USER MOD reduce.3.24.130724 H: found=0, std=0, add=656, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 656 hydrogens (27 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 17 SER OG : rot 24:sc= 1.79 USER MOD Set 1.2: A 48 THR OG1 : rot -28:sc= 1.15 USER MOD Single : A 1 MET CE :methyl -163:sc= -0.0766 (180deg=-0.448) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -69:sc= 0.682 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0131 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -107:sc= 1.14 USER MOD Single : A 40 TYR OH : rot -154:sc= 0.363 USER MOD Single : A 46 MET CE :methyl -157:sc= -0.254 (180deg=-0.945) USER MOD Single : A 54 SER OG : rot 86:sc= 1.23 USER MOD Single : A 56 TYR OH : rot 180:sc= -0.537 USER MOD Single : A 59 SER OG : rot 24:sc= 0.907 USER MOD Single : A 70 THR OG1 : rot -168:sc= -0.215 USER MOD Single : A 79 ASN : amide:sc= -0.29 K(o=-0.29,f=-11!) USER MOD Single : A 87 PSR O33 : rot -120:sc= 0.147 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.626 8.859 5.753 1.00 3.26 N ATOM 2 CA MET A 1 18.571 9.602 5.099 1.00 3.05 C ATOM 3 C MET A 1 18.312 9.028 3.729 1.00 2.56 C ATOM 4 O MET A 1 19.124 9.170 2.819 1.00 2.94 O ATOM 5 CB MET A 1 18.910 11.095 4.985 1.00 3.74 C ATOM 6 CG MET A 1 17.776 11.927 4.384 1.00 4.31 C ATOM 7 SD MET A 1 18.204 13.667 4.151 1.00 5.28 S ATOM 8 CE MET A 1 18.590 14.162 5.831 1.00 5.97 C ATOM 0 H1 MET A 1 19.799 9.260 6.697 1.00 3.26 H new ATOM 0 H2 MET A 1 19.342 7.863 5.847 1.00 3.26 H new ATOM 0 H3 MET A 1 20.496 8.919 5.186 1.00 3.26 H new ATOM 0 HA MET A 1 17.674 9.512 5.711 1.00 3.05 H new ATOM 0 HB2 MET A 1 19.151 11.483 5.975 1.00 3.74 H new ATOM 0 HB3 MET A 1 19.803 11.212 4.371 1.00 3.74 H new ATOM 0 HG2 MET A 1 17.492 11.499 3.423 1.00 4.31 H new ATOM 0 HG3 MET A 1 16.903 11.860 5.033 1.00 4.31 H new ATOM 0 HE1 MET A 1 18.576 15.250 5.902 1.00 5.97 H new ATOM 0 HE2 MET A 1 17.849 13.744 6.513 1.00 5.97 H new ATOM 0 HE3 MET A 1 19.580 13.793 6.101 1.00 5.97 H new ATOM 20 N ALA A 2 17.210 8.366 3.605 1.00 2.10 N ATOM 21 CA ALA A 2 16.761 7.807 2.365 1.00 1.73 C ATOM 22 C ALA A 2 15.359 8.307 2.149 1.00 1.51 C ATOM 23 O ALA A 2 14.582 8.350 3.109 1.00 1.50 O ATOM 24 CB ALA A 2 16.784 6.284 2.433 1.00 1.60 C ATOM 0 H ALA A 2 16.575 8.192 4.384 1.00 2.10 H new ATOM 0 HA ALA A 2 17.410 8.104 1.541 1.00 1.73 H new ATOM 0 HB1 ALA A 2 16.440 5.872 1.484 1.00 1.60 H new ATOM 0 HB2 ALA A 2 17.801 5.944 2.629 1.00 1.60 H new ATOM 0 HB3 ALA A 2 16.127 5.946 3.234 1.00 1.60 H new ATOM 30 N THR A 3 15.038 8.721 0.951 1.00 1.47 N ATOM 31 CA THR A 3 13.730 9.259 0.672 1.00 1.37 C ATOM 32 C THR A 3 12.681 8.128 0.696 1.00 1.07 C ATOM 33 O THR A 3 12.652 7.234 -0.167 1.00 1.10 O ATOM 34 CB THR A 3 13.729 10.071 -0.677 1.00 1.63 C ATOM 35 OG1 THR A 3 12.444 10.663 -0.929 1.00 2.22 O ATOM 36 CG2 THR A 3 14.161 9.226 -1.882 1.00 2.02 C ATOM 0 H THR A 3 15.667 8.696 0.149 1.00 1.47 H new ATOM 0 HA THR A 3 13.457 9.970 1.452 1.00 1.37 H new ATOM 0 HB THR A 3 14.468 10.862 -0.551 1.00 1.63 H new ATOM 0 HG1 THR A 3 12.473 11.162 -1.772 1.00 2.22 H new ATOM 0 HG21 THR A 3 14.141 9.840 -2.783 1.00 2.02 H new ATOM 0 HG22 THR A 3 15.172 8.852 -1.720 1.00 2.02 H new ATOM 0 HG23 THR A 3 13.478 8.385 -2.000 1.00 2.02 H new ATOM 44 N LEU A 4 11.895 8.127 1.750 1.00 0.91 N ATOM 45 CA LEU A 4 10.890 7.119 1.959 1.00 0.65 C ATOM 46 C LEU A 4 9.508 7.695 1.708 1.00 0.63 C ATOM 47 O LEU A 4 9.342 8.920 1.585 1.00 0.84 O ATOM 48 CB LEU A 4 10.985 6.552 3.383 1.00 0.62 C ATOM 49 CG LEU A 4 12.329 5.916 3.772 1.00 0.65 C ATOM 50 CD1 LEU A 4 12.270 5.371 5.185 1.00 0.80 C ATOM 51 CD2 LEU A 4 12.723 4.821 2.794 1.00 0.51 C ATOM 0 H LEU A 4 11.939 8.831 2.487 1.00 0.91 H new ATOM 0 HA LEU A 4 11.061 6.306 1.254 1.00 0.65 H new ATOM 0 HB2 LEU A 4 10.770 7.356 4.087 1.00 0.62 H new ATOM 0 HB3 LEU A 4 10.203 5.803 3.506 1.00 0.62 H new ATOM 0 HG LEU A 4 13.092 6.693 3.730 1.00 0.65 H new ATOM 0 HD11 LEU A 4 13.230 4.924 5.443 1.00 0.80 H new ATOM 0 HD12 LEU A 4 12.049 6.182 5.879 1.00 0.80 H new ATOM 0 HD13 LEU A 4 11.489 4.614 5.251 1.00 0.80 H new ATOM 0 HD21 LEU A 4 13.678 4.390 3.095 1.00 0.51 H new ATOM 0 HD22 LEU A 4 11.959 4.044 2.791 1.00 0.51 H new ATOM 0 HD23 LEU A 4 12.815 5.243 1.793 1.00 0.51 H new ATOM 63 N LEU A 5 8.530 6.840 1.648 1.00 0.44 N ATOM 64 CA LEU A 5 7.181 7.240 1.360 1.00 0.40 C ATOM 65 C LEU A 5 6.488 7.736 2.606 1.00 0.35 C ATOM 66 O LEU A 5 6.610 7.133 3.684 1.00 0.41 O ATOM 67 CB LEU A 5 6.403 6.074 0.764 1.00 0.41 C ATOM 68 CG LEU A 5 6.958 5.501 -0.523 1.00 0.59 C ATOM 69 CD1 LEU A 5 6.110 4.336 -0.999 1.00 0.72 C ATOM 70 CD2 LEU A 5 7.022 6.579 -1.571 1.00 0.81 C ATOM 0 H LEU A 5 8.645 5.838 1.798 1.00 0.44 H new ATOM 0 HA LEU A 5 7.216 8.055 0.637 1.00 0.40 H new ATOM 0 HB2 LEU A 5 6.357 5.276 1.505 1.00 0.41 H new ATOM 0 HB3 LEU A 5 5.379 6.400 