USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 THR OG1 : rot 126:sc= 1.11 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.0118 USER MOD Single : A 1 MET CE :methyl -165:sc= 0 (180deg=-0.171) USER MOD Single : A 1 MET N :NH3+ 134:sc= 1.41 (180deg=0.398) USER MOD Single : A 2 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.41) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0.472 (180deg=0.087) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0412 USER MOD Single : A 25 ASN : amide:sc= 1.21 K(o=1.2,f=-2.3!) USER MOD Single : A 27 LYS NZ :NH3+ -124:sc= 1.16 (180deg=0.768) USER MOD Single : A 29 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0382) USER MOD Single : A 31 GLN : amide:sc= -0.13 K(o=-0.13,f=-0.87) 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=-0.32) USER MOD Single : A 41 GLN : amide:sc= 0.262 K(o=0.26,f=-2.6) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.46 K(o=0.46,f=-6.5!) USER MOD Single : A 55 THR OG1 : rot -64:sc= 0.251 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -150:sc= 0.0306 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 69:sc= 0.173 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.776 K(o=0.78,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.354 -4.231 -3.906 1.00 0.78 N ATOM 2 CA MET A 1 13.074 -5.025 -2.689 1.00 0.70 C ATOM 3 C MET A 1 11.678 -5.541 -2.621 1.00 0.62 C ATOM 4 O MET A 1 10.925 -5.188 -3.527 1.00 0.68 O ATOM 5 CB MET A 1 13.464 -4.338 -1.369 1.00 0.75 C ATOM 6 CG MET A 1 12.551 -3.286 -0.738 1.00 0.79 C ATOM 7 SD MET A 1 12.236 -1.767 -1.688 1.00 1.10 S ATOM 8 CE MET A 1 11.220 -0.942 -0.429 1.00 0.84 C ATOM 0 H1 MET A 1 13.859 -3.361 -3.644 1.00 0.78 H new ATOM 0 H2 MET A 1 13.941 -4.790 -4.557 1.00 0.78 H new ATOM 0 H3 MET A 1 12.458 -3.984 -4.373 1.00 0.78 H new ATOM 0 HA MET A 1 13.739 -5.882 -2.798 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.607 -5.124 -0.628 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.435 -3.868 -1.527 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.590 -3.757 -0.528 1.00 0.79 H new ATOM 0 HG3 MET A 1 12.981 -2.999 0.221 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.689 -0.105 -0.882 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.500 -1.651 -0.021 1.00 0.84 H new ATOM 0 HE3 MET A 1 11.861 -0.574 0.372 1.00 0.84 H new ATOM 20 N GLN A 2 11.288 -6.316 -1.593 1.00 0.59 N ATOM 21 CA GLN A 2 9.981 -6.882 -1.477 1.00 0.56 C ATOM 22 C GLN A 2 9.258 -6.425 -0.256 1.00 0.50 C ATOM 23 O GLN A 2 9.831 -6.529 0.827 1.00 0.60 O ATOM 24 CB GLN A 2 10.083 -8.416 -1.434 1.00 0.71 C ATOM 25 CG GLN A 2 8.802 -9.248 -1.525 1.00 1.15 C ATOM 26 CD GLN A 2 9.077 -10.725 -1.280 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.083 -11.483 -2.249 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.384 -11.126 -0.018 1.00 1.72 N ATOM 0 H GLN A 2 11.904 -6.556 -0.816 1.00 0.59 H new ATOM 0 HA GLN A 2 9.417 -6.547 -2.348 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.735 -8.725 -2.251 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.586 -8.686 -0.505 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.079 -8.885 -0.794 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.352 -9.119 -2.510 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.363 -10.455 0.750 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.635 -12.098 0.161 1.00 1.72 H new ATOM 37 N ILE A 3 8.036 -5.873 -0.351 1.00 0.44 N ATOM 38 CA ILE A 3 7.189 -5.583 0.765 1.00 0.42 C ATOM 39 C ILE A 3 5.912 -6.324 0.555 1.00 0.40 C ATOM 40 O ILE A 3 5.574 -6.900 -0.478 1.00 0.50 O ATOM 41 CB ILE A 3 6.865 -4.123 0.879 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.306 -3.629 -0.466 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.231 -3.447 1.087 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.914 -2.152 -0.427 1.00 0.72 C ATOM 0 H ILE A 3 7.619 -5.617 -1.246 1.00 0.44 H new ATOM 0 HA ILE A 3 7.708 -5.879 1.677 1.00 0.42 H new ATOM 0 HB ILE A 3 6.145 -3.916 1.671 1.00 0.48 H new ATOM 0 HG12 ILE A 3 7.052 -3.784 -1.245 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.435 -4.226 -0.736 1.00 0.55 H new ATOM 0 HG21 ILE A 3 8.093 -2.370 1.181 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.694 -3.835 1.994 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.875 -3.657 0.233 1.00 0.61 H new ATOM 0 HD11 ILE A 3 5.525 -1.853 -1.400 1.00 0.72 H new ATOM 0 HD12 ILE A 3 5.147 -1.999 0.332 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.790 -1.549 -0.185 1.00 0.72 H new ATOM 56 N PHE A 4 5.181 -6.441 1.678 1.00 0.37 N ATOM 57 CA PHE A 4 3.897 -7.054 1.821 1.00 0.38 C ATOM 58 C PHE A 4 2.830 -6.022 1.936 1.00 0.39 C ATOM 59 O PHE A 4 3.101 -4.929 2.432 1.00 0.60 O ATOM 60 CB PHE A 4 3.735 -7.939 3.069 1.00 0.45 C ATOM 61 CG PHE A 4 4.524 -9.202 3.059 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.796 -9.918 1.916 1.00 1.30 C ATOM 63 CD2 PHE A 4 4.951 -9.804 4.220 1.00 1.16 C ATOM 64 CE1 PHE A 4 5.556 -11.063 1.919 1.00 1.40 C ATOM 65 CE2 PHE A 4 5.731 -10.936 4.238 1.00 1.23 C ATOM 66 CZ PHE A 4 6.004 -11.637 3.086 1.00 0.85 C ATOM 0 H PHE A 4 5.522 -6.072 2.566 1.00 0.37 H new ATOM 0 HA PHE A 4 3.811 -7.673 0.928 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.021 -7.358 3.946 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.680 -8.189 3.182 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.395 -9.565 0.977 1.00 1.30 H new ATOM 0 HD2 PHE A 4 4.659 -9.366 5.163 1.00 1.16 H new ATOM 0 HE1 PHE A 4 5.809 -11.526 0.977 1.00 1.40 H new ATOM 0 HE2 PHE A 4 6.138 -11.282 5.176 1.00 1.23 H new ATOM 0 HZ PHE A 4 6.536 -12.577 3.097 1.00 0.85 H new ATOM 76 N VAL A 5 1.643 -6.406 1.431 1.00 0.35 N ATOM 77 CA VAL A 5 0.459 -5.627 1.619 1.00 0.35 C ATOM 78 C VAL A 5 -0.493 -6.497 2.366 1.00 0.35 C ATOM 79 O VAL A 5 -0.699 -7.604 1.872 1.00 0.46 O ATOM 80 CB VAL A 5 -0.054 -4.923 0.398 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.465 -4.342 0.596 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.028 -3.897 0.023 1.00 0.56 C ATOM 0 H VAL A 5 1.504 -7.260 0.890 1.00 0.35 H new ATOM 0 HA VAL A 5 0.665 -4.739 2.217 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.207 -5.609 -0.435 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.785 -3.844 -0.319 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.160 -5.147 0.833 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.451 -3.622 1.414 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.715 -3.346 -0.864 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.172 -3.202 0.850 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.965 -4.415 -0.183 1.00 0.56 H new ATOM 92 N LYS A 6 -0.952 -6.050 3.549 1.00 0.36 N ATOM 93 CA LYS A 6 -1.903 -6.736 4.368 1.00 0.39 C ATOM 94 C LYS A 6 -3.276 -6.168 4.261 1.00 0.46 C ATOM 95 O LYS A 6 -3.464 -4.955 4.343 1.00 0.53 O ATOM 96 CB LYS A 6 -1.521 -6.863 5.852 1.00 0.54 C ATOM 97 CG LYS A 6 -2.239 -8.029 6.534 1.00 1.22 C ATOM 98 CD LYS A 6 -1.491 -8.524 7.774 1.00 1.37 C ATOM 99 CE LYS A 6 -2.012 -9.889 8.229 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.383 -10.269 9.514 1.00 2.09 N ATOM 0 H LYS A 6 -0.644 -5.166 3.954 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.892 -7.744 3.953 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.443 -7.002 5.938 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.765 -5.935 6.369 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.244 -7.718 6.818 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.348 -8.850 5.826 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.425 -8.594 7.555 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.604 -7.801 8.582 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -3.096 -9.855 8.341 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.794 -10.642 7.471 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.743 -11.197 9.815 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.351 -10.320 9.394 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.613 -9.557 10.237 1.00 2.09 H new ATOM 114 N THR A 7 -4.349 -6.980 4.231 1.00 0.58 N ATOM 115 CA THR A 7 -5.694 -6.496 4.248 1.00 0.78 C ATOM 116 C THR A 7 -6.188 -6.552 5.652 1.00 0.94 C ATOM 117 O THR A 7 -5.493 -6.965 6.579 1.00 0.99 O ATOM 118 CB THR A 7 -6.719 -7.237 3.440 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.909 -8.624 3.673 1.00 0.90 O ATOM 120 CG2 THR A 7 -6.420 -7.006 1.949 1.00 0.92 C ATOM 0 H THR A 7 -4.279 -7.997 4.194 1.00 0.58 H new ATOM 0 HA THR A 7 -5.610 -5.505 3.801 1.00 0.78 H new ATOM 0 HB THR A 7 -7.664 -6.813 3.779 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.856 -8.798 3.857 1.00 0.90 H new ATOM 0 HG21 THR A 7 -7.155 -7.537 1.344 1.00 0.92 H new ATOM 0 HG22 THR A 7 -6.471 -5.940 1.729 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.422 -7.377 1.716 1.00 0.92 H new ATOM 128 N LEU A 8 -7.395 -6.017 5.911 1.00 1.17 N ATOM 129 CA LEU A 8 -8.117 -6.217 7.128 1.00 1.39 C ATOM 130 C LEU A 8 -8.353 -7.658 7.425 1.00 1.44 C ATOM 131 O LEU A 8 -7.972 -8.183 8.470 1.00 1.60 O ATOM 132 CB LEU A 8 -9.386 -5.351 7.192 1.00 1.66 C ATOM 133 CG LEU A 8 -9.067 -3.892 6.825 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.374 -3.089 6.704 1.00 2.53 C ATOM 135 CD2 LEU A 8 -8.086 -3.239 7.813 1.00 2.43 C ATOM 0 H LEU A 8 -7.887 -5.421 5.245 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.481 -5.866 7.940 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.137 -5.747 6.509 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -9.812 -5.394 8.194 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.563 -3.889 5.859 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.144 -2.056 6.444 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.000 -3.528 5.927 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.906 -3.114 7.655 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -7.894 -2.210 7.509 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -8.518 -3.247 8.814 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -7.149 -3.797 7.818 1.00 2.43 H new ATOM 147 N THR A 9 -9.015 -8.350 6.481 1.00 1.41 N ATOM 148 CA THR A 9 -9.319 -9.738 6.652 1.00 1.51 C ATOM 149 C THR A 9 -8.177 -10.683 6.799 1.00 1.37 C ATOM 150 O THR A 9 -8.364 -11.699 7.466 1.00 1.62 O ATOM 151 CB THR A 9 -10.187 -10.356 5.596 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.567 -10.330 4.319 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.549 -9.647 5.674 1.00 2.08 C ATOM 0 H THR A 9 -9.340 -7.950 5.601 1.00 1.41 H new ATOM 0 HA THR A 9 -9.844 -9.638 7.602 1.00 1.51 H new ATOM 0 HB THR A 9 -10.342 -11.421 5.769 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.162 -10.742 3.658 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.219 -10.063 4.922 1.00 2.08 H new ATOM 0 HG22 THR A 9 -11.979 -9.794 6.665 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.415 -8.581 5.491 1.00 2.08 H new ATOM 161 N GLY A 10 -7.025 -10.379 6.174 1.00 1.18 N ATOM 162 CA GLY A 10 -5.830 -11.117 6.436 1.00 1.22 C ATOM 163 C GLY A 10 -5.081 -11.542 5.220 1.00 0.99 C ATOM 164 O GLY A 10 -4.246 -12.425 5.411 1.00 1.31 O ATOM 0 H GLY A 10 -6.922 -9.628 5.492 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.172 -10.509 7.057 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.086 -12.003 7.016 1.00 1.22 H new ATOM 168 N LYS A 11 -5.303 -11.010 4.006 1.00 0.73 N ATOM 169 CA LYS A 11 -4.709 -11.469 2.788 1.00 0.60 C ATOM 170 C LYS A 11 -3.440 -10.708 2.612 1.00 0.51 C ATOM 171 O LYS A 11 -3.414 -9.499 2.391 1.00 0.63 O ATOM 172 CB LYS A 11 -5.742 -11.316 1.659 1.00 0.75 C ATOM 173 CG LYS A 11 -5.088 -11.216 0.279 1.00 0.87 C ATOM 174 CD LYS A 11 -6.137 -11.230 -0.834 1.00 1.04 C ATOM 175 CE LYS A 11 -5.669 -11.767 -2.188 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.750 -11.729 -3.198 1.00 1.40 N ATOM 0 H LYS A 11 -5.930 -10.218 3.866 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.442 -12.526 2.789 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.422 -12.168 1.675 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -6.343 -10.425 1.839 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -4.501 -10.299 0.218 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.396 -12.047 0.141 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.984 -11.829 -0.501 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.502 -10.213 -0.975 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.822 -11.178 -2.540 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -5.317 -12.792 -2.071 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.361 -11.971 -4.132 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -7.489 -12.415 -2.942 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.161 -10.774 -3.231 1.00 1.40 H new ATOM 190 N THR A 12 -2.334 -11.472 2.664 1.00 0.49 N ATOM 191 CA THR A 12 -1.018 -10.964 2.426 1.00 0.48 C ATOM 192 C THR A 12 -0.628 -10.972 0.988 1.00 0.52 C ATOM 193 O THR A 12 -0.612 -12.037 0.375 1.00 0.72 O ATOM 194 CB THR A 12 0.102 -11.641 3.158 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.322 -11.813 4.502 1.00 0.77 O ATOM 196 CG2 THR A 12 1.222 -10.595 3.285 1.00 0.78 C ATOM 0 H THR A 12 -2.355 -12.469 2.877 1.00 0.49 H new ATOM 0 HA THR A 12 -1.129 -9.951 2.813 1.00 0.48 H new ATOM 0 HB THR A 12 0.393 -12.567 2.662 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.386 -12.256 5.014 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.070 -11.032 3.813 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.538 -10.277 2.291 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.854 -9.733 3.841 1.00 0.78 H new ATOM 204 N ILE A 13 -0.423 -9.766 0.427 1.00 0.48 N ATOM 205 CA ILE A 13 0.031 -9.683 -0.926 1.00 0.55 C ATOM 206 C ILE A 13 1.472 -9.361 -1.126 1.00 0.51 C ATOM 207 O ILE A 13 1.985 -8.484 -0.433 1.00 0.56 O ATOM 208 CB ILE A 13 -0.729 -8.570 -1.583 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.242 -8.658 -1.324 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.464 -8.501 -3.096 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.174 -7.974 -2.322 1.00 1.55 C ATOM 0 H ILE A 13 -0.567 -8.871 0.895 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.127 -10.679 -1.340 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.359 -7.653 -1.125 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.514 -9.713 -1.280 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.439 -8.236 -0.338 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.036 -7.680 -3.528 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.599 -8.335 -3.272 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.767 -9.439 -3.562 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.209 -8.119 -2.012 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.951 -6.908 -2.356 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.028 -8.407 -3.312 1.00 1.55 H new ATOM 223 N THR A 14 2.304 -10.093 -1.887 1.00 0.55 N ATOM 224 CA THR A 14 3.714 -9.929 -2.065 1.00 0.54 C ATOM 225 C THR A 14 4.017 -9.001 -3.191 1.00 0.55 C ATOM 226 O THR A 14 3.781 -9.369 -4.341 1.00 0.72 O ATOM 227 CB THR A 14 4.479 -11.181 -2.380 1.00 0.67 C ATOM 228 OG1 THR A 14 4.419 -12.103 -1.303 1.00 1.08 O ATOM 229 CG2 THR A 14 5.985 -10.971 -2.616 1.00 1.03 C ATOM 0 H THR A 14 1.951 -10.879 -2.432 1.00 0.55 H new ATOM 0 HA THR A 14 4.029 -9.552 -1.092 1.00 0.54 H new ATOM 0 HB THR A 14 4.002 -11.540 -3.292 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.924 -12.910 -1.535 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.456 -11.929 -2.837 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.130 -10.293 -3.457 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.437 -10.542 -1.722 1.00 1.03 H new ATOM 237 N LEU A 15 4.450 -7.749 -2.962 1.00 0.50 N ATOM 238 CA LEU A 15 4.787 -6.819 -3.994 1.00 0.55 C ATOM 239 C LEU A 15 6.251 -6.542 -3.985 1.00 0.52 C ATOM 240 O LEU A 15 6.874 -6.053 -3.044 1.00 0.58 O ATOM 241 CB LEU A 15 4.125 -5.448 -3.781 1.00 0.69 C ATOM 242 CG LEU A 15 2.592 -5.389 -3.671 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.218 -3.914 -3.454 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.846 -6.010 -4.864 1.00 1.55 C ATOM 0 H LEU A 15 4.570 -7.370 -2.023 1.00 0.50 H new ATOM 0 HA LEU A 15 4.448 -7.277 -4.923 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.541 -5.016 -2.871 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.424 -4.802 -4.606 1.00 0.69 H new ATOM 0 HG LEU A 15 2.273 -6.005 -2.830 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.135 -3.822 -3.370 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.685 -3.551 -2.539 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.568 -3.322 -4.300 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.771 -5.926 -4.705 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.120 -5.483 -5.778 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.118 -7.062 -4.956 1.00 1.55 H new ATOM 256 N GLU A 16 6.857 -6.707 -5.175 1.00 0.59 N ATOM 257 CA GLU A 16 8.198 -6.332 -5.500 1.00 0.63 C ATOM 258 C GLU A 16 8.176 -4.959 -6.078 1.00 0.65 C ATOM 259 O GLU A 16 7.576 -4.600 -7.089 1.00 0.81 O ATOM 260 CB GLU A 16 8.805 -7.268 -6.558 1.00 0.76 C ATOM 261 CG GLU A 16 10.242 -6.896 -6.932 1.00 1.41 C ATOM 262 CD GLU A 16 10.902 -8.026 -7.709 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.641 -8.224 -8.926 1.00 1.95 O ATOM 264 OE2 GLU A 16 11.733 -8.780 -7.137 1.00 1.92 O ATOM 0 H GLU A 16 6.374 -7.133 -5.966 1.00 0.59 H new ATOM 0 HA GLU A 16 8.796 -6.386 -4.590 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.786 -8.291 -6.183 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.185 -7.245 -7.454 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.244 -5.986 -7.531 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.815 -6.684 -6.029 1.00 1.41 H new ATOM 271 N VAL A 17 8.860 -4.083 -5.320 1.00 0.61 N ATOM 272 CA VAL A 17 9.007 -2.690 -5.611 1.00 0.63 C ATOM 273 C VAL A 17 10.432 -2.255 -5.612 1.00 0.65 C ATOM 274 O VAL A 17 11.374 -2.992 -5.328 1.00 0.76 O ATOM 275 CB VAL A 17 8.331 -1.849 -4.569 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.805 -2.036 -4.626 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.702 -2.281 -3.141 1.00 0.92 C ATOM 0 H VAL A 17 9.334 -4.361 -4.461 1.00 0.61 H new ATOM 0 HA VAL A 17 8.564 -2.557 -6.598 1.00 0.63 H new ATOM 0 HB VAL A 17 8.649 -0.828 -4.778 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.334 -1.417 -3.862 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.439 -1.740 -5.609 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.560 -3.083 -4.447 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.188 -1.642 -2.423 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.402 -3.317 -2.985 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.779 -2.190 -3.002 1.00 0.92 H new ATOM 287 N GLU A 18 10.660 -0.964 -5.912 1.00 0.68 N ATOM 288 CA GLU A 18 11.871 -0.233 -5.701 1.00 0.74 C ATOM 289 C GLU A 18 11.709 0.691 -4.543 1.00 0.71 C ATOM 290 O GLU A 18 10.575 1.087 -4.278 1.00 0.74 O ATOM 291 CB GLU A 18 12.325 0.658 -6.868 1.00 0.88 C ATOM 292 CG GLU A 18 12.857 -0.091 -8.091 1.00 1.16 C ATOM 293 CD GLU A 18 14.250 -0.676 -7.902 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.210 -0.041 -7.390 