USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 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 26 THR OG1 : rot 180:sc= 0.446 USER MOD Set 1.2: A 27 THR OG1 : rot 180:sc= 0.00285 USER MOD Set 1.3: A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot -93:sc= 0.0398 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 155:sc= 0.272 (180deg=-1.06) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 0.906 K(o=0.91,f=-9.2!) USER MOD Single : A 17 GLN : amide:sc= 0.878 K(o=0.88,f=-0.21) USER MOD Single : A 22 GLN : amide:sc= -0.0545 X(o=-0.054,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.297) USER MOD Single : A 28 GLN : amide:sc= -0.0877 K(o=-0.088,f=-3.2!) USER MOD Single : A 29 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.36) USER MOD Single : A 33 GLN : amide:sc= -0.0113 K(o=-0.011,f=-2.8!) USER MOD Single : A 36 ASN : amide:sc=-0.00756 X(o=-0.0076,f=-0.46) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 3:sc= 0.406 USER MOD Single : A 40 LYS NZ :NH3+ 135:sc= 0.711 (180deg=-0.134) USER MOD Single : A 50 SER OG : rot -73:sc= 0.715 USER MOD Single : A 55 SER OG : rot 107:sc= 1.33 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ILE A 2 -1.871 8.794 1.017 1.00 1.06 N ATOM 13 CA ILE A 2 -1.927 7.361 0.729 1.00 0.95 C ATOM 14 C ILE A 2 -1.192 6.575 1.821 1.00 0.81 C ATOM 15 O ILE A 2 -1.649 5.496 2.183 1.00 0.80 O ATOM 16 CB ILE A 2 -1.424 7.007 -0.688 1.00 1.32 C ATOM 17 CG1 ILE A 2 -1.874 8.027 -1.751 1.00 1.78 C ATOM 18 CG2 ILE A 2 -1.959 5.619 -1.081 1.00 3.22 C ATOM 19 CD1 ILE A 2 -0.775 9.062 -2.021 1.00 2.78 C ATOM 0 HA ILE A 2 -2.976 7.065 0.739 1.00 0.95 H new ATOM 0 HB ILE A 2 -0.335 7.019 -0.656 1.00 1.32 H new ATOM 0 HG12 ILE A 2 -2.124 7.507 -2.676 1.00 1.78 H new ATOM 0 HG13 ILE A 2 -2.779 8.532 -1.415 1.00 1.78 H new ATOM 0 HG21 ILE A 2 -1.607 5.363 -2.081 1.00 3.22 H new ATOM 0 HG22 ILE A 2 -1.600 4.876 -0.369 1.00 3.22 H new ATOM 0 HG23 ILE A 2 -3.049 5.633 -1.072 1.00 3.22 H new ATOM 0 HD11 ILE A 2 -1.119 9.770 -2.775 1.00 2.78 H new ATOM 0 HD12 ILE A 2 -0.545 9.597 -1.100 1.00 2.78 H new ATOM 0 HD13 ILE A 2 0.121 8.556 -2.380 1.00 2.78 H new ATOM 31 N SER A 3 -0.138 7.170 2.399 1.00 0.74 N ATOM 32 CA SER A 3 0.512 6.688 3.613 1.00 0.63 C ATOM 33 C SER A 3 -0.520 6.298 4.659 1.00 0.52 C ATOM 34 O SER A 3 -0.702 5.127 4.953 1.00 0.49 O ATOM 35 CB SER A 3 1.455 7.757 4.181 1.00 0.69 C ATOM 36 OG SER A 3 2.191 7.254 5.279 1.00 1.90 O ATOM 0 H SER A 3 0.290 8.016 2.023 1.00 0.74 H new ATOM 0 HA SER A 3 1.096 5.805 3.354 1.00 0.63 H new ATOM 0 HB2 SER A 3 2.140 8.093 3.403 1.00 0.69 H new ATOM 0 HB3 SER A 3 0.877 8.627 4.494 1.00 0.69 H new ATOM 0 HG SER A 3 2.786 7.953 5.622 1.00 1.90 H new ATOM 42 N SER A 4 -1.238 7.276 5.211 1.00 0.66 N ATOM 43 CA SER A 4 -2.170 7.015 6.287 1.00 0.75 C ATOM 44 C SER A 4 -3.211 5.972 5.879 1.00 0.65 C ATOM 45 O SER A 4 -3.606 5.164 6.710 1.00 0.63 O ATOM 46 CB SER A 4 -2.794 8.335 6.752 1.00 1.05 C ATOM 47 OG SER A 4 -3.011 9.202 5.653 1.00 1.87 O ATOM 0 H SER A 4 -1.186 8.254 4.925 1.00 0.66 H new ATOM 0 HA SER A 4 -1.637 6.584 7.135 1.00 0.75 H new ATOM 0 HB2 SER A 4 -3.739 8.138 7.258 1.00 1.05 H new ATOM 0 HB3 SER A 4 -2.139 8.817 7.478 1.00 1.05 H new ATOM 0 HG SER A 4 -2.238 9.794 5.546 1.00 1.87 H new ATOM 53 N ARG A 5 -3.640 5.965 4.614 1.00 0.70 N ATOM 54 CA ARG A 5 -4.635 5.007 4.151 1.00 0.77 C ATOM 55 C ARG A 5 -4.075 3.579 4.162 1.00 0.62 C ATOM 56 O ARG A 5 -4.563 2.724 4.904 1.00 0.66 O ATOM 57 CB ARG A 5 -5.167 5.430 2.778 1.00 1.06 C ATOM 58 CG ARG A 5 -5.671 6.878 2.820 1.00 1.44 C ATOM 59 CD ARG A 5 -6.591 7.197 1.644 1.00 1.57 C ATOM 60 NE ARG A 5 -5.865 7.719 0.471 1.00 1.49 N ATOM 61 CZ ARG A 5 -5.858 9.010 0.095 1.00 2.33 C ATOM 62 NH1 ARG A 5 -6.155 9.971 0.976 1.00 3.53 N ATOM 63 NH2 ARG A 5 -5.563 9.342 -1.163 1.00 2.45 N ATOM 0 H ARG A 5 -3.312 6.612 3.897 1.00 0.70 H new ATOM 0 HA ARG A 5 -5.480 5.004 4.840 1.00 0.77 H new ATOM 0 HB2 ARG A 5 -4.379 5.335 2.031 1.00 1.06 H new ATOM 0 HB3 ARG A 5 -5.976 4.766 2.475 1.00 1.06 H new ATOM 0 HG2 ARG A 5 -6.205 7.049 3.755 1.00 1.44 H new ATOM 0 HG3 ARG A 5 -4.820 7.559 2.810 1.00 1.44 H new ATOM 0 HD2 ARG A 5 -7.132 6.295 1.358 1.00 1.57 H new ATOM 0 HD3 ARG A 5 -7.335 7.929 1.959 1.00 1.57 H new ATOM 0 HE ARG A 5 -5.333 7.056 -0.093 1.00 1.49 H new ATOM 0 HH11 ARG A 5 -6.388 9.726 1.938 1.00 3.53 H new ATOM 0 HH12 ARG A 5 -6.148 10.949 0.686 1.00 3.53 H new ATOM 0 HH21 ARG A 5 -5.342 8.615 -1.844 1.00 2.45 H new ATOM 0 HH22 ARG A 5 -5.559 10.322 -1.444 1.00 2.45 H new ATOM 77 N VAL A 6 -3.023 3.339 3.376 1.00 0.61 N ATOM 78 CA VAL A 6 -2.310 2.068 3.317 1.00 0.69 C ATOM 79 C VAL A 6 -1.921 1.635 4.732 1.00 0.58 C ATOM 80 O VAL A 6 -2.322 0.565 5.193 1.00 0.69 O ATOM 81 CB VAL A 6 -1.099 2.228 2.377 1.00 0.81 C ATOM 82 CG1 VAL A 6 -0.064 1.101 2.506 1.00 0.84 C ATOM 83 CG2 VAL A 6 -1.596 2.277 0.927 1.00 1.07 C ATOM 0 H VAL A 6 -2.636 4.044 2.748 1.00 0.61 H new ATOM 0 HA VAL A 6 -2.940 1.277 2.911 1.00 0.69 H new ATOM 0 HB VAL A 6 -0.599 3.153 2.666 1.00 0.81 H new ATOM 0 HG11 VAL A 6 0.759 1.282 1.814 1.00 0.84 H new ATOM 0 HG12 VAL A 6 0.319 1.074 3.526 1.00 0.84 H new ATOM 0 HG13 VAL A 6 -0.534 0.146 2.269 1.00 0.84 H new ATOM 0 HG21 VAL A 6 -0.746 2.390 0.255 1.00 1.07 H new ATOM 0 HG22 VAL A 6 -2.124 1.353 0.692 1.00 1.07 H new ATOM 0 HG23 VAL A 6 -2.272 3.123 0.802 1.00 1.07 H new ATOM 93 N LYS A 7 -1.180 2.490 5.435 1.00 0.48 N ATOM 94 CA LYS A 7 -0.710 2.246 6.783 1.00 0.49 C ATOM 95 C LYS A 7 -1.873 1.863 7.702 1.00 0.42 C ATOM 96 O LYS A 7 -1.830 0.796 8.306 1.00 0.50 O ATOM 97 CB LYS A 7 0.061 3.476 7.284 1.00 0.57 C ATOM 98 CG LYS A 7 0.949 3.171 8.493 1.00 0.83 C ATOM 99 CD LYS A 7 0.690 4.140 9.651 1.00 1.34 C ATOM 100 CE LYS A 7 1.730 3.929 10.765 1.00 1.96 C ATOM 101 NZ LYS A 7 1.194 4.260 12.102 1.00 2.86 N ATOM 0 H LYS A 7 -0.886 3.394 5.066 1.00 0.48 H new ATOM 0 HA LYS A 7 -0.024 1.399 6.788 1.00 0.49 H new ATOM 0 HB2 LYS A 7 0.679 3.866 6.475 1.00 0.57 H new ATOM 0 HB3 LYS A 7 -0.648 4.260 7.549 1.00 0.57 H new ATOM 0 HG2 LYS A 7 0.769 2.149 8.827 1.00 0.83 H new ATOM 0 HG3 LYS A 7 1.997 3.230 8.198 1.00 0.83 H new ATOM 0 HD2 LYS A 7 0.735 5.168 9.291 1.00 1.34 H new ATOM 0 HD3 LYS A 7 -0.314 3.985 10.047 1.00 1.34 H new ATOM 0 HE2 LYS A 7 2.063 2.891 10.756 1.00 1.96 H new ATOM 0 HE3 LYS A 7 2.605 4.547 10.564 1.00 1.96 H new ATOM 0 HZ1 LYS A 7 1.930 4.102 12.820 1.00 2.86 H new ATOM 0 HZ2 LYS A 7 0.900 5.257 12.121 1.00 2.86 H new ATOM 0 HZ3 LYS A 7 0.375 3.653 12.307 1.00 2.86 H new ATOM 115 N SER A 8 -2.909 2.702 7.816 1.00 0.40 N ATOM 116 CA SER A 8 -4.066 2.434 8.672 1.00 0.48 C ATOM 117 C SER A 8 -4.627 1.041 8.402 1.00 0.44 C ATOM 118 O SER A 8 -4.861 0.265 9.335 