.621 2.165 5.150 1.00 0.37 C ATOM 401 CG2 VAL A 26 3.801 -0.163 5.457 1.00 0.24 C ATOM 0 H VAL A 26 2.775 -0.202 7.291 1.00 0.20 H new ATOM 0 HA VAL A 26 3.100 2.604 7.012 1.00 0.22 H new ATOM 0 HB VAL A 26 2.753 1.393 4.452 1.00 0.28 H new ATOM 0 HG11 VAL A 26 5.184 1.824 4.281 1.00 0.37 H new ATOM 0 HG12 VAL A 26 4.315 3.201 5.001 1.00 0.37 H new ATOM 0 HG13 VAL A 26 5.249 2.096 6.038 1.00 0.37 H new ATOM 0 HG21 VAL A 26 4.372 -0.459 4.577 1.00 0.24 H new ATOM 0 HG22 VAL A 26 4.415 -0.292 6.348 1.00 0.24 H new ATOM 0 HG23 VAL A 26 2.910 -0.785 5.537 1.00 0.24 H new ATOM 411 N LYS A 27 0.253 1.232 6.080 1.00 0.19 N ATOM 412 CA LYS A 27 -1.123 1.537 5.703 1.00 0.20 C ATOM 413 C LYS A 27 -1.709 2.557 6.667 1.00 0.18 C ATOM 414 O LYS A 27 -2.604 3.326 6.311 1.00 0.18 O ATOM 415 CB LYS A 27 -2.015 0.281 5.660 1.00 0.25 C ATOM 416 CG LYS A 27 -1.527 -0.768 4.676 1.00 0.60 C ATOM 417 CD LYS A 27 -2.689 -1.516 4.040 1.00 1.21 C ATOM 418 CE LYS A 27 -2.203 -2.549 3.037 1.00 2.13 C ATOM 419 NZ LYS A 27 -3.332 -3.202 2.320 1.00 2.91 N ATOM 0 H LYS A 27 0.426 0.254 6.313 1.00 0.19 H new ATOM 0 HA LYS A 27 -1.099 1.949 4.694 1.00 0.20 H new ATOM 0 HB2 LYS A 27 -2.060 -0.158 6.656 1.00 0.25 H new ATOM 0 HB3 LYS A 27 -3.031 0.574 5.394 1.00 0.25 H new ATOM 0 HG2 LYS A 27 -0.931 -0.290 3.899 1.00 0.60 H new ATOM 0 HG3 LYS A 27 -0.875 -1.475 5.189 1.00 0.60 H new ATOM 0 HD2 LYS A 27 -3.275 -2.008 4.816 1.00 1.21 H new ATOM 0 HD3 LYS A 27 -3.351 -0.807 3.542 1.00 1.21 H new ATOM 0 HE2 LYS A 27 -1.543 -2.070 2.314 1.00 2.13 H new ATOM 0 HE3 LYS A 27 -1.614 -3.307 3.553 1.00 2.13 H new ATOM 0 HZ1 LYS A 27 -2.965 -3.730 1.502 1.00 2.91 H new ATOM 0 HZ2 LYS A 27 -3.820 -3.857 2.964 1.00 2.91 H new ATOM 0 HZ3 LYS A 27 -4.001 -2.476 1.992 1.00 2.91 H new ATOM 433 N SER A 28 -1.220 2.554 7.908 1.00 0.17 N ATOM 434 CA SER A 28 -1.741 3.514 8.883 1.00 0.18 C ATOM 435 C SER A 28 -1.029 4.865 8.798 1.00 0.18 C ATOM 436 O SER A 28 -1.674 5.891 9.010 1.00 0.19 O ATOM 437 CB SER A 28 -1.694 2.979 10.338 1.00 0.21 C ATOM 438 OG SER A 28 -0.491 2.273 10.586 1.00 0.22 O ATOM 0 H SER A 28 -0.494 1.926 8.253 1.00 0.17 H new ATOM 0 HA SER A 28 -2.788 3.658 8.617 1.00 0.18 H new ATOM 0 HB2 SER A 28 -1.781 3.811 11.037 1.00 0.21 H new ATOM 0 HB3 SER A 28 -2.547 2.323 10.515 1.00 0.21 H new ATOM 0 HG SER A 28 0.199 2.570 9.956 1.00 0.22 H new ATOM 444 N LYS A 29 0.286 4.913 8.492 1.00 0.19 N ATOM 445 CA LYS A 29 0.920 6.242 8.412 1.00 0.21 C ATOM 446 C LYS A 29 0.251 7.021 7.285 1.00 0.19 C ATOM 447 O LYS A 29 0.066 8.245 7.360 1.00 0.20 O ATOM 448 CB LYS A 29 2.473 6.190 8.169 1.00 0.25 C ATOM 449 CG LYS A 29 3.226 7.528 8.514 1.00 0.30 C ATOM 450 CD LYS A 29 4.734 7.340 8.848 1.00 0.36 C ATOM 451 CE LYS A 29 5.298 6.041 8.288 1.00 0.56 C ATOM 452 NZ LYS A 29 6.770 5.939 8.498 1.00 1.71 N ATOM 0 H LYS A 29 0.890 4.111 8.309 1.00 0.19 H new ATOM 0 HA LYS A 29 0.783 6.729 9.378 1.00 0.21 H new ATOM 0 HB2 LYS A 29 2.896 5.384 8.768 1.00 0.25 H new ATOM 0 HB3 LYS A 29 2.658 5.942 7.124 1.00 0.25 H new ATOM 0 HG2 LYS A 29 3.134 8.212 7.670 1.00 0.30 H new ATOM 0 HG3 LYS A 29 2.733 8.001 9.363 1.00 0.30 H new ATOM 0 HD2 LYS A 29 5.299 8.181 8.446 1.00 0.36 H new ATOM 0 HD3 LYS A 29 4.868 7.354 9.930 1.00 0.36 H new ATOM 0 HE2 LYS A 29 4.804 5.195 8.765 1.00 0.56 H new ATOM 0 HE3 LYS A 29 5.078 5.979 7.222 1.00 0.56 H new ATOM 0 HZ1 LYS A 29 7.116 5.041 8.103 1.00 1.71 H new ATOM 0 HZ2 LYS A 29 7.244 6.732 8.021 1.00 1.71 H new ATOM 0 HZ3 LYS A 29 6.979 5.972 9.516 1.00 1.71 H new ATOM 466 N ILE A 30 -0.153 6.282 6.250 1.00 0.17 N ATOM 467 CA ILE A 30 -0.847 6.905 5.137 1.00 0.17 C ATOM 468 C ILE A 30 -2.252 7.293 5.606 1.00 0.16 C ATOM 469 O ILE A 30 -2.665 8.426 5.369 1.00 0.17 O ATOM 470 CB ILE A 30 -0.911 5.996 3.871 1.00 0.19 C ATOM 471 CG1 ILE A 30 -1.422 6.802 2.675 1.00 0.81 C ATOM 472 CG2 ILE A 30 -1.798 4.788 4.105 1.00 0.76 C ATOM 473 CD1 ILE A 30 -1.238 6.100 1.346 1.00 0.92 C ATOM 0 H ILE A 30 -0.013 5.275 6.165 1.00 0.17 H new ATOM 0 HA ILE A 30 -0.287 7.789 4.833 1.00 0.17 H new ATOM 0 HB ILE A 30 0.096 5.637 3.660 1.00 0.19 H new ATOM 0 HG12 ILE A 30 -2.481 7.017 2.819 1.00 0.81 H new ATOM 0 HG13 ILE A 30 -0.903 7.760 2.645 1.00 0.81 H new ATOM 0 HG21 ILE A 30 -1.822 4.174 3.204 1.00 0.76 H new ATOM 0 HG22 ILE A 30 -1.402 4.201 4.934 1.00 0.76 H new ATOM 0 HG23 ILE A 30 -2.808 5.119 4.345 1.00 0.76 H new ATOM 0 HD11 ILE A 30 -1.623 6.731 0.545 1.00 0.92 H new ATOM 0 HD12 ILE A 30 -0.178 5.909 1.179 1.00 0.92 H new ATOM 0 HD13 ILE A 30 -1.780 5.155 1.356 1.00 0.92 H new ATOM 485 N GLN A 31 -3.009 6.381 6.277 1.00 0.17 N ATOM 486 CA GLN A 31 -4.335 6.798 6.770 1.00 0.19 C ATOM 487 C GLN A 31 -4.209 8.160 7.522 1.00 0.20 C ATOM 488 O GLN A 31 -5.072 9.018 7.375 1.00 0.22 O ATOM 489 CB GLN A 31 -5.061 5.657 7.647 1.00 0.22 C ATOM 490 CG GLN A 31 -6.122 6.156 8.687 1.00 0.32 C ATOM 491 CD GLN A 31 -5.492 6.865 9.874 1.00 1.09 C ATOM 492 OE1 GLN A 31 -5.430 8.093 9.921 1.00 1.33 O ATOM 493 NE2 GLN A 31 -5.016 6.088 10.840 1.00 2.22 N ATOM 0 H GLN A 31 -2.741 5.417 6.476 1.00 0.17 H new ATOM 0 HA GLN A 31 -4.992 6.944 5.912 1.00 0.19 H new ATOM 0 HB2 GLN A 31 -5.550 4.960 6.966 1.00 0.22 H new ATOM 0 HB3 GLN A 31 -4.295 5.096 8.181 1.00 0.22 H new ATOM 0 HG2 GLN A 31 -6.819 6.833 8.193 1.00 0.32 H new ATOM 0 HG3 GLN A 31 -6.703 5.305 9.044 1.00 0.32 H new ATOM 0 HE21 GLN A 31 -5.088 5.074 10.761 1.00 2.22 H new ATOM 0 HE22 GLN A 31 -4.578 6.506 11.661 1.00 2.22 H new ATOM 502 N ASP A 32 -3.148 8.369 8.340 1.00 0.20 N ATOM 503 CA ASP A 32 -2.954 9.645 9.034 1.00 0.22 C ATOM 504 C ASP A 32 -2.784 10.802 8.053 1.00 0.21 C ATOM 505 