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.453 -1.856 -8.293 1.00 2.35 O ATOM 0 H GLU A 18 9.936 -0.385 -6.337 1.00 0.68 H new ATOM 0 HA GLU A 18 12.618 -1.013 -5.554 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.484 1.278 -7.179 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.102 1.332 -6.508 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.166 -0.897 -8.339 1.00 1.16 H new ATOM 0 HG3 GLU A 18 12.872 0.589 -8.942 1.00 1.16 H new ATOM 302 N PRO A 19 12.628 1.165 -3.756 1.00 0.74 N ATOM 303 CA PRO A 19 12.354 2.012 -2.632 1.00 0.74 C ATOM 304 C PRO A 19 12.007 3.358 -3.170 1.00 0.70 C ATOM 305 O PRO A 19 11.526 4.217 -2.433 1.00 0.74 O ATOM 306 CB PRO A 19 13.668 1.865 -1.868 1.00 0.86 C ATOM 307 CG PRO A 19 14.787 1.582 -2.884 1.00 0.95 C ATOM 308 CD PRO A 19 13.991 0.657 -3.818 1.00 0.82 C ATOM 0 HA PRO A 19 11.515 1.791 -1.972 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.885 2.774 -1.307 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.598 1.053 -1.144 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.148 2.482 -3.382 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.654 1.094 -2.438 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.381 0.689 -4.835 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.044 -0.381 -3.489 1.00 0.82 H new ATOM 316 N SER A 20 12.294 3.600 -4.461 1.00 0.70 N ATOM 317 CA SER A 20 11.984 4.819 -5.140 1.00 0.74 C ATOM 318 C SER A 20 10.620 4.881 -5.735 1.00 0.71 C ATOM 319 O SER A 20 10.230 5.926 -6.256 1.00 0.80 O ATOM 320 CB SER A 20 13.009 5.015 -6.270 1.00 0.89 C ATOM 321 OG SER A 20 14.289 4.635 -5.790 1.00 1.45 O ATOM 0 H SER A 20 12.762 2.917 -5.057 1.00 0.70 H new ATOM 0 HA SER A 20 12.021 5.603 -4.384 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.736 4.413 -7.137 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.020 6.055 -6.595 1.00 0.89 H new ATOM 0 HG SER A 20 14.953 4.753 -6.501 1.00 1.45 H new ATOM 327 N ASP A 21 9.800 3.816 -5.710 1.00 0.70 N ATOM 328 CA ASP A 21 8.445 3.875 -6.163 1.00 0.73 C ATOM 329 C ASP A 21 7.608 4.791 -5.337 1.00 0.64 C ATOM 330 O ASP A 21 7.863 4.940 -4.143 1.00 0.66 O ATOM 331 CB ASP A 21 7.695 2.531 -6.135 1.00 0.87 C ATOM 332 CG ASP A 21 8.178 1.777 -7.366 1.00 1.05 C ATOM 333 OD1 ASP A 21 7.853 2.198 -8.508 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.715 0.679 -7.060 1.00 1.50 O ATOM 0 H ASP A 21 10.083 2.897 -5.369 1.00 0.70 H new ATOM 0 HA ASP A 21 8.562 4.221 -7.190 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.915 1.977 -5.223 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.616 2.682 -6.164 1.00 0.87 H new ATOM 339 N THR A 22 6.605 5.490 -5.897 1.00 0.63 N ATOM 340 CA THR A 22 5.710 6.251 -5.080 1.00 0.58 C ATOM 341 C THR A 22 4.527 5.464 -4.632 1.00 0.53 C ATOM 342 O THR A 22 4.192 4.397 -5.145 1.00 0.58 O ATOM 343 CB THR A 22 5.162 7.413 -5.855 1.00 0.63 C ATOM 344 OG1 THR A 22 4.760 6.913 -7.121 1.00 0.70 O ATOM 345 CG2 THR A 22 6.156 8.577 -6.000 1.00 0.75 C ATOM 0 H THR A 22 6.415 5.529 -6.898 1.00 0.63 H new ATOM 0 HA THR A 22 6.296 6.565 -4.216 1.00 0.58 H new ATOM 0 HB THR A 22 4.319 7.841 -5.312 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.393 7.644 -7.660 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.693 9.382 -6.571 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.432 8.945 -5.012 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.049 8.230 -6.520 1.00 0.75 H new ATOM 353 N ILE A 23 3.802 5.900 -3.587 1.00 0.51 N ATOM 354 CA ILE A 23 2.596 5.239 -3.194 1.00 0.48 C ATOM 355 C ILE A 23 1.504 5.131 -4.201 1.00 0.48 C ATOM 356 O ILE A 23 0.612 4.284 -4.153 1.00 0.51 O ATOM 357 CB ILE A 23 2.030 5.801 -1.923 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.094 6.151 -0.869 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.025 4.862 -1.234 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.971 4.974 -0.447 1.00 0.73 C ATOM 0 H ILE A 23 4.049 6.708 -3.015 1.00 0.51 H new ATOM 0 HA ILE A 23 2.953 4.218 -3.055 1.00 0.48 H new ATOM 0 HB ILE A 23 1.532 6.708 -2.266 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.732 6.942 -1.263 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.596 6.553 0.013 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.656 5.331 -0.322 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.189 4.667 -1.906 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.517 3.922 -0.985 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.694 5.307 0.298 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.346 4.189 -0.021 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.500 4.584 -1.317 1.00 0.73 H new ATOM 372 N GLU A 24 1.482 6.010 -5.219 1.00 0.50 N ATOM 373 CA GLU A 24 0.789 5.911 -6.465 1.00 0.53 C ATOM 374 C GLU A 24 1.183 4.675 -7.198 1.00 0.50 C ATOM 375 O GLU A 24 0.276 3.918 -7.540 1.00 0.55 O ATOM 376 CB GLU A 24 0.962 7.217 -7.257 1.00 0.64 C ATOM 377 CG GLU A 24 0.204 7.166 -8.585 1.00 0.95 C ATOM 378 CD GLU A 24 0.187 8.565 -9.183 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.208 9.069 -9.724 1.00 1.56 O ATOM 380 OE2 GLU A 24 -0.873 9.238 -9.093 1.00 1.62 O ATOM 0 H GLU A 24 2.007 6.882 -5.159 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.282 5.800 -6.297 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.602 8.056 -6.662 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.021 7.392 -7.447 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.685 6.467 -9.269 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.814 6.809 -8.427 1.00 0.95 H new ATOM 387 N ASN A 25 2.467 4.463 -7.539 1.00 0.51 N ATOM 388 CA ASN A 25 3.009 3.305 -8.179 1.00 0.52 C ATOM 389 C ASN A 25 2.626 2.053 -7.468 1.00 0.47 C ATOM 390 O ASN A 25 2.291 1.067 -8.123 1.00 0.53 O ATOM 391 CB ASN A 25 4.526 3.241 -8.419 1.00 0.64 C ATOM 392 CG ASN A 25 5.090 4.382 -9.255 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.299 5.262 -9.589 1.00 2.13 O ATOM 394 ND2 ASN A 25 6.421 4.346 -9.534 1.00 1.57 N ATOM 0 H ASN A 25 3.185 5.162 -7.350 1.00 0.51 H new ATOM 0 HA ASN A 25 2.558 3.398 -9.167 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.032 3.232 -7.454 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.762 2.298 -8.911 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.850 5.100 -10.070 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.990 3.565 -9.207 1.00 1.57 H new ATOM 401 N VAL A 26 2.805 1.944 -6.139 1.00 0.45 N ATOM 402 CA VAL A 26 2.520 0.787 -5.347 1.00 0.44 C ATOM 403 C VAL A 26 1.076 0.424 -5.394 1.00 0.40 C ATOM 404 O VAL A 26 0.803 -0.740 -5.676 1.00 0.44 O ATOM 405 CB VAL A 26 2.949 1.024 -3.928 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.678 -0.208 -3.049 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.456 1.301 -3.792 1.00 0.62 C ATOM 0 H VAL A 26 3.173 2.715 -5.582 1.00 0.45 H new ATOM 0 HA VAL A 26 3.081 -0.050 -5.764 1.00 0.44 H new ATOM 0 HB VAL A 26 2.372 1.892 -3.610 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.000 -0.004 -2.028 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.611 -0.432 -3.056 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.231 -1.062 -3.440 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.703 1.464 -2.743 1.00 0.62 H new ATOM 0 HG22 VAL A 26 5.018 0.447 -4.169 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.716 2.189 -4.368 1.00 0.62 H new ATOM 417 N LYS A 27 0.072 1.297 -5.189 1.00 0.40 N ATOM 418 CA LYS A 27 -1.311 0.958 -5.326 1.00 0.41 C ATOM 419 C LYS A 27 -1.688 0.689 -6.742 1.00 0.38 C ATOM 420 O LYS A 27 -2.618 -0.086 -6.963 1.00 0.42 O ATOM 421 CB LYS A 27 -2.241 2.004 -4.691 1.00 0.51 C ATOM 422 CG LYS A 27 -2.513 3.331 -5.404 1.00 0.76 C ATOM 423 CD LYS A 27 -3.307 4.339 -4.572 1.00 0.82 C ATOM 424 CE LYS A 27 -2.687 4.813 -3.256 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.666 5.650 -2.526 1.00 1.11 N ATOM 0 H LYS A 27 0.228 2.268 -4.920 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.448 0.030 -4.770 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -3.205 1.522 -4.528 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -1.834 2.243 -3.709 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -1.561 3.780 -5.687 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -3.057 3.130 -6.327 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -3.491 5.216 -5.192 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.278 3.898 -4.347 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.399 3.956 -2.647 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -1.779 5.383 -3.453 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.246 6.580 -2.324 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.519 5.775 -3.108 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -3.923 5.184 -1.632 1.00 1.11 H new ATOM 439 N ALA A 28 -0.939 1.131 -7.768 1.00 0.39 N ATOM 440 CA ALA A 28 -1.166 0.810 -9.143 1.00 0.39 C ATOM 441 C ALA A 28 -0.813 -0.619 -9.380 1.00 0.36 C ATOM 442 O ALA A 28 -1.434 -1.212 -10.260 1.00 0.42 O ATOM 443 CB ALA A 28 -0.277 1.643 -10.082 1.00 0.51 C ATOM 0 H ALA A 28 -0.135 1.743 -7.631 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.216 1.018 -9.350 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.482 1.367 -11.116 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.490 2.702 -9.940 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.772 1.450 -9.856 1.00 0.51 H new ATOM 449 N LYS A 29 0.108 -1.220 -8.605 1.00 0.39 N ATOM 450 CA LYS A 29 0.441 -2.610 -8.591 1.00 0.43 C ATOM 451 C LYS A 29 -0.689 -3.415 -8.048 1.00 0.44 C ATOM 452 O LYS A 29 -0.972 -4.504 -8.546 1.00 0.54 O ATOM 453 CB LYS A 29 1.762 -2.894 -7.858 1.00 0.54 C ATOM 454 