1.00 0.45 O ATOM 119 CB SER A 8 -5.152 3.501 8.461 1.00 0.65 C ATOM 120 OG SER A 8 -6.287 3.255 9.269 1.00 1.81 O ATOM 0 H SER A 8 -2.967 3.588 7.315 1.00 0.40 H new ATOM 0 HA SER A 8 -3.738 2.475 9.711 1.00 0.48 H new ATOM 0 HB2 SER A 8 -4.746 4.485 8.693 1.00 0.65 H new ATOM 0 HB3 SER A 8 -5.448 3.518 7.412 1.00 0.65 H new ATOM 0 HG SER A 8 -6.958 3.952 9.112 1.00 1.81 H new ATOM 126 N LYS A 9 -4.816 0.703 7.123 1.00 0.48 N ATOM 127 CA LYS A 9 -5.405 -0.572 6.785 1.00 0.61 C ATOM 128 C LYS A 9 -4.445 -1.693 7.226 1.00 0.58 C ATOM 129 O LYS A 9 -4.871 -2.756 7.681 1.00 0.63 O ATOM 130 CB LYS A 9 -5.758 -0.553 5.287 1.00 0.81 C ATOM 131 CG LYS A 9 -7.190 -1.007 4.988 1.00 1.39 C ATOM 132 CD LYS A 9 -7.248 -2.520 4.761 1.00 1.12 C ATOM 133 CE LYS A 9 -8.654 -3.099 4.989 1.00 0.95 C ATOM 134 NZ LYS A 9 -9.119 -3.925 3.857 1.00 1.95 N ATOM 0 H LYS A 9 -4.571 1.290 6.326 1.00 0.48 H new ATOM 0 HA LYS A 9 -6.339 -0.767 7.313 1.00 0.61 H new ATOM 0 HB2 LYS A 9 -5.618 0.457 4.902 1.00 0.81 H new ATOM 0 HB3 LYS A 9 -5.062 -1.198 4.750 1.00 0.81 H new ATOM 0 HG2 LYS A 9 -7.843 -0.735 5.817 1.00 1.39 H new ATOM 0 HG3 LYS A 9 -7.563 -0.488 4.105 1.00 1.39 H new ATOM 0 HD2 LYS A 9 -6.928 -2.743 3.743 1.00 1.12 H new ATOM 0 HD3 LYS A 9 -6.544 -3.012 5.432 1.00 1.12 H new ATOM 0 HE2 LYS A 9 -8.652 -3.702 5.897 1.00 0.95 H new ATOM 0 HE3 LYS A 9 -9.357 -2.282 5.151 1.00 0.95 H new ATOM 0 HZ1 LYS A 9 -9.825 -4.610 4.194 1.00 1.95 H new ATOM 0 HZ2 LYS A 9 -9.548 -3.313 3.134 1.00 1.95 H new ATOM 0 HZ3 LYS A 9 -8.312 -4.435 3.444 1.00 1.95 H new ATOM 148 N ARG A 10 -3.138 -1.426 7.144 1.00 0.56 N ATOM 149 CA ARG A 10 -2.085 -2.355 7.530 1.00 0.63 C ATOM 150 C ARG A 10 -2.155 -2.619 9.035 1.00 0.52 C ATOM 151 O ARG A 10 -2.031 -3.760 9.485 1.00 0.58 O ATOM 152 CB ARG A 10 -0.715 -1.750 7.181 1.00 0.72 C ATOM 153 CG ARG A 10 0.206 -2.696 6.408 1.00 1.43 C ATOM 154 CD ARG A 10 1.698 -2.530 6.702 1.00 1.03 C ATOM 155 NE ARG A 10 2.144 -1.159 6.990 1.00 1.07 N ATOM 156 CZ ARG A 10 2.272 -0.618 8.214 1.00 2.76 C ATOM 157 NH1 ARG A 10 1.928 -1.296 9.317 1.00 4.57 N ATOM 158 NH2 ARG A 10 2.776 0.614 8.329 1.00 2.89 N ATOM 0 H ARG A 10 -2.780 -0.536 6.799 1.00 0.56 H new ATOM 0 HA ARG A 10 -2.218 -3.294 6.992 1.00 0.63 H new ATOM 0 HB2 ARG A 10 -0.868 -0.846 6.591 1.00 0.72 H new ATOM 0 HB3 ARG A 10 -0.217 -1.448 8.103 1.00 0.72 H new ATOM 0 HG2 ARG A 10 -0.081 -3.723 6.633 1.00 1.43 H new ATOM 0 HG3 ARG A 10 0.043 -2.546 5.341 1.00 1.43 H new ATOM 0 HD2 ARG A 10 1.954 -3.162 7.553 1.00 1.03 H new ATOM 0 HD3 ARG A 10 2.261 -2.903 5.847 1.00 1.03 H new ATOM 0 HE ARG A 10 2.376 -0.567 6.192 1.00 1.07 H new ATOM 0 HH11 ARG A 10 1.560 -2.244 9.239 1.00 4.57 H new ATOM 0 HH12 ARG A 10 2.034 -0.864 10.235 1.00 4.57 H new ATOM 0 HH21 ARG A 10 3.057 1.130 7.495 1.00 2.89 H new ATOM 0 HH22 ARG A 10 2.880 1.039 9.251 1.00 2.89 H new ATOM 172 N ILE A 11 -2.325 -1.540 9.811 1.00 0.43 N ATOM 173 CA ILE A 11 -2.493 -1.624 11.253 1.00 0.50 C ATOM 174 C ILE A 11 -3.686 -2.518 11.552 1.00 0.47 C ATOM 175 O ILE A 11 -3.538 -3.481 12.297 1.00 0.52 O ATOM 176 CB ILE A 11 -2.643 -0.237 11.911 1.00 0.62 C ATOM 177 CG1 ILE A 11 -1.274 0.405 12.168 1.00 0.80 C ATOM 178 CG2 ILE A 11 -3.322 -0.342 13.289 1.00 0.94 C ATOM 179 CD1 ILE A 11 -0.609 0.999 10.935 1.00 1.01 C ATOM 0 H ILE A 11 -2.349 -0.587 9.448 1.00 0.43 H new ATOM 0 HA ILE A 11 -1.592 -2.058 11.686 1.00 0.50 H new ATOM 0 HB ILE A 11 -3.239 0.359 11.220 1.00 0.62 H new ATOM 0 HG12 ILE A 11 -1.391 1.190 12.915 1.00 0.80 H new ATOM 0 HG13 ILE A 11 -0.610 -0.346 12.596 1.00 0.80 H new ATOM 0 HG21 ILE A 11 -3.413 0.652 13.726 1.00 0.94 H new ATOM 0 HG22 ILE A 11 -4.314 -0.780 13.174 1.00 0.94 H new ATOM 0 HG23 ILE A 11 -2.721 -0.973 13.944 1.00 0.94 H new ATOM 0 HD11 ILE A 11 0.353 1.430 11.212 1.00 1.01 H new ATOM 0 HD12 ILE A 11 -0.455 0.216 10.192 1.00 1.01 H new ATOM 0 HD13 ILE A 11 -1.248 1.777 10.516 1.00 1.01 H new ATOM 191 N GLN A 12 -4.859 -2.205 10.989 1.00 0.48 N ATOM 192 CA GLN A 12 -6.051 -2.991 11.311 1.00 0.64 C ATOM 193 C GLN A 12 -5.837 -4.480 11.010 1.00 0.63 C ATOM 194 O GLN A 12 -6.278 -5.341 11.766 1.00 0.74 O ATOM 195 CB GLN A 12 -7.340 -2.423 10.689 1.00 0.86 C ATOM 196 CG GLN A 12 -7.633 -2.827 9.238 1.00 1.63 C ATOM 197 CD GLN A 12 -9.114 -2.683 8.907 1.00 1.88 C ATOM 198 OE1 GLN A 12 -9.680 -1.602 8.993 1.00 2.34 O ATOM 199 NE2 GLN A 12 -9.767 -3.779 8.524 1.00 3.02 N ATOM 0 H GLN A 12 -5.005 -1.440 10.331 1.00 0.48 H new ATOM 0 HA GLN A 12 -6.204 -2.906 12.387 1.00 0.64 H new ATOM 0 HB2 GLN A 12 -8.183 -2.733 11.307 1.00 0.86 H new ATOM 0 HB3 GLN A 12 -7.292 -1.335 10.738 1.00 0.86 H new ATOM 0 HG2 GLN A 12 -7.046 -2.207 8.561 1.00 1.63 H new ATOM 0 HG3 GLN A 12 -7.321 -3.859 9.076 1.00 1.63 H new ATOM 0 HE21 GLN A 12 -9.274 -4.670 8.459 1.00 3.02 H new ATOM 0 HE22 GLN A 12 -10.760 -3.727 8.295 1.00 3.02 H new ATOM 208 N LEU A 13 -5.155 -4.776 9.899 1.00 0.58 N ATOM 209 CA LEU A 13 -4.760 -6.134 9.540 1.00 0.67 C ATOM 210 C LEU A 13 -3.760 -6.723 10.538 1.00 0.62 C ATOM 211 O LEU A 13 -3.779 -7.925 10.789 1.00 0.78 O ATOM 212 CB LEU A 13 -4.169 -6.125 8.125 1.00 0.75 C ATOM 213 CG LEU A 13 -5.203 -6.576 7.083 1.00 0.98 C ATOM 214 CD1 LEU A 13 -4.962 -5.853 5.758 1.00 1.93 C ATOM 215 CD2 LEU A 13 -5.135 -8.093 6.866 1.00 1.96 C ATOM 0 H LEU A 13 -4.861 -4.072 9.222 1.00 0.58 H new ATOM 0 HA LEU A 13 -5.645 -6.770 9.568 1.00 0.67 H new ATOM 0 HB2 LEU A 13 -3.819 -5.122 7.882 1.00 0.75 H new ATOM 0 HB3 LEU A 13 -3.301 -6.783 8.087 1.00 0.75 H new ATOM 0 HG LEU A 13 -6.195 -6.324 7.457 1.00 0.98 H new ATOM 0 HD11 LEU A 13 -5.700 -6.180 5.026 1.00 1.93 H new ATOM 0 HD12 LEU A 13 -5.052 -4.777 5.909 1.00 1.93 H new ATOM 0 HD13 LEU A 13 -3.962 -6.086 5.393 1.00 1.93 H new ATOM 0 HD21 LEU A 13 -5.877 -8.388 6.124 1.00 1.96 H new ATOM 0 HD22 LEU A 13 -4.140 -8.366 6.513 1.00 1.96 H new ATOM 0 HD23 LEU A 13 -5.339 -8.605 7.807 1.00 1.96 H new ATOM 227 N GLY A 14 -2.871 -5.892 11.081 1.00 0.51 N ATOM 228 CA GLY A 14 -1.862 -6.293 12.048 1.00 0.59 C ATOM 229 C GLY A 14 -0.587 -6.741 11.342 1.00 0.59 C ATOM 230 O GLY A 14 0.022 -7.733 11.731 1.00 0.75 O ATOM 0 H GLY A 14 -2.836 -4.899 10.852 1.00 0.51 H new ATOM 0 HA2 GLY A 14 -1.640 -5.461 12.716 1.00 0.59 H new ATOM 0 HA3 GLY A 14 -2.246 -7.105 12.666 1.00 0.59 H new ATOM 234 N LEU A 15 -0.180 -6.006 10.300 1.00 0.52 N ATOM 235 CA LEU A 15 1.021 -6.290 9.518 1.00 0.56 C ATOM 236 C LEU A 15 1.889 -5.024 9.489 1.00 0.52 C ATOM 237 O LEU A 15 1.373 -3.915 9.661 1.00 0.64 O ATOM 238 CB LEU A 15 0.608 -6.725 8.099 1.00 0.64 C ATOM 239 CG LEU A 15 -0.190 -8.045 8.055 1.00 0.72 C ATOM 240 CD1 LEU A 15 -1.067 -8.087 6.799 1.00 1.12 C ATOM 241 CD2 LEU A 15 0.707 -9.289 8.024 1.00 1.29 C