0.583 1.00 0.41 H new ATOM 0 HG LEU A 5 7.966 5.128 -0.340 1.00 0.59 H new ATOM 0 HD11 LEU A 5 6.525 3.938 -1.925 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.105 3.555 -0.239 1.00 0.72 H new ATOM 0 HD13 LEU A 5 5.090 4.677 -1.176 1.00 0.72 H new ATOM 0 HD21 LEU A 5 7.422 6.164 -2.496 1.00 0.81 H new ATOM 0 HD22 LEU A 5 6.021 6.971 -1.752 1.00 0.81 H new ATOM 0 HD23 LEU A 5 7.670 7.385 -1.225 1.00 0.81 H new ATOM 82 N THR A 6 5.787 8.826 2.477 1.00 0.37 N ATOM 83 CA THR A 6 5.047 9.369 3.578 1.00 0.42 C ATOM 84 C THR A 6 3.568 9.038 3.416 1.00 0.35 C ATOM 85 O THR A 6 3.188 8.351 2.444 1.00 0.34 O ATOM 86 CB THR A 6 5.223 10.901 3.669 1.00 0.59 C ATOM 87 OG1 THR A 6 4.781 11.528 2.446 1.00 0.65 O ATOM 88 CG2 THR A 6 6.666 11.271 3.929 1.00 0.72 C ATOM 0 H THR A 6 5.713 9.360 1.611 1.00 0.37 H new ATOM 0 HA THR A 6 5.430 8.923 4.496 1.00 0.42 H new ATOM 0 HB THR A 6 4.617 11.256 4.502 1.00 0.59 H new ATOM 0 HG1 THR A 6 5.398 11.299 1.720 1.00 0.65 H new ATOM 0 HG21 THR A 6 6.759 12.355 3.988 1.00 0.72 H new ATOM 0 HG22 THR A 6 6.992 10.827 4.870 1.00 0.72 H new ATOM 0 HG23 THR A 6 7.289 10.897 3.117 1.00 0.72 H new ATOM 96 N THR A 7 2.743 9.528 4.334 1.00 0.40 N ATOM 97 CA THR A 7 1.299 9.412 4.247 1.00 0.43 C ATOM 98 C THR A 7 0.830 10.021 2.917 1.00 0.41 C ATOM 99 O THR A 7 -0.014 9.472 2.232 1.00 0.43 O ATOM 100 CB THR A 7 0.660 10.171 5.421 1.00 0.58 C ATOM 101 OG1 THR A 7 1.330 9.790 6.632 1.00 0.69 O ATOM 102 CG2 THR A 7 -0.822 9.828 5.548 1.00 0.66 C ATOM 0 H THR A 7 3.065 10.021 5.167 1.00 0.40 H new ATOM 0 HA THR A 7 1.003 8.364 4.292 1.00 0.43 H new ATOM 0 HB THR A 7 0.756 11.242 5.243 1.00 0.58 H new ATOM 0 HG1 THR A 7 0.933 10.268 7.390 1.00 0.69 H new ATOM 0 HG21 THR A 7 -1.252 10.377 6.386 1.00 0.66 H new ATOM 0 HG22 THR A 7 -1.339 10.104 4.629 1.00 0.66 H new ATOM 0 HG23 THR A 7 -0.934 8.758 5.720 1.00 0.66 H new ATOM 110 N ASP A 8 1.440 11.150 2.568 1.00 0.44 N ATOM 111 CA ASP A 8 1.160 11.895 1.331 1.00 0.51 C ATOM 112 C ASP A 8 1.367 11.022 0.088 1.00 0.47 C ATOM 113 O ASP A 8 0.511 10.969 -0.812 1.00 0.52 O ATOM 114 CB ASP A 8 2.093 13.100 1.271 1.00 0.63 C ATOM 115 CG ASP A 8 1.975 13.904 0.012 1.00 1.46 C ATOM 116 OD1 ASP A 8 1.113 14.791 -0.058 1.00 1.63 O ATOM 117 OD2 ASP A 8 2.716 13.630 -0.949 1.00 2.38 O ATOM 0 H ASP A 8 2.159 11.587 3.145 1.00 0.44 H new ATOM 0 HA ASP A 8 0.117 12.213 1.341 1.00 0.51 H new ATOM 0 HB2 ASP A 8 1.888 13.748 2.123 1.00 0.63 H new ATOM 0 HB3 ASP A 8 3.122 12.755 1.374 1.00 0.63 H new ATOM 122 N ASP A 9 2.487 10.320 0.067 1.00 0.45 N ATOM 123 CA ASP A 9 2.855 9.441 -1.055 1.00 0.49 C ATOM 124 C ASP A 9 1.913 8.261 -1.121 1.00 0.47 C ATOM 125 O ASP A 9 1.324 7.959 -2.160 1.00 0.56 O ATOM 126 CB ASP A 9 4.279 8.873 -0.883 1.00 0.60 C ATOM 127 CG ASP A 9 5.383 9.894 -0.868 1.00 1.11 C ATOM 128 OD1 ASP A 9 5.657 10.474 0.212 1.00 2.00 O ATOM 129 OD2 ASP A 9 6.030 10.108 -1.903 1.00 1.08 O ATOM 0 H ASP A 9 3.173 10.336 0.821 1.00 0.45 H new ATOM 0 HA ASP A 9 2.801 10.044 -1.962 1.00 0.49 H new ATOM 0 HB2 ASP A 9 4.317 8.308 0.049 1.00 0.60 H new ATOM 0 HB3 ASP A 9 4.471 8.167 -1.691 1.00 0.60 H new ATOM 134 N LEU A 10 1.766 7.609 0.010 1.00 0.42 N ATOM 135 CA LEU A 10 0.979 6.403 0.128 1.00 0.44 C ATOM 136 C LEU A 10 -0.519 6.677 -0.096 1.00 0.42 C ATOM 137 O LEU A 10 -1.257 5.786 -0.501 1.00 0.50 O ATOM 138 CB LEU A 10 1.222 5.770 1.503 1.00 0.45 C ATOM 139 CG LEU A 10 0.612 4.390 1.741 1.00 0.48 C ATOM 140 CD1 LEU A 10 1.270 3.342 0.853 1.00 0.66 C ATOM 141 CD2 LEU A 10 0.717 4.004 3.200 1.00 0.80 C ATOM 0 H LEU A 10 2.196 7.906 0.886 1.00 0.42 H new ATOM 0 HA LEU A 10 1.293 5.707 -0.650 1.00 0.44 H new ATOM 0 HB2 LEU A 10 2.298 5.698 1.659 1.00 0.45 H new ATOM 0 HB3 LEU A 10 0.835 6.449 2.263 1.00 0.45 H new ATOM 0 HG LEU A 10 -0.444 4.437 1.476 1.00 0.48 H new ATOM 0 HD11 LEU A 10 0.817 2.369 1.042 1.00 0.66 H new ATOM 0 HD12 LEU A 10 1.128 3.611 -0.194 1.00 0.66 H new ATOM 0 HD13 LEU A 10 2.336 3.295 1.074 1.00 0.66 H new ATOM 0 HD21 LEU A 10 0.277 3.018 3.348 1.00 0.80 H new ATOM 0 HD22 LEU A 10 1.766 3.981 3.496 1.00 0.80 H new ATOM 0 HD23 LEU A 10 0.184 4.734 3.809 1.00 0.80 H new ATOM 153 N ARG A 11 -0.946 7.915 0.166 1.00 0.40 N ATOM 154 CA ARG A 11 -2.342 8.328 0.009 1.00 0.41 C ATOM 155 C ARG A 11 -2.827 8.016 -1.394 1.00 0.40 C ATOM 156 O ARG A 11 -3.804 7.271 -1.576 1.00 0.42 O ATOM 157 CB ARG A 11 -2.516 9.826 0.298 1.00 0.48 C ATOM 158 CG ARG A 11 -3.844 10.164 0.959 1.00 0.58 C ATOM 159 CD ARG A 11 -4.037 11.662 1.134 1.00 0.72 C ATOM 160 NE ARG A 11 -4.463 12.312 -0.108 1.00 1.24 N ATOM 161 CZ ARG A 11 -4.261 13.597 -0.428 1.00 1.74 C ATOM 162 NH1 ARG A 11 -3.473 14.366 0.323 1.00 2.01 N ATOM 163 NH2 ARG A 11 -4.852 14.111 -1.502 1.00 2.57 N ATOM 0 H ARG A 11 -0.332 8.660 0.494 1.00 0.40 H new ATOM 0 HA ARG A 11 -2.938 7.769 0.730 1.00 0.41 H new