O ASP A 32 -3.368 11.871 8.230 1.00 0.22 O ATOM 506 CB ASP A 32 -1.736 9.568 9.961 1.00 0.23 C ATOM 507 CG ASP A 32 -1.987 8.692 11.173 1.00 0.25 C ATOM 508 OD1 ASP A 32 -1.758 7.469 11.083 1.00 0.36 O ATOM 509 OD2 ASP A 32 -2.412 9.233 12.217 1.00 0.27 O ATOM 0 H ASP A 32 -2.427 7.673 8.527 1.00 0.20 H new ATOM 0 HA ASP A 32 -3.850 9.834 9.626 1.00 0.22 H new ATOM 0 HB2 ASP A 32 -0.883 9.178 9.405 1.00 0.23 H new ATOM 0 HB3 ASP A 32 -1.470 10.572 10.291 1.00 0.23 H new ATOM 514 N LYS A 33 -1.979 10.576 7.018 1.00 0.19 N ATOM 515 CA LYS A 33 -1.701 11.657 6.022 1.00 0.19 C ATOM 516 C LYS A 33 -2.925 11.970 5.142 1.00 0.18 C ATOM 517 O LYS A 33 -3.401 13.105 5.154 1.00 0.19 O ATOM 518 CB LYS A 33 -0.443 11.360 5.125 1.00 0.22 C ATOM 519 CG LYS A 33 0.458 12.598 4.811 1.00 0.31 C ATOM 520 CD LYS A 33 1.504 12.368 3.673 1.00 0.39 C ATOM 521 CE LYS A 33 2.736 11.538 4.115 1.00 0.81 C ATOM 522 NZ LYS A 33 2.399 10.553 5.181 1.00 1.81 N ATOM 0 H LYS A 33 -1.511 9.689 6.832 1.00 0.19 H new ATOM 0 HA LYS A 33 -1.474 12.542 6.617 1.00 0.19 H new ATOM 0 HB2 LYS A 33 0.166 10.604 5.620 1.00 0.22 H new ATOM 0 HB3 LYS A 33 -0.782 10.929 4.183 1.00 0.22 H new ATOM 0 HG2 LYS A 33 -0.182 13.436 4.535 1.00 0.31 H new ATOM 0 HG3 LYS A 33 0.986 12.886 5.720 1.00 0.31 H new ATOM 0 HD2 LYS A 33 1.016 11.861 2.840 1.00 0.39 H new ATOM 0 HD3 LYS A 33 1.843 13.336 3.303 1.00 0.39 H new ATOM 0 HE2 LYS A 33 3.145 11.012 3.253 1.00 0.81 H new ATOM 0 HE3 LYS A 33 3.514 12.210 4.477 1.00 0.81 H new ATOM 0 HZ1 LYS A 33 3.253 10.021 5.445 1.00 1.81 H new ATOM 0 HZ2 LYS A 33 2.033 11.055 6.015 1.00 1.81 H new ATOM 0 HZ3 LYS A 33 1.676 9.894 4.829 1.00 1.81 H new ATOM 536 N GLU A 34 -3.445 10.998 4.384 1.00 0.17 N ATOM 537 CA GLU A 34 -4.601 11.290 3.501 1.00 0.18 C ATOM 538 C GLU A 34 -5.919 10.674 4.013 1.00 0.21 C ATOM 539 O GLU A 34 -6.991 11.086 3.565 1.00 0.24 O ATOM 540 CB GLU A 34 -4.326 10.908 2.012 1.00 0.22 C ATOM 541 CG GLU A 34 -4.972 9.582 1.474 1.00 0.65 C ATOM 542 CD GLU A 34 -4.528 8.353 2.250 1.00 1.79 C ATOM 543 OE1 GLU A 34 -4.222 8.475 3.450 1.00 2.37 O ATOM 544 OE2 GLU A 34 -4.486 7.262 1.646 1.00 2.29 O ATOM 0 H GLU A 34 -3.107 10.036 4.356 1.00 0.17 H new ATOM 0 HA GLU A 34 -4.731 12.372 3.535 1.00 0.18 H new ATOM 0 HB2 GLU A 34 -4.672 11.730 1.384 1.00 0.22 H new ATOM 0 HB3 GLU A 34 -3.247 10.836 1.877 1.00 0.22 H new ATOM 0 HG2 GLU A 34 -6.058 9.666 1.525 1.00 0.65 H new ATOM 0 HG3 GLU A 34 -4.711 9.456 0.423 1.00 0.65 H new ATOM 551 N GLY A 35 -5.871 9.697 4.941 1.00 0.22 N ATOM 552 CA GLY A 35 -7.118 9.152 5.469 1.00 0.26 C ATOM 553 C GLY A 35 -7.657 7.841 4.828 1.00 0.29 C ATOM 554 O GLY A 35 -8.825 7.536 5.073 1.00 0.35 O ATOM 0 H GLY A 35 -5.017 9.289 5.321 1.00 0.22 H new ATOM 0 HA2 GLY A 35 -6.982 8.974 6.536 1.00 0.26 H new ATOM 0 HA3 GLY A 35 -7.888 9.917 5.369 1.00 0.26 H new ATOM 558 N ILE A 36 -6.898 7.030 4.017 1.00 0.27 N ATOM 559 CA ILE A 36 -7.529 5.804 3.477 1.00 0.32 C ATOM 560 C ILE A 36 -7.544 4.736 4.583 1.00 0.31 C ATOM 561 O ILE A 36 -6.491 4.393 5.117 1.00 0.26 O ATOM 562 CB ILE A 36 -6.821 5.238 2.181 1.00 0.34 C ATOM 563 CG1 ILE A 36 -7.727 4.274 1.454 1.00 0.42 C ATOM 564 CG2 ILE A 36 -5.494 4.521 2.490 1.00 0.30 C ATOM 565 CD1 ILE A 36 -7.201 3.906 0.087 1.00 0.95 C ATOM 0 H ILE A 36 -5.928 7.194 3.747 1.00 0.27 H new ATOM 0 HA ILE A 36 -8.540 6.067 3.167 1.00 0.32 H new ATOM 0 HB ILE A 36 -6.605 6.104 1.556 1.00 0.34 H new ATOM 0 HG12 ILE A 36 -7.843 3.369 2.051 1.00 0.42 H new ATOM 0 HG13 ILE A 36 -8.717 4.718 1.351 1.00 0.42 H new ATOM 0 HG21 ILE A 36 -5.054 4.154 1.563 1.00 0.30 H new ATOM 0 HG22 ILE A 36 -4.806 5.219 2.967 1.00 0.30 H new ATOM 0 HG23 ILE A 36 -5.681 3.682 3.160 1.00 0.30 H new ATOM 0 HD11 ILE A 36 -7.890 3.211 -0.393 1.00 0.95 H new ATOM 0 HD12 ILE A 36 -7.110 4.805 -0.522 1.00 0.95 H new ATOM 0 HD13 ILE A 36 -6.223 3.436 0.188 1.00 0.95 H new ATOM 577 N PRO A 37 -8.722 4.219 4.987 1.00 0.37 N ATOM 578 CA PRO A 37 -8.782 3.189 6.041 1.00 0.39 C ATOM 579 C PRO A 37 -7.899 1.986 5.658 1.00 0.36 C ATOM 580 O PRO A 37 -8.120 1.377 4.609 1.00 0.35 O ATOM 581 CB PRO A 37 -10.294 2.785 6.025 1.00 0.45 C ATOM 582 CG PRO A 37 -10.975 4.022 5.553 1.00 0.49 C ATOM 583 CD PRO A 37 -10.064 4.602 4.505 1.00 0.45 C ATOM 0 HA PRO A 37 -8.430 3.530 7.015 1.00 0.39 H new ATOM 0 HB2 PRO A 37 -10.479 1.944 5.356 1.00 0.45 H new ATOM 0 HB3 PRO A 37 -10.641 2.487 7.014 1.00 0.45 H new ATOM 0 HG2 PRO A 37 -11.958 3.796 5.139 1.00 0.49 H new ATOM 0 HG3 PRO A 37 -11.128 4.724 6.373 1.00 0.49 H new ATOM 0 HD2 PRO A 37 -10.271 4.191 3.517 1.00 0.45 H new ATOM 0 HD3 PRO A 37 -10.173 5.684 4.429 1.00 0.45 H new ATOM 591 N PRO A 38 -6.922 1.582 6.512 1.00 0.35 N ATOM 592 CA PRO A 38 -6.032 0.468 6.170 1.00 0.33 C ATOM 593 C PRO A 38 -6.772 -0.850 5.861 1.00 0.32 C ATOM 594 O PRO A 38 -6.396 -1.540 4.914 1.00 0.32 O ATOM 595 CB PRO A 38 -5.039 0.349 7.375 1.00 0.34 C ATOM 596 CG PRO A 38 -5.760 1.094 8.545 1.00 0.36 C ATOM 597 CD PRO A 38 -6.617 2.173 7.835 1.00 0.38 C ATOM 0 HA PRO A 38 -5.506 0.666 5.236 1.00 0.33 H new ATOM 0 HB2 PRO A 38 -4.843 -0.693 7.628 1.00 0.34 H new ATOM 0 HB3 PRO A 38 -4.077 0.807 7.145 1.00 0.34 H new ATOM 0 HG2 PRO A 38 -6.380 0.414 9.129 1.00 0.36 H new ATOM 0 HG3 PRO A 38 -5.044 1.543 9.233 1.00 0.36 H new ATOM 0 HD2 PRO A 38 -7.527 2.390 8.394 1.00 0.38 H new ATOM 0 HD3 PRO A 38 -6.073 3.112 7.736 1.00 0.38 H new ATOM 605 N ASP A 39 -7.807 -1.226 6.634 1.00 0.32 N ATOM 606 CA ASP A 39 -8.511 -2.482 6.356 1.00 0.35 C ATOM 607 C ASP A 39 -9.397 -2.381 5.115 1.00 0.37 C ATOM 608 O ASP A 39 -9.771 -3.401 4.535 1.00 0.40 O ATOM 609 CB ASP A 39 -9.354 -2.931 7.564 1.00 0.39 C ATOM 610 CG ASP A 39 -9.915 -4.328 7.380 1.00 0.45 C ATOM 611 OD1 ASP A 39 -9.236 -5.297 7.778 1.00 0.47 O ATOM 612 OD2 ASP A 39 -11.034 -4.452 6.838 1.00 0.49 O ATOM 0 H ASP A 39 -8.162 -0.696 7.429 1.00 0.32 H new ATOM 0 HA ASP A 39 -7.743 -3.231 6.164 1.00 0.35 H new ATOM 0 HB2 ASP A 39 -8.740 -2.903 8.464 1.00 0.39 H new ATOM 0 HB3 ASP A 39 -10.174 -2.229 7.715 1.00 0.39 H new ATOM 617 N GLN A 40 -9.733 -1.158 4.703 1.00 0.37 N ATOM 618 CA GLN A 40 -10.589 -0.970 3.527 1.00 0.40 C ATOM 619 C GLN A 40 -9.739 -0.550 2.319 1.00 0.37 C ATOM 620 O GLN A 40 -10.257 -0.091 1.301 1.00 0.37 O ATOM 621 CB GLN A 40 -11.679 0.105 3.876 1.00 0.44 C ATOM 622 CG GLN A 40 -12.409 0.798 2.701 1.00 0.91 C ATOM 623 CD GLN A 40 -13.278 -0.165 1.916 1.00 1.46 C ATOM 624 OE1 GLN A 40 -13.458 -0.014 0.709 1.00 1.94 O ATOM 625 NE2 GLN A 40 -13.828 -1.159 2.605 1.00 2.07 N ATOM 0 H GLN A 40 -9.433 -0.295 5.156 1.00 0.37 H new ATOM 0 HA GLN A 40 -11.087 -1.902 3.260 1.00 0.40 H new ATOM 0 HB2 GLN A 40 -12.432 -0.372 4.503 1.00 0.44 H new ATOM 0 HB3 GLN A 40 -11.205 0.879 4.480 1.00 0.44 H new ATOM 0 HG2 GLN A 40 -13.026 1.609 3.087 1.00 0.91 H new ATOM 0 HG3 GLN A 40 -11.674 1.247 2.034 1.00 0.91 H new ATOM 0 HE21 GLN A 40 -13.651 -1.245 3.606 1.00 2.07 H new ATOM 0 HE22 GLN A 40 -14.428 -1.836 2.133 1.00 2.07 H new ATOM 634 N GLN A 41 -8.427 -0.746 2.421 1.00 0.35 N ATOM 635 CA GLN A 41 -7.518 -0.345 1.321 1.00 0.32 C ATOM 636 C GLN A 41 -6.615 -1.529 0.906 1.00 0.28 C ATOM 637 O GLN A 41 -6.057 -2.200 1.775 1.00 0.30 O ATOM 638 CB GLN A 41 -6.701 0.929 1.701 1.00 0.40 C ATOM 639 CG GLN A 41 -5.271 0.704 2.376 1.00 0.40 C ATOM 640 CD GLN A 41 -4.138 0.660 1.348 1.00 0.67 C ATOM 641 OE1 GLN A 41 -4.324 0.144 0.248 1.00 1.17 O ATOM 642 NE2 GLN A 41 -2.949 1.206 1.689 1.00 0.82 N ATOM 0 H GLN A 41 -7.966 -1.168 3.227 1.00 0.35 H new ATOM 0 HA GLN A 41 -8.118 -0.078 0.451 1.00 0.32 H new ATOM 0 HB2 GLN A 41 -6.559 1.521 0.797 1.00 0.40 H new ATOM 0 HB3 GLN A 41 -7.306 1.528 2.382 1.00 0.40 H new ATOM 0 HG2 GLN A 41 -5.079 1.506 3.089 1.00 0.40 H new ATOM 0 HG3 GLN A 41 -5.282 -0.229 2.940 1.00 0.40 H new ATOM 0 HE21 GLN A 41 -2.826 1.627 2.610 1.00 0.82 H new ATOM 0 HE22 GLN A 41 -2.175 1.197 1.025 1.00 0.82 H new ATOM 651 N ARG A 42 -6.461 -1.800 -0.409 1.00 0.24 N ATOM 652 CA ARG A 42 -5.673 -2.961 -0.845 1.00 0.22 C ATOM 653 C ARG A 42 -4.499 -2.567 -1.754 1.00 0.20 C ATOM 654 O ARG A 42 -4.669 -2.037 -2.843 1.00 0.21 O ATOM 655 CB ARG A 42 -6.598 -4.018 -1.571 1.00 0.23 C ATOM 656 CG ARG A 42 -5.837 -5.066 -2.454 1.00 0.26 C ATOM 657 CD ARG A 42 -5.489 -6.357 -1.690 1.00 0.53 C ATOM 658 NE ARG A 42 -6.687 -7.042 -1.212 1.00 0.74 N ATOM 659 CZ ARG A 42 -7.239 -8.084 -1.826 1.00 1.39 C ATOM 660 NH1 ARG A 42 -6.711 -8.554 -2.948 1.00 2.22 N ATOM 661 NH2 ARG A 42 -8.321 -8.656 -1.319 1.00 1.56 N ATOM 0 H ARG A 42 -6.862 -1.244 -1.164 1.00 0.24 H new ATOM 0 HA ARG A 42 -5.248 -3.411 0.052 1.00 0.22 H new ATOM 0 HB2 ARG A 42 -7.176 -4.552 -0.817 1.00 0.23 H new ATOM 0 HB3 ARG A 42 -7.311 -3.484 -2.200 1.00 0.23 H new ATOM 0 HG2 ARG A 42 -6.450 -5.317 -3.320 1.00 0.26 H new ATOM 0 HG3 ARG A 42 -4.919 -4.616 -2.833 1.00 0.26 H new ATOM 0 HD2 ARG A 42 -4.924 -7.024 -2.341 1.00 0.53 H new ATOM 0 HD3 ARG A 42 -4.845 -6.117 -0.844 1.00 0.53 H new ATOM 0 HE ARG A 42 -7.126 -6.701 -0.357 1.00 0.74 H new ATOM 0 HH11 ARG A 42 -5.879 -8.116 -3.343 1.00 2.22 H new ATOM 0 HH12 ARG A 42 -7.137 -9.354 -3.416 1.00 2.22 H new ATOM 0 HH21 ARG A 42 -8.731 -8.297 -0.457 1.00 1.56 H new ATOM 0 HH22 ARG A 42 -8.744 -9.455 -1.791 1.00 1.56 H new ATOM 675 N LEU A 43 -3.318 -2.905 -1.287 1.00 0.19 N ATOM 676 CA LEU A 43 -2.056 -2.634 -2.027 1.00 0.18 C ATOM 677 C LEU A 43 -1.674 -3.859 -2.863 1.00 0.18 C ATOM 678 O LEU A 43 -1.566 -4.970 -2.339 1.00 0.19 O ATOM 679 CB LEU A 43 -0.870 -2.258 -1.093 1.00 0.19 C ATOM 680 CG LEU A 43 -1.046 -0.979 -0.297 1.00 0.21 C ATOM 681 CD1 LEU A 43 0.280 -0.595 0.314 1.00 0.26 C ATOM 682 CD2 LEU A 43 -1.570 0.138 -1.179 1.00 0.19 C ATOM 0 H LEU A 43 -3.181 -3.374 -0.391 1.00 0.19 H new ATOM 0 HA LEU A 43 -2.246 -1.773 -2.668 1.00 0.18 H new ATOM 0 HB2 LEU A 43 -0.705 -3.079 -0.396 1.00 0.19 H new ATOM 0 HB3 LEU A 43 0.032 -2.167 -1.698 1.00 0.19 H new ATOM 0 HG LEU A 43 -1.777 -1.145 0.494 1.00 0.21 H new ATOM 0 HD11 LEU A 43 0.163 0.324 0.889 1.00 0.26 H new ATOM 0 HD12 LEU A 43 0.622 -1.394 0.972 1.00 0.26 H new ATOM 0 HD13 LEU A 43 1.013 -0.438 -0.477 1.00 0.26 H new ATOM 0 HD21 LEU A 43 -1.688 1.045 -0.586 1.00 0.19 H new ATOM 0 HD22 LEU A 43 -0.865 0.323 -1.989 1.00 0.19 H new ATOM 0 HD23 LEU A 43 -2.535 -0.150 -1.597 1.00 0.19 H new ATOM 694 N ILE A 44 -1.514 -3.650 -4.170 1.00 0.19 N ATOM 695 CA ILE A 44 -1.199 -4.737 -5.109 1.00 0.21 C ATOM 696 C ILE A 44 0.080 -4.504 -5.956 1.00 0.25 C ATOM 697 O ILE A 44 0.403 -3.372 -6.311 1.00 0.26 O ATOM 698 CB ILE A 44 -2.422 -4.956 -6.047 1.00 0.23 C ATOM 699 CG1 ILE A 44 -2.111 -5.913 -7.212 1.00 0.47 C ATOM 700 CG2 ILE A 44 -2.931 -3.625 -6.583 1.00 0.39 C ATOM 701 CD1 ILE A 44 -2.810 -7.221 -7.022 1.00 0.63 C ATOM 0 H ILE A 44 -1.597 -2.733 -4.609 1.00 0.19 H new ATOM 0 HA ILE A 44 -0.992 -5.621 -4.507 1.00 0.21 H new ATOM 0 HB ILE A 44 -3.200 -5.424 -5.444 1.00 0.23 H new ATOM 0 HG12 ILE A 44 -2.423 -5.461 -8.154 1.00 0.47 H new ATOM 0 HG13 ILE A 44 -1.035 -6.076 -7.278 1.00 0.47 H new ATOM 0 HG21 ILE A 44 -3.786 -3.799 -7.237 1.00 0.39 H new ATOM 0 HG22 ILE A 44 -3.234 -2.989 -5.751 1.00 0.39 H new ATOM 0 HG23 ILE A 44 -2.138 -3.132 -7.146 1.00 0.39 H new ATOM 0 HD11 ILE A 44 -2.577 -7.883 -7.856 1.00 0.63 H new ATOM 0 HD12 ILE A 