ATOM 0 H LEU A 15 -0.688 -5.184 9.974 1.00 0.52 H new ATOM 0 HA LEU A 15 1.598 -7.100 9.963 1.00 0.56 H new ATOM 0 HB2 LEU A 15 0.008 -5.935 7.648 1.00 0.64 H new ATOM 0 HB3 LEU A 15 1.504 -6.833 7.488 1.00 0.64 H new ATOM 0 HG LEU A 15 -0.786 -8.064 8.968 1.00 0.72 H new ATOM 0 HD11 LEU A 15 -1.626 -9.022 6.777 1.00 1.12 H new ATOM 0 HD12 LEU A 15 -1.763 -7.248 6.813 1.00 1.12 H new ATOM 0 HD13 LEU A 15 -0.436 -8.020 5.912 1.00 1.12 H new ATOM 0 HD21 LEU A 15 0.086 -10.184 7.994 1.00 1.29 H new ATOM 0 HD22 LEU A 15 1.342 -9.258 7.139 1.00 1.29 H new ATOM 0 HD23 LEU A 15 1.331 -9.310 8.918 1.00 1.29 H new ATOM 253 N ASN A 16 3.199 -5.167 9.255 1.00 0.45 N ATOM 254 CA ASN A 16 4.139 -4.060 9.046 1.00 0.46 C ATOM 255 C ASN A 16 4.410 -3.866 7.549 1.00 0.41 C ATOM 256 O ASN A 16 4.031 -4.696 6.721 1.00 0.38 O ATOM 257 CB ASN A 16 5.440 -4.261 9.845 1.00 0.49 C ATOM 258 CG ASN A 16 6.216 -5.505 9.435 1.00 0.55 C ATOM 259 OD1 ASN A 16 5.748 -6.284 8.621 1.00 1.57 O ATOM 260 ND2 ASN A 16 7.416 -5.703 9.970 1.00 1.32 N ATOM 0 H ASN A 16 3.647 -6.082 9.204 1.00 0.45 H new ATOM 0 HA ASN A 16 3.680 -3.147 9.425 1.00 0.46 H new ATOM 0 HB2 ASN A 16 6.076 -3.386 9.715 1.00 0.49 H new ATOM 0 HB3 ASN A 16 5.200 -4.325 10.906 1.00 0.49 H new ATOM 0 HD21 ASN A 16 7.966 -6.519 9.702 1.00 1.32 H new ATOM 0 HD22 ASN A 16 7.788 -5.039 10.649 1.00 1.32 H new ATOM 267 N GLN A 17 5.031 -2.738 7.185 1.00 0.43 N ATOM 268 CA GLN A 17 5.347 -2.429 5.789 1.00 0.42 C ATOM 269 C GLN A 17 6.196 -3.548 5.167 1.00 0.34 C ATOM 270 O GLN A 17 6.117 -3.767 3.965 1.00 0.33 O ATOM 271 CB GLN A 17 6.061 -1.076 5.673 1.00 0.53 C ATOM 272 CG GLN A 17 5.179 0.155 5.888 1.00 0.68 C ATOM 273 CD GLN A 17 6.041 1.397 6.106 1.00 0.90 C ATOM 274 OE1 GLN A 17 6.640 1.523 7.168 1.00 2.13 O ATOM 275 NE2 GLN A 17 6.110 2.302 5.138 1.00 0.74 N ATOM 0 H GLN A 17 5.326 -2.019 7.846 1.00 0.43 H new ATOM 0 HA GLN A 17 4.410 -2.362 5.237 1.00 0.42 H new ATOM 0 HB2 GLN A 17 6.874 -1.050 6.399 1.00 0.53 H new ATOM 0 HB3 GLN A 17 6.515 -1.008 4.684 1.00 0.53 H new ATOM 0 HG2 GLN A 17 4.531 0.301 5.024 1.00 0.68 H new ATOM 0 HG3 GLN A 17 4.530 -0.001 6.750 1.00 0.68 H new ATOM 0 HE21 GLN A 17 5.596 2.159 4.269 1.00 0.74 H new ATOM 0 HE22 GLN A 17 6.677 3.140 5.263 1.00 0.74 H new ATOM 284 N ALA A 18 7.000 -4.256 5.969 1.00 0.44 N ATOM 285 CA ALA A 18 7.796 -5.383 5.502 1.00 0.47 C ATOM 286 C ALA A 18 6.914 -6.566 5.075 1.00 0.42 C ATOM 287 O ALA A 18 7.086 -7.116 3.988 1.00 0.40 O ATOM 288 CB ALA A 18 8.789 -5.794 6.591 1.00 0.63 C ATOM 0 H ALA A 18 7.113 -4.058 6.963 1.00 0.44 H new ATOM 0 HA ALA A 18 8.350 -5.072 4.616 1.00 0.47 H new ATOM 0 HB1 ALA A 18 9.384 -6.637 6.241 1.00 0.63 H new ATOM 0 HB2 ALA A 18 9.447 -4.955 6.819 1.00 0.63 H new ATOM 0 HB3 ALA A 18 8.244 -6.083 7.490 1.00 0.63 H new ATOM 294 N GLU A 19 5.970 -6.969 5.930 1.00 0.49 N ATOM 295 CA GLU A 19 4.976 -7.990 5.620 1.00 0.50 C ATOM 296 C GLU A 19 4.180 -7.585 4.384 1.00 0.43 C ATOM 297 O GLU A 19 3.920 -8.392 3.491 1.00 0.48 O ATOM 298 CB GLU A 19 4.034 -8.179 6.810 1.00 0.58 C ATOM 299 CG GLU A 19 4.645 -9.116 7.861 1.00 0.59 C ATOM 300 CD GLU A 19 4.509 -10.592 7.489 1.00 1.73 C ATOM 301 OE1 GLU A 19 4.001 -10.866 6.377 1.00 2.98 O ATOM 302 OE2 GLU A 19 4.891 -11.417 8.346 1.00 2.60 O ATOM 0 H GLU A 19 5.877 -6.586 6.871 1.00 0.49 H new ATOM 0 HA GLU A 19 5.486 -8.932 5.419 1.00 0.50 H new ATOM 0 HB2 GLU A 19 3.819 -7.211 7.263 1.00 0.58 H new ATOM 0 HB3 GLU A 19 3.084 -8.587 6.464 1.00 0.58 H new ATOM 0 HG2 GLU A 19 5.700 -8.874 7.988 1.00 0.59 H new ATOM 0 HG3 GLU A 19 4.160 -8.942 8.822 1.00 0.59 H new ATOM 309 N LEU A 20 3.780 -6.315 4.329 1.00 0.37 N ATOM 310 CA LEU A 20 3.069 -5.824 3.167 1.00 0.39 C ATOM 311 C LEU A 20 3.948 -5.944 1.927 1.00 0.32 C ATOM 312 O LEU A 20 3.533 -6.539 0.946 1.00 0.34 O ATOM 313 CB LEU A 20 2.573 -4.404 3.408 1.00 0.47 C ATOM 314 CG LEU A 20 1.467 -4.029 2.416 1.00 0.72 C ATOM 315 CD1 LEU A 20 0.110 -4.542 2.916 1.00 1.70 C ATOM 316 CD2 LEU A 20 1.441 -2.507 2.236 1.00 1.34 C ATOM 0 H LEU A 20 3.936 -5.625 5.064 1.00 0.37 H new ATOM 0 HA LEU A 20 2.185 -6.437 2.991 1.00 0.39 H new ATOM 0 HB2 LEU A 20 2.197 -4.315 4.427 1.00 0.47 H new ATOM 0 HB3 LEU A 20 3.403 -3.705 3.313 1.00 0.47 H new ATOM 0 HG LEU A 20 1.669 -4.495 1.452 1.00 0.72 H new ATOM 0 HD11 LEU A 20 -0.667 -4.269 2.202 1.00 1.70 H new ATOM 0 HD12 LEU A 20 0.146 -5.627 3.017 1.00 1.70 H new ATOM 0 HD13 LEU A 20 -0.114 -4.095 3.885 1.00 1.70 H new ATOM 0 HD21 LEU A 20 0.655 -2.237 1.531 1.00 1.34 H new ATOM 0 HD22 LEU A 20 1.246 -2.030 3.197 1.00 1.34 H new ATOM 0 HD23 LEU A 20 2.404 -2.169 1.853 1.00 1.34 H new ATOM 328 N ALA A 21 5.173 -5.425 1.967 1.00 0.33 N ATOM 329 CA ALA A 21 6.107 -5.512 0.859 1.00 0.33 C ATOM 330 C ALA A 21 6.260 -6.950 0.367 1.00 0.30 C ATOM 331 O ALA A 21 6.096 -7.211 -0.825 1.00 0.29 O ATOM 332 CB ALA A 21 7.455 -4.931 1.273 1.00 0.39 C ATOM 0 H ALA A 21 5.543 -4.929 2.778 1.00 0.33 H new ATOM 0 HA ALA A 21 5.710 -4.929 0.028 1.00 0.33 H new ATOM 0 HB1 ALA A 21 8.152 -4.999 0.438 1.00 0.39 H new ATOM 0 HB2 ALA A 21 7.329 -3.886 1.557 1.00 0.39 H new ATOM 0 HB3 ALA A 21 7.848 -5.492 2.121 1.00 0.39 H new ATOM 338 N GLN A 22 6.546 -7.891 1.271 1.00 0.33 N ATOM 339 CA GLN A 22 6.727 -9.271 0.845 1.00 0.41 C ATOM 340 C GLN A 22 5.427 -9.839 0.261 1.00 0.40 C ATOM 341 O GLN A 22 5.468 -10.430 -0.814 1.00 0.46 O ATOM 342 CB GLN A 22 7.376 -10.136 1.934 1.00 0.63 C ATOM 343 CG GLN A 22 6.473 -10.378 3.141 1.00 1.60 C ATOM 344 CD GLN A 22 7.250 -10.955 4.319 1.00 1.92 C ATOM 345 OE1 GLN A 22 7.341 -12.165 4.482 1.00 2.45 O ATOM 346 NE2 GLN A 22 7.838 -10.083 5.133 1.00 2.85 N ATOM 0 H GLN A 22 6.654 -7.726 2.272 1.00 0.33 H new ATOM 0 HA GLN A 22 7.448 -9.290 0.028 1.00 0.41 H new ATOM 0 HB2 GLN A 22 7.658 -11.097 1.503 1.00 0.63 H new ATOM 0 HB3 GLN A 22 8.295 -9.655 2.269 1.00 0.63 H new ATOM 0 HG2 GLN A 22 6.004 -9.440 3.439 1.00 1.60 H new ATOM 0 HG3 GLN A 22 5.671 -11.062 2.864 1.00 1.60 H new ATOM 0 HE21 GLN A 22 7.739 -9.082 4.965 1.00 2.85 H new ATOM 0 HE22 GLN A 22 8.388 -10.415 5.925 1.00 2.85 H new ATOM 355 N LYS A 23 4.268 -9.623 0.902 1.00 0.39 N ATOM 356 CA LYS A 23 3.006 -10.137 0.366 1.00 0.52 C ATOM 357 C LYS A 23 2.607 -9.435 -0.947 1.00 0.45 C ATOM 358 O LYS A 23 1.909 -10.021 -1.768 1.00 0.50 O ATOM 359 CB LYS A 23 1.905 -10.159 1.450 1.00 0.79 C ATOM 360 CG LYS A 23 1.055 -8.885 1.496 1.00 1.65 C ATOM 361 CD LYS A 23 0.359 -8.653 2.847 1.00 2.07 C ATOM 362 CE LYS A 23 -0.708 -9.697 3.219 1.00 2.19 C ATOM 363 NZ LYS A 23 -0.324 -10.515 4.389 1.00 2.25 N ATOM 0 H LYS A 23 4.182 -9.105 1.776 1.00 0.39 H new ATOM 0 HA LYS A 23 3.150 -11.179 0.082 1.00 0.52 H new ATOM 0 HB2 LYS A 23 1.252 -11.014 1.274 1.00 