USER MOD reduce.3.24.130724 H: found=0, std=0, add=556, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 556 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 65 MET CE :methyl -156:sc= -0.152 (180deg=-0.768) USER MOD Set 1.2: A 67 THR OG1 : rot 76:sc= 0.0714 USER MOD Set 2.1: A 57 SER OG : rot 180:sc= 0.598 USER MOD Set 2.2: A 70 THR OG1 : rot 1:sc= 0.536 USER MOD Set 3.1: A 33 MET CE :methyl -109:sc= -0.014 (180deg=0) USER MOD Set 3.2: A 35 MET CE :methyl -160:sc= -0.39 (180deg=-1.28) USER MOD Single : A 4 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-3.4!) USER MOD Single : A 11 GLN : amide:sc= -0.991 K(o=-0.99,f=-0.097) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 122:sc= 1.11 USER MOD Single : A 22 HIS : no HE2:sc= 0.985 K(o=0.98,f=-6.8!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc=-0.00907 X(o=-0.0091,f=-0.26) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.156 USER MOD Single : A 46 GLN : amide:sc= -6.35! K(o=-6.3!,f=-1.3) USER MOD Single : A 49 LYS NZ :NH3+ 163:sc= 1.06 (180deg=0.557) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 74 GLN : amide:sc= -4.09! C(o=-4.1!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 10 N PRO A 2 11.596 -7.955 -5.927 1.00 0.70 N ATOM 11 CA PRO A 2 10.256 -8.356 -6.373 1.00 0.54 C ATOM 12 C PRO A 2 9.185 -7.308 -6.057 1.00 0.42 C ATOM 13 O PRO A 2 9.250 -6.614 -5.036 1.00 0.41 O ATOM 14 CB PRO A 2 9.995 -9.646 -5.593 1.00 0.73 C ATOM 15 CG PRO A 2 10.835 -9.530 -4.370 1.00 0.95 C ATOM 16 CD PRO A 2 12.059 -8.755 -4.778 1.00 0.85 C ATOM 0 HA PRO A 2 10.211 -8.477 -7.455 1.00 0.54 H new ATOM 0 HB2 PRO A 2 8.940 -9.748 -5.339 1.00 0.73 H new ATOM 0 HB3 PRO A 2 10.268 -10.524 -6.178 1.00 0.73 H new ATOM 0 HG2 PRO A 2 10.296 -9.017 -3.574 1.00 0.95 H new ATOM 0 HG3 PRO A 2 11.106 -10.514 -3.988 1.00 0.95 H new ATOM 0 HD2 PRO A 2 12.421 -8.121 -3.968 1.00 0.85 H new ATOM 0 HD3 PRO A 2 12.879 -9.417 -5.055 1.00 0.85 H new ATOM 24 N GLU A 3 8.199 -7.208 -6.935 1.00 0.42 N ATOM 25 CA GLU A 3 7.116 -6.249 -6.782 1.00 0.34 C ATOM 26 C GLU A 3 5.816 -6.996 -6.511 1.00 0.32 C ATOM 27 O GLU A 3 5.504 -7.973 -7.189 1.00 0.45 O ATOM 28 CB GLU A 3 6.997 -5.405 -8.051 1.00 0.40 C ATOM 29 CG GLU A 3 6.034 -4.234 -7.949 1.00 0.46 C ATOM 30 CD GLU A 3 5.894 -3.506 -9.266 1.00 0.75 C ATOM 31 OE1 GLU A 3 6.856 -2.823 -9.684 1.00 1.13 O ATOM 32 OE2 GLU A 3 4.833 -3.627 -9.908 1.00 1.02 O ATOM 0 H GLU A 3 8.127 -7.787 -7.771 1.00 0.42 H new ATOM 0 HA GLU A 3 7.323 -5.586 -5.942 1.00 0.34 H new ATOM 0 HB2 GLU A 3 7.984 -5.024 -8.311 1.00 0.40 H new ATOM 0 HB3 GLU A 3 6.678 -6.049 -8.870 1.00 0.40 H new ATOM 0 HG2 GLU A 3 5.057 -4.594 -7.627 1.00 0.46 H new ATOM 0 HG3 GLU A 3 6.385 -3.540 -7.186 1.00 0.46 H new ATOM 39 N HIS A 4 5.067 -6.548 -5.518 1.00 0.26 N ATOM 40 CA HIS A 4 3.868 -7.253 -5.096 1.00 0.28 C ATOM 41 C HIS A 4 2.717 -6.275 -4.910 1.00 0.27 C ATOM 42 O HIS A 4 2.943 -5.082 -4.740 1.00 0.36 O ATOM 43 CB HIS A 4 4.132 -7.993 -3.784 1.00 0.33 C ATOM 44 CG HIS A 4 5.299 -8.934 -3.837 1.00 0.40 C ATOM 45 ND1 HIS A 4 5.316 -10.076 -4.602 1.00 0.49 N ATOM 46 CD2 HIS A 4 6.490 -8.898 -3.194 1.00 0.46 C ATOM 47 CE1 HIS A 4 6.464 -10.702 -4.427 1.00 0.55 C ATOM 48 NE2 HIS A 4 7.198 -10.012 -3.574 1.00 0.54 N ATOM 0 H HIS A 4 5.268 -5.699 -4.989 1.00 0.26 H new ATOM 0 HA HIS A 4 3.598 -7.974 -5.868 1.00 0.28 H new ATOM 0 HB2 HIS A 4 4.304 -7.261 -2.995 1.00 0.33 H new ATOM 0 HB3 HIS A 4 3.239 -8.554 -3.509 1.00 0.33 H new ATOM 0 HD2 HIS A 4 6.823 -8.133 -2.508 1.00 0.46 H new ATOM 0 HE1 HIS A 4 6.755 -11.627 -4.903 1.00 0.55 H new ATOM 0 HE2 HIS A 4 8.133 -10.263 -3.252 1.00 0.54 H new ATOM 57 N ARG A 5 1.489 -6.773 -4.940 1.00 0.30 N ATOM 58 CA ARG A 5 0.325 -5.922 -4.730 1.00 0.33 C ATOM 59 C ARG A 5 -0.300 -6.174 -3.371 1.00 0.23 C ATOM 60 O ARG A 5 -0.092 -7.229 -2.767 1.00 0.32 O ATOM 61 CB ARG A 5 -0.726 -6.139 -5.818 1.00 0.49 C ATOM 62 CG ARG A 5 -0.335 -5.546 -7.158 1.00 0.85 C ATOM 63 CD ARG A 5 -1.499 -5.549 -8.130 1.00 0.80 C ATOM 64 NE ARG A 5 -1.177 -4.844 -9.370 1.00 1.37 N ATOM 65 CZ ARG A 5 -1.819 -3.756 -9.801 1.00 1.81 C ATOM 66 NH1 ARG A 5 -2.830 -3.256 -9.100 1.00 2.17 N ATOM 67 NH2 ARG A 5 -1.456 -3.178 -10.941 1.00 2.51 N ATOM 0 H ARG A 5 1.273 -7.756 -5.107 1.00 0.30 H new ATOM 0 HA ARG A 5 0.673 -4.890 -4.776 1.00 0.33 H new ATOM 0 HB2 ARG A 5 -0.898 -7.209 -5.938 1.00 0.49 H new ATOM 0 HB3 ARG A 5 -1.669 -5.698 -5.495 1.00 0.49 H new ATOM 0 HG2 ARG A 5 0.018 -4.525 -7.016 1.00 0.85 H new ATOM 0 HG3 ARG A 5 0.494 -6.114 -7.580 1.00 0.85 H new ATOM 0 HD2 ARG A 5 -1.778 -6.578 -8.359 1.00 0.80 H new ATOM 0 HD3 ARG A 5 -2.365 -5.081 -7.661 1.00 0.80 H new ATOM 0 HE ARG A 5 -0.414 -5.206 -9.942 1.00 1.37 H new ATOM 0 HH11 ARG A 5 -3.118 -3.703 -8.230 1.00 2.17 H new ATOM 0 HH12 ARG A 5 -3.319 -2.424 -9.432 1.00 2.17 H new ATOM 0 HH21 ARG A 5 -0.687 -3.566 -11.487 1.00 2.51 H new ATOM 0 HH22 ARG A 5 -1.947 -2.347 -11.270 1.00 2.51 H new ATOM 81 N ALA A 6 -1.061 -5.196 -2.900 1.00 0.18 N ATOM 82 CA ALA A 6 -1.769 -5.312 -1.639 1.00 0.24 C ATOM 83 C ALA A 6 -2.926 -4.327 -1.595 1.00 0.21 C ATOM 84 O ALA A 6 -2.902 -3.302 -2.278 1.00 0.23 O ATOM 85 CB ALA A 6 -0.825 -5.061 -0.471 1.00 0.41 C ATOM 0 H ALA A 6 -1.203 -4.307 -3.379 1.00 0.18 H new ATOM 0 HA ALA A 6 -2.163 -6.325 -1.556 1.00 0.24 H new ATOM 0 HB1 ALA A 6 -1.374 -5.152 0.466 1.00 0.41 H new ATOM 0 HB2 ALA A 6 -0.018 -5.793 -0.492 1.00 0.41 H new ATOM 0 HB3 ALA A 6 -0.407 -4.058 -0.550 1.00 0.41 H new ATOM 91 N VAL A 7 -3.947 -4.646 -0.818 1.00 0.19 N ATOM 92 CA VAL A 7 -5.039 -3.715 -0.584 1.00 0.16 C ATOM 93 C VAL A 7 -5.104 -3.366 0.895 1.00 0.16 C ATOM 94 O VAL A 7 -4.759 -4.185 1.751 1.00 0.20 O ATOM 95 CB VAL A 7 -6.404 -4.263 -1.063 1.00 0.19 C ATOM 96 CG1 VAL A 7 -6.404 -4.437 -2.573 1.00 0.20 C ATOM 97 CG2 VAL A 7 -6.752 -5.576 -0.375 1.00 0.24 C ATOM 0 H VAL A 7 -4.043 -5.541 -0.339 1.00 0.19 H new ATOM 0 HA VAL A 7 -4.835 -2.820 -1.171 1.00 0.16 H new ATOM 0 HB VAL A 7 -7.169 -3.535 -0.792 1.00 0.19 H new ATOM 0 HG11 VAL A 7 -7.371 -4.823 -2.895 1.00 0.20 H new ATOM 0 HG12 VAL A 7 -6.221 -3.474 -3.050 1.00 0.20 H new ATOM 0 HG13 VAL A 7 -5.620 -5.138 -2.858 1.00 0.20 H new ATOM 0 HG21 VAL A 7 -7.717 -5.931 -0.736 1.00 0.24 H new ATOM 0 HG22 VAL A 7 -5.986 -6.318 -0.598 1.00 0.24 H new ATOM 0 HG23 VAL A 7 -6.803 -5.420 0.703 1.00 0.24 H new ATOM 107 N GLY A 8 -5.513 -2.148 1.200 1.00 0.19 N ATOM 108 CA GLY A 8 -5.537 -1.722 2.579 1.00 0.23 C ATOM 109 C GLY A 8 -6.263 -0.419 2.782 1.00 0.20 C ATOM 110 O GLY A 8 -6.708 0.221 1.827 1.00 0.28 O ATOM 0 H GLY A 8 -5.826 -1.452 0.524 1.00 0.19 H new ATOM 0 HA2 GLY A 8 -6.013 -2.494 3.183 1.00 0.23 H new ATOM 0 HA3 GLY A 8 -4.513 -1.621 2.940 1.00 0.23 H new ATOM 114 N ARG A 9 -6.376 -0.035 4.037 1.00 0.19 N ATOM 115 CA ARG A 9 -6.964 1.232 4.408 1.00 0.19 C ATOM 116 C ARG A 9 -5.867 2.122 4.946 1.00 0.19 C ATOM 117 O ARG A 9 -5.085 1.701 5.803 1.00 0.24 O ATOM 118 CB ARG A 9 -8.054 1.047 5.468 1.00 0.25 C ATOM 119 CG ARG A 9 -8.649 2.360 5.956 1.00 0.49 C ATOM 120 CD ARG A 9 -9.623 2.148 7.104 1.00 0.63 C ATOM 121 NE ARG A 9 -8.994 1.481 8.244 1.00 1.52 N ATOM 122 CZ ARG A 9 -9.350 1.682 9.513 1.00 2.08 C ATOM 123 NH1 ARG A 9 -10.302 2.558 9.808 1.00 2.10 N ATOM 124 NH2 ARG A 9 -8.746 1.017 10.488 1.00 3.19 N ATOM 0 H ARG A 9 -6.061 -0.595 4.829 1.00 0.19 H new ATOM 0 HA ARG A 9 -7.430 1.684 3.532 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -8.850 0.426 5.056 1.00 0.25 H new ATOM 0 HB3 ARG A 9 -7.636 0.507 6.318 1.00 0.25 H new ATOM 0 HG2 ARG A 9 -7.847 3.025 6.278 1.00 0.49 H new ATOM 0 HG3 ARG A 9 -9.162 2.855 5.131 1.00 0.49 H new ATOM 0 HD2 ARG A 9 -10.022 