44 -2.477 -7.680 -6.091 1.00 0.63 H new ATOM 0 HD13 ILE A 44 -3.887 -7.056 -6.980 1.00 0.63 H new ATOM 713 N PHE A 45 0.795 -5.608 -6.277 1.00 0.28 N ATOM 714 CA PHE A 45 2.056 -5.548 -7.114 1.00 0.35 C ATOM 715 C PHE A 45 2.037 -6.694 -8.168 1.00 0.38 C ATOM 716 O PHE A 45 1.992 -7.866 -7.795 1.00 0.38 O ATOM 717 CB PHE A 45 3.384 -5.686 -6.241 1.00 0.40 C ATOM 718 CG PHE A 45 4.666 -5.988 -7.065 1.00 0.57 C ATOM 719 CD1 PHE A 45 5.418 -4.955 -7.650 1.00 0.64 C ATOM 720 CD2 PHE A 45 5.132 -7.300 -7.258 1.00 0.90 C ATOM 721 CE1 PHE A 45 6.578 -5.233 -8.374 1.00 0.76 C ATOM 722 CE2 PHE A 45 6.278 -7.567 -7.977 1.00 1.08 C ATOM 723 CZ PHE A 45 6.969 -6.533 -8.584 1.00 0.96 C ATOM 0 H PHE A 45 0.538 -6.550 -5.981 1.00 0.28 H new ATOM 0 HA PHE A 45 2.070 -4.570 -7.594 1.00 0.35 H new ATOM 0 HB2 PHE A 45 3.535 -4.762 -5.683 1.00 0.40 H new ATOM 0 HB3 PHE A 45 3.242 -6.481 -5.509 1.00 0.40 H new ATOM 0 HD1 PHE A 45 5.093 -3.931 -7.538 1.00 0.64 H new ATOM 0 HD2 PHE A 45 4.577 -8.122 -6.831 1.00 0.90 H new ATOM 0 HE1 PHE A 45 7.171 -4.422 -8.771 1.00 0.76 H new ATOM 0 HE2 PHE A 45 6.636 -8.582 -8.066 1.00 1.08 H new ATOM 0 HZ PHE A 45 7.814 -6.748 -9.222 1.00 0.96 H new ATOM 733 N ALA A 46 2.079 -6.358 -9.479 1.00 0.43 N ATOM 734 CA ALA A 46 2.064 -7.362 -10.558 1.00 0.47 C ATOM 735 C ALA A 46 1.013 -8.464 -10.360 1.00 0.43 C ATOM 736 O ALA A 46 1.339 -9.650 -10.392 1.00 0.45 O ATOM 737 CB ALA A 46 3.454 -7.984 -10.746 1.00 0.54 C ATOM 0 H ALA A 46 2.124 -5.395 -9.811 1.00 0.43 H new ATOM 0 HA ALA A 46 1.781 -6.822 -11.461 1.00 0.47 H new ATOM 0 HB1 ALA A 46 3.417 -8.722 -11.548 1.00 0.54 H new ATOM 0 HB2 ALA A 46 4.170 -7.204 -11.004 1.00 0.54 H new ATOM 0 HB3 ALA A 46 3.764 -8.469 -9.820 1.00 0.54 H new ATOM 743 N GLY A 47 -0.243 -8.068 -10.158 1.00 0.39 N ATOM 744 CA GLY A 47 -1.326 -9.059 -10.011 1.00 0.36 C ATOM 745 C GLY A 47 -1.279 -9.871 -8.711 1.00 0.31 C ATOM 746 O GLY A 47 -1.917 -10.921 -8.639 1.00 0.31 O ATOM 0 H GLY A 47 -0.539 -7.094 -10.092 1.00 0.39 H new ATOM 0 HA2 GLY A 47 -2.284 -8.541 -10.066 1.00 0.36 H new ATOM 0 HA3 GLY A 47 -1.287 -9.747 -10.855 1.00 0.36 H new ATOM 750 N LYS A 48 -0.546 -9.422 -7.674 1.00 0.30 N ATOM 751 CA LYS A 48 -0.538 -10.169 -6.390 1.00 0.27 C ATOM 752 C LYS A 48 -0.980 -9.233 -5.263 1.00 0.24 C ATOM 753 O LYS A 48 -0.652 -8.046 -5.265 1.00 0.23 O ATOM 754 CB LYS A 48 0.857 -10.783 -6.073 1.00 0.30 C ATOM 755 CG LYS A 48 1.306 -11.925 -7.030 1.00 0.35 C ATOM 756 CD LYS A 48 2.801 -12.238 -6.885 1.00 0.98 C ATOM 757 CE LYS A 48 3.225 -13.484 -7.683 1.00 1.07 C ATOM 758 NZ LYS A 48 2.191 -14.555 -7.629 1.00 1.14 N ATOM 0 H LYS A 48 0.029 -8.580 -7.690 1.00 0.30 H new ATOM 0 HA LYS A 48 -1.235 -11.003 -6.478 1.00 0.27 H new ATOM 0 HB2 LYS A 48 1.603 -9.989 -6.105 1.00 0.30 H new ATOM 0 HB3 LYS A 48 0.845 -11.168 -5.053 1.00 0.30 H new ATOM 0 HG2 LYS A 48 0.725 -12.823 -6.821 1.00 0.35 H new ATOM 0 HG3 LYS A 48 1.093 -11.640 -8.060 1.00 0.35 H new ATOM 0 HD2 LYS A 48 3.382 -11.380 -7.222 1.00 0.98 H new ATOM 0 HD3 LYS A 48 3.036 -12.388 -5.831 1.00 0.98 H new ATOM 0 HE2 LYS A 48 3.406 -13.206 -8.721 1.00 1.07 H new ATOM 0 HE3 LYS A 48 4.165 -13.867 -7.287 1.00 1.07 H new ATOM 0 HZ1 LYS A 48 2.600 -15.450 -7.967 1.00 1.14 H new ATOM 0 HZ2 LYS A 48 1.864 -14.673 -6.649 1.00 1.14 H new ATOM 0 HZ3 LYS A 48 1.387 -14.292 -8.233 1.00 1.14 H new ATOM 772 N GLN A 49 -1.705 -9.784 -4.292 1.00 0.23 N ATOM 773 CA GLN A 49 -2.263 -8.996 -3.194 1.00 0.22 C ATOM 774 C GLN A 49 -1.341 -8.989 -1.978 1.00 0.21 C ATOM 775 O GLN A 49 -0.819 -10.019 -1.551 1.00 0.24 O ATOM 776 CB GLN A 49 -3.693 -9.509 -2.863 1.00 0.27 C ATOM 777 CG GLN A 49 -4.085 -9.561 -1.379 1.00 0.84 C ATOM 778 CD GLN A 49 -3.319 -10.614 -0.599 1.00 1.79 C ATOM 779 OE1 GLN A 49 -2.934 -11.649 -1.143 1.00 2.45 O ATOM 780 NE2 GLN A 49 -3.093 -10.354 0.685 1.00 2.51 N ATOM 0 H GLN A 49 -1.921 -10.780 -4.243 1.00 0.23 H new ATOM 0 HA GLN A 49 -2.343 -7.955 -3.506 1.00 0.22 H new ATOM 0 HB2 GLN A 49 -4.410 -8.873 -3.382 1.00 0.27 H new ATOM 0 HB3 GLN A 49 -3.798 -10.512 -3.277 1.00 0.27 H new ATOM 0 HG2 GLN A 49 -3.910 -8.584 -0.928 1.00 0.84 H new ATOM 0 HG3 GLN A 49 -5.153 -9.762 -1.298 1.00 0.84 H new ATOM 0 HE21 GLN A 49 -3.430 -9.483 1.096 1.00 2.51 H new ATOM 0 HE22 GLN A 49 -2.583 -11.025 1.259 1.00 2.51 H new ATOM 789 N LEU A 50 -1.142 -7.782 -1.455 1.00 0.18 N ATOM 790 CA LEU A 50 -0.226 -7.548 -0.329 1.00 0.18 C ATOM 791 C LEU A 50 -0.965 -7.766 0.992 1.00 0.18 C ATOM 792 O LEU A 50 -2.055 -7.232 1.195 1.00 0.18 O ATOM 793 CB LEU A 50 0.393 -6.085 -0.364 1.00 0.20 C ATOM 794 CG LEU A 50 1.354 -5.697 -1.548 1.00 0.29 C ATOM 795 CD1 LEU A 50 2.786 -6.102 -1.253 1.00 0.84 C ATOM 796 CD2 LEU A 50 0.923 -6.310 -2.878 1.00 0.77 C ATOM 0 H LEU A 50 -1.606 -6.939 -1.794 1.00 0.18 H new ATOM 0 HA LEU A 50 0.596 -8.258 -0.416 1.00 0.18 H new ATOM 0 HB2 LEU A 50 -0.435 -5.376 -0.365 1.00 0.20 H new ATOM 0 HB3 LEU A 50 0.939 -5.935 0.567 1.00 0.20 H new ATOM 0 HG LEU A 50 1.294 -4.612 -1.638 1.00 0.29 H new ATOM 0 HD11 LEU A 50 3.424 -5.820 -2.091 1.00 0.84 H new ATOM 0 HD12 LEU A 50 3.128 -5.597 -0.350 1.00 0.84 H new ATOM 0 HD13 LEU A 50 2.836 -7.181 -1.106 1.00 0.84 H new ATOM 0 HD21 LEU A 50 1.621 -6.010 -3.660 1.00 0.77 H new ATOM 0 HD22 LEU A 50 0.918 -7.397 -2.793 1.00 0.77 H new ATOM 0 HD23 LEU A 50 -0.078 -5.962 -3.132 1.00 0.77 H new ATOM 808 N GLU A 51 -0.368 -8.553 1.888 1.00 0.17 N ATOM 809 CA GLU A 51 -0.976 -8.843 3.166 1.00 0.17 C ATOM 810 C GLU A 51 -0.295 -7.993 4.223 1.00 0.17 C ATOM 811 O GLU A 51 0.923 -8.035 4.383 1.00 0.18 O ATOM 812 CB GLU A 51 -0.778 -10.338 3.547 1.00 0.17 C ATOM 813 