0.79 H new ATOM 0 HB3 LYS A 23 2.371 -10.309 2.424 1.00 0.79 H new ATOM 0 HG2 LYS A 23 1.690 -8.027 1.273 1.00 1.65 H new ATOM 0 HG3 LYS A 23 0.299 -8.935 0.712 1.00 1.65 H new ATOM 0 HD2 LYS A 23 1.117 -8.636 3.630 1.00 2.07 H new ATOM 0 HD3 LYS A 23 -0.108 -7.668 2.833 1.00 2.07 H new ATOM 0 HE2 LYS A 23 -1.649 -9.189 3.429 1.00 2.19 H new ATOM 0 HE3 LYS A 23 -0.883 -10.352 2.365 1.00 2.19 H new ATOM 0 HZ1 LYS A 23 -1.178 -10.908 4.833 1.00 2.25 H new ATOM 0 HZ2 LYS A 23 0.295 -11.292 4.081 1.00 2.25 H new ATOM 0 HZ3 LYS A 23 0.182 -9.921 5.077 1.00 2.25 H new ATOM 377 N VAL A 24 3.060 -8.192 -1.151 1.00 0.39 N ATOM 378 CA VAL A 24 2.959 -7.453 -2.409 1.00 0.40 C ATOM 379 C VAL A 24 3.934 -8.021 -3.447 1.00 0.40 C ATOM 380 O VAL A 24 3.715 -7.852 -4.640 1.00 0.54 O ATOM 381 CB VAL A 24 3.229 -5.952 -2.156 1.00 0.40 C ATOM 382 CG1 VAL A 24 3.442 -5.143 -3.443 1.00 0.48 C ATOM 383 CG2 VAL A 24 2.056 -5.298 -1.423 1.00 0.47 C ATOM 0 H VAL A 24 3.523 -7.657 -0.416 1.00 0.39 H new ATOM 0 HA VAL A 24 1.950 -7.562 -2.807 1.00 0.40 H new ATOM 0 HB VAL A 24 4.142 -5.933 -1.561 1.00 0.40 H new ATOM 0 HG11 VAL A 24 3.626 -4.099 -3.190 1.00 0.48 H new ATOM 0 HG12 VAL A 24 4.299 -5.542 -3.986 1.00 0.48 H new ATOM 0 HG13 VAL A 24 2.552 -5.213 -4.068 1.00 0.48 H new ATOM 0 HG21 VAL A 24 2.273 -4.243 -1.258 1.00 0.47 H new ATOM 0 HG22 VAL A 24 1.152 -5.393 -2.025 1.00 0.47 H new ATOM 0 HG23 VAL A 24 1.906 -5.792 -0.463 1.00 0.47 H new ATOM 393 N GLY A 25 5.029 -8.650 -3.015 1.00 0.37 N ATOM 394 CA GLY A 25 6.078 -9.101 -3.914 1.00 0.43 C ATOM 395 C GLY A 25 6.932 -7.915 -4.361 1.00 0.44 C ATOM 396 O GLY A 25 7.338 -7.822 -5.518 1.00 0.58 O ATOM 0 H GLY A 25 5.208 -8.858 -2.033 1.00 0.37 H new ATOM 0 HA2 GLY A 25 6.703 -9.841 -3.414 1.00 0.43 H new ATOM 0 HA3 GLY A 25 5.638 -9.590 -4.783 1.00 0.43 H new ATOM 400 N THR A 26 7.231 -7.010 -3.426 1.00 0.35 N ATOM 401 CA THR A 26 8.190 -5.936 -3.614 1.00 0.39 C ATOM 402 C THR A 26 8.991 -5.774 -2.326 1.00 0.42 C ATOM 403 O THR A 26 9.013 -6.664 -1.477 1.00 0.52 O ATOM 404 CB THR A 26 7.480 -4.644 -4.061 1.00 0.39 C ATOM 405 OG1 THR A 26 8.435 -3.696 -4.500 1.00 0.46 O ATOM 406 CG2 THR A 26 6.618 -4.006 -2.965 1.00 0.36 C ATOM 0 H THR A 26 6.801 -7.009 -2.501 1.00 0.35 H new ATOM 0 HA THR A 26 8.889 -6.177 -4.415 1.00 0.39 H new ATOM 0 HB THR A 26 6.811 -4.932 -4.872 1.00 0.39 H new ATOM 0 HG1 THR A 26 7.977 -2.878 -4.784 1.00 0.46 H new ATOM 0 HG21 THR A 26 6.149 -3.101 -3.351 1.00 0.36 H new ATOM 0 HG22 THR A 26 5.846 -4.710 -2.653 1.00 0.36 H new ATOM 0 HG23 THR A 26 7.245 -3.753 -2.110 1.00 0.36 H new ATOM 414 N THR A 27 9.648 -4.627 -2.190 1.00 0.44 N ATOM 415 CA THR A 27 10.495 -4.275 -1.066 1.00 0.50 C ATOM 416 C THR A 27 9.904 -3.072 -0.334 1.00 0.47 C ATOM 417 O THR A 27 9.382 -2.159 -0.975 1.00 0.48 O ATOM 418 CB THR A 27 11.899 -3.966 -1.595 1.00 0.60 C ATOM 419 OG1 THR A 27 11.821 -3.158 -2.756 1.00 0.64 O ATOM 420 CG2 THR A 27 12.614 -5.270 -1.957 1.00 0.78 C ATOM 0 H THR A 27 9.600 -3.889 -2.892 1.00 0.44 H new ATOM 0 HA THR A 27 10.555 -5.101 -0.357 1.00 0.50 H new ATOM 0 HB THR A 27 12.451 -3.437 -0.818 1.00 0.60 H new ATOM 0 HG1 THR A 27 12.725 -2.967 -3.083 1.00 0.64 H new ATOM 0 HG21 THR A 27 13.612 -5.045 -2.333 1.00 0.78 H new ATOM 0 HG22 THR A 27 12.693 -5.900 -1.071 1.00 0.78 H new ATOM 0 HG23 THR A 27 12.047 -5.795 -2.726 1.00 0.78 H new ATOM 428 N GLN A 28 10.021 -3.061 1.000 1.00 0.55 N ATOM 429 CA GLN A 28 9.542 -1.978 1.848 1.00 0.57 C ATOM 430 C GLN A 28 10.013 -0.615 1.339 1.00 0.50 C ATOM 431 O GLN A 28 9.263 0.344 1.438 1.00 0.53 O ATOM 432 CB GLN A 28 9.909 -2.262 3.311 1.00 0.83 C ATOM 433 CG GLN A 28 9.411 -1.182 4.288 1.00 0.97 C ATOM 434 CD GLN A 28 10.518 -0.217 4.705 1.00 1.45 C ATOM 435 OE1 GLN A 28 11.399 0.100 3.914 1.00 2.99 O ATOM 436 NE2 GLN A 28 10.504 0.228 5.958 1.00 1.76 N ATOM 0 H GLN A 28 10.459 -3.820 1.522 1.00 0.55 H new ATOM 0 HA GLN A 28 8.454 -1.932 1.801 1.00 0.57 H new ATOM 0 HB2 GLN A 28 9.490 -3.225 3.602 1.00 0.83 H new ATOM 0 HB3 GLN A 28 10.992 -2.346 3.396 1.00 0.83 H new ATOM 0 HG2 GLN A 28 8.601 -0.621 3.822 1.00 0.97 H new ATOM 0 HG3 GLN A 28 8.998 -1.662 5.175 1.00 0.97 H new ATOM 0 HE21 GLN A 28 9.756 -0.055 6.591 1.00 1.76 H new ATOM 0 HE22 GLN A 28 11.241 0.852 6.286 1.00 1.76 H new ATOM 445 N GLN A 29 11.195 -0.535 0.726 1.00 0.53 N ATOM 446 CA GLN A 29 11.680 0.675 0.071 1.00 0.59 C ATOM 447 C GLN A 29 10.623 1.289 -0.866 1.00 0.59 C ATOM 448 O GLN A 29 10.359 2.492 -0.826 1.00 0.64 O ATOM 449 CB GLN A 29 12.973 0.338 -0.695 1.00 0.70 C ATOM 450 CG GLN A 29 14.002 1.468 -0.600 1.00 1.85 C ATOM 451 CD GLN A 29 14.513 1.643 0.830 1.00 3.20 C ATOM 452 OE1 GLN A 29 14.878 0.671 1.484 1.00 4.12 O ATOM 453 NE2 GLN A 29 14.529 2.873 1.334 1.00 3.99 N ATOM 0 H GLN A 29 11.847 -1.318 0.671 1.00 0.53 H new ATOM 0 HA GLN A 29 11.888 1.427 0.832 1.00 0.59 H new ATOM 0 HB2 GLN A 29 13.404 -0.580 -0.295 1.00 0.70 H new ATOM 0 HB3 GLN A 29 12.736 0.149 -1.742 1.00 0.70 H new ATOM 0 HG2 GLN A 29 14.840 1.255 -1.263 1.00 1.85 H new ATOM 0 HG3 GLN A 29 13.553 2.400 -0.943 1.00 1.85 H new ATOM 0 HE21 GLN A 29 14.219 3.661 0.765 1.00 3.99 H new ATOM 0 HE22 GLN A 29 14.851 3.029 2.289 1.00 3.99 H new ATOM 462 N SER A 30 10.011 0.456 -1.715 1.00 0.59 N ATOM 463 CA SER A 30 8.999 0.890 -2.664 1.00 0.69 C ATOM 464 C SER A 30 7.736 1.340 -1.935 1.00 0.61 C ATOM 465 O SER A 30 7.090 2.313 -2.325 1.00 0.66 O ATOM 466 CB SER A 30 8.684 -0.245 -3.639 1.00 0.84 C ATOM 467 OG SER A 30 9.881 -0.729 -4.213 1.00 1.02 O ATOM 0 H SER A 30 10.211 -0.543 -1.757 1.00 0.59 H new ATOM 0 HA SER A 30 9.384 1.741 -3.226 1.00 0.69 H new ATOM 0 HB2 SER A 30 8.168 -1.051 -3.118 1.00 0.84 H new ATOM 0 HB3 SER A 30 8.013 0.111 -4.421 1.00 0.84 H new ATOM 0 HG SER A 30 9.674 -1.457 -4.836 1.00 1.02 H new ATOM 473 N ILE A 31 7.393 0.623 -0.865 1.00 0.56 N ATOM 474 CA ILE A 31 6.264 0.968 -0.025 1.00 0.53 C ATOM 475 C ILE A 31 6.512 2.347 0.602 1.00 0.48 C ATOM 476 O ILE A 31 5.692 3.241 0.433 1.00 0.55 O ATOM 477 CB ILE A 31 5.989 -0.171 0.975 1.00 0.57 C ATOM 478 CG1 ILE A 31 5.832 -1.544 0.291 1.00 0.87 C ATOM 479 CG2 ILE A 31 4.758 0.130 1.834 1.00 0.70 C ATOM 480 CD1 ILE A 31 4.730 -1.597 -0.770 1.00 0.98 C ATOM 0 H ILE A 31 7.895 -0.212 -0.563 1.00 0.56 H new ATOM 0 HA ILE A 31 5.344 1.064 -0.602 1.00 0.53 H new ATOM 0 HB ILE A 31 6.868 -0.226 1.617 1.00 0.57 H new ATOM 0 HG12 ILE A 31 6.780 -1.816 -0.173 1.00 0.87 H new ATOM 0 HG13 ILE A 31 5.623 -2.295 1.053 1.00 0.87 H new ATOM 0 HG21 ILE A 31 4.590 -0.692 2.530 1.00 0.70 H new ATOM 0 HG22 ILE A 31 4.921 1.051 2.393 1.00 0.70 H new ATOM 0 HG23 ILE A 31 3.885 0.246 1.191 1.00 0.70 H new ATOM 0 HD11 ILE A 31 4.687 -2.597 -1.201 1.00 0.98 H new