3.111 7.423 1.00 0.63 H new ATOM 0 HD3 ARG A 9 -10.467 1.553 6.757 1.00 0.63 H new ATOM 0 HE ARG A 9 -8.238 0.823 8.057 1.00 1.52 H new ATOM 0 HH11 ARG A 9 -10.764 3.080 9.063 1.00 2.10 H new ATOM 0 HH12 ARG A 9 -10.572 2.710 10.780 1.00 2.10 H new ATOM 0 HH21 ARG A 9 -8.007 0.349 10.268 1.00 3.19 H new ATOM 0 HH22 ARG A 9 -9.021 1.173 11.458 1.00 3.19 H new ATOM 138 N ILE A 10 -5.797 3.331 4.434 1.00 0.17 N ATOM 139 CA ILE A 10 -4.745 4.247 4.819 1.00 0.18 C ATOM 140 C ILE A 10 -4.795 4.530 6.309 1.00 0.19 C ATOM 141 O ILE A 10 -5.842 4.880 6.856 1.00 0.22 O ATOM 142 CB ILE A 10 -4.827 5.571 4.049 1.00 0.19 C ATOM 143 CG1 ILE A 10 -4.865 5.307 2.544 1.00 0.20 C ATOM 144 CG2 ILE A 10 -3.651 6.462 4.410 1.00 0.21 C ATOM 145 CD1 ILE A 10 -3.698 4.493 2.047 1.00 0.23 C ATOM 0 H ILE A 10 -6.456 3.703 3.750 1.00 0.17 H new ATOM 0 HA ILE A 10 -3.800 3.763 4.571 1.00 0.18 H new ATOM 0 HB ILE A 10 -5.746 6.085 4.329 1.00 0.19 H new ATOM 0 HG12 ILE A 10 -5.791 4.788 2.297 1.00 0.20 H new ATOM 0 HG13 ILE A 10 -4.884 6.260 2.016 1.00 0.20 H new ATOM 0 HG21 ILE A 10 -3.721 7.399 3.857 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -3.667 6.670 5.480 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -2.720 5.957 4.153 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -3.790 4.344 0.971 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -2.769 5.020 2.262 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.690 3.525 2.548 1.00 0.23 H new ATOM 157 N GLN A 11 -3.663 4.357 6.955 1.00 0.21 N ATOM 158 CA GLN A 11 -3.551 4.565 8.381 1.00 0.26 C ATOM 159 C GLN A 11 -3.204 6.020 8.656 1.00 0.26 C ATOM 160 O GLN A 11 -3.782 6.650 9.539 1.00 0.32 O ATOM 161 CB GLN A 11 -2.482 3.629 8.943 1.00 0.34 C ATOM 162 CG GLN A 11 -2.403 3.599 10.456 1.00 0.62 C ATOM 163 CD GLN A 11 -3.688 3.130 11.113 1.00 0.60 C ATOM 164 OE1 GLN A 11 -4.023 3.555 12.216 1.00 1.13 O ATOM 165 NE2 GLN A 11 -4.406 2.235 10.450 1.00 0.52 N ATOM 0 H GLN A 11 -2.794 4.068 6.506 1.00 0.21 H new ATOM 0 HA GLN A 11 -4.499 4.342 8.869 1.00 0.26 H new ATOM 0 HB2 GLN A 11 -2.676 2.619 8.582 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -1.511 3.928 8.547 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -1.587 2.942 10.758 1.00 0.62 H new ATOM 0 HG3 GLN A 11 -2.160 4.597 10.820 1.00 0.62 H new ATOM 0 HE21 GLN A 11 -4.094 1.907 9.536 1.00 0.52 H new ATOM 0 HE22 GLN A 11 -5.271 1.874 10.854 1.00 0.52 H new ATOM 174 N SER A 12 -2.268 6.550 7.878 1.00 0.24 N ATOM 175 CA SER A 12 -1.879 7.949 7.988 1.00 0.26 C ATOM 176 C SER A 12 -0.929 8.328 6.861 1.00 0.24 C ATOM 177 O SER A 12 -0.270 7.466 6.278 1.00 0.31 O ATOM 178 CB SER A 12 -1.203 8.210 9.331 1.00 0.33 C ATOM 179 OG SER A 12 -1.085 9.599 9.596 1.00 0.75 O ATOM 0 H SER A 12 -1.763 6.029 7.161 1.00 0.24 H new ATOM 0 HA SER A 12 -2.780 8.558 7.916 1.00 0.26 H new ATOM 0 HB2 SER A 12 -1.777 7.735 10.126 1.00 0.33 H new ATOM 0 HB3 SER A 12 -0.213 7.753 9.336 1.00 0.33 H new ATOM 0 HG SER A 12 -0.650 9.731 10.464 1.00 0.75 H new ATOM 185 N ILE A 13 -0.857 9.615 6.573 1.00 0.28 N ATOM 186 CA ILE A 13 0.030 10.131 5.543 1.00 0.30 C ATOM 187 C ILE A 13 1.200 10.871 6.181 1.00 0.36 C ATOM 188 O ILE A 13 1.015 11.664 7.107 1.00 0.44 O ATOM 189 CB ILE A 13 -0.729 11.074 4.580 1.00 0.41 C ATOM 190 CG1 ILE A 13 -1.733 10.269 3.758 1.00 0.47 C ATOM 191 CG2 ILE A 13 0.231 11.831 3.669 1.00 0.49 C ATOM 192 CD1 ILE A 13 -2.580 11.112 2.834 1.00 0.77 C ATOM 0 H ILE A 13 -1.410 10.331 7.044 1.00 0.28 H new ATOM 0 HA ILE A 13 0.410 9.287 4.968 1.00 0.30 H new ATOM 0 HB ILE A 13 -1.264 11.815 5.174 1.00 0.41 H new ATOM 0 HG12 ILE A 13 -1.194 9.529 3.167 1.00 0.47 H new ATOM 0 HG13 ILE A 13 -2.387 9.721 4.436 1.00 0.47 H new ATOM 0 HG21 ILE A 13 -0.336 12.484 3.006 1.00 0.49 H new ATOM 0 HG22 ILE A 13 0.911 12.430 4.275 1.00 0.49 H new ATOM 0 HG23 ILE A 13 0.805 11.120 3.075 1.00 0.49 H new ATOM 0 HD11 ILE A 13 -3.268 10.470 2.284 1.00 0.77 H new ATOM 0 HD12 ILE A 13 -3.148 11.835 3.419 1.00 0.77 H new ATOM 0 HD13 ILE A 13 -1.936 11.640 2.131 1.00 0.77 H new ATOM 204 N GLY A 14 2.398 10.592 5.698 1.00 0.44 N ATOM 205 CA GLY A 14 3.584 11.237 6.220 1.00 0.60 C ATOM 206 C GLY A 14 4.163 12.248 5.255 1.00 0.77 C ATOM 207 O GLY A 14 3.476 12.719 4.347 1.00 1.06 O ATOM 0 H GLY A 14 2.572 9.924 4.947 1.00 0.44 H new ATOM 0 HA2 GLY A 14 3.341 11.733 7.159 1.00 0.60 H new ATOM 0 HA3 GLY A 14 4.336 10.481 6.445 1.00 0.60 H new ATOM 211 N GLU A 15 5.436 12.564 5.447 1.00 0.88 N ATOM 212 CA GLU A 15 6.119 13.553 4.626 1.00 1.05 C ATOM 213 C GLU A 15 6.423 12.963 3.255 1.00 0.84 C ATOM 214 O GLU A 15 6.193 13.589 2.222 1.00 1.00 O ATOM 215 CB GLU A 15 7.434 13.973 5.288 1.00 1.34 C ATOM 216 CG GLU A 15 7.373 14.049 6.806 1.00 1.90 C ATOM 217 CD GLU A 15 6.399 15.087 7.317 1.00 2.12 C ATOM 218 OE1 GLU A 15 6.729 16.292 7.277 1.00 2.51 O ATOM 219 OE2 GLU A 15 5.284 14.705 7.727 1.00 2.50 O ATOM 0 H GLU A 15 6.020 12.146 6.171 1.00 0.88 H new ATOM 0 HA GLU A 15 5.472 14.424 4.520 1.00 1.05 H new ATOM 0 HB2 GLU A 15 8.213 13.267 5.002 1.00 1.34 H new ATOM 0 HB3 GLU A 15 7.729 14.947 4.898 1.00 1.34 H new ATOM 0 HG2 GLU A 15 7.092 13.072 7.200 1.00 1.90 H new ATOM 0 HG3 GLU A 15 8.367 14.274 7.191 1.00 1.90 H new ATOM 226 N ARG A 16 6.936 11.742 3.271 1.00 0.60 N ATOM 227 CA ARG A 16 7.339 11.053 2.054 1.00 0.53 C ATOM 228 C ARG A 16 7.047 9.566 2.156 1.00 0.38 C ATOM 229 O ARG A 16 7.563 8.764 1.386 1.00 0.41 O ATOM 230 CB ARG A 16 8.830 11.280 1.776 1.00 0.67 C ATOM 231 CG ARG A 16 9.723 11.258 3.017 1.00 0.91 C ATOM 232 CD ARG A 16 9.912 9.852 3.568 1.00 1.39 C ATOM 233 NE ARG A 16 10.565 8.972 2.603 1.00 2.20 N ATOM 234 CZ ARG A 16 11.150 7.819 2.918 1.00 2.95 C ATOM 235 NH1 ARG A 16 11.133 7.377 4.170 1.00 3.02 N ATOM 236 NH2 ARG A 16 11.739 7.106 1.971 1.00 3.93 N ATOM 0 H ARG A 16 7.084 11.203 4.124 1.00 0.60 H new ATOM 0 HA ARG A 16 6.762 11.463 1.225 1.00 0.53 H new ATOM 0 HB2 ARG A 16 9.177 10.514 1.082 1.00 0.67 H new ATOM 0 HB3 ARG A 16 8.950 12.241 1.276 1.00 0.67 H new ATOM 0 HG2 ARG A 16 10.696 11.683 2.769 1.00 0.91 H new ATOM 0 HG3 ARG A 16 9.285 11.892 3.788 1.00 0.91 H new ATOM 0 HD2 ARG A 16 10.508 9.896 4.480 1.00 1.39 H new ATOM 0 HD3 ARG A 16 8.942 9.436 3.841 1.00 1.39 H new ATOM 0 HE ARG A 16 10.573 9.260 1.624 1.00 2.20 H new ATOM 0 HH11 ARG A 16 10.670 7.922 4.897 1.00 3.02 H new ATOM 0 HH12 ARG A 16 11.583 6.492 4.405 1.00 3.02 H new ATOM 0 HH21 ARG A 16 11.742 7.441 1.008 1.00 3.93 H new ATOM 0 HH22 ARG A 16 12.190 6.221 2.205 1.00 3.93 H new ATOM 250 N SER A 17 6.235 9.209 3.128 1.00 0.33 N ATOM 251 CA SER A 17 5.848 7.829 3.336 1.00 0.37 C ATOM 252 C SER A 17 4.544 7.775 4.101 1.00 0.39 C ATOM 253 O SER A 17 4.303 8.600 4.979 1.00 0.54 O ATOM 254 CB SER A 17 6.945 7.062 4.073 1.00 0.47 C ATOM 255 OG SER A 17 7.527 7.852 5.097 1.00 0.94 O ATOM 0 H SER A 17 5.826 9.864 3.794 1.00 0.33 H new ATOM 0 HA SER A 17 5.707 7.352 2.366 1.00 0.37 H new ATOM 0 HB2 SER A 17 6.528 6.152 4.505 1.00 0.47 H new ATOM 0 HB3 SER A 17 7.715 6.755 3.365 1.00 0.47 H new ATOM 0 HG SER A 17 7.428 7.395 5.958 1.00 0.94 H new ATOM 261 N LEU A 18 3.698 6.827 3.763 1.00 0.35 N ATOM 262 CA LEU A 18 2.401 6.730 4.411 1.00 0.35 C ATOM 263 C LEU A 18 2.209 5.340 4.984 1.00 0.26 C ATOM 264 O LEU A 18 2.602 4.347 4.373 1.00 0.30 O ATOM 265 CB LEU A 18 1.249 7.041 3.447 1.00 0.46 C ATOM 266 CG LEU A 18 1.625 7.724 2.129 1.00 0.45 C ATOM 267 CD1 LEU A 18 0.456 7.667 1.158 1.00 1.03 C ATOM 268 CD2 LEU A 18 2.040 9.168 2.362 1.00 0.78 C ATOM 0 H LEU A 18 3.878 6.118 3.052 1.00 0.35 H new ATOM 0 HA LEU A 18 2.384 7.472 5.209 1.00 0.35 H new ATOM 0 HB2 LEU A 18 0.738 6.107 3.213 1.00 0.46 H new ATOM 