CG LYS A 29 2.966 -2.214 -8.514 1.00 0.65 C ATOM 455 CD LYS A 29 4.354 -2.296 -7.874 1.00 1.08 C ATOM 456 CE LYS A 29 5.382 -1.277 -8.366 1.00 1.24 C ATOM 457 NZ LYS A 29 5.557 -1.486 -9.820 1.00 1.44 N ATOM 0 H LYS A 29 0.664 -0.689 -7.935 1.00 0.39 H new ATOM 0 HA LYS A 29 0.605 -2.917 -9.624 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.678 -2.556 -6.825 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.931 -3.970 -7.828 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.053 -2.619 -9.522 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.721 -1.157 -8.615 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.242 -2.178 -6.796 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.753 -3.296 -8.046 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.042 -0.261 -8.163 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.330 -1.406 -7.844 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.336 -0.889 -10.165 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.779 -2.485 -10.003 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.679 -1.230 -10.316 1.00 1.44 H new ATOM 471 N ILE A 30 -1.261 -3.007 -6.901 1.00 0.41 N ATOM 472 CA ILE A 30 -2.440 -3.654 -6.416 1.00 0.44 C ATOM 473 C ILE A 30 -3.595 -3.583 -7.356 1.00 0.45 C ATOM 474 O ILE A 30 -4.336 -4.557 -7.467 1.00 0.56 O ATOM 475 CB ILE A 30 -2.802 -3.241 -5.021 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.604 -3.281 -4.057 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.017 -4.012 -4.478 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.821 -2.625 -2.693 1.00 1.32 C ATOM 0 H ILE A 30 -0.915 -2.244 -6.319 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.179 -4.711 -6.362 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.102 -2.195 -5.085 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.326 -4.323 -3.897 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.757 -2.796 -4.541 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.238 -3.676 -3.465 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.880 -3.828 -5.118 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.795 -5.079 -4.466 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.912 -2.713 -2.098 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.064 -1.571 -2.831 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.642 -3.122 -2.177 1.00 1.32 H new ATOM 490 N GLN A 31 -3.852 -2.512 -8.129 1.00 0.41 N ATOM 491 CA GLN A 31 -4.903 -2.497 -9.099 1.00 0.48 C ATOM 492 C GLN A 31 -4.775 -3.531 -10.165 1.00 0.52 C ATOM 493 O GLN A 31 -5.645 -4.318 -10.535 1.00 0.66 O ATOM 494 CB GLN A 31 -5.051 -1.172 -9.864 1.00 0.52 C ATOM 495 CG GLN A 31 -6.183 -1.124 -10.891 1.00 0.70 C ATOM 496 CD GLN A 31 -6.284 0.115 -11.770 1.00 0.97 C ATOM 497 OE1 GLN A 31 -5.636 1.128 -11.515 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.933 -0.034 -12.957 1.00 1.43 N ATOM 0 H GLN A 31 -3.321 -1.642 -8.080 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.767 -2.685 -8.461 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.207 -0.371 -9.141 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.112 -0.962 -10.375 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.082 -1.992 -11.543 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.127 -1.235 -10.357 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.464 -0.884 -13.145 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.888 0.705 -13.659 1.00 1.43 H new ATOM 507 N ASP A 32 -3.549 -3.697 -10.691 1.00 0.50 N ATOM 508 CA ASP A 32 -3.082 -4.764 -11.521 1.00 0.60 C ATOM 509 C ASP A 32 -3.421 -6.140 -11.059 1.00 0.65 C ATOM 510 O ASP A 32 -4.157 -6.854 -11.738 1.00 0.81 O ATOM 511 CB ASP A 32 -1.555 -4.713 -11.697 1.00 0.67 C ATOM 512 CG ASP A 32 -1.194 -5.351 -13.031 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.826 -4.967 -14.050 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.245 -6.177 -13.103 1.00 1.51 O ATOM 0 H ASP A 32 -2.812 -3.014 -10.516 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.612 -4.590 -12.458 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.206 -3.681 -11.665 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.063 -5.241 -10.880 1.00 0.67 H new ATOM 519 N LYS A 33 -3.009 -6.565 -9.852 1.00 0.62 N ATOM 520 CA LYS A 33 -3.217 -7.884 -9.340 1.00 0.73 C ATOM 521 C LYS A 33 -4.637 -8.159 -8.982 1.00 0.69 C ATOM 522 O LYS A 33 -5.129 -9.206 -9.399 1.00 0.83 O ATOM 523 CB LYS A 33 -2.400 -8.139 -8.062 1.00 0.85 C ATOM 524 CG LYS A 33 -0.906 -7.901 -8.289 1.00 1.31 C ATOM 525 CD LYS A 33 -0.013 -8.544 -7.225 1.00 1.71 C ATOM 526 CE LYS A 33 1.475 -8.711 -7.537 1.00 2.26 C ATOM 527 NZ LYS A 33 1.778 -9.712 -8.583 1.00 2.62 N ATOM 0 H LYS A 33 -2.507 -5.960 -9.202 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.902 -8.537 -10.154 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.756 -7.485 -7.266 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.559 -9.164 -7.727 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.629 -8.292 -9.268 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.717 -6.828 -8.309 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.098 -7.950 -6.315 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.419 -9.530 -7.001 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.878 -7.747 -7.848 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.995 -8.993 -6.622 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.806 -9.760 -8.730 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.427 -10.644 -8.283 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.314 -9.437 -9.472 1.00 2.62 H new ATOM 541 N GLU A 34 -5.246 -7.300 -8.146 1.00 0.63 N ATOM 542 CA GLU A 34 -6.498 -7.578 -7.513 1.00 0.67 C ATOM 543 C GLU A 34 -7.589 -7.036 -8.371 1.00 0.69 C ATOM 544 O GLU A 34 -8.465 -7.781 -8.805 1.00 0.95 O ATOM 545 CB GLU A 34 -6.601 -6.939 -6.118 1.00 0.73 C ATOM 546 CG GLU A 34 -5.858 -7.680 -5.005 1.00 0.83 C ATOM 547 CD GLU A 34 -6.388 -9.101 -4.870 1.00 0.95 C ATOM 548 OE1 GLU A 34 -7.542 -9.326 -4.418 1.00 1.48 O ATOM 549 OE2 GLU A 34 -5.625 -10.035 -5.233 1.00 1.37 O ATOM 0 H GLU A 34 -4.858 -6.388 -7.904 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.583 -8.658 -7.390 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.217 -5.920 -6.173 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.654 -6.868 -5.845 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.790 -7.702 -5.224 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.979 -7.148 -4.061 1.00 0.83 H new ATOM 556 N GLY A 35 -7.621 -5.724 -8.670 1.00 0.63 N ATOM 557 CA GLY A 35 -8.568 -5.103 -9.542 1.00 0.68 C ATOM 558 C GLY A 35 -9.057 -3.807 -8.992 1.00 0.76 C ATOM 559 O GLY A 35 -9.774 -3.060 -9.656 1.00 1.12 O ATOM 0 H GLY A 35 -6.949 -5.062 -8.282 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.110 -4.935 -10.517 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.413 -5.774 -9.699 1.00 0.68 H new ATOM 563 N ILE A 36 -8.570 -3.411 -7.803 1.00 0.70 N ATOM 564 CA ILE A 36 -9.074 -2.323 -7.024 1.00 0.76 C ATOM 565 C ILE A 36 -8.708 -0.987 -7.572 1.00 0.71 C ATOM 566 O ILE A 36 -7.499 -0.823 -7.730 1.00 0.73 O ATOM 567 CB ILE A 36 -8.742 -2.519 -5.574 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.092 -3.921 -5.050 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.546 -1.462 -4.800 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.512 -4.233 -3.672 1.00 1.16 C ATOM 0 H ILE A 36 -7.779 -3.878 -7.360 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.162 -2.330 -7.095 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.665 -2.415 -5.439 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.177 -4.021 -5.007 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.731 -4.664 -5.761 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.342 -1.559 -3.734 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.256 -0.466 -5.136 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.611 -1.610 -4.981 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.804 -5.240 -3.374 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.425 -4.167 -3.712 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.893 -3.515 -2.946 1.00 1.16 H new ATOM 582 N PRO A 37 -9.586 -0.051 -7.782 1.00 0.75 N ATOM 583 CA PRO A 37 -9.124 1.238 -8.210 1.00 0.79 C ATOM 584 C PRO A 37 -8.262 1.931 -7.212 1.00 0.75 C ATOM 585 O PRO A 37 -8.470 1.845 -6.003 1.00 0.75 O ATOM 586 CB PRO A 37 -10.409 2.021 -8.478 1.00 0.95 C ATOM 587 CG PRO A 37 -11.422 0.941 -8.892 1.00 1.02 C ATOM 588 CD PRO A 37 -11.023 -0.205 -7.949 1.00 0.85 C ATOM 0 HA PRO A 37 -8.480 1.151 -9.085 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.740 2.560 -7.591 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.269 2.760 -9.267 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.453 1.261 -8.740 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.326 0.665 -9.942 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.544 -0.134 -6.994 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.272 -1.176 -8.376 1.00 0.85 H new ATOM 596 N PRO A 38 -7.353 2.765 -7.625 1.00 0.81 N ATOM 597 CA PRO A 38 -6.453 3.470 -6.759 1.00 0.85 C ATOM 598 C PRO A 38 -6.967 4.638 -5.991 1.00 0.89 C ATOM 599 O PRO A 38 -6.178 5.118 -5.179 1.00 0.99 O ATOM 600 CB PRO A 38 -5.264 3.840 -7.643 1.00 1.01 C ATOM 601 CG PRO A 38 -5.912 4.017 -9.025 1.00 1.25 C ATOM 602 CD PRO A 38 -7.010 2.941 -9.027 1.00 0.98 C ATOM 0 HA PRO A 38 -6.212 2.805 -5.930 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.777 4.754 -7.304 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.505 3.058 -7.649 