ATOM 0 HD12 ILE A 31 3.771 -1.359 -0.311 1.00 0.98 H new ATOM 0 HD13 ILE A 31 4.946 -0.873 -1.555 1.00 0.98 H new ATOM 492 N GLU A 32 7.668 2.573 1.233 1.00 0.48 N ATOM 493 CA GLU A 32 8.049 3.865 1.780 1.00 0.50 C ATOM 494 C GLU A 32 7.993 4.966 0.719 1.00 0.55 C ATOM 495 O GLU A 32 7.294 5.952 0.928 1.00 0.58 O ATOM 496 CB GLU A 32 9.415 3.792 2.478 1.00 0.58 C ATOM 497 CG GLU A 32 9.879 5.189 2.934 1.00 0.76 C ATOM 498 CD GLU A 32 10.991 5.136 3.974 1.00 1.54 C ATOM 499 OE1 GLU A 32 11.765 4.156 3.938 1.00 2.51 O ATOM 500 OE2 GLU A 32 11.044 6.087 4.781 1.00 2.74 O ATOM 0 H GLU A 32 8.371 1.848 1.377 1.00 0.48 H new ATOM 0 HA GLU A 32 7.317 4.133 2.542 1.00 0.50 H new ATOM 0 HB2 GLU A 32 9.352 3.127 3.339 1.00 0.58 H new ATOM 0 HB3 GLU A 32 10.152 3.364 1.798 1.00 0.58 H new ATOM 0 HG2 GLU A 32 10.226 5.752 2.067 1.00 0.76 H new ATOM 0 HG3 GLU A 32 9.029 5.732 3.347 1.00 0.76 H new ATOM 507 N GLN A 33 8.704 4.846 -0.411 1.00 0.65 N ATOM 508 CA GLN A 33 8.722 5.936 -1.392 1.00 0.84 C ATOM 509 C GLN A 33 7.300 6.278 -1.856 1.00 0.87 C ATOM 510 O GLN A 33 6.939 7.445 -2.014 1.00 0.92 O ATOM 511 CB GLN A 33 9.659 5.620 -2.570 1.00 1.14 C ATOM 512 CG GLN A 33 9.053 4.763 -3.689 1.00 1.51 C ATOM 513 CD GLN A 33 10.066 4.419 -4.777 1.00 1.86 C ATOM 514 OE1 GLN A 33 10.433 3.261 -4.956 1.00 2.91 O ATOM 515 NE2 GLN A 33 10.512 5.416 -5.535 1.00 2.66 N ATOM 0 H GLN A 33 9.259 4.028 -0.663 1.00 0.65 H new ATOM 0 HA GLN A 33 9.125 6.823 -0.904 1.00 0.84 H new ATOM 0 HB2 GLN A 33 10.000 6.561 -3.002 1.00 1.14 H new ATOM 0 HB3 GLN A 33 10.540 5.109 -2.183 1.00 1.14 H new ATOM 0 HG2 GLN A 33 8.657 3.842 -3.262 1.00 1.51 H new ATOM 0 HG3 GLN A 33 8.213 5.295 -4.135 1.00 1.51 H new ATOM 0 HE21 GLN A 33 10.191 6.369 -5.365 1.00 2.66 H new ATOM 0 HE22 GLN A 33 11.175 5.228 -6.287 1.00 2.66 H new ATOM 524 N LEU A 34 6.489 5.243 -2.067 1.00 0.92 N ATOM 525 CA LEU A 34 5.080 5.405 -2.400 1.00 0.97 C ATOM 526 C LEU A 34 4.323 6.134 -1.280 1.00 0.92 C ATOM 527 O LEU A 34 3.609 7.097 -1.553 1.00 1.00 O ATOM 528 CB LEU A 34 4.458 4.040 -2.719 1.00 1.05 C ATOM 529 CG LEU A 34 2.959 4.122 -3.053 1.00 1.01 C ATOM 530 CD1 LEU A 34 2.719 4.875 -4.363 1.00 1.30 C ATOM 531 CD2 LEU A 34 2.388 2.712 -3.178 1.00 1.28 C ATOM 0 H LEU A 34 6.792 4.271 -2.011 1.00 0.92 H new ATOM 0 HA LEU A 34 4.999 6.030 -3.289 1.00 0.97 H new ATOM 0 HB2 LEU A 34 4.988 3.594 -3.561 1.00 1.05 H new ATOM 0 HB3 LEU A 34 4.598 3.376 -1.866 1.00 1.05 H new ATOM 0 HG LEU A 34 2.463 4.664 -2.247 1.00 1.01 H new ATOM 0 HD11 LEU A 34 1.649 4.915 -4.569 1.00 1.30 H new ATOM 0 HD12 LEU A 34 3.110 5.889 -4.277 1.00 1.30 H new ATOM 0 HD13 LEU A 34 3.227 4.359 -5.178 1.00 1.30 H new ATOM 0 HD21 LEU A 34 1.326 2.769 -3.415 1.00 1.28 H new ATOM 0 HD22 LEU A 34 2.909 2.178 -3.973 1.00 1.28 H new ATOM 0 HD23 LEU A 34 2.522 2.181 -2.236 1.00 1.28 H new ATOM 543 N GLU A 35 4.472 5.703 -0.024 1.00 0.80 N ATOM 544 CA GLU A 35 3.849 6.329 1.140 1.00 0.79 C ATOM 545 C GLU A 35 4.427 7.733 1.411 1.00 0.69 C ATOM 546 O GLU A 35 3.746 8.602 1.949 1.00 0.87 O ATOM 547 CB GLU A 35 3.933 5.386 2.352 1.00 0.89 C ATOM 548 CG GLU A 35 3.035 4.153 2.157 1.00 1.49 C ATOM 549 CD GLU A 35 2.961 3.297 3.419 1.00 1.51 C ATOM 550 OE1 GLU A 35 3.922 2.537 3.650 1.00 2.47 O ATOM 551 OE2 GLU A 35 1.947 3.416 4.137 1.00 2.31 O ATOM 0 H GLU A 35 5.042 4.891 0.214 1.00 0.80 H new ATOM 0 HA GLU A 35 2.791 6.491 0.933 1.00 0.79 H new ATOM 0 HB2 GLU A 35 4.965 5.068 2.499 1.00 0.89 H new ATOM 0 HB3 GLU A 35 3.632 5.920 3.254 1.00 0.89 H new ATOM 0 HG2 GLU A 35 2.032 4.475 1.878 1.00 1.49 H new ATOM 0 HG3 GLU A 35 3.418 3.552 1.332 1.00 1.49 H new ATOM 558 N ASN A 36 5.604 8.042 0.870 1.00 0.72 N ATOM 559 CA ASN A 36 6.119 9.405 0.787 1.00 0.80 C ATOM 560 C ASN A 36 5.324 10.257 -0.221 1.00 0.75 C ATOM 561 O ASN A 36 5.470 11.476 -0.261 1.00 0.87 O ATOM 562 CB ASN A 36 7.612 9.340 0.452 1.00 1.22 C ATOM 563 CG ASN A 36 8.418 10.538 0.928 1.00 1.71 C ATOM 564 OD1 ASN A 36 7.893 11.591 1.270 1.00 2.95 O ATOM 565 ND2 ASN A 36 9.734 10.379 0.939 1.00 2.17 N ATOM 0 H ASN A 36 6.233 7.344 0.473 1.00 0.72 H new ATOM 0 HA ASN A 36 5.994 9.904 1.748 1.00 0.80 H new ATOM 0 HB2 ASN A 36 8.032 8.437 0.895 1.00 1.22 H new ATOM 0 HB3 ASN A 36 7.725 9.248 -0.628 1.00 1.22 H new ATOM 0 HD21 ASN A 36 10.338 11.145 1.238 1.00 2.17 H new ATOM 0 HD22 ASN A 36 10.143 9.491 0.649 1.00 2.17 H new ATOM 572 N GLY A 37 4.405 9.661 -0.989 1.00 0.90 N ATOM 573 CA GLY A 37 3.479 10.377 -1.857 1.00 1.40 C ATOM 574 C GLY A 37 4.141 10.829 -3.155 1.00 0.99 C ATOM 575 O GLY A 37 3.560 11.610 -3.904 1.00 1.22 O ATOM 0 H GLY A 37 4.286 8.648 -1.021 1.00 0.90 H new ATOM 0 HA2 GLY A 37 2.630 9.734 -2.089 1.00 1.40 H new ATOM 0 HA3 GLY A 37 3.087 11.246 -1.329 1.00 1.40 H new ATOM 579 N LYS A 38 5.347 10.327 -3.443 1.00 1.30 N ATOM 580 CA LYS A 38 6.107 10.650 -4.641 1.00 1.99 C ATOM 581 C LYS A 38 5.646 9.787 -5.823 1.00 1.80 C ATOM 582 O LYS A 38 6.222 9.850 -6.906 1.00 2.35 O ATOM 583 CB LYS A 38 7.602 10.463 -4.327 1.00 2.67 C ATOM 584 CG LYS A 38 8.225 11.662 -3.588 1.00 3.49 C ATOM 585 CD LYS A 38 7.422 12.093 -2.357 1.00 4.10 C ATOM 586 CE LYS A 38 8.057 13.147 -1.441 1.00 5.10 C ATOM 587 NZ LYS A 38 8.254 14.447 -2.112 1.00 6.01 N ATOM 0 H LYS A 38 5.828 9.669 -2.830 1.00 1.30 H new ATOM 0 HA LYS A 38 5.937 11.686 -4.935 1.00 1.99 H new ATOM 0 HB2 LYS A 38 7.729 9.566 -3.721 1.00 2.67 H new ATOM 0 HB3 LYS A 38 8.144 10.298 -5.258 1.00 2.67 H new ATOM 0 HG2 LYS A 38 9.239 11.405 -3.281 1.00 3.49 H new ATOM 0 HG3 LYS A 38 8.304 12.504 -4.276 1.00 3.49 H new ATOM 0 HD2 LYS A 38 6.460 12.477 -2.698 1.00 4.10 H new ATOM 0 HD3 LYS A 38 7.217 11.205 -1.759 1.00 4.10 H new ATOM 0 HE2 LYS A 38 7.424 13.288 -0.565 1.00 5.10 H new ATOM 0 HE3 LYS A 38 9.019 12.779 -1.084 1.00 5.10 H new ATOM 0 HZ1 LYS A 38 8.686 15.119 -1.446 1.00 6.01 H new ATOM 0 HZ2 LYS A 38 8.880 14.323 -2.933 1.00 6.01 H new ATOM 0 HZ3 LYS A 38 7.335 14.816 -2.430 1.00 6.01 H new ATOM 601 N THR A 39 4.605 8.972 -5.640 1.00 1.34 N ATOM 602 CA THR A 39 3.962 8.214 -6.692 1.00 1.39 C ATOM 603 C THR A 39 2.487 8.102 -6.300 1.00 1.71 C ATOM 604 O THR A 39 2.173 8.047 -5.112 1.00 1.89 O ATOM 605 CB THR A 39 4.679 6.858 -6.828 1.00 1.31 C ATOM 606 OG1 THR A 39 6.007 7.071 -7.265 1.00 2.19 O ATOM 607 CG2 THR A 39 4.012 5.903 -7.821 1.00 1.11 C ATOM 0 H THR A 39 4.181 8.823 -4.725 1.00 1.34 H new ATOM 0 HA THR A 39 4.021 8.685 -7.673 1.00 1.39 H new ATOM 0 HB THR A 39 4.636 6.396 -5.842 1.00 1.31 H new ATOM 0 HG1 THR A 39 6.179 8.033 -7.332 1.00 2.19 H new ATOM 0 HG21 THR A 39 4.574 4.970 -7.862 1.00 1.11 H new ATOM 0 HG22 THR A 39 2.991 5.698 -7.499 1.00 1.11 H new ATOM 0 HG23 THR A 39 3.995 6.360 -8.810 1.00 1.11 H new ATOM 615 N