ATOM 0 HB2 ARG A 11 -1.703 10.161 0.942 1.00 0.48 H new ATOM 0 HB3 ARG A 11 -2.432 10.381 -0.636 1.00 0.48 H new ATOM 0 HG2 ARG A 11 -4.659 9.763 0.357 1.00 0.58 H new ATOM 0 HG3 ARG A 11 -3.897 9.677 1.933 1.00 0.58 H new ATOM 0 HD2 ARG A 11 -4.780 11.843 1.911 1.00 0.72 H new ATOM 0 HD3 ARG A 11 -3.104 12.110 1.475 1.00 0.72 H new ATOM 0 HE ARG A 11 -4.957 11.735 -0.789 1.00 1.24 H new ATOM 0 HH11 ARG A 11 -3.018 13.977 1.149 1.00 2.01 H new ATOM 0 HH12 ARG A 11 -3.325 15.343 0.072 1.00 2.01 H new ATOM 0 HH21 ARG A 11 -5.457 13.527 -2.080 1.00 2.57 H new ATOM 0 HH22 ARG A 11 -4.700 15.089 -1.749 1.00 2.57 H new ATOM 177 N ARG A 12 -2.136 8.579 -2.394 1.00 0.43 N ATOM 178 CA ARG A 12 -2.475 8.307 -3.779 1.00 0.49 C ATOM 179 C ARG A 12 -2.295 6.848 -4.112 1.00 0.49 C ATOM 180 O ARG A 12 -3.051 6.323 -4.864 1.00 0.59 O ATOM 181 CB ARG A 12 -1.717 9.169 -4.810 1.00 0.64 C ATOM 182 CG ARG A 12 -0.216 8.986 -4.833 1.00 0.85 C ATOM 183 CD ARG A 12 0.391 9.553 -6.108 1.00 1.00 C ATOM 184 NE ARG A 12 0.040 8.760 -7.314 1.00 1.77 N ATOM 185 CZ ARG A 12 0.812 8.681 -8.416 1.00 2.43 C ATOM 186 NH1 ARG A 12 1.826 9.533 -8.584 1.00 2.51 N ATOM 187 NH2 ARG A 12 0.530 7.798 -9.371 1.00 3.48 N ATOM 0 H ARG A 12 -1.350 9.216 -2.263 1.00 0.43 H new ATOM 0 HA ARG A 12 -3.526 8.583 -3.860 1.00 0.49 H new ATOM 0 HB2 ARG A 12 -2.108 8.945 -5.802 1.00 0.64 H new ATOM 0 HB3 ARG A 12 -1.935 10.218 -4.611 1.00 0.64 H new ATOM 0 HG2 ARG A 12 0.226 9.479 -3.967 1.00 0.85 H new ATOM 0 HG3 ARG A 12 0.024 7.926 -4.753 1.00 0.85 H new ATOM 0 HD2 ARG A 12 0.050 10.580 -6.242 1.00 1.00 H new ATOM 0 HD3 ARG A 12 1.476 9.588 -6.005 1.00 1.00 H new ATOM 0 HE ARG A 12 -0.839 8.243 -7.308 1.00 1.77 H new ATOM 0 HH11 ARG A 12 2.017 10.244 -7.878 1.00 2.51 H new ATOM 0 HH12 ARG A 12 2.410 9.473 -9.418 1.00 2.51 H new ATOM 0 HH21 ARG A 12 -0.273 7.177 -9.271 1.00 3.48 H new ATOM 0 HH22 ARG A 12 1.117 7.742 -10.203 1.00 3.48 H new ATOM 201 N ALA A 13 -1.313 6.192 -3.484 1.00 0.50 N ATOM 202 CA ALA A 13 -0.986 4.796 -3.791 1.00 0.59 C ATOM 203 C ALA A 13 -2.162 3.880 -3.493 1.00 0.55 C ATOM 204 O ALA A 13 -2.476 2.988 -4.281 1.00 0.65 O ATOM 205 CB ALA A 13 0.243 4.357 -3.027 1.00 0.70 C ATOM 0 H ALA A 13 -0.729 6.607 -2.758 1.00 0.50 H new ATOM 0 HA ALA A 13 -0.771 4.727 -4.857 1.00 0.59 H new ATOM 0 HB1 ALA A 13 0.470 3.318 -3.268 1.00 0.70 H new ATOM 0 HB2 ALA A 13 1.088 4.987 -3.305 1.00 0.70 H new ATOM 0 HB3 ALA A 13 0.058 4.449 -1.957 1.00 0.70 H new ATOM 211 N LEU A 14 -2.822 4.124 -2.380 1.00 0.47 N ATOM 212 CA LEU A 14 -4.034 3.402 -2.055 1.00 0.48 C ATOM 213 C LEU A 14 -5.117 3.754 -3.070 1.00 0.53 C ATOM 214 O LEU A 14 -5.748 2.866 -3.681 1.00 0.70 O ATOM 215 CB LEU A 14 -4.515 3.729 -0.624 1.00 0.48 C ATOM 216 CG LEU A 14 -3.916 2.910 0.550 1.00 0.56 C ATOM 217 CD1 LEU A 14 -4.340 1.458 0.468 1.00 0.52 C ATOM 218 CD2 LEU A 14 -2.407 3.002 0.594 1.00 0.92 C ATOM 0 H LEU A 14 -2.540 4.816 -1.686 1.00 0.47 H new ATOM 0 HA LEU A 14 -3.825 2.333 -2.096 1.00 0.48 H new ATOM 0 HB2 LEU A 14 -4.310 4.783 -0.435 1.00 0.48 H new ATOM 0 HB3 LEU A 14 -5.598 3.606 -0.599 1.00 0.48 H new ATOM 0 HG LEU A 14 -4.306 3.345 1.470 1.00 0.56 H new ATOM 0 HD11 LEU A 14 -3.907 0.905 1.302 1.00 0.52 H new ATOM 0 HD12 LEU A 14 -5.427 1.393 0.515 1.00 0.52 H new ATOM 0 HD13 LEU A 14 -3.991 1.030 -0.472 1.00 0.52 H new ATOM 0 HD21 LEU A 14 -2.031 2.414 1.431 1.00 0.92 H new ATOM 0 HD22 LEU A 14 -1.992 2.616 -0.337 1.00 0.92 H new ATOM 0 HD23 LEU A 14 -2.109 4.043 0.719 1.00 0.92 H new ATOM 230 N VAL A 15 -5.306 5.050 -3.274 1.00 0.49 N ATOM 231 CA VAL A 15 -6.305 5.561 -4.197 1.00 0.60 C ATOM 232 C VAL A 15 -6.090 5.148 -5.694 1.00 0.66 C ATOM 233 O VAL A 15 -7.060 5.074 -6.471 1.00 0.87 O ATOM 234 CB VAL A 15 -6.624 7.081 -3.973 1.00 0.64 C ATOM 235 CG1 VAL A 15 -7.533 7.649 -5.047 1.00 0.88 C ATOM 236 CG2 VAL A 15 -7.313 7.236 -2.641 1.00 0.84 C ATOM 0 H VAL A 15 -4.769 5.777 -2.802 1.00 0.49 H new ATOM 0 HA VAL A 15 -7.225 5.038 -3.935 1.00 0.60 H new ATOM 0 HB VAL A 15 -5.680 7.625 -4.009 1.00 0.64 H new ATOM 0 HG11 VAL A 15 -7.722 8.703 -4.844 1.00 0.88 H new ATOM 0 HG12 VAL A 15 -7.054 7.547 -6.021 1.00 0.88 H new ATOM 0 HG13 VAL A 15 -8.478 7.105 -5.049 1.00 0.88 H new ATOM 0 HG21 VAL A 15 -7.542 8.288 -2.470 1.00 0.84 H new ATOM 0 HG22 VAL A 15 -8.238 6.659 -2.640 1.00 0.84 H new ATOM 0 HG23 VAL A 15 -6.658 6.874 -1.848 1.00 0.84 H new ATOM 246 N GLU A 16 -4.844 4.810 -6.071 1.00 0.64 N ATOM 247 CA GLU A 16 -4.532 4.315 -7.423 1.00 0.77 C ATOM 248 C GLU A 16 -5.389 3.091 -7.687 1.00 0.70 C ATOM 249 O GLU A 16 -6.082 2.990 -8.699 1.00 0.81 O ATOM 250 CB GLU A 16 -3.056 3.864 -7.534 1.00 0.95 C ATOM 251 CG GLU A 16 -1.978 4.907 -7.250 1.00 1.63 C ATOM 252 CD GLU A 16 -1.903 6.030 -8.250 1.00 1.66 C ATOM 253 OE1 GLU A 16 -1.375 5.838 -9.348 1.00 2.10 O ATOM 254 OE2 GLU A 