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.326 5.017 -9.153 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.194 3.864 -9.831 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.875 3.258 -9.610 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.652 2.010 -9.468 1.00 0.98 H new ATOM 610 N ASP A 39 -8.230 5.043 -6.207 1.00 0.96 N ATOM 611 CA ASP A 39 -8.884 6.022 -5.395 1.00 1.11 C ATOM 612 C ASP A 39 -9.434 5.503 -4.112 1.00 1.00 C ATOM 613 O ASP A 39 -9.475 6.245 -3.132 1.00 1.14 O ATOM 614 CB ASP A 39 -10.058 6.763 -6.056 1.00 1.39 C ATOM 615 CG ASP A 39 -9.585 7.986 -6.827 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.231 9.000 -6.167 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.662 7.839 -8.077 1.00 2.23 O ATOM 0 H ASP A 39 -8.811 4.682 -6.964 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.050 6.703 -5.227 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.582 6.087 -6.731 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.773 7.068 -5.292 1.00 1.39 H new ATOM 622 N GLN A 40 -9.821 4.214 -4.105 1.00 0.87 N ATOM 623 CA GLN A 40 -10.322 3.556 -2.938 1.00 0.84 C ATOM 624 C GLN A 40 -9.222 3.139 -2.023 1.00 0.67 C ATOM 625 O GLN A 40 -9.305 3.108 -0.796 1.00 0.80 O ATOM 626 CB GLN A 40 -11.088 2.287 -3.348 1.00 0.95 C ATOM 627 CG GLN A 40 -12.178 2.612 -4.372 1.00 1.32 C ATOM 628 CD GLN A 40 -13.022 1.390 -4.704 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.650 0.229 -4.541 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.224 1.642 -5.288 1.00 2.02 N ATOM 0 H GLN A 40 -9.785 3.615 -4.930 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.971 4.265 -2.423 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.394 1.559 -3.768 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.537 1.828 -2.467 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.820 3.402 -3.982 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -11.719 2.995 -5.283 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.533 2.604 -5.424 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.816 0.869 -5.590 1.00 2.02 H new ATOM 639 N GLN A 41 -8.083 2.629 -2.523 1.00 0.56 N ATOM 640 CA GLN A 41 -7.029 2.030 -1.765 1.00 0.51 C ATOM 641 C GLN A 41 -6.233 2.963 -0.920 1.00 0.49 C ATOM 642 O GLN A 41 -5.327 3.625 -1.423 1.00 0.65 O ATOM 643 CB GLN A 41 -6.042 1.313 -2.701 1.00 0.67 C ATOM 644 CG GLN A 41 -6.561 0.185 -3.595 1.00 0.69 C ATOM 645 CD GLN A 41 -5.326 -0.333 -4.320 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.296 -0.504 -3.672 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.422 -0.300 -5.676 1.00 0.61 N ATOM 0 H GLN A 41 -7.886 2.636 -3.524 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.547 1.347 -1.091 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.594 2.067 -3.348 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.241 0.904 -2.085 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.033 -0.601 -3.006 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.309 0.550 -4.299 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.328 -0.151 -6.120 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.588 -0.424 -6.250 1.00 0.61 H new ATOM 656 N ARG A 42 -6.512 3.142 0.385 1.00 0.47 N ATOM 657 CA ARG A 42 -5.750 3.877 1.345 1.00 0.55 C ATOM 658 C ARG A 42 -4.788 2.930 1.977 1.00 0.46 C ATOM 659 O ARG A 42 -5.251 1.886 2.434 1.00 0.52 O ATOM 660 CB ARG A 42 -6.628 4.537 2.421 1.00 0.73 C ATOM 661 CG ARG A 42 -7.496 5.650 1.832 1.00 1.04 C ATOM 662 CD ARG A 42 -8.250 6.477 2.876 1.00 1.28 C ATOM 663 NE ARG A 42 -9.147 7.297 2.013 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.988 8.313 2.365 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.990 8.844 3.622 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.835 8.860 1.444 1.00 2.78 N ATOM 0 H ARG A 42 -7.348 2.733 0.803 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.233 4.690 0.835 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.265 3.784 2.884 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.995 4.946 3.208 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.864 6.316 1.245 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.218 5.208 1.145 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.809 5.850 3.570 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.579 7.094 3.473 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.130 7.067 1.020 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.351 8.482 4.330 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.631 9.603 3.854 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.842 8.510 0.486 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.461 9.619 1.714 1.00 2.78 H new ATOM 680 N LEU A 43 -3.501 3.308 2.083 1.00 0.46 N ATOM 681 CA LEU A 43 -2.516 2.478 2.704 1.00 0.42 C ATOM 682 C LEU A 43 -2.063 3.076 3.991 1.00 0.43 C ATOM 683 O LEU A 43 -1.550 4.189 4.085 1.00 0.55 O ATOM 684 CB LEU A 43 -1.321 2.120 1.804 1.00 0.55 C ATOM 685 CG LEU A 43 -1.563 1.506 0.415 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.361 1.248 -0.510 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.324 0.170 0.379 1.00 1.12 C ATOM 0 H LEU A 43 -3.141 4.197 1.735 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.013 1.528 2.901 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.740 3.031 1.659 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.692 1.425 2.361 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.149 2.348 0.047 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.710 0.813 -1.447 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.149 2.189 -0.714 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.330 0.558 -0.025 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.431 -0.160 -0.654 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.770 -0.580 0.943 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.311 0.301 0.822 1.00 1.12 H new ATOM 699 N ILE A 44 -2.259 2.320 5.087 1.00 0.42 N ATOM 700 CA ILE A 44 -1.716 2.754 6.337 1.00 0.46 C ATOM 701 C ILE A 44 -0.490 1.960 6.633 1.00 0.42 C ATOM 702 O ILE A 44 -0.501 0.732 6.569 1.00 0.53 O ATOM 703 CB ILE A 44 -2.791 2.669 7.380 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.702 3.908 7.332 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.182 2.557 8.789 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.061 3.557 7.937 1.00 1.27 C ATOM 0 H ILE A 44 -2.774 1.440 5.111 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.397 3.796 6.314 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.379 1.777 7.166 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.247 4.730 7.884 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -3.825 4.244 6.302 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.982 2.497 9.527 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.565 1.660 8.848 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.567 3.434 8.991 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.710 4.432 7.905 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.515 2.747 7.366 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.928 3.241 8.972 1.00 1.27 H new ATOM 718 N PHE A 45 0.654 2.589 6.954 1.00 0.42 N ATOM 719 CA PHE A 45 1.826 1.880 7.364 1.00 0.46 C ATOM 720 C PHE A 45 1.705 1.556 8.814 1.00 0.68 C ATOM 721 O PHE A 45 1.327 0.478 9.269 1.00 1.50 O ATOM 722 CB PHE A 45 3.148 2.585 7.019 1.00 0.56 C ATOM 723 CG PHE A 45 4.427 1.959 7.453 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.646 0.637 7.761 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.459 2.837 7.685 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.884 0.222 8.193 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.665 2.432 8.208 1.00 1.33 C ATOM 728 CZ PHE A 45 6.945 1.090 8.310 1.00 1.02 C ATOM 0 H PHE A 45 0.768 3.602 6.929 1.00 0.42 H new ATOM 0 HA PHE A 45 1.877 0.957 6.786 1.00 0.46 H new ATOM 0 HB2 PHE A 45 3.188 2.701 5.936 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.109 3.587 7.446 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.843 -0.078 7.663 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.318 3.881 7.448 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.028 -0.817 8.448 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.388 3.164 8.537 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.951 0.734 8.474 1.00 1.02 H new ATOM 738 N ALA A 46 1.942 2.601 9.627 1.00 0.81 N ATOM 739 CA ALA A 46 1.914 2.565 11.057 1.00 0.96 C ATOM 740 C ALA A 46 0.588 3.015 11.566 1.00 0.97 C ATOM 741 O ALA A 46 -0.113 2.289 12.268 1.00 1.21 O ATOM 742 CB ALA A 46 3.050 3.409 11.659 1.00 1.20 C ATOM 0 H ALA A 46 2.167 3.527 9.263 1.00 0.81 H new ATOM 0 HA ALA A 46 2.069 1.533 11.371 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.002 3.361 12.747 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.011 3.020 11.321 1.00 1.20 H new ATOM 0 HB3 ALA A 46 2.944 4.445 11.336 1.00 1.20 H new ATOM 748 N GLY A 47 0.200 4.263 11.245 1.00 0.99 N ATOM 749 CA GLY A 47 -0.965 4.895 11.779 1.00 1.10 C ATOM 750 C GLY A 47 -1.525 5.923 10.858 1.00 1.03 C ATOM 751 O GLY A 47 -2.732 6.035 10.652 1.00 1.30 O ATOM 0 H GLY A 47 0.716 4.852 10.591 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.724 4.140 11.981 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.717 5.361 12.733 1.00 1.10 H new ATOM 755 N LYS A 48 -0.645 6.801 10.344 1.00 0.98 N ATOM 756 CA LYS A 48 -1.118 7.813 9.451 1.00 1.05 C ATOM 757 C LYS A 48 -1.280 7.275 8.070 1.00 0.84 C ATOM 758 O LYS A 48 -0.415 6.548 7.585 1.00 0.81 O ATOM 759 CB LYS A 48 -0.304 9.113 9.343 1.00 1.42 C ATOM 760 CG LYS A 48 -0.266 9.894 10.658 1.00 1.61 C ATOM 761 