0 HB3 LEU A 18 0.531 7.675 3.967 1.00 0.46 H new ATOM 0 HG LEU A 18 2.473 7.191 1.700 1.00 0.45 H new ATOM 0 HD11 LEU A 18 0.734 8.156 0.224 1.00 1.03 H new ATOM 0 HD12 LEU A 18 0.198 6.627 0.960 1.00 1.03 H new ATOM 0 HD13 LEU A 18 -0.403 8.178 1.593 1.00 1.03 H new ATOM 0 HD21 LEU A 18 2.302 9.629 1.410 1.00 0.78 H new ATOM 0 HD22 LEU A 18 1.214 9.715 2.816 1.00 0.78 H new ATOM 0 HD23 LEU A 18 2.902 9.196 3.028 1.00 0.78 H new ATOM 280 N ILE A 19 1.606 5.274 6.154 1.00 0.20 N ATOM 281 CA ILE A 19 1.337 4.003 6.795 1.00 0.19 C ATOM 282 C ILE A 19 -0.014 3.492 6.328 1.00 0.17 C ATOM 283 O ILE A 19 -1.005 4.223 6.362 1.00 0.19 O ATOM 284 CB ILE A 19 1.337 4.124 8.333 1.00 0.22 C ATOM 285 CG1 ILE A 19 2.553 4.930 8.803 1.00 0.28 C ATOM 286 CG2 ILE A 19 1.334 2.736 8.971 1.00 0.28 C ATOM 287 CD1 ILE A 19 2.541 5.247 10.282 1.00 0.56 C ATOM 0 H ILE A 19 1.292 6.089 6.682 1.00 0.20 H new ATOM 0 HA ILE A 19 2.129 3.307 6.518 1.00 0.19 H new ATOM 0 HB ILE A 19 0.434 4.650 8.644 1.00 0.22 H new ATOM 0 HG12 ILE A 19 3.460 4.372 8.568 1.00 0.28 H new ATOM 0 HG13 ILE A 19 2.598 5.863 8.241 1.00 0.28 H new ATOM 0 HG21 ILE A 19 1.334 2.835 10.057 1.00 0.28 H new ATOM 0 HG22 ILE A 19 0.443 2.193 8.656 1.00 0.28 H new ATOM 0 HG23 ILE A 19 2.223 2.189 8.656 1.00 0.28 H new ATOM 0 HD11 ILE A 19 3.433 5.819 10.539 1.00 0.56 H new ATOM 0 HD12 ILE A 19 1.653 5.832 10.521 1.00 0.56 H new ATOM 0 HD13 ILE A 19 2.528 4.319 10.853 1.00 0.56 H new ATOM 299 N ILE A 20 -0.051 2.257 5.868 1.00 0.15 N ATOM 300 CA ILE A 20 -1.277 1.677 5.353 1.00 0.15 C ATOM 301 C ILE A 20 -1.582 0.359 6.049 1.00 0.15 C ATOM 302 O ILE A 20 -0.735 -0.541 6.091 1.00 0.16 O ATOM 303 CB ILE A 20 -1.180 1.432 3.830 1.00 0.17 C ATOM 304 CG1 ILE A 20 -0.768 2.718 3.105 1.00 0.20 C ATOM 305 CG2 ILE A 20 -2.507 0.917 3.291 1.00 0.20 C ATOM 306 CD1 ILE A 20 -0.531 2.536 1.620 1.00 0.21 C ATOM 0 H ILE A 20 0.756 1.634 5.840 1.00 0.15 H new ATOM 0 HA ILE A 20 -2.080 2.387 5.549 1.00 0.15 H new ATOM 0 HB ILE A 20 -0.416 0.676 3.649 1.00 0.17 H new ATOM 0 HG12 ILE A 20 -1.544 3.470 3.250 1.00 0.20 H new ATOM 0 HG13 ILE A 20 0.141 3.106 3.563 1.00 0.20 H new ATOM 0 HG21 ILE A 20 -2.423 0.749 2.217 1.00 0.20 H new ATOM 0 HG22 ILE A 20 -2.762 -0.020 3.786 1.00 0.20 H new ATOM 0 HG23 ILE A 20 -3.288 1.653 3.483 1.00 0.20 H new ATOM 0 HD11 ILE A 20 -0.243 3.490 1.178 1.00 0.21 H new ATOM 0 HD12 ILE A 20 0.266 1.809 1.465 1.00 0.21 H new ATOM 0 HD13 ILE A 20 -1.445 2.178 1.147 1.00 0.21 H new ATOM 318 N ALA A 21 -2.780 0.250 6.613 1.00 0.17 N ATOM 319 CA ALA A 21 -3.244 -1.011 7.161 1.00 0.18 C ATOM 320 C ALA A 21 -3.651 -1.922 6.022 1.00 0.17 C ATOM 321 O ALA A 21 -4.787 -1.878 5.552 1.00 0.20 O ATOM 322 CB ALA A 21 -4.415 -0.808 8.108 1.00 0.22 C ATOM 0 H ALA A 21 -3.443 1.020 6.701 1.00 0.17 H new ATOM 0 HA ALA A 21 -2.433 -1.463 7.732 1.00 0.18 H new ATOM 0 HB1 ALA A 21 -4.737 -1.773 8.500 1.00 0.22 H new ATOM 0 HB2 ALA A 21 -4.108 -0.165 8.933 1.00 0.22 H new ATOM 0 HB3 ALA A 21 -5.240 -0.340 7.571 1.00 0.22 H new ATOM 328 N HIS A 22 -2.707 -2.713 5.557 1.00 0.17 N ATOM 329 CA HIS A 22 -2.952 -3.596 4.434 1.00 0.19 C ATOM 330 C HIS A 22 -3.316 -4.985 4.918 1.00 0.21 C ATOM 331 O HIS A 22 -3.032 -5.349 6.064 1.00 0.21 O ATOM 332 CB HIS A 22 -1.730 -3.662 3.506 1.00 0.22 C ATOM 333 CG HIS A 22 -0.461 -4.095 4.179 1.00 0.21 C ATOM 334 ND1 HIS A 22 -0.223 -5.392 4.582 1.00 0.24 N ATOM 335 CD2 HIS A 22 0.648 -3.395 4.511 1.00 0.24 C ATOM 336 CE1 HIS A 22 0.975 -5.470 5.128 1.00 0.27 C ATOM 337 NE2 HIS A 22 1.528 -4.272 5.097 1.00 0.27 N ATOM 0 H HIS A 22 -1.762 -2.763 5.939 1.00 0.17 H new ATOM 0 HA HIS A 22 -3.790 -3.191 3.867 1.00 0.19 H new ATOM 0 HB2 HIS A 22 -1.947 -4.351 2.689 1.00 0.22 H new ATOM 0 HB3 HIS A 22 -1.574 -2.679 3.061 1.00 0.22 H new ATOM 0 HD1 HIS A 22 -0.873 -6.171 4.474 1.00 0.24 H new ATOM 0 HD2 HIS A 22 0.811 -2.340 4.346 1.00 0.24 H new ATOM 0 HE1 HIS A 22 1.427 -6.364 5.532 1.00 0.27 H new ATOM 346 N GLU A 23 -3.949 -5.743 4.041 1.00 0.26 N ATOM 347 CA GLU A 23 -4.278 -7.136 4.311 1.00 0.31 C ATOM 348 C GLU A 23 -3.012 -7.995 4.439 1.00 0.33 C ATOM 349 O GLU A 23 -1.903 -7.469 4.589 1.00 0.32 O ATOM 350 CB GLU A 23 -5.227 -7.670 3.242 1.00 0.42 C ATOM 351 CG GLU A 23 -4.842 -7.328 1.825 1.00 1.27 C ATOM 352 CD GLU A 23 -3.682 -8.137 1.303 1.00 2.11 C ATOM 353 OE1 GLU A 23 -3.754 -9.384 1.359 1.00 2.23 O ATOM 354 OE2 GLU A 23 -2.694 -7.530 0.858 1.00 3.05 O ATOM 0 H GLU A 23 -4.250 -5.414 3.124 1.00 0.26 H new ATOM 0 HA GLU A 23 -4.791 -7.192 5.271 1.00 0.31 H new ATOM 0 HB2 GLU A 23 -5.284 -8.754 3.336 1.00 0.42 H new ATOM 0 HB3 GLU A 23 -6.226 -7.280 3.436 1.00 0.42 H new ATOM 0 HG2 GLU A 23 -5.704 -7.483 1.176 1.00 1.27 H new ATOM 0 HG3 GLU A 23 -4.589 -6.269 1.772 1.00 1.27 H new ATOM 361 N ALA A 24 -3.178 -9.310 4.392 1.00 0.41 N ATOM 362 CA ALA A 24 -2.079 -10.232 4.661 1.00 0.49 C ATOM 363 C ALA A 24 -0.939 -10.079 3.665 1.00 0.67 C ATOM 364 O ALA A 24 0.228 -10.118 4.042 1.00 1.50 O ATOM 365 CB ALA A 24 -2.584 -11.665 4.669 1.00 0.56 C ATOM 0 H ALA A 24 -4.064 -9.764 4.170 1.00 0.41 H new ATOM 0 HA ALA A 24 -1.682 -9.983 5.645 1.00 0.49 H new ATOM 0 HB1 ALA A 24 -1.754 -12.342 4.871 1.00 0.56 H new ATOM 0 HB2 ALA A 24 -3.342 -11.779 5.444 1.00 0.56 H new ATOM 0 HB3 ALA A 24 -3.019 -11.903 3.698 1.00 0.56 H new ATOM 371 N ILE A 25 -1.295 -9.859 2.415 1.00 0.48 N ATOM 372 CA ILE A 25 -0.341 -9.837 1.314 1.00 0.48 C ATOM 373 C ILE A 25 0.178 -11.245 1.034 1.00 0.58 C ATOM 374 O ILE A 25 1.248 -11.643 1.510 1.00 0.63 O ATOM 375 CB ILE A 25 0.849 -8.873 1.547 1.00 0.41 C ATOM 376 CG1 ILE A 25 0.344 -7.461 1.852 1.00 0.35 C ATOM 377 CG2 ILE A 25 1.757 -8.849 0.321 1.00 0.47 C ATOM 378 CD1 ILE A 25 1.440 -6.419 1.895 1.00 0.58 C ATOM 0 H ILE A 25 -2.259 -9.689 2.129 1.00 0.48 H new ATOM 0 HA ILE A 25 -0.884 -9.459 0.448 1.00 0.48 H new ATOM 0 HB ILE A 25 1.420 -9.232 2.403 1.00 0.41 H new ATOM 0 HG12 ILE A 25 -0.387 -7.175 1.096 1.00 0.35 H new ATOM 0 HG13 ILE A 25 -0.175 -7.469 2.811 1.00 0.35 H new ATOM 0 HG21 ILE A 25 2.589 -8.168 0.498 1.00 0.47 H new ATOM 0 HG22 ILE A 25 2.142 -9.851 0.134 1.00 0.47 H new ATOM 0 HG23 ILE A 25 1.189 -8.511 -0.546 1.00 0.47 H new ATOM 0 HD11 ILE A 25 1.006 -5.444 2.116 1.00 0.58 H new ATOM 0 HD12 ILE A 25 2.160 -6.680 2.670 1.00 0.58 H new ATOM 0 HD13 ILE A 25 1.944 -6.381 0.929 1.00 0.58 H new ATOM 390 N PRO A 26 -0.585 -12.024 0.249 1.00 0.66 N ATOM 391 CA PRO A 26 -0.209 -13.387 -0.139 1.00 0.77 C ATOM 392 C PRO A 26 0.962 -13.384 -1.115 1.00 0.80 C ATOM 393 O PRO A 26 1.448 -14.433 -1.541 1.00 0.96 O ATOM 394 CB PRO A 26 -1.473 -13.941 -0.818 1.00 0.87 C ATOM 395 CG PRO A 26 -2.560 -12.964 -0.508 1.00 0.97 C ATOM 396 CD PRO A 26 -1.882 -11.641 -0.322 1.00 0.70 C ATOM 0 HA PRO A 26 0.115 -13.983 0.714 1.00 0.77 H new ATOM 0 HB2 PRO A 26 -1.329 -14.038 -1.894 1.00 0.87 H new ATOM 0 HB3 PRO A 26 -1.718 -14.933 -0.439 1.00 0.87 H new ATOM 0 HG2 PRO A 26 -3.288 -12.919 -1.318 1.00 0.97 H new ATOM 0 HG3 PRO A 26 -3.102 -13.255 0.392 1.00 0.97 H new ATOM 0 HD2 PRO A 26 -1.768 -11.108 -1.266 1.00 0.70 H new ATOM 0 HD3 PRO A 26 -2.443 -10.988 0.347 1.00 0.70 H new ATOM 404 N SER A 27 1.399 -12.185 -1.469 1.00 0.72 N ATOM 405 CA SER A 27 2.511 -12.004 -2.380 1.00 0.74 C ATOM 406 C SER A 27 3.834 -11.950 -1.618 1.00 0.73 C ATOM 407 O SER A 27 4.893 -12.200 -2.185 1.00 0.80 O ATOM 408 CB SER A 27 2.310 -10.712 -3.171 1.00 0.73 C ATOM 409 OG SER A 27 1.035 -10.678 -3.782 1.00 1.10 O ATOM 0 H SER A 27 0.991 -11.313 -1.131 1.00 0.72 H new ATOM 0 HA SER A 27 2.548 -12.852 -3.064 1.00 0.74 H new ATOM 0 HB2 SER A 27 2.420 -9.855 -2.506 1.00 0.73 H new ATOM 0 HB3 SER A 27 3.084 -10.626 -3.934 1.00 0.73 H new ATOM 0 HG SER A 27 0.933 -9.840 -4.280 1.00 1.10 H new ATOM 415 N ALA A 28 3.769 -11.630 -0.329 1.00 0.69 N ATOM 416 CA ALA A 28 4.980 -11.470 0.469 1.00 0.74 C ATOM 417 C ALA A 28 4.979 -12.391 1.684 1.00 0.79 C ATOM 418 O ALA A 28 5.911 -12.359 2.487 1.00 0.89 O ATOM 419 CB ALA A 28 5.138 -10.019 0.899 1.00 0.72 C ATOM 0 H ALA A 28 2.899 -11.478 0.181 1.00 0.69 H new ATOM 0 HA ALA A 28 5.830 -11.750 -0.154 1.00 0.74 H new ATOM 0 HB1 ALA A 28 6.045 -9.913 1.494 1.00 0.72 H new ATOM 0 HB2 ALA A 28 5.206 -9.383 0.016 1.00 0.72 H new ATOM 0 HB3 ALA A 28 4.276 -9.720 1.495 1.00 0.72 H new ATOM 425 N GLN A 29 3.929 -13.201 1.812 1.00 0.77 N ATOM 426 CA GLN A 29 3.816 -14.174 2.904 1.00 0.82 C ATOM 427 C GLN A 29 3.719 -13.479 4.257 1.00 0.81 C ATOM 428 O GLN A 29 4.188 -14.000 5.268 1.00 0.96 O ATOM 429 CB GLN A 29 5.001 -15.151 2.899 1.00 0.99 C ATOM 430 CG GLN A 29 4.860 -16.316 1.925 1.00 1.21 C ATOM 431 CD GLN A 29 4.632 -15.878 0.492 1.00 1.37 C ATOM 432 OE1 GLN A 29 5.579 -15.652 -0.261 1.00 2.21 O ATOM 433 NE2 GLN A 29 3.374 -15.759 0.104 1.00 1.29 N ATOM 0 H GLN A 29 3.137 -13.204 1.169 1.00 0.77 H new ATOM 0 HA GLN A 29 2.898 -14.739 2.740 1.00 0.82 H new ATOM 0 HB2 GLN A 29 5.909 -14.599 2.656 1.00 0.99 H new ATOM 0 HB3 GLN A 29 5.130 -15.550 3.905 1.00 0.99 H new ATOM 0 HG2 GLN A 29 5.760 -16.929 1.971 1.00 1.21 H new ATOM 0 HG3 GLN A 29 4.029 -16.946 2.241 1.00 1.21 H new ATOM 0 HE21 GLN A 29 2.617 -15.956 0.759 1.00 1.29 H new ATOM 0 HE22 GLN A 29 3.160 -15.470 -0.851 1.00 1.29 H new ATOM 442 N TRP A 30 3.100 -12.308 4.273 1.00 0.70 N ATOM 443 CA TRP A 30 2.904 -11.572 5.513 1.00 0.73 C ATOM 444 C TRP A 30 1.526 -11.873 6.094 1.00 0.73 C ATOM 445 O TRP A 30 0.711 -12.556 5.469 1.00 1.02 O ATOM 446 CB TRP A 30 3.084 -10.065 5.295 1.00 0.70 C ATOM 447 CG TRP A 30 4.485 -9.668 4.927 1.00 0.74 C ATOM 448 CD1 TRP A 30 5.622 -10.406 5.101 1.00 0.95 C ATOM 449 CD2 TRP A 30 4.898 -8.427 4.343 1.00 0.65 C ATOM 450 NE1 TRP A 30 6.712 -9.705 4.646 1.00 0.94 N ATOM 451 CE2 TRP A 30 6.295 -8.489 4.178 1.00 0.75 C ATOM 452 CE3 TRP A 30 4.224 -7.272 3.937 1.00 0.64 C ATOM 453 CZ2 TRP A 30 7.026 -7.441 3.627 1.00 0.74 C ATOM 454 CZ3 TRP A 30 4.951 -6.233 3.390 1.00 0.72 C ATOM 455 CH2 TRP A 30 6.339 -6.324 3.238 1.00 0.72 C ATOM 0 H TRP A 30 2.726 -11.848 3.443 1.00 0.70 H new ATOM 0 HA TRP A 30 3.661 -11.897 6.226 1.00 0.73 H new ATOM 0 HB2 TRP A 30 2.405 -9.738 4.508 1.00 0.70 H new ATOM 0 HB3 TRP A 30 2.794 -9.539 6.205 1.00 0.70 H new ATOM 0 HD1 TRP A 30 5.658 -11.395 5.533 1.00 0.95 H new ATOM 0 HE1 TRP A 30 7.676 -10.037 4.656 1.00 0.94 H new ATOM 0 HE3 TRP A 30 3.153 -7.193 4.049 1.00 0.64 H new ATOM 0 HZ2 TRP A 30 8.098 -7.507 3.511 1.00 0.74 H new ATOM 0 HZ3 TRP A 30 4.440 -5.336 3.074 1.00 0.72 H new ATOM 0 HH2 TRP A 30 6.879 -5.495 2.805 1.00 0.72 H new ATOM 466 N GLY A 31 1.271 -11.379 7.297 1.00 0.62 N ATOM 467 CA GLY A 31 0.026 -11.689 7.969 1.00 0.71 C ATOM 468 C GLY A 31 -0.751 -10.459 8.393 1.00 0.78 C ATOM 469 O GLY A 31 -1.280 -10.418 9.504 1.00 1.67 O ATOM 0 H GLY A 31 1.902 -10.771 7.819 1.00 0.62 H new ATOM 0 HA2 GLY A 31 -0.595 -12.292 7.307 1.00 0.71 H new ATOM 0 HA3 GLY A 31 0.238 -12.297 8.849 1.00 0.71 H new ATOM 473 N ALA A 32 -0.811 -9.464 7.506 1.00 0.52 N ATOM 474 CA ALA A 32 -1.605 -8.247 7.721 1.00 0.41 C ATOM 475 C ALA A 32 -1.070 -7.400 8.875 1.00 0.42 C ATOM 476 O ALA A 32 -1.120 -7.803 10.038 1.00 0.57 O ATOM 477 CB ALA A 32 -3.074 -8.589 7.948 1.00 0.44 C ATOM 0 H ALA A 32 -0.311 -9.477 6.617 1.00 0.52 H new ATOM 0 HA ALA A 32 -1.518 -7.650 6.813 1.00 0.41 H new ATOM 0 HB1 ALA A 32 -3.641 -7.671 8.105 1.00 0.44 H new ATOM 0 HB2 ALA A 32 -3.465 -9.113 7.075 1.00 0.44 H new ATOM 0 HB3 ALA A 32 -3.167 -9.228 8.826 1.00 0.44 H new ATOM 483 N MET A 33 -0.580 -6.213 8.549 1.00 0.33 N ATOM 484 CA MET A 33 -0.019 -5.312 9.549 1.00 0.32 C ATOM 485 C MET A 33 0.082 -3.896 9.005 1.00 0.27 C ATOM 486 O MET A 33 0.093 -3.686 7.787 1.00 0.26 O ATOM 487 CB MET A 33 1.358 -5.804 10.011 1.00 0.39 C ATOM 488 CG MET A 33 2.341 -6.048 8.878 1.00 0.49 C ATOM 489 SD MET A 33 3.929 -6.666 9.464 1.00 0.56 S ATOM 490 CE MET A 33 4.727 -7.089 7.918 1.00 0.84 C ATOM 0 H MET A 33 -0.559 -5.849 7.596 1.00 0.33 H new ATOM 0 HA MET A 33 -0.690 -5.304 10.408 1.00 0.32 H new ATOM 0 HB2 MET A 33 1.784 -5.070 10.695 1.00 0.39 H new ATOM 0 HB3 MET A 33 1.232 -6.729 10.574 1.00 0.39 H new ATOM 0 HG2 MET A 33 1.912 -6.764 8.177 1.00 0.49 H new ATOM 0 HG3 MET A 33 2.496 -5.119 8.329 1.00 0.49 H new ATOM 0 HE1 MET A 33 4.791 -8.173 7.826 1.00 0.84 H new ATOM 0 HE2 MET A 33 4.146 -6.688 7.087 1.00 0.84 H new ATOM 0 HE3 MET A 33 5.730 -6.663 7.898 1.00 0.84 H new ATOM 500 N THR A 34 0.138 -2.933 9.914 1.00 0.28 N ATOM 501 CA THR A 34 0.247 -1.538 9.567 1.00 0.27 C ATOM 502 C THR A 34 1.676 -1.184 9.171 1.00 0.25 C ATOM 503 O THR A 34 2.560 -1.080 10.020 1.00 0.31 O ATOM 504 CB THR A 34 -0.191 -0.689 10.763 1.00 0.35 C ATOM 505 OG1 THR A 34 -0.061 -1.460 11.966 1.00 0.75 O ATOM 506 CG2 THR A 34 -1.625 -0.212 10.607 1.00 0.46 C ATOM 0 H THR A 34 0.108 -3.107 10.919 1.00 0.28 H new ATOM 0 HA THR A 34 -0.398 -1.335 8.712 1.00 0.27 H new ATOM 0 HB THR A 34 0.450 0.191 10.815 1.00 0.35 H new ATOM 0 HG1 THR A 34 -0.339 -0.918 12.734 1.00 0.75 H new ATOM 0 HG21 THR A 34 -1.905 0.388 11.473 1.00 0.46 H new ATOM 0 HG22 THR A 34 -1.711 0.392 9.704 1.00 0.46 H new ATOM 0 HG23 THR A 34 -2.289 -1.073 10.532 1.00 0.46 H new ATOM 514 N MET A 35 1.898 -1.023 7.877 1.00 0.21 N ATOM 515 CA MET A 35 3.235 -0.758 7.360 1.00 0.24 C ATOM 516 C MET A 35 3.296 0.571 6.619 1.00 0.21 C ATOM 517 O MET A 35 2.354 0.947 5.923 1.00 0.29 O ATOM 518 CB MET A 35 3.679 -1.901 6.444 1.00 0.31 C ATOM 519 CG MET A 35 4.995 -1.645 5.728 1.00 1.05 C ATOM 520 SD MET A 35 5.737 -3.163 5.117 1.00 1.60 S ATOM 521 CE MET A 35 6.097 -3.963 6.677 1.00 1.45 C ATOM 0 H MET A 35 1.171 -1.071 7.163 1.00 0.21 H new ATOM 0 HA MET A 35 3.917 -0.693 8.208 1.00 0.24 H new ATOM 0 HB2 MET A 35 3.770 -2.812 7.035 1.00 0.31 H new ATOM 0 HB3 MET A 35 2.902 -2.080 5.701 1.00 0.31 H new ATOM 0 HG2 MET A 35 4.827 -0.963 4.895 1.00 1.05 H new ATOM 0 HG3 MET A 35 5.688 -1.152 6.409 1.00 1.05 H new ATOM 0 HE1 MET A 35 6.859 -4.728 6.526 1.00 1.45 H new ATOM 0 HE2 MET A 35 6.462 -3.223 7.390 1.00 1.45 H new ATOM 0 HE3 MET A 35 5.190 -4.426 7.066 1.00 1.45 H new ATOM 531 N GLU A 36 4.409 1.273 6.790 1.00 0.24 N ATOM 532 CA GLU A 36 4.631 2.559 6.147 1.00 0.26 C ATOM 533 C GLU A 36 5.394 2.372 4.832 1.00 0.25 C ATOM 534 O GLU A 36 6.501 1.832 4.818 1.00 0.34 O ATOM 535 CB GLU A 36 5.410 3.473 7.100 1.00 0.35 C ATOM 536 CG GLU A 36 5.516 4.917 6.644 1.00 0.46 C ATOM 537 CD GLU A 36 6.244 5.784 7.653 1.00 0.63 C ATOM 538 OE1 GLU A 36 5.859 5.779 8.841 1.00 0.89 O ATOM 539 OE2 GLU A 36 7.212 6.471 7.264 1.00 1.00 O ATOM 0 H GLU A 36 5.183 0.965 7.379 1.00 0.24 H new ATOM 0 HA GLU A 36 3.671 3.020 5.916 1.00 0.26 H new ATOM 0 HB2 GLU A 36 4.931 3.449 8.079 1.00 0.35 H new ATOM 0 HB3 GLU A 36 6.415 3.071 7.227 1.00 0.35 H new ATOM 0 HG2 GLU A 36 6.039 4.957 5.689 1.00 0.46 H new ATOM 0 HG3 GLU A 36 4.516 5.318 6.477 1.00 0.46 H new ATOM 546 N PHE A 37 4.792 2.818 3.737 1.00 0.21 N ATOM 547 CA PHE A 37 5.379 2.667 2.408 1.00 0.20 C ATOM 548 C PHE A 37 6.003 3.978 1.952 1.00 0.23 C ATOM 549 O PHE A 37 5.412 5.046 2.116 1.00 0.37 O ATOM 550 CB PHE A 37 4.312 2.223 1.403 1.00 0.24 C ATOM 551 CG PHE A 37 3.740 0.866 1.695 1.00 0.21 C ATOM 552 CD1 PHE A 37 2.634 0.726 2.516 1.00 0.26 C ATOM 553 CD2 PHE A 37 4.315 -0.272 1.155 1.00 0.28 C ATOM 554 CE1 PHE A 37 2.110 -0.520 2.792 1.00 0.25 C ATOM 555 CE2 PHE A 37 3.795 -1.523 1.425 