16 -2.451 7.115 -7.981 1.00 1.92 O ATOM 0 H GLU A 16 -4.034 4.871 -5.455 1.00 0.64 H new ATOM 0 HA GLU A 16 -4.719 5.120 -8.133 1.00 0.77 H new ATOM 0 HB2 GLU A 16 -2.906 3.030 -6.848 1.00 0.95 H new ATOM 0 HB3 GLU A 16 -2.896 3.481 -8.542 1.00 0.95 H new ATOM 0 HG2 GLU A 16 -2.155 5.331 -6.262 1.00 1.63 H new ATOM 0 HG3 GLU A 16 -1.010 4.407 -7.214 1.00 1.63 H new ATOM 261 N SER A 17 -5.369 2.202 -6.727 1.00 0.58 N ATOM 262 CA SER A 17 -6.064 0.943 -6.784 1.00 0.61 C ATOM 263 C SER A 17 -7.486 1.016 -6.211 1.00 0.69 C ATOM 264 O SER A 17 -8.220 0.025 -6.219 1.00 0.82 O ATOM 265 CB SER A 17 -5.227 -0.064 -6.037 1.00 0.57 C ATOM 266 OG SER A 17 -4.747 0.499 -4.814 1.00 1.00 O ATOM 0 H SER A 17 -4.853 2.339 -5.858 1.00 0.58 H new ATOM 0 HA SER A 17 -6.192 0.651 -7.826 1.00 0.61 H new ATOM 0 HB2 SER A 17 -5.819 -0.955 -5.827 1.00 0.57 H new ATOM 0 HB3 SER A 17 -4.386 -0.378 -6.655 1.00 0.57 H new ATOM 0 HG SER A 17 -5.340 1.227 -4.534 1.00 1.00 H new ATOM 272 N ALA A 18 -7.864 2.177 -5.705 1.00 0.78 N ATOM 273 CA ALA A 18 -9.183 2.348 -5.118 1.00 0.97 C ATOM 274 C ALA A 18 -10.243 2.368 -6.200 1.00 1.13 C ATOM 275 O ALA A 18 -11.318 1.807 -6.042 1.00 1.49 O ATOM 276 CB ALA A 18 -9.248 3.621 -4.296 1.00 1.11 C ATOM 0 H ALA A 18 -7.279 3.013 -5.688 1.00 0.78 H new ATOM 0 HA ALA A 18 -9.372 1.503 -4.456 1.00 0.97 H new ATOM 0 HB1 ALA A 18 -10.245 3.727 -3.867 1.00 1.11 H new ATOM 0 HB2 ALA A 18 -8.511 3.574 -3.494 1.00 1.11 H new ATOM 0 HB3 ALA A 18 -9.035 4.478 -4.935 1.00 1.11 H new ATOM 282 N GLY A 19 -9.925 3.011 -7.300 1.00 1.13 N ATOM 283 CA GLY A 19 -10.859 3.122 -8.390 1.00 1.48 C ATOM 284 C GLY A 19 -11.538 4.468 -8.378 1.00 1.60 C ATOM 285 O GLY A 19 -11.641 5.127 -9.416 1.00 2.02 O ATOM 0 H GLY A 19 -9.026 3.464 -7.461 1.00 1.13 H new ATOM 0 HA2 GLY A 19 -10.338 2.981 -9.337 1.00 1.48 H new ATOM 0 HA3 GLY A 19 -11.606 2.332 -8.316 1.00 1.48 H new ATOM 289 N GLU A 20 -12.023 4.853 -7.188 1.00 2.22 N ATOM 290 CA GLU A 20 -12.642 6.158 -6.912 1.00 3.33 C ATOM 291 C GLU A 20 -14.064 6.259 -7.531 1.00 3.66 C ATOM 292 O GLU A 20 -14.690 7.323 -7.521 1.00 4.35 O ATOM 293 CB GLU A 20 -11.706 7.307 -7.378 1.00 4.13 C ATOM 294 CG GLU A 20 -12.118 8.708 -6.960 1.00 5.10 C ATOM 295 CD GLU A 20 -11.163 9.747 -7.457 1.00 5.65 C ATOM 296 OE1 GLU A 20 -10.100 9.927 -6.835 1.00 6.03 O ATOM 297 OE2 GLU A 20 -11.446 10.402 -8.480 1.00 5.97 O ATOM 0 H GLU A 20 -11.995 4.248 -6.368 1.00 2.22 H new ATOM 0 HA GLU A 20 -12.774 6.259 -5.835 1.00 3.33 H new ATOM 0 HB2 GLU A 20 -10.705 7.113 -6.993 1.00 4.13 H new ATOM 0 HB3 GLU A 20 -11.640 7.278 -8.466 1.00 4.13 H new ATOM 0 HG2 GLU A 20 -13.116 8.921 -7.342 1.00 5.10 H new ATOM 0 HG3 GLU A 20 -12.175 8.759 -5.873 1.00 5.10 H new ATOM 304 N THR A 21 -14.601 5.137 -7.976 1.00 3.56 N ATOM 305 CA THR A 21 -15.904 5.122 -8.622 1.00 4.12 C ATOM 306 C THR A 21 -16.793 3.958 -8.136 1.00 3.91 C ATOM 307 O THR A 21 -17.687 3.506 -8.856 1.00 4.42 O ATOM 308 CB THR A 21 -15.750 5.061 -10.168 1.00 4.95 C ATOM 309 OG1 THR A 21 -14.758 4.067 -10.526 1.00 5.36 O ATOM 310 CG2 THR A 21 -15.353 6.412 -10.752 1.00 5.71 C ATOM 0 H THR A 21 -14.155 4.223 -7.902 1.00 3.56 H new ATOM 0 HA THR A 21 -16.401 6.051 -8.343 1.00 4.12 H new ATOM 0 HB THR A 21 -16.719 4.787 -10.585 1.00 4.95 H new ATOM 0 HG1 THR A 21 -14.667 4.032 -11.501 1.00 5.36 H new ATOM 0 HG21 THR A 21 -15.256 6.326 -11.834 1.00 5.71 H new ATOM 0 HG22 THR A 21 -16.119 7.150 -10.514 1.00 5.71 H new ATOM 0 HG23 THR A 21 -14.400 6.727 -10.326 1.00 5.71 H new ATOM 318 N ASP A 22 -16.611 3.527 -6.897 1.00 3.55 N ATOM 319 CA ASP A 22 -17.385 2.362 -6.382 1.00 3.80 C ATOM 320 C ASP A 22 -17.860 2.584 -4.968 1.00 3.75 C ATOM 321 O ASP A 22 -18.886 2.043 -4.546 1.00 4.22 O ATOM 322 CB ASP A 22 -16.536 1.069 -6.379 1.00 4.39 C ATOM 323 CG ASP A 22 -16.123 0.573 -7.743 1.00 4.93 C ATOM 324 OD1 ASP A 22 -15.183 1.129 -8.339 1.00 5.23 O ATOM 325 OD2 ASP A 22 -16.748 -0.377 -8.259 1.00 5.42 O ATOM 0 H ASP A 22 -15.958 3.939 -6.231 1.00 3.55 H new ATOM 0 HA ASP A 22 -18.237 2.257 -7.054 1.00 3.80 H new ATOM 0 HB2 ASP A 22 -15.639 1.243 -5.785 1.00 4.39 H new ATOM 0 HB3 ASP A 22 -17.101 0.283 -5.879 1.00 4.39 H new ATOM 330 N GLY A 23 -17.123 3.373 -4.248 1.00 3.52 N ATOM 331 CA GLY A 23 -17.335 3.551 -2.837 1.00 3.84 C ATOM 332 C GLY A 23 -16.044 3.230 -2.142 1.00 3.68 C ATOM 333 O GLY A 23 -15.794 3.623 -1.000 1.00 3.96 O ATOM 0 H GLY A 23 -16.348 3.919 -4.624 1.00 3.52 H new ATOM 0 HA2 GLY A 23 -17.642 4.574 -2.622 1.00 3.84 H new ATOM 0 HA3 GLY A 23 -18.133 2.898 -2.484 1.00 3.84 H new ATOM 337 N THR A 24 -15.218 2.498 -2.865 1.00 3.64 N ATOM 338 CA THR A 24 -13.897 2.150 -2.460 1.00 3.82 C ATOM 339 C THR A 24 -12.990 3.365 -2.701 1.00 3.09 C ATOM 340 O THR A 24 -12.509 3.596 -3.818 1.00 3.70 O ATOM 341 CB THR A 24 -13.420 0.948 -3.299 1.00 5.01 C ATOM 342 OG1 