CG GLU A 51 -1.912 -10.994 4.357 1.00 0.67 C ATOM 814 CD GLU A 51 -2.373 -10.132 5.516 1.00 1.19 C ATOM 815 OE1 GLU A 51 -3.263 -9.281 5.307 1.00 1.49 O ATOM 816 OE2 GLU A 51 -1.844 -10.308 6.634 1.00 1.45 O ATOM 0 H GLU A 51 0.538 -8.997 1.742 1.00 0.17 H new ATOM 0 HA GLU A 51 -2.043 -8.629 3.105 1.00 0.17 H new ATOM 0 HB2 GLU A 51 -0.639 -10.909 2.629 1.00 0.17 H new ATOM 0 HB3 GLU A 51 0.145 -10.425 4.119 1.00 0.17 H new ATOM 0 HG2 GLU A 51 -2.757 -11.192 3.698 1.00 0.67 H new ATOM 0 HG3 GLU A 51 -1.572 -11.957 4.738 1.00 0.67 H new ATOM 823 N ASP A 52 -1.096 -7.209 4.906 1.00 0.19 N ATOM 824 CA ASP A 52 -0.624 -6.330 5.967 1.00 0.23 C ATOM 825 C ASP A 52 0.409 -7.026 6.858 1.00 0.24 C ATOM 826 O ASP A 52 1.256 -6.374 7.468 1.00 0.30 O ATOM 827 CB ASP A 52 -1.818 -5.865 6.812 1.00 0.26 C ATOM 828 CG ASP A 52 -2.807 -5.043 6.010 1.00 0.29 C ATOM 829 OD1 ASP A 52 -3.602 -5.641 5.256 1.00 0.72 O ATOM 830 OD2 ASP A 52 -2.788 -3.800 6.139 1.00 0.84 O ATOM 0 H ASP A 52 -2.102 -7.158 4.745 1.00 0.19 H new ATOM 0 HA ASP A 52 -0.137 -5.470 5.507 1.00 0.23 H new ATOM 0 HB2 ASP A 52 -2.326 -6.735 7.228 1.00 0.26 H new ATOM 0 HB3 ASP A 52 -1.456 -5.274 7.653 1.00 0.26 H new ATOM 835 N GLY A 53 0.322 -8.356 6.929 1.00 0.20 N ATOM 836 CA GLY A 53 1.240 -9.123 7.779 1.00 0.22 C ATOM 837 C GLY A 53 2.644 -9.428 7.186 1.00 0.25 C ATOM 838 O GLY A 53 3.551 -9.704 7.972 1.00 0.28 O ATOM 0 H GLY A 53 -0.360 -8.917 6.419 1.00 0.20 H new ATOM 0 HA2 GLY A 53 1.375 -8.578 8.713 1.00 0.22 H new ATOM 0 HA3 GLY A 53 0.762 -10.070 8.029 1.00 0.22 H new ATOM 842 N ARG A 54 2.882 -9.394 5.842 1.00 0.27 N ATOM 843 CA ARG A 54 4.257 -9.712 5.340 1.00 0.32 C ATOM 844 C ARG A 54 5.034 -8.394 5.183 1.00 0.32 C ATOM 845 O ARG A 54 4.410 -7.343 5.036 1.00 0.31 O ATOM 846 CB ARG A 54 4.208 -10.439 3.911 1.00 0.37 C ATOM 847 CG ARG A 54 5.501 -11.296 3.479 1.00 0.96 C ATOM 848 CD ARG A 54 5.367 -12.851 3.705 1.00 1.95 C ATOM 849 NE ARG A 54 4.857 -13.157 5.038 1.00 2.48 N ATOM 850 CZ ARG A 54 4.546 -14.385 5.443 1.00 3.39 C ATOM 851 NH1 ARG A 54 4.695 -15.415 4.620 1.00 3.81 N ATOM 852 NH2 ARG A 54 4.086 -14.585 6.671 1.00 3.98 N ATOM 0 H ARG A 54 2.192 -9.166 5.126 1.00 0.27 H new ATOM 0 HA ARG A 54 4.738 -10.381 6.054 1.00 0.32 H new ATOM 0 HB2 ARG A 54 3.343 -11.102 3.898 1.00 0.37 H new ATOM 0 HB3 ARG A 54 4.037 -9.678 3.150 1.00 0.37 H new ATOM 0 HG2 ARG A 54 5.706 -11.112 2.424 1.00 0.96 H new ATOM 0 HG3 ARG A 54 6.363 -10.934 4.039 1.00 0.96 H new ATOM 0 HD2 ARG A 54 4.699 -13.273 2.954 1.00 1.95 H new ATOM 0 HD3 ARG A 54 6.339 -13.324 3.569 1.00 1.95 H new ATOM 0 HE ARG A 54 4.732 -12.387 5.695 1.00 2.48 H new ATOM 0 HH11 ARG A 54 5.049 -15.266 3.675 1.00 3.81 H new ATOM 0 HH12 ARG A 54 4.456 -16.356 4.932 1.00 3.81 H new ATOM 0 HH21 ARG A 54 3.970 -13.796 7.307 1.00 3.98 H new ATOM 0 HH22 ARG A 54 3.848 -15.528 6.979 1.00 3.98 H new ATOM 866 N THR A 55 6.381 -8.415 5.211 1.00 0.35 N ATOM 867 CA THR A 55 7.116 -7.142 5.012 1.00 0.38 C ATOM 868 C THR A 55 7.388 -6.931 3.514 1.00 0.42 C ATOM 869 O THR A 55 7.439 -7.890 2.744 1.00 0.44 O ATOM 870 CB THR A 55 8.444 -7.040 5.817 1.00 0.44 C ATOM 871 OG1 THR A 55 9.303 -8.135 5.507 1.00 0.81 O ATOM 872 CG2 THR A 55 8.164 -7.042 7.308 1.00 0.65 C ATOM 0 H THR A 55 6.958 -9.243 5.360 1.00 0.35 H new ATOM 0 HA THR A 55 6.472 -6.353 5.401 1.00 0.38 H new ATOM 0 HB THR A 55 8.931 -6.105 5.539 1.00 0.44 H new ATOM 0 HG1 THR A 55 10.134 -8.054 6.020 1.00 0.81 H new ATOM 0 HG21 THR A 55 9.104 -6.970 7.855 1.00 0.65 H new ATOM 0 HG22 THR A 55 7.531 -6.191 7.561 1.00 0.65 H new ATOM 0 HG23 THR A 55 7.655 -7.966 7.581 1.00 0.65 H new ATOM 880 N LEU A 56 7.563 -5.667 3.117 1.00 0.43 N ATOM 881 CA LEU A 56 7.746 -5.345 1.693 1.00 0.49 C ATOM 882 C LEU A 56 8.981 -6.039 1.096 1.00 0.53 C ATOM 883 O LEU A 56 9.111 -6.095 -0.127 1.00 0.59 O ATOM 884 CB LEU A 56 7.703 -3.798 1.384 1.00 0.51 C ATOM 885 CG LEU A 56 7.437 -2.834 2.580 1.00 0.51 C ATOM 886 CD1 LEU A 56 8.727 -2.213 3.114 1.00 0.50 C ATOM 887 CD2 LEU A 56 6.531 -1.651 2.192 1.00 0.79 C ATOM 0 H LEU A 56 7.582 -4.863 3.744 1.00 0.43 H new ATOM 0 HA LEU A 56 6.877 -5.758 1.181 1.00 0.49 H new ATOM 0 HB2 LEU A 56 8.654 -3.518 0.931 1.00 0.51 H new ATOM 0 HB3 LEU A 56 6.931 -3.626 0.634 1.00 0.51 H new ATOM 0 HG LEU A 56 6.958 -3.460 3.333 1.00 0.51 H new ATOM 0 HD11 LEU A 56 8.494 -1.549 3.946 1.00 0.50 H new ATOM 0 HD12 LEU A 56 9.396 -3.002 3.456 1.00 0.50 H new ATOM 0 HD13 LEU A 56 9.213 -1.644 2.321 1.00 0.50 H new ATOM 0 HD21 LEU A 56 6.377 -1.010 3.060 1.00 0.79 H new ATOM 0 HD22 LEU A 56 7.004 -1.076 1.396 1.00 0.79 H new ATOM 0 HD23 LEU A 56 5.569 -2.028 1.844 1.00 0.79 H new ATOM 899 N SER A 57 9.892 -6.565 1.928 1.00 0.54 N ATOM 900 CA SER A 57 11.079 -7.239 1.389 1.00 0.63 C ATOM 901 C SER A 57 10.677 -8.536 0.696 1.00 0.73 C ATOM 902 O SER A 57 11.132 -8.837 -0.417 1.00 0.79 O ATOM 903 CB SER A 57 12.178 -7.509 2.444 1.00 0.71 C ATOM 904 OG SER A 57 13.426 -7.019 1.982 1.00 1.71 O ATOM 0 H SER A 57 9.833 -6.539 2.946 1.00 0.54 H new ATOM 0 HA SER A 57 11.519 -6.551 0.667 1.00 0.63 H new ATOM 0 HB2 SER A 57 11.915 -7.027 3.386 1.00 0.71 H new ATOM 0 HB3 SER A 57 12.249 -8.579 2.642 1.00 0.71 H new ATOM 0 HG SER A 57 13.889 -6.561 2.714 1.00 1.71 H new ATOM 910 N ASP A 58 9.757 -9.273 1.325 1.00 0.77 N ATOM 911 CA ASP A 58 9.363 -10.573 0.797 1.00 0.87 C ATOM 912 C ASP A 58 8.718 -10.413 -0.567 1.00 0.87 C ATOM 913 O ASP A 58 8.773 -11.327 -1.390 1.00 0.92 O ATOM 914 CB ASP A 58 8.389 -11.307 1.762 1.00 0.93 C ATOM 915 CG ASP A 58 9.101 -12.344 2.608 1.00 1.06 C ATOM 916 OD1 ASP A 58 9.346 -13.458 2.102 1.00 1.15 O ATOM 