CD LYS A 48 0.112 11.369 10.518 1.00 1.87 C ATOM 762 CE LYS A 48 1.627 11.586 10.475 1.00 2.22 C ATOM 763 NZ LYS A 48 2.159 11.703 11.851 1.00 2.55 N ATOM 0 H LYS A 48 0.357 6.814 10.536 1.00 0.98 H new ATOM 0 HA LYS A 48 -2.062 8.093 9.918 1.00 1.05 H new ATOM 0 HB2 LYS A 48 0.715 8.875 9.036 1.00 1.42 H new ATOM 0 HB3 LYS A 48 -0.733 9.742 8.563 1.00 1.42 H new ATOM 0 HG2 LYS A 48 -1.245 9.828 11.132 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.446 9.413 11.329 1.00 1.61 H new ATOM 0 HD2 LYS A 48 -0.335 11.770 9.608 1.00 1.87 H new ATOM 0 HD3 LYS A 48 -0.308 11.929 11.353 1.00 1.87 H new ATOM 0 HE2 LYS A 48 2.108 10.754 9.960 1.00 2.22 H new ATOM 0 HE3 LYS A 48 1.858 12.488 9.909 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.188 11.850 11.814 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 1.711 12.511 12.329 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 1.953 10.831 12.378 1.00 2.55 H new ATOM 777 N GLN A 49 -2.319 7.677 7.318 1.00 0.84 N ATOM 778 CA GLN A 49 -2.387 7.185 5.978 1.00 0.80 C ATOM 779 C GLN A 49 -1.440 7.898 5.075 1.00 0.72 C ATOM 780 O GLN A 49 -1.070 9.052 5.289 1.00 0.83 O ATOM 781 CB GLN A 49 -3.793 7.244 5.357 1.00 1.03 C ATOM 782 CG GLN A 49 -4.127 8.573 4.677 1.00 1.67 C ATOM 783 CD GLN A 49 -4.517 9.616 5.715 1.00 1.92 C ATOM 784 OE1 GLN A 49 -3.980 9.792 6.807 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.635 10.311 5.375 1.00 2.48 N ATOM 0 H GLN A 49 -3.069 8.303 7.612 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.106 6.136 6.066 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.888 6.441 4.626 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.530 7.053 6.137 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.267 8.923 4.106 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.944 8.432 3.969 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -6.074 10.159 4.467 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.035 10.985 6.028 1.00 2.48 H new ATOM 794 N LEU A 50 -0.994 7.198 4.017 1.00 0.69 N ATOM 795 CA LEU A 50 0.118 7.748 3.307 1.00 0.66 C ATOM 796 C LEU A 50 -0.262 8.501 2.078 1.00 0.72 C ATOM 797 O LEU A 50 -1.121 8.048 1.323 1.00 0.90 O ATOM 798 CB LEU A 50 1.145 6.723 2.797 1.00 0.65 C ATOM 799 CG LEU A 50 1.522 5.612 3.792 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.439 4.564 3.139 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.199 6.302 4.988 1.00 0.74 C ATOM 0 H LEU A 50 -1.369 6.315 3.671 1.00 0.69 H new ATOM 0 HA LEU A 50 0.546 8.387 4.079 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.751 6.259 1.893 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.053 7.255 2.512 1.00 0.65 H new ATOM 0 HG LEU A 50 0.638 5.065 4.120 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.687 3.793 3.868 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.926 4.110 2.291 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.354 5.045 2.794 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.487 5.553 5.725 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.087 6.834 4.646 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.504 7.009 5.441 1.00 0.74 H new ATOM 813 N GLU A 51 0.319 9.677 1.784 1.00 0.70 N ATOM 814 CA GLU A 51 0.178 10.443 0.584 1.00 0.76 C ATOM 815 C GLU A 51 0.604 9.757 -0.669 1.00 0.77 C ATOM 816 O GLU A 51 1.489 8.911 -0.554 1.00 1.23 O ATOM 817 CB GLU A 51 0.755 11.862 0.727 1.00 0.88 C ATOM 818 CG GLU A 51 0.784 12.773 -0.500 1.00 1.35 C ATOM 819 CD GLU A 51 1.361 14.117 -0.075 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.860 14.756 0.889 1.00 1.94 O ATOM 821 OE2 GLU A 51 2.360 14.488 -0.746 1.00 1.89 O ATOM 0 H GLU A 51 0.945 10.132 2.448 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.899 10.547 0.455 1.00 0.76 H new ATOM 0 HB2 GLU A 51 0.186 12.373 1.504 1.00 0.88 H new ATOM 0 HB3 GLU A 51 1.778 11.767 1.092 1.00 0.88 H new ATOM 0 HG2 GLU A 51 1.391 12.330 -1.289 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.220 12.900 -0.904 1.00 1.35 H new ATOM 828 N ASP A 52 -0.040 9.959 -1.832 1.00 0.66 N ATOM 829 CA ASP A 52 0.138 9.355 -3.116 1.00 0.65 C ATOM 830 C ASP A 52 1.454 9.632 -3.759 1.00 0.60 C ATOM 831 O ASP A 52 2.256 8.747 -4.051 1.00 0.62 O ATOM 832 CB ASP A 52 -1.019 9.667 -4.080 1.00 0.81 C ATOM 833 CG ASP A 52 -2.368 9.330 -3.460 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.496 8.157 -3.021 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.255 10.217 -3.333 1.00 1.44 O ATOM 0 H ASP A 52 -0.793 10.646 -1.871 1.00 0.66 H new ATOM 0 HA ASP A 52 0.130 8.286 -2.905 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.995 10.723 -4.349 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.889 9.100 -5.002 1.00 0.81 H new ATOM 840 N GLY A 53 1.805 10.918 -3.937 1.00 0.68 N ATOM 841 CA GLY A 53 3.108 11.339 -4.352 1.00 0.73 C ATOM 842 C GLY A 53 4.197 11.559 -3.360 1.00 0.72 C ATOM 843 O GLY A 53 4.574 12.712 -3.159 1.00 0.97 O ATOM 0 H GLY A 53 1.159 11.693 -3.787 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.471 10.598 -5.065 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.982 12.273 -4.900 1.00 0.73 H new ATOM 847 N ARG A 54 4.644 10.503 -2.655 1.00 0.64 N ATOM 848 CA ARG A 54 5.886 10.423 -1.951 1.00 0.63 C ATOM 849 C ARG A 54 6.473 9.092 -2.271 1.00 0.59 C ATOM 850 O ARG A 54 5.739 8.204 -2.702 1.00 0.62 O ATOM 851 CB ARG A 54 5.637 10.615 -0.445 1.00 0.69 C ATOM 852 CG ARG A 54 4.870 11.899 -0.121 1.00 0.82 C ATOM 853 CD ARG A 54 5.683 13.179 -0.320 1.00 1.18 C ATOM 854 NE ARG A 54 4.827 14.313 0.131 1.00 1.50 N ATOM 855 CZ ARG A 54 5.193 15.247 1.057 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.499 15.306 1.449 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.283 16.076 1.647 1.00 2.49 N ATOM 0 H ARG A 54 4.098 9.646 -2.572 1.00 0.64 H new ATOM 0 HA ARG A 54 6.584 11.205 -2.249 1.00 0.63 H new ATOM 0 HB2 ARG A 54 5.079 9.760 -0.063 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.594 10.630 0.076 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.980 11.946 -0.748 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.529 11.855 0.913 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.608 13.142 0.255 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.963 13.299 -1.367 1.00 1.18 H new ATOM 0 HE ARG A 54 3.899 14.397 -0.283 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.181 14.660 1.051 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.793 15.996 2.140 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.296 16.008 1.399 1.00 2.49 H new ATOM 0 HH22 ARG A 54 4.590 16.763 2.335 1.00 2.49 H new ATOM 871 N THR A 55 7.797 8.903 -2.122 1.00 0.63 N ATOM 872 CA THR A 55 8.339 7.594 -2.315 1.00 0.61 C ATOM 873 C THR A 55 8.227 6.626 -1.188 1.00 0.59 C ATOM 874 O THR A 55 8.013 7.044 -0.051 1.00 0.64 O ATOM 875 CB THR A 55 9.727 7.578 -2.887 1.00 0.68 C ATOM 876 OG1 THR A 55 10.708 7.943 -1.928 1.00 0.75 O ATOM 877 CG2 THR A 55 9.884 8.511 -4.099 1.00 0.76 C ATOM 0 H THR A 55 8.471 9.628 -1.877 1.00 0.63 H new ATOM 0 HA THR A 55 7.646 7.218 -3.067 1.00 0.61 H new ATOM 0 HB THR A 55 9.882 6.547 -3.203 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.560 8.870 -1.646 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.908 8.457 -4.469 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.196 8.203 -4.887 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.659 9.535 -3.801 1.00 0.76 H new ATOM 885 N LEU A 56 8.431 5.311 -1.380 1.00 0.58 N ATOM 886 CA LEU A 56 8.410 4.399 -0.278 1.00 0.59 C ATOM 887 C LEU A 56 9.508 4.638 0.700 1.00 0.64 C ATOM 888 O LEU A 56 9.363 4.548 1.919 1.00 0.70 O ATOM 889 CB LEU A 56 8.576 2.916 -0.655 1.00 0.60 C ATOM 890 CG LEU A 56 7.305 2.229 -1.181 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.734 0.946 -1.912 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.362 1.837 -0.029 1.00 1.03 C ATOM 0 H LEU A 56 8.609 4.882 -2.288 1.00 0.58 H new ATOM 0 HA LEU A 56 7.420 4.590 0.135 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.354 2.835 -1.414 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.928 2.372 0.221 1.00 0.60 H new ATOM 0 HG LEU A 56 6.776 2.917 -1.840 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.852 0.435 -2.298 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.396 1.203 -2.739 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.259 0.290 -1.218 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.473 1.354 -0.435 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.875 1.149 0.643 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.069 2.731 0.522 1.00 1.03 H new ATOM 904 N SER A 57 10.667 5.075 0.178 1.00 0.68 N ATOM 905 CA SER A 57 11.853 5.435 0.892 1.00 0.75 C ATOM 906 C SER A 57 11.776 6.670 1.721 1.00 0.76 C ATOM 907 O SER A 57 12.325 6.708 2.821 1.00 0.84 O ATOM 908 CB SER A 57 13.088 5.596 -0.011 1.00 0.84 C ATOM 909 OG SER A 57 14.259 5.410 0.771 1.00 1.19 O ATOM 0 H SER A 57 10.783 5.185 -0.829 1.00 0.68 H new ATOM 0 HA SER A 57 11.951 4.577 1.558 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.058 4.870 -0.823 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.094 6.585 -0.468 1.00 0.84 H new ATOM 0 HG SER A 57 15.051 5.509 0.203 1.00 1.19 H new ATOM 915 N ASP A 58 10.972 7.670 1.316 1.00 0.75 N ATOM 916 CA ASP A 58 10.666 8.829 2.094 1.00 0.78 C ATOM 917 C ASP A 58 10.064 8.469 3.409 1.00 0.77 C ATOM 918 O ASP A 58 10.423 9.058 4.427 1.00 0.86 O ATOM 919 CB ASP A 58 9.751 9.727 1.244 1.00 0.83 C ATOM 920 CG ASP A 58 10.400 10.444 0.069 1.00 1.23 C ATOM 921 OD1 ASP A 58 11.409 11.179 0.239 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.781 10.408 -1.028 1.00 1.90 O