LYS A 40 1.584 8.116 -7.285 1.00 2.13 N ATOM 616 CA LYS A 40 0.167 7.816 -7.093 1.00 2.75 C ATOM 617 C LYS A 40 -0.280 6.621 -7.934 1.00 2.08 C ATOM 618 O LYS A 40 -1.312 6.033 -7.620 1.00 2.22 O ATOM 619 CB LYS A 40 -0.713 9.031 -7.415 1.00 3.78 C ATOM 620 CG LYS A 40 -0.725 10.068 -6.284 1.00 5.39 C ATOM 621 CD LYS A 40 -2.012 10.919 -6.337 1.00 6.69 C ATOM 622 CE LYS A 40 -2.890 10.755 -5.082 1.00 8.56 C ATOM 623 NZ LYS A 40 -3.470 9.397 -4.926 1.00 9.89 N ATOM 0 H LYS A 40 1.823 8.340 -8.251 1.00 2.13 H new ATOM 0 HA LYS A 40 0.044 7.562 -6.040 1.00 2.75 H new ATOM 0 HB2 LYS A 40 -0.355 9.502 -8.331 1.00 3.78 H new ATOM 0 HB3 LYS A 40 -1.732 8.696 -7.606 1.00 3.78 H new ATOM 0 HG2 LYS A 40 -0.656 9.563 -5.320 1.00 5.39 H new ATOM 0 HG3 LYS A 40 0.148 10.715 -6.368 1.00 5.39 H new ATOM 0 HD2 LYS A 40 -1.743 11.969 -6.452 1.00 6.69 H new ATOM 0 HD3 LYS A 40 -2.590 10.640 -7.218 1.00 6.69 H new ATOM 0 HE2 LYS A 40 -2.293 10.988 -4.200 1.00 8.56 H new ATOM 0 HE3 LYS A 40 -3.700 11.483 -5.120 1.00 8.56 H new ATOM 0 HZ1 LYS A 40 -3.361 9.084 -3.940 1.00 9.89 H new ATOM 0 HZ2 LYS A 40 -4.480 9.421 -5.172 1.00 9.89 H new ATOM 0 HZ3 LYS A 40 -2.975 8.734 -5.556 1.00 9.89 H new ATOM 637 N ARG A 41 0.465 6.265 -8.989 1.00 1.56 N ATOM 638 CA ARG A 41 0.119 5.165 -9.880 1.00 1.03 C ATOM 639 C ARG A 41 1.284 4.165 -9.934 1.00 0.87 C ATOM 640 O ARG A 41 2.041 4.146 -10.901 1.00 0.98 O ATOM 641 CB ARG A 41 -0.246 5.767 -11.253 1.00 1.14 C ATOM 642 CG ARG A 41 -1.175 4.907 -12.133 1.00 1.23 C ATOM 643 CD ARG A 41 -2.600 5.489 -12.195 1.00 2.31 C ATOM 644 NE ARG A 41 -3.334 5.024 -13.387 1.00 2.42 N ATOM 645 CZ ARG A 41 -4.398 5.643 -13.934 1.00 3.28 C ATOM 646 NH1 ARG A 41 -4.981 6.668 -13.300 1.00 4.47 N ATOM 647 NH2 ARG A 41 -4.875 5.243 -15.119 1.00 3.52 N ATOM 0 H ARG A 41 1.331 6.740 -9.245 1.00 1.56 H new ATOM 0 HA ARG A 41 -0.744 4.603 -9.523 1.00 1.03 H new ATOM 0 HB2 ARG A 41 -0.722 6.734 -11.090 1.00 1.14 H new ATOM 0 HB3 ARG A 41 0.676 5.954 -11.804 1.00 1.14 H new ATOM 0 HG2 ARG A 41 -0.764 4.842 -13.141 1.00 1.23 H new ATOM 0 HG3 ARG A 41 -1.213 3.892 -11.738 1.00 1.23 H new ATOM 0 HD2 ARG A 41 -3.148 5.203 -11.297 1.00 2.31 H new ATOM 0 HD3 ARG A 41 -2.547 6.578 -12.203 1.00 2.31 H new ATOM 0 HE ARG A 41 -3.010 4.165 -13.832 1.00 2.42 H new ATOM 0 HH11 ARG A 41 -4.620 6.983 -12.400 1.00 4.47 H new ATOM 0 HH12 ARG A 41 -5.786 7.134 -13.717 1.00 4.47 H new ATOM 0 HH21 ARG A 41 -4.433 4.467 -15.611 1.00 3.52 H new ATOM 0 HH22 ARG A 41 -5.681 5.714 -15.530 1.00 3.52 H new ATOM 661 N PRO A 42 1.467 3.359 -8.877 1.00 0.73 N ATOM 662 CA PRO A 42 2.549 2.396 -8.781 1.00 0.68 C ATOM 663 C PRO A 42 2.253 1.181 -9.654 1.00 0.62 C ATOM 664 O PRO A 42 1.097 0.876 -9.943 1.00 0.75 O ATOM 665 CB PRO A 42 2.615 1.984 -7.308 1.00 0.69 C ATOM 666 CG PRO A 42 1.184 2.198 -6.816 1.00 0.73 C ATOM 667 CD PRO A 42 0.638 3.331 -7.689 1.00 0.73 C ATOM 0 HA PRO A 42 3.493 2.820 -9.122 1.00 0.68 H new ATOM 0 HB2 PRO A 42 2.928 0.946 -7.195 1.00 0.69 H new ATOM 0 HB3 PRO A 42 3.327 2.594 -6.752 1.00 0.69 H new ATOM 0 HG2 PRO A 42 0.588 1.292 -6.925 1.00 0.73 H new ATOM 0 HG3 PRO A 42 1.164 2.467 -5.760 1.00 0.73 H new ATOM 0 HD2 PRO A 42 -0.406 3.155 -7.947 1.00 0.73 H new ATOM 0 HD3 PRO A 42 0.680 4.284 -7.162 1.00 0.73 H new ATOM 675 N ARG A 43 3.306 0.450 -10.028 1.00 0.58 N ATOM 676 CA ARG A 43 3.152 -0.788 -10.777 1.00 0.60 C ATOM 677 C ARG A 43 2.379 -1.814 -9.948 1.00 0.49 C ATOM 678 O ARG A 43 1.534 -2.534 -10.471 1.00 0.51 O ATOM 679 CB ARG A 43 4.523 -1.318 -11.231 1.00 0.76 C ATOM 680 CG ARG A 43 5.361 -1.875 -10.071 1.00 2.44 C ATOM 681 CD ARG A 43 6.765 -2.309 -10.505 1.00 3.35 C ATOM 682 NE ARG A 43 7.288 -3.342 -9.590 1.00 4.72 N ATOM 683 CZ ARG A 43 8.577 -3.687 -9.430 1.00 5.84 C ATOM 684 NH1 ARG A 43 9.536 -3.026 -10.089 1.00 5.98 N ATOM 685 NH2 ARG A 43 8.897 -4.698 -8.612 1.00 7.25 N ATOM 0 H ARG A 43 4.273 0.699 -9.821 1.00 0.58 H new ATOM 0 HA ARG A 43 2.571 -0.593 -11.678 1.00 0.60 H new ATOM 0 HB2 ARG A 43 4.376 -2.101 -11.975 1.00 0.76 H new ATOM 0 HB3 ARG A 43 5.075 -0.514 -11.718 1.00 0.76 H new ATOM 0 HG2 ARG A 43 5.445 -1.116 -9.293 1.00 2.44 H new ATOM 0 HG3 ARG A 43 4.843 -2.727 -9.631 1.00 2.44 H new ATOM 0 HD2 ARG A 43 6.734 -2.697 -11.523 1.00 3.35 H new ATOM 0 HD3 ARG A 43 7.433 -1.448 -10.512 1.00 3.35 H new ATOM 0 HE ARG A 43 6.604 -3.843 -9.023 1.00 4.72 H new ATOM 0 HH11 ARG A 43 9.289 -2.259 -10.714 1.00 5.98 H new ATOM 0 HH12 ARG A 43 10.514 -3.289 -9.966 1.00 5.98 H new ATOM 0 HH21 ARG A 43 8.164 -5.202 -8.114 1.00 7.25 H new ATOM 0 HH22 ARG A 43 9.874 -4.964 -8.487 1.00 7.25 H new ATOM 699 N PHE A 44 2.653 -1.866 -8.640 1.00 0.44 N ATOM 700 CA PHE A 44 2.112 -2.888 -7.754 1.00 0.38 C ATOM 701 C PHE A 44 0.751 -2.463 -7.197 1.00 0.42 C ATOM 702 O PHE A 44 0.357 -2.901 -6.123 1.00 0.40 O ATOM 703 CB PHE A 44 3.141 -3.229 -6.664 1.00 0.38 C ATOM 704 CG PHE A 44 3.730 -2.037 -5.932 1.00 0.39 C ATOM 705 CD1 PHE A 44 3.072 -1.511 -4.808 1.00 1.94 C ATOM 706 CD2 PHE A 44 4.930 -1.451 -6.372 1.00 1.67 C ATOM 707 CE1 PHE A 44 3.599 -0.393 -4.142 1.00 2.02 C ATOM 708 CE2 PHE A 44 5.409 -0.278 -5.762 1.00 1.66 C ATOM 709 CZ PHE A 44 4.750 0.244 -4.636 1.00 0.66 C ATOM 0 H PHE A 44 3.260 -1.195 -8.169 1.00 0.44 H new ATOM 0 HA PHE A 44 1.929 -3.804 -8.316 1.00 0.38 H new ATOM 0 HB2 PHE A 44 2.668 -3.885 -5.934 1.00 0.38 H new ATOM 0 HB3 PHE A 44 3.955 -3.793 -7.120 1.00 0.38 H new ATOM 0 HD1 PHE A 44 2.159 -1.967 -4.455 1.00 1.94 H new ATOM 0 HD2 PHE A 44 5.485 -1.903 -7.181 1.00 1.67 H new ATOM 0 HE1 PHE A 44 3.119 -0.022 -3.249 1.00 2.02 H new ATOM 0 HE2 PHE A 44 6.281 0.221 -6.158 1.00 1.66 H new ATOM 0 HZ PHE A 44 5.127 1.132 -4.152 1.00 0.66 H new ATOM 719 N LEU A 45 0.004 -1.647 -7.946 1.00 0.59 N ATOM 720 CA LEU A 45 -1.374 -1.292 -7.630 1.00 0.80 C ATOM 721 C LEU A 45 -2.247 -2.517 -7.317 1.00 0.76 C ATOM 722 O LEU A 45 -2.824 -2.574 -6.229 1.00 0.74 O ATOM 723 CB LEU A 45 -1.960 -0.436 -8.772 1.00 1.16 C ATOM 724 CG LEU A 45 -2.283 0.989 -8.314 1.00 1.18 C ATOM 725 CD1 LEU A 45 -2.416 1.925 -9.519 1.00 2.77 C ATOM 726 CD2 LEU A 45 -3.566 1.018 -7.488 1.00 1.77 C ATOM 0 H LEU A 45 0.349 -1.210 -8.801 1.00 0.59 H new ATOM 0 HA LEU A 45 -1.371 -0.701 -6.714 1.00 0.80 H new ATOM 0 HB2 LEU A 45 -1.250 -0.399 -9.598 1.00 1.16 H new ATOM 0 HB3 LEU A 45 -2.866 -0.909 -9.151 1.00 1.16 H new ATOM 0 HG LEU A 45 -1.460 1.334 -7.688 1.00 1.18 H new ATOM 0 HD11 LEU A 45 -2.646 2.933 -9.173 1.00 2.77 H new ATOM 0 HD12 LEU A 45 -1.479 1.937 -10.076 1.00 2.77 H new ATOM 0 HD13 LEU A 45 -3.218 1.572 -10.167 1.00 2.77 H new ATOM 0 HD21 LEU A 45 -3.774 2.041 -7.175 1.00 1.77 H new ATOM 0 HD22 LEU A 45 -4.395 0.648 -8.091 1.00 1.77 H new ATOM 0 HD23 LEU A 45 -3.447 0.386 -6.608 1.00 1.77 H new ATOM 738 N PRO A 46 -2.366 -3.504 -8.223 1.00 0.81 N ATOM 739 CA PRO A 46 -3.212 -4.660 -7.973 1.00 0.86 C ATOM 740 C PRO A 46 -2.665 -5.492 -6.809 1.00 0.69 C ATOM 741 O PRO A 46 -3.427 -6.011 -5.991 1.00 0.74 O ATOM 742 CB PRO A 46 -3.272 -5.438 -9.292 1.00 1.03 C ATOM 743 CG PRO A 46 -2.037 -4.988 -10.074 1.00 1.05 C ATOM 744 CD PRO A 46 -1.697 -3.607 -9.514 1.00 0.84 C ATOM 0 HA PRO A 46 -4.219 -4.374 -7.668 1.00 0.86 H new ATOM 0 HB2 PRO A 46 -3.258 -6.514 -9.117 1.00 1.03 H new ATOM 0 HB3 PRO A 46 -4.188 -5.216 -9.840 1.00 1.03 H new ATOM 0 HG2 PRO A 46 -1.209 -5.684 -9.939 1.00 1.05 H new ATOM 0 HG3 PRO A 46 -2.242 -4.941 -11.143 1.00 1.05 H new ATOM 0 HD2 PRO A 46 -0.619 -3.489 -9.402 1.00 0.84 H new ATOM 0 HD3 PRO A 46 -2.035 -2.821 -10.189 1.00 0.84 H new ATOM 752 N GLU A 47 -1.337 -5.611 -6.719 1.00 0.53 N ATOM 753 CA GLU A 47 -0.707 -6.420 -5.690 1.00 0.46 C ATOM 754 C GLU A 47 -0.933 -5.785 -4.315 1.00 0.37 C ATOM 755 O GLU A 47 -1.167 -6.480 -3.332 1.00 0.52 O ATOM 756 CB GLU A 47 0.767 -6.654 -6.030 1.00 0.51 C ATOM 757 CG GLU A 47 0.921 -7.187 -7.464 1.00 0.55 C ATOM 758 CD GLU A 47 2.223 -7.953 -7.656 1.00 1.74 C ATOM 759 OE1 GLU A 47 3.221 -7.283 -8.004 1.00 2.34 O ATOM 760 OE2 GLU A 47 2.172 -9.191 -7.485 1.00 3.17 O ATOM 0 H GLU A 47 -0.682 -5.153 -7.352 1.00 0.53 H new ATOM 0 HA GLU A 47 -1.167 -7.407 -5.651 1.00 0.46 H new ATOM 0 HB2 GLU A 47 1.322 -5.722 -5.923 1.00 0.51 H new ATOM 0 HB3 GLU A 47 1.199 -7.365 -5.325 1.00 0.51 H new ATOM 0 HG2 GLU A 47 0.080 -7.839 -7.700 1.00 0.55 H new ATOM 0 HG3 GLU A 47 0.885 -6.354 -8.165 1.00 0.55 H new ATOM 767 N LEU A 48 -0.926 -4.452 -4.244 1.00 0.35 N ATOM 768 CA LEU A 48 -1.277 -3.723 -3.037 1.00 0.47 C ATOM 769 C LEU A 48 -2.764 -3.916 -2.735 1.00 0.56 C ATOM 770 O LEU A 48 -3.122 -4.276 -1.615 1.00 0.58 O ATOM 771 CB LEU A 48 -0.877 -2.254 -3.212 1.00 0.73 C ATOM 772 CG LEU A 48 -0.813 -1.416 -1.928 1.00 0.88 C ATOM 773 CD1 LEU A 48 -2.148 -1.355 -1.187 1.00 2.72 C ATOM 774 CD2 LEU A 48 0.283 -1.894 -0.968 1.00 1.81 C ATOM 0 H LEU A 48 -0.675 -3.851 -5.029 1.00 0.35 H new ATOM 0 HA LEU A 48 -0.734 -4.105 -2.173 1.00 0.47 H new ATOM 0 HB2 LEU A 48 0.100 -2.219 -3.694 1.00 0.73 H new ATOM 0 HB3 LEU A 48 -1.586 -1.784 -3.894 1.00 0.73 H new ATOM 0 HG LEU A 48 -0.566 -0.409 -2.266 1.00 0.88 H new ATOM 0 HD11 LEU A 48 -2.038 -0.748 -0.288 1.00 2.72 H new ATOM 0 HD12 LEU A 48 -2.904 -0.910 -1.835 1.00 2.72 H new ATOM 0 HD13 LEU A 48 -2.456 -2.363 -0.909 1.00 2.72 H new ATOM 0 HD21 LEU A 48 0.285 -1.267 -0.076 1.00 1.81 H new ATOM 0 HD22 LEU A 48 0.092 -2.929 -0.684 1.00 1.81 H new ATOM 0 HD23 LEU A 48 1.253 -1.827 -1.461 1.00 1.81 H new ATOM 786 N ALA A 49 -3.635 -3.689 -3.724 1.00 0.67 N ATOM 787 CA ALA A 49 -5.078 -3.868 -3.573 1.00 0.83 C ATOM 788 C ALA A 49 -5.390 -5.229 -2.947 1.00 0.72 C ATOM 789 O ALA A 49 -6.099 -5.305 -1.942 1.00 0.73 O ATOM 790 CB ALA A 49 -5.779 -3.654 -4.923 1.00 1.04 C ATOM 0 H ALA A 49 -3.355 -3.375 -4.653 1.00 0.67 H new ATOM 0 HA ALA A 49 -5.469 -3.117 -2.887 1.00 0.83 H new ATOM 0 HB1 ALA A 49 -6.854 -3.789 -4.800 1.00 1.04 H new ATOM 0 HB2 ALA A 49 -5.579 -2.644 -5.281 1.00 1.04 H new ATOM 0 HB3 ALA A 49 -5.402 -4.377 -5.647 1.00 1.04 H new ATOM 796 N SER A 50 -4.809 -6.300 -3.493 1.00 0.68 N ATOM 797 CA SER A 50 -4.926 -7.624 -2.901 1.00 0.76 C ATOM 798 C SER A 50 -4.278 -7.675 -1.506 1.00 0.63 C ATOM 799 O SER A 50 -4.922 -8.118 -0.560 1.00 0.72 O ATOM 800 CB SER A 50 -4.394 -8.690 -3.867 1.00 0.98 C ATOM 801 OG SER A 50 -3.156 -8.309 -4.428 1.00 2.07 O ATOM 0 H SER A 50 -4.252 -6.270 -4.347 1.00 0.68 H new ATOM 0 HA SER A 50 -5.980 -7.850 -2.739 1.00 0.76 H new ATOM 0 HB2 SER A 50 -4.279 -9.636 -3.339 1.00 0.98 H new ATOM 0 HB3 SER A 50 -5.120 -8.856 -4.663 1.00 0.98 H new ATOM 0 HG SER A 50 -3.300 -7.594 -5.083 1.00 2.07 H new ATOM 807 N ALA A 51 -3.035 -7.203 -1.353 1.00 0.57 N ATOM 808 CA ALA A 51 -2.312 -7.217 -0.080 1.00 0.74 C ATOM 809 C ALA A 51 -3.108 -6.612 1.084 1.00 0.73 C ATOM 810 O ALA A 51 -3.160 -7.211 2.159 1.00 0.87 O ATOM 811 CB ALA A 51 -0.965 -6.506 -0.225 1.00 0.85 C ATOM 0 H ALA A 51 -2.499 -6.796 -2.120 1.00 0.57 H new ATOM 0 HA ALA A 51 -2.152 -8.266 0.168 1.00 0.74 H new ATOM 0 HB1 ALA A 51 -0.439 -6.525 0.730 1.00 0.85 H new ATOM 0 HB2 ALA A 51 -0.365 -7.014 -0.980 1.00 0.85 H new ATOM 0 HB3 ALA A 51 -1.130 -5.472 -0.528 1.00 0.85 H new ATOM 817 N LEU A 52 -3.694 -5.422 0.899 1.00 0.65 N ATOM 818 CA LEU A 52 -4.528 -4.775 1.915 1.00 0.71 C ATOM 819 C LEU A 52 -5.977 -5.290 1.888 1.00 0.68 C ATOM 820 O LEU A 52 -6.752 -5.055 2.826 1.00 0.97 O ATOM 821 CB LEU A 52 -4.522 -3.241 1.761 1.00 0.75 C ATOM 822 CG LEU A 52 -3.644 -2.440 2.744 1.00 1.15 C ATOM 823 CD1 LEU A 52 -3.399 -3.062 4.121 1.00 2.27 C ATOM 824 CD2 LEU A 52 -2.288 -2.100 2.166 1.00 1.73 C ATOM 0 H LEU A 52 -3.602 -4.882 0.039 1.00 0.65 H new ATOM 0 HA LEU A 52 -4.090 -5.035 2.879 1.00 0.71 H new ATOM 0 HB2 LEU A 52 -4.198 -3.004 0.748 1.00 0.75 H new ATOM 0 HB3 LEU A 52 -5.548 -2.887 1.858 1.00 0.75 H new ATOM 0 HG LEU A 52 -4.260 -1.554 2.896 1.00 1.15 H new ATOM 0 HD11 LEU A 52 -2.768 -2.399 4.713 1.00 2.27 H new ATOM 0 HD12 LEU A 52 -4.352 -3.206 4.630 1.00 2.27 H new ATOM 0 HD13 LEU A 52 -2.902 -4.025 4.002 1.00 2.27 H new ATOM 0 HD21 LEU A 52 -1.711 -1.536 2.899 1.00 1.73 H new ATOM 0 HD22 LEU A 52 -1.758 -3.019 1.916 1.00 1.73 H new ATOM 0 HD23 LEU A 52 -2.417 -1.499 1.266 1.00 1.73 H new ATOM 836 N GLY A 53 -6.389 -5.922 0.788 1.00 0.56 N ATOM 837 CA GLY A 53 -7.785 -6.232 0.545 1.00 0.59 C ATOM 838 C GLY A 53 -8.582 -4.929 0.475 1.00 0.59 C ATOM 839 O GLY A 53 -9.413 -4.661 1.344 1.00 0.82 O ATOM 0 H GLY A 53 -5.760 -6.230 0.046 1.00 0.56 H new ATOM 0 HA2 GLY A 53 -7.890 -6.788 -0.387 1.00 0.59 H new ATOM 0 HA3 GLY A 53 -8.173 -6.868 1.341 1.00 0.59 H new ATOM 843 N VAL A 54 -8.284 -4.103 -0.530 1.00 0.44 N ATOM 844 CA VAL A 54 -9.020 -2.889 -0.863 1.00 0.42 C ATOM 845 C VAL A 54 -9.063 -2.759 -2.381 1.00 0.39 C ATOM 846 O VAL A 54 -8.369 -3.489 -3.088 1.00 0.43 O ATOM 847 CB VAL A 54 -8.396 -1.630 -0.231 1.00 0.45 C ATOM 848 CG1 VAL A 54 -8.596 -1.607 1.283 1.00 0.64 C ATOM 849 CG2 VAL A 54 -6.911 -1.482 -0.582 1.00 0.49 C ATOM 0 H VAL A 54 -7.495 -4.270 -1.154 1.00 0.44 H new ATOM 0 HA VAL A 54 -10.027 -2.969 -0.455 1.00 0.42 H new ATOM 0 HB VAL A 54 -8.920 -0.775 -0.658 1.00 0.45 H new ATOM 0 HG11 VAL A 54 -8.144 -0.705 1.696 1.00 0.64 H new ATOM 0 HG12 VAL A 54 -9.662 -1.614 1.509 1.00 0.64 H new ATOM 0 HG13 VAL A 54 -8.125 -2.485 1.726 1.00 0.64 H new ATOM 0 HG21 VAL A 54 -6.515 -0.581 -0.114 1.00 0.49 H new ATOM 0 HG22 VAL A 54 -6.363 -2.351 -0.218 1.00 0.49 H new ATOM 0 HG23 VAL A 54 -6.798 -1.409 -1.664 1.00 0.49 H