THR A 24 -14.437 -0.078 -3.253 1.00 5.50 O ATOM 343 CG2 THR A 24 -12.114 0.380 -2.748 1.00 5.84 C ATOM 0 H THR A 24 -15.471 2.123 -3.780 1.00 3.64 H new ATOM 0 HA THR A 24 -13.868 1.876 -1.405 1.00 3.82 H new ATOM 0 HB THR A 24 -13.247 1.278 -4.323 1.00 5.01 H new ATOM 0 HG1 THR A 24 -14.148 -0.849 -3.784 1.00 5.50 H new ATOM 0 HG21 THR A 24 -11.800 -0.467 -3.358 1.00 5.84 H new ATOM 0 HG22 THR A 24 -11.343 1.150 -2.772 1.00 5.84 H new ATOM 0 HG23 THR A 24 -12.266 0.050 -1.720 1.00 5.84 H new ATOM 351 N ASP A 25 -12.912 4.207 -1.709 1.00 2.19 N ATOM 352 CA ASP A 25 -12.103 5.405 -1.751 1.00 1.95 C ATOM 353 C ASP A 25 -11.792 5.849 -0.358 1.00 1.67 C ATOM 354 O ASP A 25 -12.621 5.723 0.536 1.00 2.10 O ATOM 355 CB ASP A 25 -12.801 6.540 -2.513 1.00 2.07 C ATOM 356 CG ASP A 25 -12.063 7.863 -2.404 1.00 2.73 C ATOM 357 OD1 ASP A 25 -10.964 8.002 -2.959 1.00 3.29 O ATOM 358 OD2 ASP A 25 -12.580 8.790 -1.735 1.00 3.15 O ATOM 0 H ASP A 25 -13.416 4.083 -0.831 1.00 2.19 H new ATOM 0 HA ASP A 25 -11.181 5.167 -2.282 1.00 1.95 H new ATOM 0 HB2 ASP A 25 -12.891 6.265 -3.564 1.00 2.07 H new ATOM 0 HB3 ASP A 25 -13.813 6.661 -2.128 1.00 2.07 H new ATOM 363 N LEU A 26 -10.611 6.336 -0.173 1.00 1.31 N ATOM 364 CA LEU A 26 -10.173 6.810 1.106 1.00 1.13 C ATOM 365 C LEU A 26 -9.714 8.255 1.017 1.00 1.22 C ATOM 366 O LEU A 26 -10.090 9.067 1.836 1.00 1.82 O ATOM 367 CB LEU A 26 -9.137 5.838 1.713 1.00 1.09 C ATOM 368 CG LEU A 26 -8.011 5.335 0.795 1.00 0.75 C ATOM 369 CD1 LEU A 26 -6.804 6.258 0.777 1.00 1.61 C ATOM 370 CD2 LEU A 26 -7.621 3.928 1.174 1.00 1.49 C ATOM 0 H LEU A 26 -9.912 6.419 -0.911 1.00 1.31 H new ATOM 0 HA LEU A 26 -11.009 6.821 1.806 1.00 1.13 H new ATOM 0 HB2 LEU A 26 -8.677 6.329 2.571 1.00 1.09 H new ATOM 0 HB3 LEU A 26 -9.674 4.969 2.093 1.00 1.09 H new ATOM 0 HG LEU A 26 -8.401 5.333 -0.223 1.00 0.75 H new ATOM 0 HD11 LEU A 26 -6.043 5.849 0.112 1.00 1.61 H new ATOM 0 HD12 LEU A 26 -7.105 7.244 0.422 1.00 1.61 H new ATOM 0 HD13 LEU A 26 -6.397 6.344 1.784 1.00 1.61 H new ATOM 0 HD21 LEU A 26 -6.823 3.582 0.517 1.00 1.49 H new ATOM 0 HD22 LEU A 26 -7.273 3.913 2.207 1.00 1.49 H new ATOM 0 HD23 LEU A 26 -8.485 3.271 1.072 1.00 1.49 H new ATOM 382 N SER A 27 -8.897 8.548 0.004 1.00 1.09 N ATOM 383 CA SER A 27 -8.430 9.913 -0.360 1.00 1.16 C ATOM 384 C SER A 27 -7.935 10.783 0.811 1.00 1.19 C ATOM 385 O SER A 27 -7.912 12.012 0.715 1.00 1.88 O ATOM 386 CB SER A 27 -9.495 10.645 -1.196 1.00 1.49 C ATOM 387 OG SER A 27 -10.809 10.519 -0.655 1.00 1.72 O ATOM 0 H SER A 27 -8.523 7.828 -0.614 1.00 1.09 H new ATOM 0 HA SER A 27 -7.536 9.752 -0.963 1.00 1.16 H new ATOM 0 HB2 SER A 27 -9.235 11.701 -1.262 1.00 1.49 H new ATOM 0 HB3 SER A 27 -9.487 10.250 -2.212 1.00 1.49 H new ATOM 0 HG SER A 27 -11.337 9.912 -1.215 1.00 1.72 H new ATOM 393 N GLY A 28 -7.447 10.158 1.852 1.00 0.90 N ATOM 394 CA GLY A 28 -7.054 10.929 3.012 1.00 1.11 C ATOM 395 C GLY A 28 -6.790 10.088 4.232 1.00 0.86 C ATOM 396 O GLY A 28 -5.635 9.890 4.610 1.00 1.32 O ATOM 0 H GLY A 28 -7.313 9.149 1.925 1.00 0.90 H new ATOM 0 HA2 GLY A 28 -6.156 11.499 2.772 1.00 1.11 H new ATOM 0 HA3 GLY A 28 -7.838 11.651 3.241 1.00 1.11 H new ATOM 400 N ASP A 29 -7.829 9.600 4.865 1.00 0.68 N ATOM 401 CA ASP A 29 -7.652 8.756 6.041 1.00 0.75 C ATOM 402 C ASP A 29 -7.681 7.311 5.651 1.00 0.61 C ATOM 403 O ASP A 29 -8.656 6.828 5.062 1.00 0.71 O ATOM 404 CB ASP A 29 -8.649 9.066 7.166 1.00 1.18 C ATOM 405 CG ASP A 29 -8.379 10.399 7.832 1.00 1.63 C ATOM 406 OD1 ASP A 29 -7.365 10.523 8.567 1.00 2.14 O ATOM 407 OD2 ASP A 29 -9.156 11.356 7.626 1.00 2.17 O ATOM 0 H ASP A 29 -8.799 9.765 4.596 1.00 0.68 H new ATOM 0 HA ASP A 29 -6.670 8.985 6.456 1.00 0.75 H new ATOM 0 HB2 ASP A 29 -9.661 9.065 6.760 1.00 1.18 H new ATOM 0 HB3 ASP A 29 -8.605 8.275 7.914 1.00 1.18 H new ATOM 412 N PHE A 30 -6.596 6.632 5.941 1.00 0.48 N ATOM 413 CA PHE A 30 -6.400 5.251 5.521 1.00 0.41 C ATOM 414 C PHE A 30 -5.289 4.604 6.340 1.00 0.34 C ATOM 415 O PHE A 30 -5.326 3.447 6.595 1.00 0.34 O ATOM 416 CB PHE A 30 -6.027 5.189 4.011 1.00 0.47 C ATOM 417 CG PHE A 30 -4.676 5.797 3.690 1.00 0.39 C ATOM 418 CD1 PHE A 30 -4.508 7.166 3.649 1.00 0.61 C ATOM 419 CD2 PHE A 30 -3.580 4.995 3.476 1.00 0.44 C ATOM 420 CE1 PHE A 30 -3.277 7.718 3.395 1.00 0.71 C ATOM 421 CE2 PHE A 30 -2.348 5.543 3.225 1.00 0.52 C ATOM 422 CZ PHE A 30 -2.194 6.904 3.185 1.00 0.60 C ATOM 0 H PHE A 30 -5.818 7.017 6.476 1.00 0.48 H new ATOM 0 HA PHE A 30 -7.332 4.710 5.683 1.00 0.41 H new ATOM 0 HB2 PHE A 30 -6.033 4.148 3.687 1.00 0.47 H new ATOM 0 HB3 PHE A 30 -6.794 5.707 3.435 1.00 0.47 H new ATOM 0 HD1 PHE A 30 -5.357 7.812 3.819 1.00 0.61 H new ATOM 0 HD2 PHE A 30 -3.690 3.921 3.506 1.00 0.44 H new ATOM 0 HE1 PHE A 30 -3.162 8.791 3.361 1.00 0.71 H new ATOM 0 HE2 PHE A 30 -1.497 4.900 3.058 1.00 0.52 H new ATOM 0 HZ PHE