ATOM 0 H ASP A 58 10.515 7.669 0.404 1.00 0.75 H new ATOM 0 HA ASP A 58 11.577 9.373 2.343 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.934 9.115 0.861 1.00 0.83 H new ATOM 0 HB3 ASP A 58 9.307 10.478 1.898 1.00 0.83 H new ATOM 927 N TYR A 59 9.228 7.415 3.404 1.00 0.72 N ATOM 928 CA TYR A 59 8.631 6.836 4.567 1.00 0.73 C ATOM 929 C TYR A 59 9.467 5.946 5.422 1.00 0.76 C ATOM 930 O TYR A 59 8.962 5.285 6.327 1.00 0.89 O ATOM 931 CB TYR A 59 7.362 6.071 4.154 1.00 0.73 C ATOM 932 CG TYR A 59 6.326 6.967 3.566 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.703 7.948 4.301 1.00 0.74 C ATOM 934 CD2 TYR A 59 6.004 6.790 2.241 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.784 8.747 3.662 1.00 0.77 C ATOM 936 CE2 TYR A 59 5.163 7.644 1.566 1.00 0.70 C ATOM 937 CZ TYR A 59 4.513 8.591 2.323 1.00 0.74 C ATOM 938 OH TYR A 59 3.456 9.326 1.749 1.00 0.86 O ATOM 0 H TYR A 59 8.955 6.942 2.543 1.00 0.72 H new ATOM 0 HA TYR A 59 8.439 7.700 5.204 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.625 5.300 3.430 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.948 5.563 5.025 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.928 8.087 5.348 1.00 0.74 H new ATOM 0 HD2 TYR A 59 6.427 5.950 1.711 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.266 9.511 4.222 1.00 0.77 H new ATOM 0 HE2 TYR A 59 5.020 7.575 0.498 1.00 0.70 H new ATOM 0 HH TYR A 59 3.071 8.818 1.004 1.00 0.86 H new ATOM 948 N ASN A 60 10.765 5.787 5.109 1.00 0.74 N ATOM 949 CA ASN A 60 11.670 4.982 5.869 1.00 0.79 C ATOM 950 C ASN A 60 11.671 3.512 5.628 1.00 0.75 C ATOM 951 O ASN A 60 12.279 2.726 6.353 1.00 0.86 O ATOM 952 CB ASN A 60 12.023 5.447 7.291 1.00 0.95 C ATOM 953 CG ASN A 60 12.368 6.926 7.389 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.436 7.383 6.983 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.568 7.734 8.136 1.00 1.83 N ATOM 0 H ASN A 60 11.199 6.233 4.301 1.00 0.74 H new ATOM 0 HA ASN A 60 12.584 5.257 5.343 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.182 5.236 7.951 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.868 4.862 7.655 1.00 0.95 H new ATOM 0 HD21 ASN A 60 11.860 8.689 8.345 1.00 1.83 H new ATOM 0 HD22 ASN A 60 10.676 7.385 8.487 1.00 1.83 H new ATOM 962 N ILE A 61 11.015 3.034 4.555 1.00 0.67 N ATOM 963 CA ILE A 61 10.955 1.659 4.168 1.00 0.65 C ATOM 964 C ILE A 61 12.048 1.302 3.220 1.00 0.66 C ATOM 965 O ILE A 61 12.076 1.754 2.077 1.00 0.75 O ATOM 966 CB ILE A 61 9.647 1.303 3.528 1.00 0.63 C ATOM 967 CG1 ILE A 61 8.521 1.591 4.535 1.00 0.70 C ATOM 968 CG2 ILE A 61 9.670 -0.157 3.043 1.00 0.72 C ATOM 969 CD1 ILE A 61 7.352 2.107 3.697 1.00 0.82 C ATOM 0 H ILE A 61 10.497 3.643 3.922 1.00 0.67 H new ATOM 0 HA ILE A 61 11.068 1.093 5.093 1.00 0.65 H new ATOM 0 HB ILE A 61 9.467 1.910 2.641 1.00 0.63 H new ATOM 0 HG12 ILE A 61 8.244 0.691 5.084 1.00 0.70 H new ATOM 0 HG13 ILE A 61 8.833 2.331 5.273 1.00 0.70 H new ATOM 0 HG21 ILE A 61 8.714 -0.402 2.580 1.00 0.72 H new ATOM 0 HG22 ILE A 61 10.470 -0.285 2.313 1.00 0.72 H new ATOM 0 HG23 ILE A 61 9.843 -0.819 3.891 1.00 0.72 H new ATOM 0 HD11 ILE A 61 6.509 2.334 4.349 1.00 0.82 H new ATOM 0 HD12 ILE A 61 7.655 3.010 3.167 1.00 0.82 H new ATOM 0 HD13 ILE A 61 7.057 1.345 2.976 1.00 0.82 H new ATOM 981 N GLN A 62 13.094 0.622 3.722 1.00 0.67 N ATOM 982 CA GLN A 62 14.312 0.334 3.031 1.00 0.70 C ATOM 983 C GLN A 62 14.315 -1.113 2.671 1.00 0.62 C ATOM 984 O GLN A 62 15.029 -1.503 1.748 1.00 0.64 O ATOM 985 CB GLN A 62 15.586 0.600 3.850 1.00 0.85 C ATOM 986 CG GLN A 62 15.751 2.070 4.241 1.00 1.27 C ATOM 987 CD GLN A 62 17.014 2.340 5.045 1.00 1.57 C ATOM 988 OE1 GLN A 62 17.932 1.532 5.181 1.00 2.08 O ATOM 989 NE2 GLN A 62 17.079 3.582 5.594 1.00 2.16 N ATOM 0 H GLN A 62 13.088 0.250 4.672 1.00 0.67 H new ATOM 0 HA GLN A 62 14.336 0.999 2.167 1.00 0.70 H new ATOM 0 HB2 GLN A 62 15.564 -0.010 4.753 1.00 0.85 H new ATOM 0 HB3 GLN A 62 16.455 0.284 3.273 1.00 0.85 H new ATOM 0 HG2 GLN A 62 15.766 2.680 3.338 1.00 1.27 H new ATOM 0 HG3 GLN A 62 14.884 2.384 4.823 1.00 1.27 H new ATOM 0 HE21 GLN A 62 16.306 4.236 5.469 1.00 2.16 H new ATOM 0 HE22 GLN A 62 17.900 3.860 6.131 1.00 2.16 H new ATOM 998 N LYS A 63 13.585 -1.932 3.449 1.00 0.64 N ATOM 999 CA LYS A 63 13.492 -3.311 3.083 1.00 0.62 C ATOM 1000 C LYS A 63 12.155 -3.960 3.196 1.00 0.59 C ATOM 1001 O LYS A 63 11.358 -3.957 2.259 1.00 0.66 O ATOM 1002 CB LYS A 63 14.592 -4.135 3.774 1.00 0.74 C ATOM 1003 CG LYS A 63 14.830 -5.499 3.122 1.00 0.89 C ATOM 1004 CD LYS A 63 15.899 -6.334 3.828 1.00 1.11 C ATOM 1005 CE LYS A 63 16.167 -7.626 3.054 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.242 -7.413 2.059 1.00 2.12 N ATOM 0 H LYS A 63 13.081 -1.658 4.292 1.00 0.64 H new ATOM 0 HA LYS A 63 13.653 -3.302 2.005 1.00 0.62 H new ATOM 0 HB2 LYS A 63 15.523 -3.567 3.762 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.322 -4.283 4.820 1.00 0.74 H new ATOM 0 HG2 LYS A 63 13.893 -6.056 3.111 1.00 0.89 H new ATOM 0 HG3 LYS A 63 15.124 -5.350 2.083 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.820 -5.758 3.915 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.574 -6.571 4.841 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.453 -8.419 3.745 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.257 -7.953 2.552 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.415 -8.297 1.540 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.954 -6.670 1.391 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.113 -7.122 2.546 1.00 2.12 H new ATOM 1020 N GLU A 64 11.868 -4.579 4.355 1.00 0.57 N ATOM 1021 CA GLU A 64 10.653 -5.307 4.558 1.00 0.58 C ATOM 1022 C GLU A 64 9.673 -4.522 5.361 1.00 0.56 C ATOM 1023 O GLU A 64 9.952 -4.089 6.478 1.00 0.70 O ATOM 1024 CB GLU A 64 10.884 -6.636 5.297 1.00 0.72 C ATOM 1025 CG GLU A 64 12.187 -6.640 6.098 1.00 0.96 C ATOM 1026 CD GLU A 64 12.319 -7.787 7.090 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.346 -8.466 7.512 1.00 1.71 O ATOM 1028 OE2 GLU A 64 13.505 -7.987 7.465 1.00 1.69 O ATOM 0 H GLU A 64 12.489 -4.574 5.164 1.00 0.57 H new ATOM 0 HA GLU A 64 10.264 -5.502 3.559 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.047 -6.825 5.969 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.903 -7.452 4.574 1.00 0.72 H new ATOM 0 HG2 GLU A 64 13.025 -6.681 5.402 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.268 -5.698 6.640 1.00 0.96 H new ATOM 1035 N SER A 65 8.464 -4.384 4.789 1.00 0.51 N ATOM 1036 CA SER A 65 7.409 -3.569 5.308 1.00 0.51 C ATOM 1037 C SER A 65 6.043 -4.106 5.051 1.00 0.43 C ATOM 1038 O SER A 65 5.803 -4.801 4.066 1.00 0.50 O ATOM 1039 CB SER A 65 7.433 -2.158 4.695 1.00 0.65 C ATOM 1040 OG SER A 65 6.504 -1.313 5.358 1.00 1.04 O ATOM 0 H SER A 65 8.210 -4.863 3.925 1.00 0.51 H new ATOM 0 HA SER A 65 7.597 -3.554 6.382 1.00 0.51 H new ATOM 0 HB2 SER A 65 8.436 -1.738 4.773 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.192 -2.212 3.633 1.00 0.65 H new ATOM 0 HG SER A 65 6.815 -1.138 6.271 1.00 1.04 H new ATOM 1046 N THR A 66 5.058 -3.935 5.951 1.00 0.45 N ATOM 1047 CA THR A 66 3.716 -4.406 5.797 1.00 0.45 C ATOM 1048 C THR A 66 2.901 -3.159 5.814 1.00 0.43 C ATOM 1049 O THR A 66 2.715 -2.489 6.829 1.00 0.58 O ATOM 1050 CB THR A 66 3.286 -5.305 6.918 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.252 -6.345 6.925 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.958 -6.000 6.571 1.00 0.78 C ATOM 0 H THR A 66 5.206 -3.442 6.832 1.00 0.45 H new ATOM 0 HA THR A 66 3.607 -5.000 4.889 1.00 0.45 H new ATOM 0 HB THR A 66 3.186 -4.744 7.847 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.041 -6.982 7.639 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.661 -6.648 7.395 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.187 -5.248 6.404 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.085 -6.596 5.668 1.00 0.78 H new ATOM 1060 N LEU A 67 2.369 -2.833 4.623 1.00 0.38 N ATOM 1061 CA LEU A 67 1.447 -1.749 4.487 1.00 0.38 C ATOM 1062 C LEU A 67 0.097 -2.366 4.609 1.00 0.37 C ATOM 1063 O LEU A 67 -0.138 -3.548 4.365 1.00 0.50 O ATOM 1064 CB LEU A 67 1.504 -1.029 3.128 1.00 0.46 C ATOM 1065 CG LEU A 67 2.888 -0.572 2.639 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.921 0.410 1.456 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.667 0.245 3.684 1.00 1.31 C ATOM 0 H LEU A 67 2.578 -3.321 3.752 1.00 0.38 H new ATOM 0 HA LEU A 67 1.686 -0.998 5.240 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.081 -1.693 2.375 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.857 -0.153 3.181 1.00 0.46 H new ATOM 0 HG LEU A 67 3.304 -1.547 2.384 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.956 0.651 1.212 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.441 -0.047 0.591 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.390 1.323 1.726 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.634 0.535 3.272 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.100 1.139 3.943 1.00 1.31 H new ATOM 0 HD23 LEU A 67 3.820 -0.359 4.578 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.875 -1.539 5.034 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.198 -2.016 5.294 1.00 0.37 C ATOM 1081 C HIS A 68 -3.237 -1.385 4.431 1.00 0.35 C ATOM 1082 O HIS A 68 -3.524 -0.193 4.511 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.583 -1.656 6.738 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.509 -2.190 7.640 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.436 -1.493 8.155 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.564 -3.364 8.325 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.169 -2.325 9.046 