1.00 0.31 C ATOM 556 CZ PHE A 37 2.693 -1.647 2.246 1.00 0.25 C ATOM 0 H PHE A 37 3.889 3.292 3.742 1.00 0.21 H new ATOM 0 HA PHE A 37 6.157 1.905 2.460 1.00 0.20 H new ATOM 0 HB2 PHE A 37 3.504 2.955 1.396 1.00 0.24 H new ATOM 0 HB3 PHE A 37 4.746 2.218 0.403 1.00 0.24 H new ATOM 0 HD1 PHE A 37 2.175 1.604 2.946 1.00 0.26 H new ATOM 0 HD2 PHE A 37 5.180 -0.180 0.515 1.00 0.28 H new ATOM 0 HE1 PHE A 37 1.246 -0.614 3.433 1.00 0.25 H new ATOM 0 HE2 PHE A 37 4.250 -2.403 0.994 1.00 0.31 H new ATOM 0 HZ PHE A 37 2.287 -2.624 2.462 1.00 0.25 H new ATOM 566 N ALA A 38 7.194 3.887 1.378 1.00 0.19 N ATOM 567 CA ALA A 38 7.919 5.064 0.914 1.00 0.21 C ATOM 568 C ALA A 38 7.321 5.586 -0.386 1.00 0.24 C ATOM 569 O ALA A 38 7.003 4.806 -1.285 1.00 0.34 O ATOM 570 CB ALA A 38 9.391 4.735 0.729 1.00 0.28 C ATOM 0 H ALA A 38 7.682 3.005 1.221 1.00 0.19 H new ATOM 0 HA ALA A 38 7.828 5.846 1.668 1.00 0.21 H new ATOM 0 HB1 ALA A 38 9.921 5.622 0.382 1.00 0.28 H new ATOM 0 HB2 ALA A 38 9.813 4.408 1.679 1.00 0.28 H new ATOM 0 HB3 ALA A 38 9.496 3.938 -0.008 1.00 0.28 H new ATOM 576 N ALA A 39 7.170 6.903 -0.481 1.00 0.26 N ATOM 577 CA ALA A 39 6.557 7.521 -1.645 1.00 0.35 C ATOM 578 C ALA A 39 7.493 7.499 -2.843 1.00 0.42 C ATOM 579 O ALA A 39 8.703 7.707 -2.706 1.00 0.56 O ATOM 580 CB ALA A 39 6.152 8.952 -1.338 1.00 0.60 C ATOM 0 H ALA A 39 7.466 7.563 0.239 1.00 0.26 H new ATOM 0 HA ALA A 39 5.668 6.941 -1.893 1.00 0.35 H new ATOM 0 HB1 ALA A 39 5.695 9.398 -2.221 1.00 0.60 H new ATOM 0 HB2 ALA A 39 5.436 8.959 -0.516 1.00 0.60 H new ATOM 0 HB3 ALA A 39 7.034 9.527 -1.056 1.00 0.60 H new ATOM 586 N PRO A 40 6.939 7.241 -4.034 1.00 0.60 N ATOM 587 CA PRO A 40 7.696 7.281 -5.283 1.00 0.90 C ATOM 588 C PRO A 40 8.112 8.709 -5.638 1.00 0.96 C ATOM 589 O PRO A 40 7.532 9.677 -5.134 1.00 0.80 O ATOM 590 CB PRO A 40 6.709 6.724 -6.318 1.00 1.10 C ATOM 591 CG PRO A 40 5.363 6.988 -5.743 1.00 1.00 C ATOM 592 CD PRO A 40 5.527 6.877 -4.254 1.00 0.71 C ATOM 0 HA PRO A 40 8.625 6.713 -5.229 1.00 0.90 H new ATOM 0 HB2 PRO A 40 6.830 7.215 -7.283 1.00 1.10 H new ATOM 0 HB3 PRO A 40 6.867 5.658 -6.481 1.00 1.10 H new ATOM 0 HG2 PRO A 40 5.005 7.978 -6.024 1.00 1.00 H new ATOM 0 HG3 PRO A 40 4.632 6.268 -6.111 1.00 1.00 H new ATOM 0 HD2 PRO A 40 4.852 7.550 -3.725 1.00 0.71 H new ATOM 0 HD3 PRO A 40 5.313 5.868 -3.901 1.00 0.71 H new ATOM 600 N PRO A 41 9.135 8.865 -6.494 1.00 1.32 N ATOM 601 CA PRO A 41 9.628 10.183 -6.924 1.00 1.56 C ATOM 602 C PRO A 41 8.555 11.025 -7.624 1.00 1.53 C ATOM 603 O PRO A 41 8.697 12.241 -7.756 1.00 1.74 O ATOM 604 CB PRO A 41 10.762 9.845 -7.901 1.00 1.94 C ATOM 605 CG PRO A 41 11.171 8.458 -7.548 1.00 2.05 C ATOM 606 CD PRO A 41 9.917 7.770 -7.093 1.00 1.62 C ATOM 0 HA PRO A 41 9.943 10.786 -6.072 1.00 1.56 H new ATOM 0 HB2 PRO A 41 10.424 9.906 -8.935 1.00 1.94 H new ATOM 0 HB3 PRO A 41 11.594 10.541 -7.796 1.00 1.94 H new ATOM 0 HG2 PRO A 41 11.608 7.948 -8.406 1.00 2.05 H new ATOM 0 HG3 PRO A 41 11.925 8.460 -6.760 1.00 2.05 H new ATOM 0 HD2 PRO A 41 9.388 7.305 -7.925 1.00 1.62 H new ATOM 0 HD3 PRO A 41 10.129 6.983 -6.369 1.00 1.62 H new ATOM 614 N ALA A 42 7.483 10.375 -8.064 1.00 1.33 N ATOM 615 CA ALA A 42 6.391 11.067 -8.740 1.00 1.29 C ATOM 616 C ALA A 42 5.418 11.693 -7.744 1.00 1.14 C ATOM 617 O ALA A 42 4.599 12.535 -8.115 1.00 1.25 O ATOM 618 CB ALA A 42 5.655 10.111 -9.665 1.00 1.28 C ATOM 0 H ALA A 42 7.347 9.369 -7.965 1.00 1.33 H new ATOM 0 HA ALA A 42 6.825 11.874 -9.331 1.00 1.29 H new ATOM 0 HB1 ALA A 42 4.843 10.640 -10.163 1.00 1.28 H new ATOM 0 HB2 ALA A 42 6.347 9.722 -10.412 1.00 1.28 H new ATOM 0 HB3 ALA A 42 5.247 9.284 -9.084 1.00 1.28 H new ATOM 624 N GLY A 43 5.506 11.288 -6.485 1.00 0.93 N ATOM 625 CA GLY A 43 4.625 11.825 -5.476 1.00 0.86 C ATOM 626 C GLY A 43 3.434 10.926 -5.227 1.00 0.66 C ATOM 627 O GLY A 43 3.290 9.886 -5.872 1.00 0.67 O ATOM 0 H GLY A 43 6.174 10.596 -6.147 1.00 0.93 H new ATOM 0 HA2 GLY A 43 5.178 11.960 -4.546 1.00 0.86 H new ATOM 0 HA3 GLY A 43 4.277 12.810 -5.786 1.00 0.86 H new ATOM 631 N LEU A 44 2.588 11.321 -4.295 1.00 0.62 N ATOM 632 CA LEU A 44 1.397 10.546 -3.969 1.00 0.50 C ATOM 633 C LEU A 44 0.176 11.094 -4.700 1.00 0.54 C ATOM 634 O LEU A 44 0.018 12.308 -4.851 1.00 0.61 O ATOM 635 CB LEU A 44 1.099 10.540 -2.459 1.00 0.59 C ATOM 636 CG LEU A 44 2.161 9.917 -1.539 1.00 0.63 C ATOM 637 CD1 LEU A 44 2.698 8.624 -2.135 1.00 0.97 C ATOM 638 CD2 LEU A 44 3.286 10.902 -1.238 1.00 0.87 C ATOM 0 H LEU A 44 2.700 12.174 -3.747 1.00 0.62 H new ATOM 0 HA LEU A 44 1.601 9.524 -4.289 1.00 0.50 H new ATOM 0 HB2 LEU A 44 0.939 11.570 -2.142 1.00 0.59 H new ATOM 0 HB3 LEU A 44 0.161 10.008 -2.301 1.00 0.59 H new ATOM 0 HG LEU A 44 1.683 9.676 -0.590 1.00 0.63 H new ATOM 0 HD11 LEU A 44 3.448 8.200 -1.468 1.00 0.97 H new ATOM 0 HD12 LEU A 44 1.881 7.914 -2.260 1.00 0.97 H new ATOM 0 HD13 LEU A 44 3.150 8.831 -3.105 1.00 0.97 H new ATOM 0 HD21 LEU A 44 4.019 10.428 -0.585 1.00 0.87 H new ATOM 0 HD22 LEU A 44 3.768 11.199 -2.169 1.00 0.87 H new ATOM 0 HD23 LEU A 44 2.876 11.783 -0.744 1.00 0.87 H new ATOM 650 N PRO A 45 -0.673 10.187 -5.196 1.00 0.54 N ATOM 651 CA PRO A 45 -1.991 10.517 -5.755 1.00 0.61 C ATOM 652 C PRO A 45 -2.916 11.199 -4.762 1.00 0.56 C ATOM 653 O PRO A 45 -2.571 11.433 -3.603 1.00 0.51 O ATOM 654 CB PRO A 45 -2.581 9.151 -6.103 1.00 0.69 C ATOM 655 CG PRO A 45 -1.406 8.266 -6.285 1.00 0.64 C ATOM 656 CD PRO A 45 -0.382 8.755 -5.302 1.00 0.54 C ATOM 0 HA PRO A 45 -1.890 11.210 -6.590 1.00 0.61 H new ATOM 0 HB2 PRO A 45 -3.231 8.787 -5.308 1.00 0.69 H new ATOM 0 HB3 PRO A 45 -3.184 9.200 -7.010 1.00 0.69 H new ATOM 0 HG2 PRO A 45 -1.666 7.224 -6.096 1.00 0.64 H new ATOM 0 HG3 PRO A 45 -1.028 8.320 -7.306 1.00 0.64 H new ATOM 0 HD2 PRO A 45 -0.477 8.253 -4.339 1.00 0.54 H new ATOM 0 HD3 PRO A 45 0.633 8.576 -5.656 1.00 0.54 H new ATOM 664 N GLN A 46 -4.116 11.480 -5.229 1.00 0.62 N ATOM 665 CA GLN A 46 -5.134 12.080 -4.403 1.00 0.61 C ATOM 666 C GLN A 46 -6.281 11.104 -4.220 1.00 0.57 C ATOM 667 O GLN A 46 -6.988 10.754 -5.167 1.00 0.64 O ATOM 668 CB GLN A 46 -5.635 13.383 -5.014 1.00 0.79 C ATOM 669 CG GLN A 46 -4.528 14.370 -5.379 1.00 1.44 C ATOM 670 CD GLN A 46 -3.765 14.945 -4.189 1.00 1.70 C ATOM 671 OE1 GLN A 46 -3.326 16.096 -4.224 1.00 2.12 O ATOM 672 NE2 GLN A 46 -3.552 14.151 -3.151 1.00 1.82 N ATOM 0 H GLN A 46 -4.408 11.298 -6.189 1.00 0.62 H new ATOM 0 HA GLN A 46 -4.702 12.313 -3.430 1.00 0.61 H new ATOM 0 HB2 GLN A 46 -6.211 13.153 -5.910 1.00 0.79 H new ATOM 0 HB3 GLN A 46 -6.316 13.862 -4.311 1.00 0.79 H new ATOM 0 HG2 GLN A 46 -3.819 13.871 -6.040 1.00 1.44 H new ATOM 0 HG3 GLN A 46 -4.966 15.193 -5.944 1.00 1.44 H new ATOM 0 HE21 GLN A 46 -3.927 13.203 -3.149 1.00 1.82 H new ATOM 0 HE22 GLN A 46 -3.013 14.488 -2.353 1.00 1.82 H new ATOM 681 N GLY A 47 -6.425 10.651 -2.999 1.00 0.57 N ATOM 682 CA GLY A 47 -7.458 9.693 -2.660 1.00 0.60 C ATOM 683 C GLY A 47 -6.926 8.590 -1.774 1.00 0.55 C ATOM 684 O GLY A 47 -7.437 7.472 -1.783 1.00 0.63 O ATOM 0 H GLY A 47 -5.836 10.931 -2.215 1.00 0.57 H new ATOM 0 HA2 GLY A 47 -8.277 10.204 -2.153 1.00 0.60 H new ATOM 0 HA3 GLY A 47 -7.868 9.261 -3.573 1.00 0.60 H new ATOM 688 N LEU A 48 -5.886 8.909 -1.016 1.00 0.47 N ATOM 689 CA LEU A 48 -5.223 7.940 -0.170 1.00 0.49 C ATOM 690 C LEU A 48 -4.933 8.504 1.227 1.00 0.38 C ATOM 691 O LEU A 48 -3.828 8.360 1.746 1.00 0.47 O ATOM 692 CB LEU A 48 -3.930 7.490 -0.860 1.00 0.64 C ATOM 693 CG LEU A 48 -3.127 8.583 -1.594 1.00 0.64 C ATOM 694 CD1 LEU A 48 -2.648 9.682 -0.655 1.00 0.59 C ATOM 695 CD2 LEU A 48 -1.941 7.959 -2.298 1.00 1.06 C ATOM 0 H LEU A 48 -5.483 9.845 -0.974 1.00 0.47 H new ATOM 