A 30 -1.223 7.334 2.989 1.00 0.60 H new ATOM 432 N LEU A 31 -4.298 5.407 6.736 1.00 0.36 N ATOM 433 CA LEU A 31 -3.070 4.944 7.400 1.00 0.36 C ATOM 434 C LEU A 31 -3.347 4.045 8.609 1.00 0.35 C ATOM 435 O LEU A 31 -2.641 3.053 8.842 1.00 0.37 O ATOM 436 CB LEU A 31 -2.220 6.152 7.808 1.00 0.44 C ATOM 437 CG LEU A 31 -0.794 5.864 8.264 1.00 0.51 C ATOM 438 CD1 LEU A 31 0.011 5.247 7.128 1.00 0.52 C ATOM 439 CD2 LEU A 31 -0.129 7.136 8.749 1.00 0.64 C ATOM 0 H LEU A 31 -4.324 6.418 6.603 1.00 0.36 H new ATOM 0 HA LEU A 31 -2.523 4.331 6.683 1.00 0.36 H new ATOM 0 HB2 LEU A 31 -2.175 6.837 6.962 1.00 0.44 H new ATOM 0 HB3 LEU A 31 -2.736 6.674 8.614 1.00 0.44 H new ATOM 0 HG LEU A 31 -0.831 5.154 9.090 1.00 0.51 H new ATOM 0 HD11 LEU A 31 1.027 5.047 7.469 1.00 0.52 H new ATOM 0 HD12 LEU A 31 -0.457 4.314 6.815 1.00 0.52 H new ATOM 0 HD13 LEU A 31 0.040 5.938 6.286 1.00 0.52 H new ATOM 0 HD21 LEU A 31 0.888 6.915 9.071 1.00 0.64 H new ATOM 0 HD22 LEU A 31 -0.103 7.865 7.939 1.00 0.64 H new ATOM 0 HD23 LEU A 31 -0.694 7.545 9.587 1.00 0.64 H new ATOM 451 N ASP A 32 -4.374 4.388 9.341 1.00 0.38 N ATOM 452 CA ASP A 32 -4.765 3.676 10.547 1.00 0.45 C ATOM 453 C ASP A 32 -5.888 2.682 10.253 1.00 0.41 C ATOM 454 O ASP A 32 -6.161 1.770 11.045 1.00 0.47 O ATOM 455 CB ASP A 32 -5.239 4.685 11.599 1.00 0.64 C ATOM 456 CG ASP A 32 -6.510 5.411 11.194 1.00 1.55 C ATOM 457 OD1 ASP A 32 -6.487 6.174 10.198 1.00 2.06 O ATOM 458 OD2 ASP A 32 -7.554 5.232 11.858 1.00 2.29 O ATOM 0 H ASP A 32 -4.977 5.181 9.120 1.00 0.38 H new ATOM 0 HA ASP A 32 -3.903 3.123 10.920 1.00 0.45 H new ATOM 0 HB2 ASP A 32 -5.409 4.166 12.542 1.00 0.64 H new ATOM 0 HB3 ASP A 32 -4.450 5.416 11.775 1.00 0.64 H new ATOM 463 N LEU A 33 -6.520 2.859 9.126 1.00 0.41 N ATOM 464 CA LEU A 33 -7.632 2.033 8.713 1.00 0.45 C ATOM 465 C LEU A 33 -7.130 0.843 7.914 1.00 0.44 C ATOM 466 O LEU A 33 -6.486 0.995 6.895 1.00 0.56 O ATOM 467 CB LEU A 33 -8.627 2.858 7.899 1.00 0.51 C ATOM 468 CG LEU A 33 -9.291 4.028 8.631 1.00 0.85 C ATOM 469 CD1 LEU A 33 -10.192 4.802 7.687 1.00 1.65 C ATOM 470 CD2 LEU A 33 -10.090 3.526 9.829 1.00 1.61 C ATOM 0 H LEU A 33 -6.278 3.589 8.456 1.00 0.41 H new ATOM 0 HA LEU A 33 -8.145 1.658 9.598 1.00 0.45 H new ATOM 0 HB2 LEU A 33 -8.111 3.250 7.022 1.00 0.51 H new ATOM 0 HB3 LEU A 33 -9.410 2.192 7.537 1.00 0.51 H new ATOM 0 HG LEU A 33 -8.508 4.695 8.991 1.00 0.85 H new ATOM 0 HD11 LEU A 33 -10.656 5.630 8.224 1.00 1.65 H new ATOM 0 HD12 LEU A 33 -9.601 5.192 6.858 1.00 1.65 H new ATOM 0 HD13 LEU A 33 -10.967 4.141 7.300 1.00 1.65 H new ATOM 0 HD21 LEU A 33 -10.554 4.371 10.337 1.00 1.61 H new ATOM 0 HD22 LEU A 33 -10.864 2.838 9.488 1.00 1.61 H new ATOM 0 HD23 LEU A 33 -9.424 3.009 10.520 1.00 1.61 H new ATOM 482 N ARG A 34 -7.431 -0.323 8.365 1.00 0.45 N ATOM 483 CA ARG A 34 -6.947 -1.525 7.730 1.00 0.50 C ATOM 484 C ARG A 34 -7.707 -1.803 6.428 1.00 0.45 C ATOM 485 O ARG A 34 -8.887 -1.494 6.327 1.00 0.54 O ATOM 486 CB ARG A 34 -7.054 -2.684 8.704 1.00 0.71 C ATOM 487 CG ARG A 34 -6.663 -4.011 8.127 1.00 1.08 C ATOM 488 CD ARG A 34 -6.680 -5.078 9.163 1.00 1.18 C ATOM 489 NE ARG A 34 -8.000 -5.172 9.803 1.00 1.90 N ATOM 490 CZ ARG A 34 -8.297 -5.896 10.873 1.00 2.49 C ATOM 491 NH1 ARG A 34 -7.401 -6.729 11.401 1.00 2.61 N ATOM 492 NH2 ARG A 34 -9.511 -5.796 11.400 1.00 3.35 N ATOM 0 H ARG A 34 -8.018 -0.484 9.183 1.00 0.45 H new ATOM 0 HA ARG A 34 -5.899 -1.395 7.460 1.00 0.50 H new ATOM 0 HB2 ARG A 34 -6.423 -2.477 9.568 1.00 0.71 H new ATOM 0 HB3 ARG A 34 -8.080 -2.746 9.066 1.00 0.71 H new ATOM 0 HG2 ARG A 34 -7.346 -4.274 7.320 1.00 1.08 H new ATOM 0 HG3 ARG A 34 -5.667 -3.941 7.691 1.00 1.08 H new ATOM 0 HD2 ARG A 34 -6.424 -6.035 8.708 1.00 1.18 H new ATOM 0 HD3 ARG A 34 -5.921 -4.870 9.917 1.00 1.18 H new ATOM 0 HE ARG A 34 -8.757 -4.630 9.385 1.00 1.90 H new ATOM 0 HH11 ARG A 34 -6.475 -6.815 10.982 1.00 2.61 H new ATOM 0 HH12 ARG A 34 -7.641 -7.281 12.224 1.00 2.61 H new ATOM 0 HH21 ARG A 34 -10.199 -5.169 10.982 1.00 3.35 H new ATOM 0 HH22 ARG A 34 -9.756 -6.346 12.223 1.00 3.35 H new ATOM 506 N PHE A 35 -7.000 -2.367 5.432 1.00 0.40 N ATOM 507 CA PHE A 35 -7.542 -2.649 4.083 1.00 0.40 C ATOM 508 C PHE A 35 -8.868 -3.412 4.175 1.00 0.46 C ATOM 509 O PHE A 35 -9.851 -3.060 3.508 1.00 0.49 O ATOM 510 CB PHE A 35 -6.563 -3.473 3.261 1.00 0.39 C ATOM 511 CG PHE A 35 -5.153 -3.004 3.333 1.00 0.35 C ATOM 512 CD1 PHE A 35 -4.756 -1.950 2.549 1.00 0.42 C ATOM 513 CD2 PHE A 35 -4.235 -3.591 4.182 1.00 0.35 C ATOM 514 CE1 PHE A 35 -3.486 -1.480 2.587 1.00 0.49 C ATOM 515 CE2 PHE A 35 -2.939 -3.120 4.236 1.00 0.41 C ATOM 516 CZ PHE A 35 -2.517 -2.215 3.503 1.00 0.48 C ATOM 0 H PHE A 35 -6.024 -2.644 5.539 1.00 0.40 H new ATOM 0 HA PHE A 35 -7.706 -1.688 3.596 1.00 0.40 H new ATOM 0 HB2 PHE A 35 -6.606 -4.509 3.598 1.00 0.39 H new ATOM 0 HB3 