917 OD2 ASP A 58 9.413 -12.040 3.779 1.00 1.11 O ATOM 0 H ASP A 58 9.282 -8.995 2.184 1.00 0.77 H new ATOM 0 HA ASP A 58 10.264 -11.179 0.700 1.00 0.87 H new ATOM 0 HB2 ASP A 58 7.906 -10.578 2.413 1.00 0.93 H new ATOM 0 HB3 ASP A 58 7.601 -11.790 1.184 1.00 0.93 H new ATOM 922 N TYR A 59 8.105 -9.262 -0.817 1.00 0.84 N ATOM 923 CA TYR A 59 7.520 -9.022 -2.120 1.00 0.84 C ATOM 924 C TYR A 59 8.485 -8.234 -3.008 1.00 0.82 C ATOM 925 O TYR A 59 8.055 -7.303 -3.675 1.00 0.80 O ATOM 926 CB TYR A 59 6.158 -8.303 -2.032 1.00 0.88 C ATOM 927 CG TYR A 59 5.025 -9.263 -1.982 1.00 0.80 C ATOM 928 CD1 TYR A 59 4.900 -10.309 -2.895 1.00 1.19 C ATOM 929 CD2 TYR A 59 4.070 -9.103 -1.036 1.00 0.66 C ATOM 930 CE1 TYR A 59 3.824 -11.168 -2.837 1.00 1.47 C ATOM 931 CE2 TYR A 59 3.002 -9.945 -0.964 1.00 0.95 C ATOM 932 CZ TYR A 59 2.871 -10.981 -1.865 1.00 1.36 C ATOM 933 OH TYR A 59 1.789 -11.827 -1.788 1.00 1.77 O ATOM 0 H TYR A 59 8.004 -8.499 -0.148 1.00 0.84 H new ATOM 0 HA TYR A 59 7.338 -9.998 -2.570 1.00 0.84 H new ATOM 0 HB2 TYR A 59 6.138 -7.672 -1.144 1.00 0.88 H new ATOM 0 HB3 TYR A 59 6.039 -7.646 -2.893 1.00 0.88 H new ATOM 0 HD1 TYR A 59 5.654 -10.448 -3.656 1.00 1.19 H new ATOM 0 HD2 TYR A 59 4.157 -8.294 -0.326 1.00 0.66 H new ATOM 0 HE1 TYR A 59 3.731 -11.977 -3.546 1.00 1.47 H new ATOM 0 HE2 TYR A 59 2.254 -9.801 -0.198 1.00 0.95 H new ATOM 0 HH TYR A 59 0.965 -11.300 -1.729 1.00 1.77 H new ATOM 943 N ASN A 60 9.741 -8.731 -3.101 1.00 0.84 N ATOM 944 CA ASN A 60 10.845 -8.129 -3.939 1.00 0.84 C ATOM 945 C ASN A 60 10.636 -6.699 -4.501 1.00 0.76 C ATOM 946 O ASN A 60 11.375 -6.295 -5.392 1.00 0.80 O ATOM 947 CB ASN A 60 11.078 -9.015 -5.191 1.00 0.95 C ATOM 948 CG ASN A 60 9.774 -9.224 -6.007 1.00 1.01 C ATOM 949 OD1 ASN A 60 8.929 -8.170 -6.254 1.00 1.12 O flip ATOM 950 ND2 ASN A 60 9.519 -10.346 -6.444 1.00 0.96 N flip ATOM 0 H ASN A 60 10.035 -9.568 -2.598 1.00 0.84 H new ATOM 0 HA ASN A 60 11.670 -8.074 -3.229 1.00 0.84 H new ATOM 0 HB2 ASN A 60 11.833 -8.553 -5.827 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.471 -9.983 -4.882 1.00 0.95 H new ATOM 0 HD21 ASN A 60 10.153 -11.123 -6.255 1.00 0.96 H new ATOM 0 HD22 ASN A 60 8.674 -10.499 -6.995 1.00 0.96 H new ATOM 957 N ILE A 61 9.663 -5.947 -4.024 1.00 0.68 N ATOM 958 CA ILE A 61 9.432 -4.596 -4.544 1.00 0.63 C ATOM 959 C ILE A 61 10.689 -3.759 -4.302 1.00 0.50 C ATOM 960 O ILE A 61 11.156 -3.666 -3.166 1.00 0.42 O ATOM 961 CB ILE A 61 8.224 -3.929 -3.811 1.00 0.59 C ATOM 962 CG1 ILE A 61 6.886 -4.461 -4.367 1.00 0.84 C ATOM 963 CG2 ILE A 61 8.258 -2.421 -3.940 1.00 0.61 C ATOM 964 CD1 ILE A 61 5.641 -3.810 -3.771 1.00 0.92 C ATOM 0 H ILE A 61 9.022 -6.236 -3.286 1.00 0.68 H new ATOM 0 HA ILE A 61 9.208 -4.653 -5.609 1.00 0.63 H new ATOM 0 HB ILE A 61 8.306 -4.188 -2.755 1.00 0.59 H new ATOM 0 HG12 ILE A 61 6.874 -4.315 -5.447 1.00 0.84 H new ATOM 0 HG13 ILE A 61 6.837 -5.535 -4.190 1.00 0.84 H new ATOM 0 HG21 ILE A 61 7.403 -1.992 -3.418 1.00 0.61 H new ATOM 0 HG22 ILE A 61 9.180 -2.039 -3.501 1.00 0.61 H new ATOM 0 HG23 ILE A 61 8.216 -2.145 -4.994 1.00 0.61 H new ATOM 0 HD11 ILE A 61 4.750 -4.247 -4.222 1.00 0.92 H new ATOM 0 HD12 ILE A 61 5.622 -3.978 -2.694 1.00 0.92 H new ATOM 0 HD13 ILE A 61 5.660 -2.739 -3.970 1.00 0.92 H new ATOM 976 N GLN A 62 11.248 -3.142 -5.353 1.00 0.51 N ATOM 977 CA GLN A 62 12.478 -2.337 -5.174 1.00 0.44 C ATOM 978 C GLN A 62 12.137 -0.852 -5.026 1.00 0.31 C ATOM 979 O GLN A 62 10.983 -0.441 -5.153 1.00 0.29 O ATOM 980 CB GLN A 62 13.488 -2.497 -6.384 1.00 0.56 C ATOM 981 CG GLN A 62 14.264 -3.847 -6.486 1.00 1.16 C ATOM 982 CD GLN A 62 13.360 -5.027 -6.769 1.00 1.77 C ATOM 983 OE1 GLN A 62 12.251 -4.779 -7.458 1.00 2.24 O flip ATOM 984 NE2 GLN A 62 13.661 -6.156 -6.378 1.00 2.50 N flip ATOM 0 H GLN A 62 10.888 -3.178 -6.307 1.00 0.51 H new ATOM 0 HA GLN A 62 12.956 -2.711 -4.269 1.00 0.44 H new ATOM 0 HB2 GLN A 62 12.932 -2.355 -7.311 1.00 0.56 H new ATOM 0 HB3 GLN A 62 14.218 -1.690 -6.324 1.00 0.56 H new ATOM 0 HG2 GLN A 62 15.012 -3.771 -7.275 1.00 1.16 H new ATOM 0 HG3 GLN A 62 14.801 -4.023 -5.554 1.00 1.16 H new ATOM 0 HE21 GLN A 62 14.523 -6.301 -5.852 1.00 2.50 H new ATOM 0 HE22 GLN A 62 13.048 -6.946 -6.580 1.00 2.50 H new ATOM 993 N LYS A 63 13.175 -0.068 -4.754 1.00 0.30 N ATOM 994 CA LYS A 63 13.066 1.382 -4.597 1.00 0.24 C ATOM 995 C LYS A 63 12.295 2.039 -5.756 1.00 0.21 C ATOM 996 O LYS A 63 12.520 1.716 -6.923 1.00 0.24 O ATOM 997 CB LYS A 63 14.486 1.983 -4.511 1.00 0.34 C ATOM 998 CG LYS A 63 14.516 3.451 -4.120 1.00 1.31 C ATOM 999 CD LYS A 63 14.287 3.633 -2.629 1.00 1.67 C ATOM 1000 CE LYS A 63 14.945 4.904 -2.115 1.00 2.63 C ATOM 1001 NZ LYS A 63 14.573 6.095 -2.928 1.00 2.96 N ATOM 0 H LYS A 63 14.124 -0.422 -4.635 1.00 0.30 H new ATOM 0 HA LYS A 63 12.506 1.581 -3.683 1.00 0.24 H new ATOM 0 HB2 LYS A 63 15.067 1.413 -3.786 1.00 0.34 H new ATOM 0 HB3 LYS A 63 14.978 1.865 -5.477 1.00 0.34 H new ATOM 0 HG2 LYS A 63 15.477 3.883 -4.397 1.00 1.31 H new ATOM 0 HG3 LYS A 63 13.751 3.993 -4.676 1.00 1.31 H new ATOM 0 HD2 LYS A 63 13.217 3.668 -2.426 1.00 1.67 H new ATOM 0 HD3 LYS A 63 14.685 2.773 -2.091 1.00 1.67 H new ATOM 0 HE2 LYS A 63 14.654 5.068 -1.078 1.00 2.63 H new ATOM 0 HE3 LYS A 63 16.028 4.781 -2.127 1.00 2.63 H new ATOM 0 HZ1 LYS A 63 15.361 6.344 -3.560 1.00 2.96 H new ATOM 0 HZ2 LYS A 63 13.729 5.878 -3.495 1.00 2.96 H new ATOM 0 HZ3 LYS A 63 14.370 6.896 -2.297 1.00 2.96 H new ATOM 1015 N GLU A 64 11.379 2.959 -5.412 1.00 0.19 N ATOM 1016 CA GLU A 64 10.604 3.724 -6.406 1.00 0.21 C ATOM 1017 C GLU A 64 9.563 2.871 -7.145 1.00 0.24 C ATOM 1018 O GLU A 64 9.273 3.129 -8.313 1.00 0.31 O ATOM 1019 CB GLU A 64 11.548 4.429 -7.427 1.00 0.25 C ATOM 1020 CG GLU A 64 10.871 5.540 -8.246 1.00 0.30 C ATOM 1021 CD GLU A 64 11.708 5.972 -9.433 1.00 1.40 C ATOM 1022 OE1 GLU A 64 11.643 5.297 -10.482 1.00 2.25 O ATOM 1023 OE2 GLU A 64 12.431 6.984 -9.313 1.00 1.59 O ATOM 0 H GLU A 64 11.155 3.193 -4.445 1.00 0.19 H new ATOM 0 HA GLU A 64 10.054 4.479 -5.845 1.00 0.21 H new ATOM 0 HB2 GLU A 64 12.395 4.854 -6.888 1.00 0.25 H new ATOM 0 HB3 GLU A 64 11.949 3.681 -8.111 1.00 0.25 H new ATOM 0 HG2 GLU A 64 9.901 5.189 -8.597 1.00 0.30 H new ATOM 0 HG3 GLU A 64 10.685 6.400 -7.603 1.00 0.30 H new ATOM 1030 N SER A 65 8.994 1.854 -6.486 1.00 0.24 N ATOM 1031 CA SER A 65 7.974 1.022 -7.161 1.00 0.28 C ATOM 1032 C SER A 65 6.579 1.634 -6.952 1.00 0.20 C ATOM 1033 O SER A 65 6.333 2.335 -5.947 1.00 0.17 O ATOM 1034 CB SER A 65 8.002 -0.448 -6.666 1.00 0.41 C ATOM 1035 OG SER A 65 7.204 -1.269 -7.502 1.00 1.30 O ATOM 0 H SER A 65 9.207 1.589 -5.524 1.00 0.24 H new ATOM 0 HA SER A 65 8.207 1.007 -8.226 1.00 0.28 H new ATOM 0 HB2 SER A 65 9.028 -0.816 -6.658 1.00 0.41 H new ATOM 0 HB3 SER A 65 7.637 -0.500 -5.640 1.00 0.41 H new ATOM 0 HG SER A 65 7.234 -2.193 -7.177 1.00 1.30 H new ATOM 1041 N THR A 66 5.669 1.433 -7.914 1.00 0.23 N ATOM 1042 CA THR A 66 4.314 1.972 -7.767 1.00 0.19 C ATOM 1043 C THR A 66 3.270 0.883 -7.508 1.00 0.18 C ATOM 1044 O THR A 66 3.124 -0.052 -8.296 1.00 0.23 O ATOM 1045 CB THR A 66 3.889 2.813 -8.996 1.00 0.25 C ATOM 1046 OG1 THR A 66 4.660 4.018 -9.049 1.00 0.25 O ATOM 1047 CG2 THR A 66 2.411 3.169 -8.917 1.00 0.33 C ATOM 0 H THR A 66 5.839 0.917 -8.777 1.00 0.23 H new ATOM 0 HA THR A 66 4.353 2.620 -6.891 1.00 0.19 H new ATOM 0 HB THR A 66 4.064 2.221 -9.894 1.00 0.25 H new ATOM 0 HG1 THR A 66 4.389 4.546 -9.829 1.00 0.25 H new ATOM 0 HG21 THR A 66 2.132 3.760 -9.789 1.00 0.33 H new ATOM 0 HG22 THR A 66 1.817 2.255 -8.893 1.00 0.33 H new ATOM 0 HG23 THR A 66 2.224 3.747 -8.012 1.00 0.33 H new ATOM 1055 N LEU A 67 2.544 1.017 -6.393 1.00 0.17 N ATOM 1056 CA LEU A 67 1.485 0.056 -6.025 1.00 0.20 C ATOM 1057 C LEU A 67 0.085 0.656 -6.263 1.00 0.20 C ATOM 1058 O LEU A 67 -0.098 1.870 -6.177 1.00 0.19 O ATOM 1059 CB LEU A 67 1.669 -0.312 -4.528 1.00 0.22 C ATOM 1060 CG LEU A 67 2.841 -1.267 -4.301 1.00 0.24 C ATOM 1061 CD1 LEU A 67 3.686 -0.832 -3.112 1.00 0.30 C ATOM 1062 CD2 LEU A 67 2.374 -2.702 -4.098 1.00 0.31 C ATOM 0 H LEU A 67 2.666 1.779 -5.726 1.00 0.17 H new ATOM 0 HA LEU A 67 1.565 -0.835 -6.647 1.00 0.20 H new ATOM 0 HB2 LEU A 67 1.829 0.598 -3.950 1.00 0.22 H new ATOM 0 HB3 LEU A 67 0.753 -0.770 -4.154 1.00 0.22 H new ATOM 0 HG LEU A 67 3.451 -1.229 -5.203 1.00 0.24 H new ATOM 0 HD11 LEU A 67 4.511 -1.531 -2.977 1.00 0.30 H new ATOM 0 HD12 LEU A 67 4.083 0.167 -3.294 1.00 0.30 H new ATOM 0 HD13 LEU A 67 3.070 -0.820 -2.213 1.00 0.30 H new ATOM 0 HD21 LEU A 67 3.238 -3.347 -3.940 1.00 0.31 H new ATOM 0 HD22 LEU A 67 1.720 -2.752 -3.227 1.00 0.31 H new ATOM 0 HD23 LEU A 67 1.829 -3.036 -4.981 1.00 0.31 H new ATOM 1074 N HIS A 68 -0.900 -0.206 -6.564 1.00 0.21 N ATOM 1075 CA HIS A 68 -2.289 0.255 -6.804 1.00 0.21 C ATOM 1076 C HIS A 68 -3.129 -0.021 -5.544 1.00 0.20 C ATOM 1077 O HIS A 68 -3.228 -1.172 -5.113 1.00 0.20 O ATOM 1078 CB HIS A 68 -2.946 -0.436 -8.059 1.00 0.22 C ATOM 1079 CG HIS A 68 -3.434 0.556 -9.069 1.00 0.24 C ATOM 1080 ND1 HIS A 68 -4.731 1.023 -9.099 1.00 0.86 N ATOM 1081 CD2 HIS A 68 -2.792 1.169 -10.093 1.00 0.92 C ATOM 1082 CE1 HIS A 68 -4.867 1.878 -10.098 1.00 0.62 C ATOM 1083 NE2 HIS A 68 -3.705 1.985 -10.714 1.00 0.56 N ATOM 0 H HIS A 68 -0.770 -1.214 -6.648 1.00 0.21 H new ATOM 0 HA HIS A 68 -2.259 1.324 -7.016 1.00 0.21 H new ATOM 0 HB2 HIS A 68 -2.218 -1.099 -8.527 1.00 0.22 H new ATOM 0 HB3 HIS A 68 -3.780 -1.058 -7.733 1.00 0.22 H new ATOM 0 HD2 HIS A 68 -1.756 1.040 -10.369 1.00 0.92 H new ATOM 0 HE1 HIS A 68 -5.774 2.400 -10.364 1.00 0.62 H new ATOM 0 HE2 HIS A 68 -3.516 2.578 -11.522 1.00 0.56 H new ATOM 1092 N SER A 69 -3.696 1.017 -4.920 1.00 0.21 N ATOM 1093 CA SER A 69 -4.533 0.796 -3.710 1.00 0.21 C ATOM 1094 C SER A 69 -5.968 0.560 -4.158 1.00 0.22 C ATOM 1095 O SER A 69 -6.531 1.391 -4.872 1.00 0.24 O ATOM 1096 CB SER A 69 -4.490 1.999 -2.731 1.00 0.23 C ATOM 1097 OG SER A 69 -5.129 1.666 -1.512 1.00 0.26 O ATOM 0 H SER A 69 -3.603 1.990 -5.210 1.00 0.21 H new ATOM 0 HA SER A 69 -4.137 -0.067 -3.175 1.00 0.21 H new ATOM 0 HB2 SER A 69 -3.455 2.284 -2.541 1.00 0.23 H new ATOM 0 HB3 SER A 69 -4.981 2.861 -3.183 1.00 0.23 H new ATOM 0 HG SER A 69 -4.738 0.843 -1.152 1.00 0.26 H new ATOM 1103 N VAL A 70 -6.577 -0.559 -3.750 1.00 0.23 N ATOM 1104 CA VAL A 70 -7.956 -0.826 -4.205 1.00 0.27 C ATOM 1105 C VAL A 70 -8.908 -1.039 -3.033 1.00 0.29 C ATOM 1106 O VAL A 70 -8.511 -1.484 -1.957 1.00 0.27 O ATOM 1107 CB VAL A 70 -8.027 -2.048 -5.181 1.00 0.32 C ATOM 1108 CG1 VAL A 70 -6.666 -2.315 -5.796 1.00 0.89 C ATOM 1109 CG2 VAL A 70 -8.544 -3.301 -4.483 1.00 0.99 C ATOM 0 H VAL A 70 -6.168 -1.265 -3.138 1.00 0.23 H new ATOM 0 HA VAL A 70 -8.274 0.063 -4.750 1.00 0.27 H new ATOM 0 HB VAL A 70 -8.733 -1.794 -5.972 1.00 0.32 H new ATOM 0 HG11 VAL A 70 -6.733 -3.168 -6.472 1.00 0.89 H new ATOM 0 HG12 VAL A 70 -6.339 -1.436 -6.352 1.00 0.89 H new ATOM 0 HG13 VAL A 70 -5.947 -2.533 -5.007 1.00 0.89 H new ATOM 0 HG21 VAL A 70 -8.578 -4.126 -5.195 1.00 0.99 H new ATOM 0 HG22 VAL A 70 -7.878 -3.560 -3.659 1.00 0.99 H new ATOM 0 HG23 VAL A 70 -9.546 -3.115 -4.095 1.00 0.99 H new ATOM 1119 N LEU A 71 -10.174 -0.716 -3.265 1.00 0.36 N ATOM 1120 CA LEU A 71 -11.207 -0.844 -2.211 1.00 0.41 C ATOM 1121 C LEU A 71 -11.980 -2.158 -2.320 1.00 0.48 C ATOM 1122 O LEU A 71 -12.183 -2.690 -3.411 1.00 0.52 O ATOM 1123 CB LEU A 71 -12.206 0.348 -2.210 1.00 0.49 C ATOM 1124 CG LEU A 71 -11.790 1.523 -1.330 1.00 0.55 C ATOM 1125 CD1 LEU A 71 -10.596 2.246 -1.926 1.00 0.91 C ATOM 1126 CD2 LEU A 71 -12.953 2.476 -1.163 1.00 0.86 C ATOM 0 H LEU A 71 -10.521 -0.366 -4.158 1.00 0.36 H new ATOM 0 HA LEU A 71 -10.663 -0.836 -1.267 1.00 0.41 H new ATOM 0 HB2 LEU A 71 -12.329 0.703 -3.233 1.00 0.49 H new ATOM 0 HB3 LEU A 71 -13.180 -0.011 -1.878 1.00 0.49 H new ATOM 0 HG LEU A 71 -11.500 1.140 -0.352 1.00 0.55 H new ATOM 0 HD11 LEU A 71 -10.317 3.080 -1.282 1.00 0.91 H new ATOM 0 HD12 LEU A 71 -9.757 1.555 -2.009 1.00 0.91 H new ATOM 0 HD13 LEU A 71 -10.855 2.623 -2.915 1.00 0.91 H new ATOM 0 HD21 LEU A 71 -12.650 3.313 -0.534 1.00 0.86 H new ATOM 0 HD22 LEU A 71 -13.261 2.849 -2.140 1.00 0.86 H new ATOM 0 HD23 LEU A 71 -13.787 1.953 -0.695 1.00 0.86 H new ATOM 1138 N ARG A 72 -12.407 -2.664 -1.165 1.00 0.51 N ATOM 1139 CA ARG A 72 -13.193 -3.915 -1.119 1.00 0.61 C ATOM 1140 C ARG A 72 -14.511 -3.573 -0.404 1.00 0.76 C ATOM 1141 O ARG A 72 -14.507 -2.741 0.495 1.00 0.78 O ATOM 1142 CB ARG A 72 -12.425 -5.095 -0.350 1.00 0.62 C ATOM 1143 CG ARG A 72 -11.249 -5.879 -1.122 1.00 1.41 C ATOM 1144 CD ARG A 72 -11.318 -7.409 -0.900 1.00 1.65 C ATOM 1145 NE ARG A 72 -12.691 -7.905 -0.946 1.00 1.91 N ATOM 1146 CZ ARG A 72 -13.031 -9.167 -0.699 1.00 2.46 C ATOM 1147 NH1 ARG A 72 -12.100 -10.061 -0.394 1.00 2.45 N ATOM 1148 NH2 ARG A 72 -14.303 -9.537 -0.758 1.00 3.21 N ATOM 0 H ARG A 72 -12.230 -2.240 -0.254 1.00 0.51 H new ATOM 0 HA ARG A 72 -13.363 -4.284 -2.130 1.00 0.61 H new ATOM 0 HB2 ARG A 72 -12.000 -4.675 0.562 1.00 0.62 H new ATOM 0 HB3 ARG A 72 -13.169 -5.831 -0.045 1.00 0.62 H new ATOM 0 HG2 ARG A 72 -11.313 -5.666 -2.189 1.00 1.41 H new ATOM 0 HG3 ARG A 72 -10.283 -5.508 -0.780 1.00 1.41 H new ATOM 0 HD2 ARG A 72 -10.724 -7.913 -1.662 1.00 1.65 H new ATOM 0 HD3 ARG A 72 -10.875 -7.656 0.065 1.00 1.65 H new ATOM 0 HE ARG A 72 -13.432 -7.245 -1.181 1.00 1.91 H new ATOM 0 HH11 ARG A 72 -11.120 -9.782 -0.348 1.00 2.45 H new ATOM 0 HH12 ARG A 72 -12.364 -11.028 -0.205 1.00 2.45 H new ATOM 0 HH21 ARG A 72 -15.023 -8.853 -0.993 1.00 3.21 H new ATOM 0 HH22 ARG A 72 -14.562 -10.505 -0.568 1.00 3.21 H new ATOM 1162 N LEU A 73 -15.625 -4.219 -0.771 1.00 0.90 N ATOM 1163 CA LEU A 73 -16.924 -3.945 -0.125 1.00 1.10 C ATOM 1164 C LEU A 73 -17.766 -5.225 -0.121 1.00 1.66 C ATOM 1165 O LEU A 73 -17.426 -6.199 0.550 1.00 2.24 O ATOM 1166 CB LEU A 73 -17.716 -2.823 -0.860 1.00 1.82 C ATOM 1167 CG LEU A 73 -17.097 -1.390 -0.969 1.00 2.89 C ATOM 1168 CD1 LEU A 73 -16.683 -0.794 0.359 1.00 3.45 C ATOM 1169 CD2 LEU A 73 -15.932 -1.292 -1.948 1.00 3.71 C ATOM 0 H LEU A 73 -15.658 -4.928 -1.503 1.00 0.90 H new ATOM 0 HA LEU A 73 -16.724 -3.608 0.892 1.00 1.10 H new ATOM 0 HB2 LEU A 73 -17.913 -3.172 -1.874 1.00 1.82 H new ATOM 0 HB3 LEU A 73 -18.681 -2.725 -0.363 1.00 1.82 H new ATOM 0 HG LEU A 73 -17.925 -0.800 -1.362 1.00 2.89 H new ATOM 0 HD11 LEU A 73 -16.264 0.199 0.197 1.00 3.45 H new ATOM 0 HD12 LEU A 73 -17.553 -0.719 1.011 1.00 3.45 H new ATOM 0 HD13 LEU A 73 -15.933 -1.432 0.826 1.00 3.45 H new ATOM 0 HD21 LEU A 73 -15.558 -0.268 -1.967 1.00 3.71 H new ATOM 0 HD22 LEU A 73 -15.134 -1.964 -1.632 1.00 3.71 H new ATOM 0 HD23 LEU A 73 -16.270 -1.573 -2.945 1.00 3.71 H new ATOM 1181 N ARG A 74 -18.865 -5.212 -0.877 1.00 2.42 N ATOM 1182 CA ARG A 74 -19.757 -6.385 -0.973 1.00 3.38 C ATOM 1183 C ARG A 74 -20.765 -6.166 -2.102 1.00 4.37 C ATOM 1184 O ARG A 74 -20.674 -6.793 -3.158 1.00 5.32 O ATOM 1185 CB ARG A 74 -20.487 -6.611 0.391 1.00 3.74 C ATOM 1186 CG ARG A 74 -21.907 -7.254 0.322 1.00 4.81 C ATOM 1187 CD ARG A 74 -22.292 -7.908 1.656 1.00 5.51 C ATOM 1188 NE ARG A 74 -21.228 -8.774 2.164 1.00 5.57 N ATOM 1189 CZ ARG A 74 -21.440 -9.810 2.970 1.00 6.43 C ATOM 1190 NH1 ARG A 74 -22.673 -10.117 3.351 1.00 7.15 N ATOM 1191 NH2 ARG A 74 -20.418 -10.542 3.394 1.00 6.82 N ATOM 0 H ARG A 74 -19.164 -4.410 -1.432 1.00 2.42 H new ATOM 0 HA ARG A 74 -19.170 -7.276 -1.197 1.00 3.38 H new ATOM 0 HB2 ARG A 74 -19.856 -7.244 1.015 1.00 3.74 H new ATOM 0 HB3 ARG A 74 -20.572 -5.649 0.896 1.00 3.74 H new ATOM 0 HG2 ARG A 74 -22.641 -6.491 0.064 1.00 4.81 H new ATOM 0 HG3 ARG A 74 -21.931 -8.001 -0.471 1.00 4.81 H new ATOM 0 HD2 ARG A 74 -22.512 -7.133 2.391 1.00 5.51 H new ATOM 0 HD3 ARG A 74 -23.204 -8.491 1.525 1.00 5.51 H new ATOM 0 HE ARG A 74 -20.268 -8.571 1.884 1.00 5.57 H new ATOM 0 HH11 ARG A 74 -23.461 -9.558 3.026 1.00 7.15 H new ATOM 0 HH12 ARG A 74 -22.833 -10.912 3.969 1.00 7.15 H new ATOM 0 HH21 ARG A 74 -19.469 -10.310 3.102 1.00 6.82 H new ATOM 0 HH22 ARG A 74 -20.582 -11.337 4.012 1.00 6.82 H new ATOM 1205 N GLY A 75 -21.723 -5.272 -1.870 1.00 4.50 N ATOM 1206 CA GLY A 75 -22.717 -4.966 -2.884 1.00 5.71 C ATOM 1207 C GLY A 75 -23.921 -5.886 -2.832 1.00 6.36 C ATOM 1208 O GLY A 75 -23.827 -7.025 -2.374 1.00 6.83 O ATOM 0 H GLY A 75 -21.828 -4.754 -0.998 1.00 4.50 H new ATOM 0 HA2 GLY A 75 -23.049 -3.935 -2.760 1.00 5.71 H new ATOM 0 HA3 GLY A 75 -22.256 -5.036 -3.869 1.00 5.71 H new ATOM 1212 N GLY A 76 -25.055 -5.383 -3.309 1.00 6.69 N ATOM 1213 CA GLY A 76 -26.288 -6.182 -3.316 1.00 7.53 C ATOM 1214 C GLY A 76 -27.532 -5.322 -3.215 1.00 7.98 C ATOM 1215 O GLY A 76 -28.539 -5.798 -2.650 1.00 8.34 O ATOM 1216 OXT GLY A 76 -27.499 -4.172 -3.701 1.00 8.24 O ATOM 0 H GLY A 76 -25.152 -4.442 -3.691 1.00 6.69 H new ATOM 0 HA2 GLY A 76 -26.331 -6.772 -4.231 1.00 7.53 H new ATOM 0 HA3 GLY A 76 -26.267 -6.886 -2.484 1.00 7.53 H new TER 1220 GLY A 76