0 HA LEU A 48 -5.883 7.085 -0.027 1.00 0.49 H new ATOM 0 HB2 LEU A 48 -3.282 7.037 -0.110 1.00 0.64 H new ATOM 0 HB3 LEU A 48 -4.180 6.710 -1.579 1.00 0.64 H new ATOM 0 HG LEU A 48 -3.795 9.045 -2.320 1.00 0.64 H new ATOM 0 HD11 LEU A 48 -2.088 10.426 -1.221 1.00 0.59 H new ATOM 0 HD12 LEU A 48 -3.508 10.157 -0.182 1.00 0.59 H new ATOM 0 HD13 LEU A 48 -2.005 9.251 0.112 1.00 0.59 H new ATOM 0 HD21 LEU A 48 -1.376 8.734 -2.816 1.00 1.06 H new ATOM 0 HD22 LEU A 48 -1.299 7.470 -1.565 1.00 1.06 H new ATOM 0 HD23 LEU A 48 -2.293 7.223 -3.021 1.00 1.06 H new ATOM 707 N LYS A 49 -5.935 9.104 1.852 1.00 0.32 N ATOM 708 CA LYS A 49 -5.744 9.713 3.166 1.00 0.34 C ATOM 709 C LYS A 49 -6.162 8.739 4.257 1.00 0.29 C ATOM 710 O LYS A 49 -6.786 7.720 3.971 1.00 0.27 O ATOM 711 CB LYS A 49 -6.569 10.995 3.294 1.00 0.48 C ATOM 712 CG LYS A 49 -8.026 10.738 3.652 1.00 1.15 C ATOM 713 CD LYS A 49 -8.845 12.010 3.646 1.00 1.58 C ATOM 714 CE LYS A 49 -9.039 12.528 2.232 1.00 2.11 C ATOM 715 NZ LYS A 49 -9.720 11.525 1.367 1.00 3.00 N ATOM 0 H LYS A 49 -6.881 9.184 1.478 1.00 0.32 H new ATOM 0 HA LYS A 49 -4.688 9.958 3.276 1.00 0.34 H new ATOM 0 HB2 LYS A 49 -6.121 11.633 4.056 1.00 0.48 H new ATOM 0 HB3 LYS A 49 -6.524 11.544 2.353 1.00 0.48 H new ATOM 0 HG2 LYS A 49 -8.453 10.028 2.944 1.00 1.15 H new ATOM 0 HG3 LYS A 49 -8.081 10.276 4.638 1.00 1.15 H new ATOM 0 HD2 LYS A 49 -9.816 11.823 4.105 1.00 1.58 H new ATOM 0 HD3 LYS A 49 -8.348 12.769 4.250 1.00 1.58 H new ATOM 0 HE2 LYS A 49 -9.627 13.445 2.258 1.00 2.11 H new ATOM 0 HE3 LYS A 49 -8.070 12.782 1.801 1.00 2.11 H new ATOM 0 HZ1 LYS A 49 -10.092 11.995 0.517 1.00 3.00 H new ATOM 0 HZ2 LYS A 49 -9.040 10.790 1.087 1.00 3.00 H new ATOM 0 HZ3 LYS A 49 -10.504 11.089 1.892 1.00 3.00 H new ATOM 729 N ALA A 50 -5.813 9.058 5.502 1.00 0.31 N ATOM 730 CA ALA A 50 -6.208 8.249 6.651 1.00 0.30 C ATOM 731 C ALA A 50 -7.695 7.913 6.604 1.00 0.29 C ATOM 732 O ALA A 50 -8.547 8.795 6.729 1.00 0.35 O ATOM 733 CB ALA A 50 -5.882 8.985 7.939 1.00 0.37 C ATOM 0 H ALA A 50 -5.254 9.877 5.740 1.00 0.31 H new ATOM 0 HA ALA A 50 -5.649 7.314 6.617 1.00 0.30 H new ATOM 0 HB1 ALA A 50 -6.180 8.375 8.792 1.00 0.37 H new ATOM 0 HB2 ALA A 50 -4.810 9.177 7.987 1.00 0.37 H new ATOM 0 HB3 ALA A 50 -6.422 9.932 7.964 1.00 0.37 H new ATOM 739 N GLY A 51 -8.001 6.641 6.399 1.00 0.27 N ATOM 740 CA GLY A 51 -9.379 6.212 6.332 1.00 0.30 C ATOM 741 C GLY A 51 -9.801 5.794 4.935 1.00 0.29 C ATOM 742 O GLY A 51 -10.845 5.165 4.763 1.00 0.38 O ATOM 0 H GLY A 51 -7.315 5.896 6.278 1.00 0.27 H new ATOM 0 HA2 GLY A 51 -9.528 5.377 7.016 1.00 0.30 H new ATOM 0 HA3 GLY A 51 -10.023 7.022 6.673 1.00 0.30 H new ATOM 746 N ASP A 52 -8.993 6.128 3.936 1.00 0.24 N ATOM 747 CA ASP A 52 -9.300 5.762 2.556 1.00 0.25 C ATOM 748 C ASP A 52 -8.846 4.343 2.278 1.00 0.24 C ATOM 749 O ASP A 52 -7.794 3.915 2.753 1.00 0.28 O ATOM 750 CB ASP A 52 -8.623 6.709 1.553 1.00 0.28 C ATOM 751 CG ASP A 52 -9.246 8.097 1.517 1.00 0.38 C ATOM 752 OD1 ASP A 52 -10.417 8.248 1.937 1.00 0.53 O ATOM 753 OD2 ASP A 52 -8.571 9.052 1.082 1.00 0.48 O ATOM 0 H ASP A 52 -8.124 6.649 4.053 1.00 0.24 H new ATOM 0 HA ASP A 52 -10.380 5.841 2.432 1.00 0.25 H new ATOM 0 HB2 ASP A 52 -7.567 6.799 1.806 1.00 0.28 H new ATOM 0 HB3 ASP A 52 -8.676 6.269 0.557 1.00 0.28 H new ATOM 758 N ARG A 53 -9.638 3.604 1.531 1.00 0.27 N ATOM 759 CA ARG A 53 -9.246 2.276 1.117 1.00 0.31 C ATOM 760 C ARG A 53 -8.673 2.329 -0.290 1.00 0.31 C ATOM 761 O ARG A 53 -9.319 2.813 -1.216 1.00 0.50 O ATOM 762 CB ARG A 53 -10.431 1.325 1.186 1.00 0.45 C ATOM 763 CG ARG A 53 -10.248 0.203 2.197 1.00 0.75 C ATOM 764 CD ARG A 53 -11.339 -0.844 2.061 1.00 1.03 C ATOM 765 NE ARG A 53 -11.204 -1.924 3.037 1.00 1.87 N ATOM 766 CZ ARG A 53 -11.263 -3.222 2.727 1.00 2.33 C ATOM 767 NH1 ARG A 53 -11.315 -3.606 1.453 1.00 2.43 N ATOM 768 NH2 ARG A 53 -11.231 -4.132 3.691 1.00 3.26 N ATOM 0 H ARG A 53 -10.556 3.901 1.199 1.00 0.27 H new ATOM 0 HA ARG A 53 -8.478 1.901 1.794 1.00 0.31 H new ATOM 0 HB2 ARG A 53 -11.327 1.891 1.441 1.00 0.45 H new ATOM 0 HB3 ARG A 53 -10.597 0.892 0.200 1.00 0.45 H new ATOM 0 HG2 ARG A 53 -9.273 -0.263 2.054 1.00 0.75 H new ATOM 0 HG3 ARG A 53 -10.259 0.614 3.206 1.00 0.75 H new ATOM 0 HD2 ARG A 53 -12.312 -0.368 2.183 1.00 1.03 H new ATOM 0 HD3 ARG A 53 -11.313 -1.263 1.055 1.00 1.03 H new ATOM 0 HE ARG A 53 -11.056 -1.671 4.014 1.00 1.87 H new ATOM 0 HH11 ARG A 53 -11.310 -2.908 0.709 1.00 2.43 H new ATOM 0 HH12 ARG A 53 -11.360 -4.598 1.221 1.00 2.43 H new ATOM 0 HH21 ARG A 53 -11.162 -3.840 4.666 1.00 3.26 H new ATOM 0 HH22 ARG A 53 -11.276 -5.124 3.458 1.00 3.26 H new ATOM 782 N VAL A 54 -7.453 1.854 -0.443 1.00 0.19 N ATOM 783 CA VAL A 54 -6.769 1.917 -1.724 1.00 0.19 C ATOM 784 C VAL A 54 -6.226 0.552 -2.134 1.00 0.15 C ATOM 785 O VAL A 54 -5.935 -0.297 -1.288 1.00 0.19 O ATOM 786 CB VAL A 54 -5.612 2.938 -1.679 1.00 0.23 C ATOM 787 CG1 VAL A 54 -6.151 4.358 -1.613 1.00 0.30 C ATOM 788 CG2 VAL A 54 -4.719 2.657 -0.485 1.00 0.25 C ATOM 0 H VAL A 54 -6.912 1.419 0.304 1.00 0.19 H new ATOM 0 HA VAL A 54 -7.502 2.237 -2.465 1.00 0.19 H new ATOM 0 HB VAL A 54 -5.025 2.838 -2.592 1.00 0.23 H new ATOM 0 HG11 VAL A 54 -5.319 5.062 -1.582 1.00 0.30 H new ATOM 0 HG12 VAL A 54 -6.762 4.557 -2.494 1.00 0.30 H new ATOM 0 HG13 VAL A 54 -6.759 4.475 -0.716 1.00 0.30 H new ATOM 0 HG21 VAL A 54 -3.905 3.382 -0.461 1.00 0.25 H new ATOM 0 HG22 VAL A 54 -5.303 2.736 0.432 1.00 0.25 H new ATOM 0 HG23 VAL A 54 -4.307 1.651 -0.568 1.00 0.25 H new ATOM 798 N ALA A 55 -6.129 0.338 -3.438 1.00 0.14 N ATOM 799 CA ALA A 55 -5.515 -0.863 -3.982 1.00 0.13 C ATOM 800 C ALA A 55 -4.182 -0.485 -4.611 1.00 0.13 C ATOM 801 O ALA A 55 -4.130 0.378 -5.488 1.00 0.16 O ATOM 802 CB ALA A 55 -6.436 -1.520 -4.999 1.00 0.15 C ATOM 0 H ALA A 55 -6.472 0.988 -4.145 1.00 0.14 H new ATOM 0 HA ALA A 55 -5.344 -1.586 -3.185 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -5.960 -2.417 -5.395 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -7.376 -1.791 -4.517 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -6.633 -0.824 -5.814 1.00 0.15 H new ATOM 808 N PHE A 56 -3.105 -1.110 -4.162 1.00 0.16 N ATOM 809 CA PHE A 56 -1.775 -0.642 -4.518 1.00 0.16 C ATOM 810 C PHE A 56 -0.795 -1.778 -4.770 1.00 0.15 C ATOM 811 O PHE A 56 -1.100 -2.949 -4.554 1.00 0.17 O ATOM 812 CB PHE A 56 -1.232 0.267 -3.410 1.00 0.19 C ATOM 813 CG PHE A 56 -1.355 -0.306 -2.026 1.00 0.21 C ATOM 814 CD1 PHE A 56 -2.547 -0.195 -1.327 1.00 0.26 C ATOM 815 CD2 PHE A 56 -0.286 -0.949 -1.422 1.00 0.27 C ATOM 816 CE1 PHE A 56 -2.674 -0.712 -0.057 1.00 0.34 C ATOM 817 CE2 PHE A 56 -0.407 -1.469 -0.148 1.00 0.33 C ATOM 818 CZ PHE A 56 -1.602 -1.351 0.536 1.00 0.36 C ATOM 0 H PHE A 56 -3.124 -1.932 -3.558 1.00 0.16 H new ATOM 0 HA PHE A 56 -1.873 -0.088 -5.452 1.00 0.16 H new ATOM 0 HB2 PHE A 56 -0.182 0.478 -3.611 1.00 0.19 H new ATOM 0 HB3 PHE A 56 -1.761 1.219 -3.445 1.00 0.19 H new ATOM 0 HD1 PHE A 56 -3.388 0.304 -1.785 1.00 0.26 H new ATOM 0 HD2 PHE A 56 0.650 -1.044 -1.952 1.00 0.27 H new ATOM 0 HE1 PHE A 56 -3.610 -0.618 0.474 1.00 0.34 H new ATOM 0 HE2 PHE A 56 0.432 -1.968 0.314 1.00 0.33 H new ATOM 0 HZ PHE A 56 -1.698 -1.757 1.532 1.00 0.36 H new ATOM 828 N SER A 57 0.380 -1.401 -5.248 1.00 0.23 N ATOM 829 CA SER A 57 1.487 -2.318 -5.418 1.00 0.27 C ATOM 830 C SER A 57 2.747 -1.711 -4.816 1.00 0.30 C ATOM 831 O SER A 57 2.949 -0.492 -4.864 1.00 0.51 O ATOM 832 CB SER A 57 1.703 -2.629 -6.901 1.00 0.37 C ATOM 833 OG SER A 57 1.710 -1.442 -7.680 1.00 1.08 O ATOM 0 H SER A 57 0.590 -0.443 -5.530 1.00 0.23 H new ATOM 0 HA SER A 57 1.257 -3.252 -4.904 1.00 0.27 H new ATOM 0 HB2 