PHE A 35 -6.884 -3.463 2.219 1.00 0.39 H new ATOM 0 HD1 PHE A 35 -5.472 -1.485 1.887 1.00 0.42 H new ATOM 0 HD2 PHE A 35 -4.532 -4.421 4.805 1.00 0.35 H new ATOM 0 HE1 PHE A 35 -3.177 -0.629 1.999 1.00 0.49 H new ATOM 0 HE2 PHE A 35 -2.261 -3.561 4.951 1.00 0.41 H new ATOM 0 HZ PHE A 35 -1.470 -1.949 3.514 1.00 0.48 H new ATOM 526 N GLU A 36 -8.871 -4.454 5.014 1.00 0.58 N ATOM 527 CA GLU A 36 -10.078 -5.262 5.327 1.00 0.74 C ATOM 528 C GLU A 36 -11.278 -4.369 5.661 1.00 0.75 C ATOM 529 O GLU A 36 -12.401 -4.602 5.217 1.00 0.84 O ATOM 530 CB GLU A 36 -9.824 -6.115 6.581 1.00 0.92 C ATOM 531 CG GLU A 36 -8.825 -7.243 6.449 1.00 1.14 C ATOM 532 CD GLU A 36 -9.312 -8.361 5.575 1.00 1.56 C ATOM 533 OE1 GLU A 36 -10.346 -8.990 5.918 1.00 1.93 O ATOM 534 OE2 GLU A 36 -8.649 -8.684 4.585 1.00 2.26 O ATOM 0 H GLU A 36 -8.034 -4.771 5.504 1.00 0.58 H new ATOM 0 HA GLU A 36 -10.286 -5.873 4.448 1.00 0.74 H new ATOM 0 HB2 GLU A 36 -9.486 -5.454 7.379 1.00 0.92 H new ATOM 0 HB3 GLU A 36 -10.775 -6.540 6.901 1.00 0.92 H new ATOM 0 HG2 GLU A 36 -7.894 -6.850 6.041 1.00 1.14 H new ATOM 0 HG3 GLU A 36 -8.598 -7.637 7.440 1.00 1.14 H new ATOM 541 N ASP A 37 -11.012 -3.350 6.429 1.00 0.70 N ATOM 542 CA ASP A 37 -12.029 -2.483 6.980 1.00 0.77 C ATOM 543 C ASP A 37 -12.369 -1.333 6.028 1.00 0.71 C ATOM 544 O ASP A 37 -13.384 -0.641 6.206 1.00 0.80 O ATOM 545 CB ASP A 37 -11.545 -1.944 8.343 1.00 0.85 C ATOM 546 CG ASP A 37 -11.169 -3.061 9.317 1.00 1.48 C ATOM 547 OD1 ASP A 37 -10.082 -3.652 9.180 1.00 2.27 O ATOM 548 OD2 ASP A 37 -11.953 -3.379 10.222 1.00 1.64 O ATOM 0 H ASP A 37 -10.063 -3.089 6.698 1.00 0.70 H new ATOM 0 HA ASP A 37 -12.944 -3.059 7.118 1.00 0.77 H new ATOM 0 HB2 ASP A 37 -10.682 -1.297 8.188 1.00 0.85 H new ATOM 0 HB3 ASP A 37 -12.329 -1.330 8.786 1.00 0.85 H new ATOM 553 N ILE A 38 -11.535 -1.119 5.020 1.00 0.62 N ATOM 554 CA ILE A 38 -11.773 -0.050 4.048 1.00 0.65 C ATOM 555 C ILE A 38 -12.256 -0.575 2.710 1.00 0.69 C ATOM 556 O ILE A 38 -12.187 0.120 1.701 1.00 0.75 O ATOM 557 CB ILE A 38 -10.557 0.901 3.848 1.00 0.61 C ATOM 558 CG1 ILE A 38 -9.280 0.116 3.485 1.00 0.53 C ATOM 559 CG2 ILE A 38 -10.354 1.759 5.083 1.00 0.67 C ATOM 560 CD1 ILE A 38 -8.044 0.972 3.276 1.00 0.56 C ATOM 0 H ILE A 38 -10.691 -1.666 4.850 1.00 0.62 H new ATOM 0 HA ILE A 38 -12.572 0.545 4.491 1.00 0.65 H new ATOM 0 HB ILE A 38 -10.772 1.560 3.007 1.00 0.61 H new ATOM 0 HG12 ILE A 38 -9.076 -0.605 4.277 1.00 0.53 H new ATOM 0 HG13 ILE A 38 -9.468 -0.455 2.575 1.00 0.53 H new ATOM 0 HG21 ILE A 38 -9.501 2.420 4.931 1.00 0.67 H new ATOM 0 HG22 ILE A 38 -11.248 2.356 5.262 1.00 0.67 H new ATOM 0 HG23 ILE A 38 -10.167 1.118 5.945 1.00 0.67 H new ATOM 0 HD11 ILE A 38 -7.197 0.333 3.025 1.00 0.56 H new ATOM 0 HD12 ILE A 38 -8.222 1.675 2.462 1.00 0.56 H new ATOM 0 HD13 ILE A 38 -7.824 1.523 4.190 1.00 0.56 H new ATOM 572 N GLY A 39 -12.797 -1.777 2.715 1.00 0.72 N ATOM 573 CA GLY A 39 -13.368 -2.342 1.504 1.00 0.81 C ATOM 574 C GLY A 39 -12.337 -2.653 0.440 1.00 0.67 C ATOM 575 O GLY A 39 -12.633 -2.623 -0.756 1.00 0.72 O ATOM 0 H GLY A 39 -12.854 -2.379 3.536 1.00 0.72 H new ATOM 0 HA2 GLY A 39 -13.905 -3.256 1.757 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -14.100 -1.645 1.097 1.00 0.81 H new ATOM 579 N TYR A 40 -11.138 -2.955 0.863 1.00 0.57 N ATOM 580 CA TYR A 40 -10.079 -3.296 -0.046 1.00 0.54 C ATOM 581 C TYR A 40 -10.011 -4.776 -0.230 1.00 0.64 C ATOM 582 O TYR A 40 -9.633 -5.515 0.680 1.00 0.79 O ATOM 583 CB TYR A 40 -8.727 -2.715 0.413 1.00 0.55 C ATOM 584 CG TYR A 40 -8.432 -1.353 -0.150 1.00 0.55 C ATOM 585 CD1 TYR A 40 -9.311 -0.296 0.011 1.00 0.71 C ATOM 586 CD2 TYR A 40 -7.272 -1.137 -0.871 1.00 0.68 C ATOM 587 CE1 TYR A 40 -9.037 0.939 -0.522 1.00 0.87 C ATOM 588 CE2 TYR A 40 -6.989 0.089 -1.408 1.00 0.82 C ATOM 589 CZ TYR A 40 -7.877 1.130 -1.230 1.00 0.89 C ATOM 590 OH TYR A 40 -7.606 2.363 -1.759 1.00 1.12 O ATOM 0 H TYR A 40 -10.869 -2.971 1.847 1.00 0.57 H new ATOM 0 HA TYR A 40 -10.301 -2.844 -1.013 1.00 0.54 H new ATOM 0 HB2 TYR A 40 -8.717 -2.658 1.501 1.00 0.55 H new ATOM 0 HB3 TYR A 40 -7.930 -3.399 0.122 1.00 0.55 H new ATOM 0 HD1 TYR A 40 -10.226 -0.445 0.564 1.00 0.71 H new ATOM 0 HD2 TYR A 40 -6.577 -1.951 -1.013 1.00 0.68 H new ATOM 0 HE1 TYR A 40 -9.730 1.756 -0.385 1.00 0.87 H new ATOM 0 HE2 TYR A 40 -6.077 0.241 -1.967 1.00 0.82 H new ATOM 0 HH TYR A 40 -7.018 2.263 -2.537 1.00 1.12 H new ATOM 600 N ASP A 41 -10.422 -5.206 -1.400 1.00 0.68 N ATOM 601 CA ASP A 41 -10.408 -6.605 -1.754 1.00 0.90 C ATOM 602 C ASP A 41 -9.043 -6.955 -2.271 1.00 1.04 C ATOM 603 O ASP A 41 -8.175 -6.072 -2.400 1.00 1.93 O ATOM 604 CB ASP A 41 -11.434 -6.930 -2.846 1.00 1.00 C ATOM 605 CG ASP A 41 -12.856 -6.622 -2.493 1.00 1.48 C ATOM 606 OD1 ASP A 41 -13.482 -7.426 -1.777 1.00 2.00 O ATOM 607 OD2 ASP A 41 -13.373 -5.547 -2.884 