new ATOM 859 N SER A 55 -9.880 -1.838 -2.882 1.00 0.41 N ATOM 860 CA SER A 55 -10.106 -1.644 -4.296 1.00 0.47 C ATOM 861 C SER A 55 -9.109 -0.625 -4.880 1.00 0.44 C ATOM 862 O SER A 55 -8.602 0.263 -4.193 1.00 0.39 O ATOM 863 CB SER A 55 -11.571 -1.225 -4.432 1.00 0.62 C ATOM 864 OG SER A 55 -11.815 -0.139 -3.550 1.00 0.68 O ATOM 0 H SER A 55 -10.412 -1.195 -2.296 1.00 0.41 H new ATOM 0 HA SER A 55 -9.931 -2.551 -4.874 1.00 0.47 H new ATOM 0 HB2 SER A 55 -11.787 -0.934 -5.460 1.00 0.62 H new ATOM 0 HB3 SER A 55 -12.228 -2.062 -4.193 1.00 0.62 H new ATOM 0 HG SER A 55 -11.907 0.688 -4.067 1.00 0.68 H new ATOM 870 N VAL A 56 -8.781 -0.776 -6.163 1.00 0.54 N ATOM 871 CA VAL A 56 -7.806 0.062 -6.859 1.00 0.52 C ATOM 872 C VAL A 56 -8.284 1.516 -6.943 1.00 0.51 C ATOM 873 O VAL A 56 -7.511 2.441 -6.692 1.00 0.54 O ATOM 874 CB VAL A 56 -7.537 -0.556 -8.240 1.00 0.60 C ATOM 875 CG1 VAL A 56 -6.822 0.439 -9.154 1.00 0.64 C ATOM 876 CG2 VAL A 56 -6.727 -1.854 -8.098 1.00 0.70 C ATOM 0 H VAL A 56 -9.192 -1.496 -6.757 1.00 0.54 H new ATOM 0 HA VAL A 56 -6.869 0.093 -6.303 1.00 0.52 H new ATOM 0 HB VAL A 56 -8.495 -0.799 -8.699 1.00 0.60 H new ATOM 0 HG11 VAL A 56 -6.643 -0.023 -10.125 1.00 0.64 H new ATOM 0 HG12 VAL A 56 -7.443 1.326 -9.283 1.00 0.64 H new ATOM 0 HG13 VAL A 56 -5.870 0.724 -8.707 1.00 0.64 H new ATOM 0 HG21 VAL A 56 -6.545 -2.279 -9.085 1.00 0.70 H new ATOM 0 HG22 VAL A 56 -5.774 -1.637 -7.615 1.00 0.70 H new ATOM 0 HG23 VAL A 56 -7.286 -2.568 -7.493 1.00 0.70 H new ATOM 886 N ASP A 57 -9.558 1.730 -7.269 1.00 0.55 N ATOM 887 CA ASP A 57 -10.222 3.027 -7.144 1.00 0.57 C ATOM 888 C ASP A 57 -9.898 3.682 -5.798 1.00 0.48 C ATOM 889 O ASP A 57 -9.560 4.869 -5.753 1.00 0.56 O ATOM 890 CB ASP A 57 -11.738 2.841 -7.289 1.00 0.67 C ATOM 891 CG ASP A 57 -12.193 1.589 -6.554 1.00 1.72 C ATOM 892 OD1 ASP A 57 -12.429 1.686 -5.330 1.00 3.01 O ATOM 893 OD2 ASP A 57 -12.127 0.524 -7.204 1.00 2.57 O ATOM 0 H ASP A 57 -10.167 0.997 -7.633 1.00 0.55 H new ATOM 0 HA ASP A 57 -9.857 3.683 -7.934 1.00 0.57 H new ATOM 0 HB2 ASP A 57 -12.257 3.713 -6.891 1.00 0.67 H new ATOM 0 HB3 ASP A 57 -12.002 2.767 -8.344 1.00 0.67 H new ATOM 898 N TRP A 58 -9.970 2.914 -4.710 1.00 0.42 N ATOM 899 CA TRP A 58 -9.654 3.415 -3.384 1.00 0.39 C ATOM 900 C TRP A 58 -8.155 3.680 -3.259 1.00 0.43 C ATOM 901 O TRP A 58 -7.746 4.699 -2.725 1.00 0.53 O ATOM 902 CB TRP A 58 -10.182 2.478 -2.297 1.00 0.41 C ATOM 903 CG TRP A 58 -10.101 3.040 -0.912 1.00 0.43 C ATOM 904 CD1 TRP A 58 -11.006 3.871 -0.346 1.00 0.55 C ATOM 905 CD2 TRP A 58 -9.052 2.851 0.084 1.00 0.43 C ATOM 906 NE1 TRP A 58 -10.588 4.214 0.917 1.00 0.61 N ATOM 907 CE2 TRP A 58 -9.413 3.575 1.259 1.00 0.55 C ATOM 908 CE3 TRP A 58 -7.821 2.156 0.110 1.00 0.44 C ATOM 909 CZ2 TRP A 58 -8.627 3.558 2.420 1.00 0.66 C ATOM 910 CZ3 TRP A 58 -7.001 2.175 1.254 1.00 0.57 C ATOM 911 CH2 TRP A 58 -7.429 2.824 2.423 1.00 0.66 C ATOM 0 H TRP A 58 -10.248 1.933 -4.729 1.00 0.42 H new ATOM 0 HA TRP A 58 -10.163 4.368 -3.238 1.00 0.39 H new ATOM 0 HB2 TRP A 58 -11.221 2.232 -2.517 1.00 0.41 H new ATOM 0 HB3 TRP A 58 -9.620 1.545 -2.332 1.00 0.41 H new ATOM 0 HD1 TRP A 58 -11.917 4.212 -0.815 1.00 0.55 H new ATOM 0 HE1 TRP A 58 -11.085 4.862 1.528 1.00 0.61 H new ATOM 0 HE3 TRP A 58 -7.505 1.602 -0.761 1.00 0.44 H new ATOM 0 HZ2 TRP A 58 -8.938 4.102 3.300 1.00 0.66 H new ATOM 0 HZ3 TRP A 58 -6.037 1.688 1.232 1.00 0.57 H new ATOM 0 HH2 TRP A 58 -6.838 2.759 3.324 1.00 0.66 H new ATOM 922 N LEU A 59 -7.292 2.814 -3.774 1.00 0.46 N ATOM 923 CA LEU A 59 -5.868 3.136 -3.795 1.00 0.57 C ATOM 924 C LEU A 59 -5.582 4.478 -4.488 1.00 0.66 C ATOM 925 O LEU A 59 -4.784 5.281 -4.002 1.00 0.82 O ATOM 926 CB LEU A 59 -5.104 1.978 -4.441 1.00 0.69 C ATOM 927 CG LEU A 59 -4.728 0.940 -3.383 1.00 0.84 C ATOM 928 CD1 LEU A 59 -4.288 -0.346 -4.086 1.00 1.20 C ATOM 929 CD2 LEU A 59 -3.633 1.470 -2.437 1.00 1.05 C ATOM 0 H LEU A 59 -7.540 1.908 -4.172 1.00 0.46 H new ATOM 0 HA LEU A 59 -5.521 3.261 -2.769 1.00 0.57 H new ATOM 0 HB2 LEU A 59 -5.717 1.515 -5.214 1.00 0.69 H new ATOM 0 HB3 LEU A 59 -4.205 2.353 -4.929 1.00 0.69 H new ATOM 0 HG LEU A 59 -5.598 0.729 -2.761 1.00 0.84 H new ATOM 0 HD11 LEU A 59 -4.017 -1.094 -3.341 1.00 1.20 H new ATOM 0 HD12 LEU A 59 -5.106 -0.724 -4.699 1.00 1.20 H new ATOM 0 HD13 LEU A 59 -3.426 -0.137 -4.720 1.00 1.20 H new ATOM 0 HD21 LEU A 59 -3.390 0.707 -1.698 1.00 1.05 H new ATOM 0 HD22 LEU A 59 -2.741 1.714 -3.014 1.00 1.05 H new ATOM 0 HD23 LEU A 59 -3.993 2.365 -1.930 1.00 1.05 H new ATOM 941 N LEU A 60 -6.251 4.736 -5.612 1.00 0.69 N ATOM 942 CA LEU A 60 -6.137 5.980 -6.361 1.00 0.82 C ATOM 943 C LEU A 60 -6.645 7.171 -5.542 1.00 0.91 C ATOM 944 O LEU A 60 -5.881 8.102 -5.248 1.00 1.08 O ATOM 945 CB LEU A 60 -6.923 5.834 -7.674 1.00 0.82 C ATOM 946 CG LEU A 60 -6.131 5.233 -8.848 1.00 1.07 C ATOM 947 CD1 LEU A 60 -5.599 6.358 -9.741 1.00 2.22 C ATOM 948 CD2 LEU A 60 -4.995 4.291 -8.461 1.00 1.61 C ATOM 0 H LEU A 60 -6.899 4.070 -6.033 1.00 0.69 H new ATOM 0 HA LEU A 60 -5.088 6.176 -6.583 1.00 0.82 H new ATOM 0 HB2 LEU A 60 -7.797 5.209 -7.488 1.00 0.82 H new ATOM 0 HB3 LEU A 60 -7.291 6.816 -7.970 1.00 0.82 H new ATOM 0 HG LEU A 60 -6.844 4.606 -9.384 1.00 1.07 H new ATOM 0 HD11 LEU A 60 -5.038 5.929 -10.572 1.00 2.22 H new ATOM 0 HD12 LEU A 60 -6.435 6.940 -10.129 1.00 2.22 H new ATOM 0 HD13 LEU A 60 -4.945 7.007 -9.158 1.00 2.22 H new ATOM 0 HD21 LEU A 60 -4.503 3.924 -9.362 1.00 1.61 H new ATOM 0 HD22 LEU A 60 -4.272 4.826 -7.845 1.00 1.61 H new ATOM 0 HD23 LEU A 60 -5.397 3.448 -7.899 1.00 1.61 H new ATOM 960 N ASN A 61 -7.945 7.151 -5.225 1.00 0.85 N ATOM 961 CA ASN A 61 -8.643 8.235 -4.545 1.00 0.94 C ATOM 962 C ASN A 61 -8.431 8.093 -3.048 1.00 1.08 C ATOM 963 O ASN A 61 -7.763 8.920 -2.435 1.00 1.98 O ATOM 964 CB ASN A 61 -10.143 8.232 -4.876 1.00 1.51 C ATOM 965 CG ASN A 61 -10.413 8.808 -6.259 1.00 1.76 C ATOM 966 OD1 ASN A 61 -10.726 9.986 -6.395 1.00 2.54 O ATOM 967 ND2 ASN A 61 -10.277 7.992 -7.300 1.00 1.76 N ATOM 0 H ASN A 61 -8.550 6.359 -5.442 1.00 0.85 H new ATOM 0 HA ASN A 61 -8.237 9.186 -4.889 1.00 0.94 H new ATOM 0 HB2 ASN A 61 -10.525 7.213 -4.825 1.00 1.51 H new ATOM 0 HB3 ASN A 61 -10.682 8.813 -4.128 1.00 1.51 H new ATOM 0 HD21 ASN A 61 -10.434 8.341 -8.245 1.00 1.76 H new ATOM 0 HD22 ASN A 61 -10.015 7.017 -7.153 1.00 1.76 H new ATOM 974 N GLY A 62 -8.953 7.015 -2.468 1.00 0.80 N ATOM 975 CA GLY A 62 -8.721 6.664 -1.081 1.00 1.51 C ATOM 976 C GLY A 62 -9.574 7.502 -0.156 1.00 1.30 C ATOM 977 O GLY A 62 -9.109 8.480 0.431 1.00 2.36 O ATOM 0 H GLY A 62 -9.556 6.356 -2.960 1.00 0.80 H new ATOM 0 HA2 GLY A 62 -8.943 5.608 -0.928 1.00 1.51 H new ATOM 0 HA3 GLY A 62 -7.668 6.807 -0.838 1.00 1.51 H new