SER A 57 2.648 -3.157 -7.030 1.00 0.37 H new ATOM 0 HB3 SER A 57 0.915 -3.294 -7.254 1.00 0.37 H new ATOM 0 HG SER A 57 1.851 -1.670 -8.623 1.00 1.08 H new ATOM 839 N PHE A 58 3.583 -2.554 -4.241 1.00 0.21 N ATOM 840 CA PHE A 58 4.821 -2.103 -3.642 1.00 0.23 C ATOM 841 C PHE A 58 5.976 -2.952 -4.138 1.00 0.20 C ATOM 842 O PHE A 58 5.811 -4.136 -4.438 1.00 0.23 O ATOM 843 CB PHE A 58 4.746 -2.150 -2.112 1.00 0.29 C ATOM 844 CG PHE A 58 4.620 -3.536 -1.544 1.00 0.30 C ATOM 845 CD1 PHE A 58 3.395 -4.183 -1.522 1.00 0.33 C ATOM 846 CD2 PHE A 58 5.730 -4.193 -1.034 1.00 0.36 C ATOM 847 CE1 PHE A 58 3.278 -5.455 -0.999 1.00 0.37 C ATOM 848 CE2 PHE A 58 5.618 -5.465 -0.509 1.00 0.41 C ATOM 849 CZ PHE A 58 4.391 -6.098 -0.494 1.00 0.40 C ATOM 0 H PHE A 58 3.425 -3.560 -4.177 1.00 0.21 H new ATOM 0 HA PHE A 58 4.985 -1.067 -3.938 1.00 0.23 H new ATOM 0 HB2 PHE A 58 5.640 -1.681 -1.701 1.00 0.29 H new ATOM 0 HB3 PHE A 58 3.894 -1.556 -1.783 1.00 0.29 H new ATOM 0 HD1 PHE A 58 2.522 -3.686 -1.919 1.00 0.33 H new ATOM 0 HD2 PHE A 58 6.693 -3.704 -1.048 1.00 0.36 H new ATOM 0 HE1 PHE A 58 2.317 -5.947 -0.985 1.00 0.37 H new ATOM 0 HE2 PHE A 58 6.489 -5.964 -0.111 1.00 0.41 H new ATOM 0 HZ PHE A 58 4.302 -7.095 -0.088 1.00 0.40 H new ATOM 859 N ARG A 59 7.137 -2.346 -4.231 1.00 0.23 N ATOM 860 CA ARG A 59 8.310 -3.033 -4.721 1.00 0.29 C ATOM 861 C ARG A 59 9.343 -3.149 -3.610 1.00 0.38 C ATOM 862 O ARG A 59 9.812 -2.141 -3.072 1.00 0.53 O ATOM 863 CB ARG A 59 8.873 -2.288 -5.935 1.00 0.42 C ATOM 864 CG ARG A 59 9.895 -3.082 -6.728 1.00 0.59 C ATOM 865 CD ARG A 59 9.947 -2.626 -8.180 1.00 0.63 C ATOM 866 NE ARG A 59 10.319 -1.220 -8.319 1.00 1.59 N ATOM 867 CZ ARG A 59 9.648 -0.340 -9.068 1.00 2.06 C ATOM 868 NH1 ARG A 59 8.530 -0.703 -9.691 1.00 1.94 N ATOM 869 NH2 ARG A 59 10.079 0.908 -9.176 1.00 3.07 N ATOM 0 H ARG A 59 7.295 -1.372 -3.972 1.00 0.23 H new ATOM 0 HA ARG A 59 8.043 -4.042 -5.036 1.00 0.29 H new ATOM 0 HB2 ARG A 59 8.049 -2.015 -6.595 1.00 0.42 H new ATOM 0 HB3 ARG A 59 9.333 -1.359 -5.597 1.00 0.42 H new ATOM 0 HG2 ARG A 59 10.879 -2.968 -6.274 1.00 0.59 H new ATOM 0 HG3 ARG A 59 9.646 -4.142 -6.687 1.00 0.59 H new ATOM 0 HD2 ARG A 59 10.663 -3.242 -8.724 1.00 0.63 H new ATOM 0 HD3 ARG A 59 8.973 -2.787 -8.642 1.00 0.63 H new ATOM 0 HE ARG A 59 11.141 -0.890 -7.813 1.00 1.59 H new ATOM 0 HH11 ARG A 59 8.181 -1.657 -9.598 1.00 1.94 H new ATOM 0 HH12 ARG A 59 8.022 -0.027 -10.261 1.00 1.94 H new ATOM 0 HH21 ARG A 59 10.925 1.199 -8.687 1.00 3.07 H new ATOM 0 HH22 ARG A 59 9.565 1.577 -9.748 1.00 3.07 H new ATOM 883 N LEU A 60 9.670 -4.384 -3.258 1.00 0.37 N ATOM 884 CA LEU A 60 10.625 -4.657 -2.194 1.00 0.46 C ATOM 885 C LEU A 60 12.027 -4.735 -2.755 1.00 0.59 C ATOM 886 O LEU A 60 12.236 -5.249 -3.851 1.00 0.71 O ATOM 887 CB LEU A 60 10.299 -5.982 -1.496 1.00 0.53 C ATOM 888 CG LEU A 60 9.298 -5.907 -0.346 1.00 0.57 C ATOM 889 CD1 LEU A 60 9.003 -7.301 0.174 1.00 1.04 C ATOM 890 CD2 LEU A 60 9.849 -5.044 0.776 1.00 0.83 C ATOM 0 H LEU A 60 9.284 -5.219 -3.698 1.00 0.37 H new ATOM 0 HA LEU A 60 10.560 -3.843 -1.472 1.00 0.46 H new ATOM 0 HB2 LEU A 60 9.913 -6.677 -2.242 1.00 0.53 H new ATOM 0 HB3 LEU A 60 11.228 -6.407 -1.115 1.00 0.53 H new ATOM 0 HG LEU A 60 8.375 -5.459 -0.714 1.00 0.57 H new ATOM 0 HD11 LEU A 60 8.288 -7.240 0.994 1.00 1.04 H new ATOM 0 HD12 LEU A 60 8.583 -7.907 -0.629 1.00 1.04 H new ATOM 0 HD13 LEU A 60 9.926 -7.759 0.530 1.00 1.04 H new ATOM 0 HD21 LEU A 60 9.125 -4.999 1.590 1.00 0.83 H new ATOM 0 HD22 LEU A 60 10.781 -5.475 1.143 1.00 0.83 H new ATOM 0 HD23 LEU A 60 10.037 -4.038 0.402 1.00 0.83 H new ATOM 902 N ASP A 61 12.983 -4.213 -2.016 1.00 0.69 N ATOM 903 CA ASP A 61 14.380 -4.365 -2.387 1.00 0.92 C ATOM 904 C ASP A 61 15.033 -5.425 -1.506 1.00 1.02 C ATOM 905 O ASP A 61 14.430 -5.882 -0.530 1.00 0.96 O ATOM 906 CB ASP A 61 15.140 -3.033 -2.302 1.00 1.08 C ATOM 907 CG ASP A 61 15.499 -2.611 -0.894 1.00 1.45 C ATOM 908 OD1 ASP A 61 14.797 -3.048 0.042 1.00 1.77 O ATOM 909 OD2 ASP A 61 16.475 -1.859 -0.715 1.00 1.87 O ATOM 0 H ASP A 61 12.824 -3.682 -1.160 1.00 0.69 H new ATOM 0 HA ASP A 61 14.425 -4.689 -3.427 1.00 0.92 H new ATOM 0 HB2 ASP A 61 16.055 -3.112 -2.890 1.00 1.08 H new ATOM 0 HB3 ASP A 61 14.533 -2.252 -2.760 1.00 1.08 H new ATOM 914 N PRO A 62 16.261 -5.851 -1.843 1.00 1.24 N ATOM 915 CA PRO A 62 16.981 -6.879 -1.088 1.00 1.37 C ATOM 916 C PRO A 62 17.321 -6.410 0.322 1.00 1.40 C ATOM 917 O PRO A 62 17.717 -7.204 1.174 1.00 1.57 O ATOM 918 CB PRO A 62 18.269 -7.101 -1.891 1.00 1.62 C ATOM 919 CG PRO A 62 18.032 -6.460 -3.214 1.00 1.62 C ATOM 920 CD PRO A 62 17.053 -5.354 -2.975 1.00 1.42 C ATOM 0 HA PRO A 62 16.384 -7.783 -0.969 1.00 1.37 H new ATOM 0 HB2 PRO A 62 19.127 -6.655 -1.387 1.00 1.62 H new ATOM 0 HB3 PRO A 62 18.483 -8.164 -2.003 1.00 1.62 H new ATOM 0 HG2 PRO A 62 18.962 -6.073 -3.631 1.00 1.62 H new ATOM 0 HG3 PRO A 62 17.637 -7.181 -3.930 1.00 1.62 H new ATOM 0 HD2 PRO A 62 17.554 -4.416 -2.736 1.00 1.42 H new ATOM 0 HD3 PRO A 62 16.432 -5.169 -3.851 1.00 1.42 H new ATOM 928 N HIS A 63 17.145 -5.119 0.563 1.00 1.30 N ATOM 929 CA HIS A 63 17.465 -4.524 1.848 1.00 1.38 C ATOM 930 C HIS A 63 16.282 -4.691 2.788 1.00 1.28 C ATOM 931 O HIS A 63 16.439 -4.744 4.010 1.00 1.42 O ATOM 932 CB HIS A 63 17.788 -3.041 1.675 1.00 1.49 C ATOM 933 CG HIS A 63 18.563 -2.453 2.805 1.00 1.71 C ATOM 934 ND1 HIS A 63 17.975 -1.904 3.924 1.00 2.10 N ATOM 935 CD2 HIS A 63 19.894 -2.331 2.980 1.00 1.99 C ATOM 936 CE1 HIS A 63 18.915 -1.470 4.739 1.00 2.43 C ATOM 937 NE2 HIS A 63 20.092 -1.718 4.194 1.00 2.36 N ATOM 0 H HIS A 63 16.778 -4.460 -0.123 1.00 1.30 H new ATOM 0 HA HIS A 63 18.337 -5.024 2.269 1.00 1.38 H new ATOM 0 HB2 HIS A 63 18.353 -2.908 0.752 1.00 1.49 H new ATOM 0 HB3 HIS A 63 16.856 -2.488 1.560 1.00 1.49 H new ATOM 0 HD2 HIS A 63 20.662 -2.655 2.294 1.00 1.99 H new ATOM 0 HE1 HIS A 63 18.750 -0.991 5.693 1.00 2.43 H new ATOM 0 HE2 HIS A 63 20.998 -1.492 4.606 1.00 2.36 H new ATOM 946 N GLY A 64 15.098 -4.783 2.199 1.00 1.08 N ATOM 947 CA GLY A 64 13.895 -4.978 2.976 1.00 1.04 C ATOM 948 C GLY A 64 13.083 -3.708 3.126 1.00 0.92 C ATOM 949 O GLY A 64 12.404 -3.520 4.135 1.00 1.01 O ATOM 0 H GLY A 64 14.951 -4.725 1.191 1.00 1.08 H new ATOM 0 HA2 GLY A 64 13.281 -5.743 2.501 1.00 1.04 H new ATOM 0 HA3 GLY A 64 14.162 -5.352 3.964 1.00 1.04 H new ATOM 953 N MET A 65 13.152 -2.826 2.137 1.00 0.80 N ATOM 954 CA MET A 65 12.350 -1.612 2.159 1.00 0.75 C ATOM 955 C MET A 65 11.164 -1.778 1.223 1.00 0.57 C ATOM 956 O MET A 65 11.294 -2.343 0.133 1.00 0.53 O ATOM 957 CB MET A 65 13.170 -0.371 1.766 1.00 0.88 C ATOM 958 CG MET A 65 13.491 -0.266 0.281 1.00 1.22 C ATOM 959 SD MET A 65 14.286 1.294 -0.156 1.00 1.93 S ATOM 960 CE MET A 65 12.964 2.449 0.197 1.00 2.74 C ATOM 0 H MET A 65 13.750 -2.928 1.317 1.00 0.80 H new ATOM 0 HA MET A 65 12.000 -1.454 3.179 1.00 0.75 H new ATOM 0 HB2 MET A 65 12.622 0.521 2.070 1.00 0.88 H new ATOM 0 HB3 MET A 65 14.105 -0.377 2.327 1.00 0.88 H new ATOM 0 HG2 MET A 65 14.142 -1.092 -0.004 1.00 1.22 H new ATOM 0 HG3 MET A 65 12.571 -0.372 -0.293 1.00 1.22 H new ATOM 0 HE1 MET A 65 13.107 3.356 -0.390 1.00 2.74 H new ATOM 0 HE2 MET A 65 12.007 1.997 -0.062 1.00 2.74 H new ATOM 0 HE3 MET A 65 12.972 2.698 1.258 1.00 2.74 H new ATOM 970 N ALA A 66 10.012 -1.295 1.648 1.00 0.52 N ATOM 971 CA ALA A 66 8.797 -1.448 0.876 1.00 0.43 C ATOM 972 C ALA A 66 8.424 -0.121 0.247 1.00 0.36 C ATOM 973 O ALA A 66 7.927 0.788 0.915 1.00 0.42 O ATOM 974 CB ALA A 66 7.667 -1.978 1.748 1.00 0.54 C ATOM 0 H ALA A 66 9.894 -0.792 2.527 1.00 0.52 H new ATOM 0 HA ALA A 66 8.968 -2.175 0.083 1.00 0.43 H new ATOM 