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.536 -3.424 9.244 1.00 1.51 N ATOM 0 H HIS A 68 -0.745 -0.541 5.198 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.174 -3.088 5.101 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.676 -0.576 6.852 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.550 -2.088 6.996 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -0.152 -0.543 7.916 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -2.304 -4.136 8.172 1.00 1.48 H new ATOM 0 HE1 HIS A 68 1.110 -2.113 9.532 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.858 -2.271 3.632 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.787 -2.126 2.554 1.00 0.38 C ATOM 1098 C LEU A 69 -6.138 -1.897 3.139 1.00 0.41 C ATOM 1099 O LEU A 69 -6.750 -2.896 3.514 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.773 -3.286 1.546 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.651 -3.228 0.283 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.428 -1.980 -0.587 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.402 -4.498 -0.547 1.00 1.14 C ATOM 0 H LEU A 69 -3.668 -3.263 3.776 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.484 -1.268 1.955 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.742 -3.415 1.217 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.049 -4.189 2.090 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.686 -3.167 0.619 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.086 -2.019 -1.455 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.649 -1.086 -0.004 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.390 -1.949 -0.919 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.018 -4.472 -1.446 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.350 -4.548 -0.829 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.661 -5.376 0.045 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.594 -0.643 3.307 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.882 -0.230 3.768 1.00 0.56 C ATOM 1117 C VAL A 70 -8.594 0.447 2.647 1.00 0.55 C ATOM 1118 O VAL A 70 -8.110 1.397 2.033 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.753 0.830 4.821 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.075 1.204 5.512 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -6.850 0.224 5.908 1.00 0.97 C ATOM 0 H VAL A 70 -5.999 0.159 3.098 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.398 -1.113 4.145 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.375 1.734 4.343 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.890 1.977 6.258 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.780 1.578 4.770 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.493 0.323 5.998 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.713 0.947 6.712 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.315 -0.677 6.307 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.881 -0.028 5.477 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.770 -0.094 2.282 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.608 0.476 1.274 1.00 0.84 C ATOM 1133 C LEU A 71 -11.579 1.449 1.851 1.00 0.85 C ATOM 1134 O LEU A 71 -12.648 0.988 2.247 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.228 -0.626 0.399 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.358 -1.282 -0.687 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -9.141 -2.062 -0.160 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -11.212 -2.261 -1.509 1.00 2.78 C ATOM 0 H LEU A 71 -10.147 -0.946 2.697 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.001 1.076 0.596 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.581 -1.416 1.062 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.106 -0.205 -0.090 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.976 -0.452 -1.281 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -8.590 -2.487 -0.999 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -8.490 -1.388 0.397 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -9.479 -2.864 0.496 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -10.595 -2.725 -2.278 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -11.615 -3.032 -0.852 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -12.033 -1.721 -1.980 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.179 2.732 1.919 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.068 3.737 2.414 1.00 1.10 C ATOM 1152 C ARG A 72 -12.536 4.498 1.222 1.00 1.35 C ATOM 1153 O ARG A 72 -11.648 4.858 0.451 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.286 4.583 3.434 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.151 5.595 4.188 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.554 6.108 5.500 1.00 1.99 C ATOM 1157 NE ARG A 72 -11.447 5.003 6.493 1.00 2.54 N ATOM 1158 CZ ARG A 72 -11.580 5.175 7.842 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -11.296 6.382 8.414 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -11.878 4.114 8.645 1.00 3.75 N ATOM 0 H ARG A 72 -10.258 3.069 1.637 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.945 3.352 2.934 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.809 3.918 4.154 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -10.489 5.115 2.915 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.339 6.447 3.535 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.117 5.137 4.401 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.568 6.535 5.315 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -12.177 6.907 5.902 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.264 4.062 6.145 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -10.983 7.160 7.834 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -11.397 6.505 9.421 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -12.003 3.187 8.239 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -11.976 4.248 9.651 1.00 3.75 H new ATOM 1174 N LEU A 73 -13.816 4.831 0.979 1.00 1.54 N ATOM 1175 CA LEU A 73 -14.276 5.650 -0.099 1.00 1.93 C ATOM 1176 C LEU A 73 -14.096 7.107 0.160 1.00 2.13 C ATOM 1177 O LEU A 73 -14.276 7.558 1.289 1.00 2.57 O ATOM 1178 CB LEU A 73 -15.759 5.427 -0.443 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.008 3.936 -0.723 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.342 3.811 -1.477 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -14.935 3.286 -1.613 1.00 3.14 C ATOM 0 H LEU A 73 -14.578 4.507 1.574 1.00 1.54 H new ATOM 0 HA LEU A 73 -13.654 5.340 -0.939 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.388 5.762 0.382 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -16.033 6.021 -1.315 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.999 3.429 0.242 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -17.543 2.761 -1.689 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.146 4.218 -0.864 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -17.284 4.365 -2.414 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -15.178 2.235 -1.767 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -14.903 3.796 -2.576 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -13.962 3.367 -1.128 1.00 3.14 H new ATOM 1193 N ARG A 74 -13.893 7.908 -0.902 1.00 2.32 N ATOM 1194 CA ARG A 74 -13.851 9.335 -0.987 1.00 2.55 C ATOM 1195 C ARG A 74 -15.067 10.086 -0.566 1.00 2.58 C ATOM 1196 O ARG A 74 -16.139 9.518 -0.365 1.00 3.08 O ATOM 1197 CB ARG A 74 -13.631 9.930 -2.388 1.00 3.29 C ATOM 1198 CG ARG A 74 -12.299 9.578 -3.054 1.00 4.01 C ATOM 1199 CD ARG A 74 -11.948 10.077 -4.457 1.00 4.67 C ATOM 1200 NE ARG A 74 -11.793 11.558 -4.409 1.00 5.36 N ATOM 1201 CZ ARG A 74 -10.987 12.264 -5.256 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -10.164 11.690 -6.182 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -11.025 13.624 -5.141 1.00 6.80 N ATOM 0 H ARG A 74 -13.738 7.494 -1.821 1.00 2.32 H new ATOM 0 HA ARG A 74 -13.010 9.463 -0.306 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -14.441 9.595 -3.037 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -13.706 11.015 -2.318 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -11.510 9.927 -2.388 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -12.236 8.490 -3.080 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -11.026 9.611 -4.805 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -12.731 9.801 -5.164 1.00 4.67 H new ATOM 0 HE ARG A 74 -12.319 12.074 -3.703 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -10.126 10.675 -6.271 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -9.587 12.277 -6.785 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -11.634 14.060 -4.449 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -10.444 14.203 -5.747 1.00 6.80 H new ATOM 1217 N GLY A 75 -15.017 11.419 -0.398 1.00 2.73 N ATOM 1218 CA GLY A 75 -16.112 12.125 0.192 1.00 3.22 C ATOM 1219 C GLY A 75 -15.582 13.326 0.896 1.00 3.16 C ATOM 1220 O GLY A 75 -15.610 14.461 0.425 1.00 3.57 O ATOM 0 H GLY A 75 -14.226 12.004 -0.668 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -16.828 12.422 -0.575 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -16.644 11.481 0.892 1.00 3.22 H new ATOM 1224 N GLY A 76 -14.994 13.135 2.091 1.00 3.14 N ATOM 1225 CA GLY A 76 -14.497 14.208 2.894 1.00 3.37 C ATOM 1226 C GLY A 76 -13.196 13.670 3.471 1.00 3.48 C ATOM 1227 O GLY A 76 -12.150 13.540 2.781 1.00 3.87 O ATOM 1228 OXT GLY A 76 -13.266 13.288 4.670 1.00 3.70 O ATOM 0 H GLY A 76 -14.861 12.214 2.508 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -14.328 15.106 2.299 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -15.201 14.476 3.682 1.00 3.37 H new TER 1232 GLY A 76