0 HB1 ALA A 66 6.764 -2.085 1.148 1.00 0.54 H new ATOM 0 HB2 ALA A 66 7.948 -2.948 2.157 1.00 0.54 H new ATOM 0 HB3 ALA A 66 7.479 -1.280 2.564 1.00 0.54 H new ATOM 980 N THR A 67 8.699 -0.002 -1.033 1.00 0.30 N ATOM 981 CA THR A 67 8.484 1.239 -1.736 1.00 0.30 C ATOM 982 C THR A 67 7.171 1.192 -2.494 1.00 0.25 C ATOM 983 O THR A 67 6.868 0.205 -3.164 1.00 0.26 O ATOM 984 CB THR A 67 9.636 1.522 -2.709 1.00 0.36 C ATOM 985 OG1 THR A 67 10.810 0.801 -2.299 1.00 0.71 O ATOM 986 CG2 THR A 67 9.942 3.010 -2.736 1.00 0.66 C ATOM 0 H THR A 67 9.074 -0.755 -1.609 1.00 0.30 H new ATOM 0 HA THR A 67 8.445 2.043 -1.001 1.00 0.30 H new ATOM 0 HB THR A 67 9.340 1.197 -3.707 1.00 0.36 H new ATOM 0 HG1 THR A 67 10.714 -0.144 -2.539 1.00 0.71 H new ATOM 0 HG21 THR A 67 10.761 3.200 -3.430 1.00 0.66 H new ATOM 0 HG22 THR A 67 9.057 3.558 -3.060 1.00 0.66 H new ATOM 0 HG23 THR A 67 10.228 3.341 -1.738 1.00 0.66 H new ATOM 994 N LEU A 68 6.391 2.251 -2.372 1.00 0.24 N ATOM 995 CA LEU A 68 5.097 2.313 -3.020 1.00 0.23 C ATOM 996 C LEU A 68 5.276 2.583 -4.508 1.00 0.22 C ATOM 997 O LEU A 68 5.884 3.579 -4.902 1.00 0.34 O ATOM 998 CB LEU A 68 4.242 3.403 -2.375 1.00 0.27 C ATOM 999 CG LEU A 68 2.769 3.419 -2.785 1.00 0.56 C ATOM 1000 CD1 LEU A 68 2.109 2.088 -2.464 1.00 1.18 C ATOM 1001 CD2 LEU A 68 2.049 4.562 -2.085 1.00 1.09 C ATOM 0 H LEU A 68 6.633 3.080 -1.829 1.00 0.24 H new ATOM 0 HA LEU A 68 4.588 1.357 -2.899 1.00 0.23 H new ATOM 0 HB2 LEU A 68 4.298 3.290 -1.292 1.00 0.27 H new ATOM 0 HB3 LEU A 68 4.678 4.372 -2.617 1.00 0.27 H new ATOM 0 HG LEU A 68 2.705 3.574 -3.862 1.00 0.56 H new ATOM 0 HD11 LEU A 68 1.061 2.120 -2.763 1.00 1.18 H new ATOM 0 HD12 LEU A 68 2.617 1.290 -3.006 1.00 1.18 H new ATOM 0 HD13 LEU A 68 2.175 1.898 -1.393 1.00 1.18 H new ATOM 0 HD21 LEU A 68 1.000 4.567 -2.382 1.00 1.09 H new ATOM 0 HD22 LEU A 68 2.120 4.430 -1.005 1.00 1.09 H new ATOM 0 HD23 LEU A 68 2.510 5.509 -2.366 1.00 1.09 H new ATOM 1013 N VAL A 69 4.773 1.678 -5.326 1.00 0.21 N ATOM 1014 CA VAL A 69 4.897 1.805 -6.767 1.00 0.23 C ATOM 1015 C VAL A 69 3.721 2.592 -7.324 1.00 0.23 C ATOM 1016 O VAL A 69 3.881 3.690 -7.863 1.00 0.30 O ATOM 1017 CB VAL A 69 4.951 0.421 -7.441 1.00 0.29 C ATOM 1018 CG1 VAL A 69 5.171 0.558 -8.938 1.00 1.01 C ATOM 1019 CG2 VAL A 69 6.038 -0.437 -6.810 1.00 0.98 C ATOM 0 H VAL A 69 4.273 0.844 -5.017 1.00 0.21 H new ATOM 0 HA VAL A 69 5.826 2.334 -6.980 1.00 0.23 H new ATOM 0 HB VAL A 69 3.992 -0.073 -7.286 1.00 0.29 H new ATOM 0 HG11 VAL A 69 5.206 -0.432 -9.393 1.00 1.01 H new ATOM 0 HG12 VAL A 69 4.352 1.130 -9.375 1.00 1.01 H new ATOM 0 HG13 VAL A 69 6.113 1.075 -9.122 1.00 1.01 H new ATOM 0 HG21 VAL A 69 6.062 -1.411 -7.298 1.00 0.98 H new ATOM 0 HG22 VAL A 69 7.004 0.053 -6.930 1.00 0.98 H new ATOM 0 HG23 VAL A 69 5.828 -0.568 -5.749 1.00 0.98 H new ATOM 1029 N THR A 70 2.535 2.030 -7.160 1.00 0.19 N ATOM 1030 CA THR A 70 1.311 2.648 -7.637 1.00 0.21 C ATOM 1031 C THR A 70 0.177 2.350 -6.669 1.00 0.22 C ATOM 1032 O THR A 70 0.127 1.268 -6.086 1.00 0.32 O ATOM 1033 CB THR A 70 0.920 2.153 -9.051 1.00 0.28 C ATOM 1034 OG1 THR A 70 0.987 0.721 -9.115 1.00 0.42 O ATOM 1035 CG2 THR A 70 1.823 2.751 -10.121 1.00 0.37 C ATOM 0 H THR A 70 2.395 1.134 -6.693 1.00 0.19 H new ATOM 0 HA THR A 70 1.488 3.722 -7.696 1.00 0.21 H new ATOM 0 HB THR A 70 -0.102 2.480 -9.241 1.00 0.28 H new ATOM 0 HG1 THR A 70 1.245 0.366 -8.239 1.00 0.42 H new ATOM 0 HG21 THR A 70 1.520 2.382 -11.101 1.00 0.37 H new ATOM 0 HG22 THR A 70 1.740 3.838 -10.101 1.00 0.37 H new ATOM 0 HG23 THR A 70 2.856 2.462 -9.928 1.00 0.37 H new ATOM 1043 N VAL A 71 -0.713 3.308 -6.493 1.00 0.20 N ATOM 1044 CA VAL A 71 -1.856 3.140 -5.615 1.00 0.20 C ATOM 1045 C VAL A 71 -3.085 3.795 -6.237 1.00 0.20 C ATOM 1046 O VAL A 71 -3.036 4.944 -6.681 1.00 0.25 O ATOM 1047 CB VAL A 71 -1.586 3.729 -4.204 1.00 0.24 C ATOM 1048 CG1 VAL A 71 -1.297 5.214 -4.271 1.00 0.32 C ATOM 1049 CG2 VAL A 71 -2.756 3.474 -3.272 1.00 0.24 C ATOM 0 H VAL A 71 -0.665 4.218 -6.951 1.00 0.20 H new ATOM 0 HA VAL A 71 -2.036 2.072 -5.495 1.00 0.20 H new ATOM 0 HB VAL A 71 -0.705 3.223 -3.808 1.00 0.24 H new ATOM 0 HG11 VAL A 71 -1.113 5.594 -3.266 1.00 0.32 H new ATOM 0 HG12 VAL A 71 -0.417 5.386 -4.891 1.00 0.32 H new ATOM 0 HG13 VAL A 71 -2.153 5.732 -4.704 1.00 0.32 H new ATOM 0 HG21 VAL A 71 -2.539 3.897 -2.291 1.00 0.24 H new ATOM 0 HG22 VAL A 71 -3.653 3.941 -3.678 1.00 0.24 H new ATOM 0 HG23 VAL A 71 -2.917 2.400 -3.176 1.00 0.24 H new ATOM 1059 N ALA A 72 -4.169 3.046 -6.307 1.00 0.23 N ATOM 1060 CA ALA A 72 -5.412 3.556 -6.847 1.00 0.27 C ATOM 1061 C ALA A 72 -6.510 3.473 -5.800 1.00 0.26 C ATOM 1062 O ALA A 72 -6.722 2.414 -5.204 1.00 0.24 O ATOM 1063 CB ALA A 72 -5.806 2.781 -8.096 1.00 0.29 C ATOM 0 H ALA A 72 -4.212 2.076 -5.994 1.00 0.23 H new ATOM 0 HA ALA A 72 -5.272 4.601 -7.122 1.00 0.27 H new ATOM 0 HB1 ALA A 72 -6.742 3.177 -8.489 1.00 0.29 H new ATOM 0 HB2 ALA A 72 -5.024 2.882 -8.849 1.00 0.29 H new ATOM 0 HB3 ALA A 72 -5.934 1.728 -7.846 1.00 0.29 H new ATOM 1069 N PRO A 73 -7.200 4.594 -5.542 1.00 0.37 N ATOM 1070 CA PRO A 73 -8.319 4.632 -4.598 1.00 0.42 C ATOM 1071 C PRO A 73 -9.353 3.559 -4.913 1.00 0.40 C ATOM 1072 O PRO A 73 -9.883 3.497 -6.025 1.00 0.52 O ATOM 1073 CB PRO A 73 -8.909 6.029 -4.801 1.00 0.59 C ATOM 1074 CG PRO A 73 -7.773 6.845 -5.309 1.00 0.81 C ATOM 1075 CD PRO A 73 -6.937 5.913 -6.141 1.00 0.50 C ATOM 0 HA PRO A 73 -8.006 4.442 -3.572 1.00 0.42 H new ATOM 0 HB2 PRO A 73 -9.734 6.011 -5.513 1.00 0.59 H new ATOM 0 HB3 PRO A 73 -9.302 6.433 -3.868 1.00 0.59 H new ATOM 0 HG2 PRO A 73 -8.131 7.685 -5.904 1.00 0.81 H new ATOM 0 HG3 PRO A 73 -7.192 7.261 -4.486 1.00 0.81 H new ATOM 0 HD2 PRO A 73 -7.227 5.942 -7.191 1.00 0.50 H new ATOM 0 HD3 PRO A 73 -5.879 6.172 -6.095 1.00 0.50 H new ATOM 1083 N GLN A 74 -9.609 2.702 -3.941 1.00 0.39 N ATOM 1084 CA GLN A 74 -10.541 1.604 -4.114 1.00 0.42 C ATOM 1085 C GLN A 74 -11.841 1.934 -3.414 1.00 0.38 C ATOM 1086 O GLN A 74 -11.970 2.969 -2.763 1.00 0.49 O ATOM 1087 CB GLN A 74 -9.977 0.288 -3.567 1.00 0.59 C ATOM 1088 CG GLN A 74 -10.332 0.026 -2.110 1.00 0.72 C ATOM 1089 CD GLN A 74 -9.768 -1.274 -1.575 1.00 0.55 C ATOM 1090 OE1 GLN A 74 -10.354 -1.900 -0.692 1.00 1.08 O ATOM 1091 NE2 GLN A 74 -8.622 -1.680 -2.082 1.00 0.47 N ATOM 0 H GLN A 74 -9.180 2.747 -3.017 1.00 0.39 H new ATOM 0 HA GLN A 74 -10.713 1.472 -5.182 1.00 0.42 H new ATOM 0 HB2 GLN A 74 -10.348 -0.536 -4.176 1.00 0.59 H new ATOM 0 HB3 GLN A 74 -8.892 0.297 -3.671 1.00 0.59 H new ATOM 0 HG2 GLN A 74 -9.963 0.851 -1.500 1.00 0.72 H new ATOM 0 HG3 GLN A 74 -11.417 0.013 -2.005 1.00 0.72 H new ATOM 0 HE21 GLN A 74 -8.166 -1.134 -2.813 1.00 0.47 H new ATOM 0 HE22 GLN A 74 -8.191 -2.540 -1.744 1.00 0.47 H new ATOM 1100 N VAL A 75 -12.796 1.049 -3.554 1.00 0.41 N ATOM 1101 CA VAL A 75 -14.099 1.232 -2.951 1.00 0.54 C ATOM 1102 C VAL A 75 -14.518 -0.057 -2.273 1.00 0.60 C ATOM 1103 O VAL A 75 -15.401 -0.774 -2.750 1.00 0.78 O ATOM 1104 CB VAL A 75 -15.148 1.699 -3.983 1.00 0.73 C ATOM 1105 CG1 VAL A 75 -14.872 3.142 -4.371 1.00 1.32 C ATOM 1106 CG2 VAL A 75 -15.141 0.808 -5.222 1.00 1.64 C ATOM 0 H VAL A 75 -12.696 0.184 -4.086 1.00 0.41 H new ATOM 0 HA VAL A 75 -14.034 2.023 -2.204 1.00 0.54 H new ATOM 0 HB VAL A 75 -16.136 1.627 -3.528 1.00 0.73 H new ATOM 0 HG11 VAL A 75 -15.613 3.471 -5.100 1.00 1.32 H new ATOM 0 HG12 VAL A 75 -14.929 3.774 -3.485 1.00 1.32 H new ATOM 0 HG13 VAL A 75 -13.876 3.217 -4.807 1.00 1.32 H new ATOM 0 HG21 VAL A 75 -15.890 1.163 -5.930 1.00 1.64 H new ATOM 0 HG22 VAL A 75 -14.157 0.842 -5.689 1.00 1.64 H new ATOM 0 HG23 VAL A 75 -15.371 -0.218 -4.934 1.00 1.64 H new