1.00 2.20 O ATOM 0 H ASP A 41 -10.776 -4.593 -2.135 1.00 0.68 H new ATOM 0 HA ASP A 41 -10.661 -7.180 -0.863 1.00 0.90 H new ATOM 0 HB2 ASP A 41 -11.171 -6.375 -3.747 1.00 1.00 H new ATOM 0 HB3 ASP A 41 -11.358 -7.989 -3.091 1.00 1.00 H new ATOM 612 N SER A 42 -8.865 -8.209 -2.588 1.00 0.72 N ATOM 613 CA SER A 42 -7.616 -8.756 -3.052 1.00 0.68 C ATOM 614 C SER A 42 -7.013 -7.952 -4.230 1.00 0.54 C ATOM 615 O SER A 42 -5.852 -7.531 -4.178 1.00 0.51 O ATOM 616 CB SER A 42 -7.851 -10.186 -3.456 1.00 0.82 C ATOM 617 OG SER A 42 -8.745 -10.224 -4.619 1.00 0.86 O ATOM 0 H SER A 42 -9.610 -8.903 -2.529 1.00 0.72 H new ATOM 0 HA SER A 42 -6.889 -8.697 -2.242 1.00 0.68 H new ATOM 0 HB2 SER A 42 -6.903 -10.668 -3.696 1.00 0.82 H new ATOM 0 HB3 SER A 42 -8.290 -10.742 -2.628 1.00 0.82 H new ATOM 622 N LEU A 43 -7.827 -7.731 -5.272 1.00 0.52 N ATOM 623 CA LEU A 43 -7.409 -7.027 -6.481 1.00 0.48 C ATOM 624 C LEU A 43 -6.998 -5.613 -6.129 1.00 0.39 C ATOM 625 O LEU A 43 -5.980 -5.118 -6.613 1.00 0.37 O ATOM 626 CB LEU A 43 -8.563 -7.045 -7.534 1.00 0.64 C ATOM 627 CG LEU A 43 -8.292 -6.539 -8.984 1.00 0.83 C ATOM 628 CD1 LEU A 43 -8.076 -5.026 -9.075 1.00 1.64 C ATOM 629 CD2 LEU A 43 -7.127 -7.288 -9.603 1.00 1.57 C ATOM 0 H LEU A 43 -8.799 -8.040 -5.294 1.00 0.52 H new ATOM 0 HA LEU A 43 -6.549 -7.530 -6.922 1.00 0.48 H new ATOM 0 HB2 LEU A 43 -8.920 -8.072 -7.609 1.00 0.64 H new ATOM 0 HB3 LEU A 43 -9.383 -6.451 -7.129 1.00 0.64 H new ATOM 0 HG LEU A 43 -9.198 -6.748 -9.553 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -7.893 -4.746 -10.113 1.00 1.64 H new ATOM 0 HD12 LEU A 43 -8.964 -4.509 -8.711 1.00 1.64 H new ATOM 0 HD13 LEU A 43 -7.217 -4.744 -8.466 1.00 1.64 H new ATOM 0 HD21 LEU A 43 -6.954 -6.920 -10.614 1.00 1.57 H new ATOM 0 HD22 LEU A 43 -6.232 -7.130 -9.001 1.00 1.57 H new ATOM 0 HD23 LEU A 43 -7.357 -8.353 -9.639 1.00 1.57 H new ATOM 641 N ALA A 44 -7.770 -4.985 -5.273 1.00 0.41 N ATOM 642 CA ALA A 44 -7.495 -3.633 -4.861 1.00 0.39 C ATOM 643 C ALA A 44 -6.166 -3.566 -4.126 1.00 0.34 C ATOM 644 O ALA A 44 -5.279 -2.822 -4.517 1.00 0.35 O ATOM 645 CB ALA A 44 -8.626 -3.091 -3.994 1.00 0.49 C ATOM 0 H ALA A 44 -8.601 -5.396 -4.846 1.00 0.41 H new ATOM 0 HA ALA A 44 -7.427 -3.007 -5.750 1.00 0.39 H new ATOM 0 HB1 ALA A 44 -8.397 -2.068 -3.694 1.00 0.49 H new ATOM 0 HB2 ALA A 44 -9.557 -3.103 -4.561 1.00 0.49 H new ATOM 0 HB3 ALA A 44 -8.734 -3.714 -3.106 1.00 0.49 H new ATOM 651 N LEU A 45 -6.014 -4.411 -3.119 1.00 0.37 N ATOM 652 CA LEU A 45 -4.833 -4.402 -2.278 1.00 0.42 C ATOM 653 C LEU A 45 -3.564 -4.774 -3.078 1.00 0.39 C ATOM 654 O LEU A 45 -2.516 -4.126 -2.939 1.00 0.43 O ATOM 655 CB LEU A 45 -5.003 -5.360 -1.095 1.00 0.54 C ATOM 656 CG LEU A 45 -4.490 -4.857 0.261 1.00 0.57 C ATOM 657 CD1 LEU A 45 -4.434 -5.958 1.259 1.00 0.75 C ATOM 658 CD2 LEU A 45 -3.153 -4.196 0.163 1.00 0.94 C ATOM 0 H LEU A 45 -6.703 -5.118 -2.864 1.00 0.37 H new ATOM 0 HA LEU A 45 -4.711 -3.387 -1.899 1.00 0.42 H new ATOM 0 HB2 LEU A 45 -6.062 -5.596 -0.995 1.00 0.54 H new ATOM 0 HB3 LEU A 45 -4.489 -6.292 -1.332 1.00 0.54 H new ATOM 0 HG LEU A 45 -5.207 -4.107 0.594 1.00 0.57 H new ATOM 0 HD11 LEU A 45 -4.067 -5.570 2.209 1.00 0.75 H new ATOM 0 HD12 LEU A 45 -5.432 -6.374 1.398 1.00 0.75 H new ATOM 0 HD13 LEU A 45 -3.762 -6.739 0.902 1.00 0.75 H new ATOM 0 HD21 LEU A 45 -2.840 -3.860 1.152 1.00 0.94 H new ATOM 0 HD22 LEU A 45 -2.424 -4.906 -0.227 1.00 0.94 H new ATOM 0 HD23 LEU A 45 -3.219 -3.339 -0.507 1.00 0.94 H new ATOM 670 N MET A 46 -3.659 -5.801 -3.925 1.00 0.36 N ATOM 671 CA MET A 46 -2.495 -6.231 -4.714 1.00 0.41 C ATOM 672 C MET A 46 -2.045 -5.118 -5.651 1.00 0.39 C ATOM 673 O MET A 46 -0.861 -4.966 -5.917 1.00 0.49 O ATOM 674 CB MET A 46 -2.770 -7.500 -5.554 1.00 0.43 C ATOM 675 CG MET A 46 -3.778 -7.289 -6.674 1.00 0.34 C ATOM 676 SD MET A 46 -3.837 -8.622 -7.882 1.00 0.73 S ATOM 677 CE MET A 46 -2.158 -8.571 -8.529 1.00 1.38 C ATOM 0 H MET A 46 -4.509 -6.343 -4.083 1.00 0.36 H new ATOM 0 HA MET A 46 -1.713 -6.466 -3.992 1.00 0.41 H new ATOM 0 HB2 MET A 46 -1.832 -7.850 -5.984 1.00 0.43 H new ATOM 0 HB3 MET A 46 -3.133 -8.289 -4.895 1.00 0.43 H new ATOM 0 HG2 MET A 46 -4.769 -7.167 -6.236 1.00 0.34 H new ATOM 0 HG3 MET A 46 -3.541 -6.358 -7.189 1.00 0.34 H new ATOM 0 HE1 MET A 46 -2.137 -9.018 -9.523 1.00 1.38 H new ATOM 0 HE2 MET A 46 -1.823 -7.536 -8.590 1.00 1.38 H new ATOM 0 HE3 MET A 46 -1.496 -9.128 -7.866 1.00 1.38 H new ATOM 687 N GLU A 47 -2.997 -4.322 -6.116 1.00 0.31 N ATOM 688 CA GLU A 47 -2.708 -3.266 -7.049 1.00 0.37 C ATOM 689 C GLU A 47 -2.072 -2.083 -6.329 1.00 0.34 C ATOM 690 O GLU A 47 -1.282 -1.350 -6.918 1.00 0.38 O ATOM 691 CB GLU A 47 -3.968 -2.870 -7.815 1.00 0.44 C ATOM 692 CG GLU A 47 -3.734 -1.854 -8.910 1.00 0.62 C ATOM 693 CD GLU A 47 -4.960 -1.586 -9.719 1.00 0.99 C ATOM 694 OE1 GLU A 47 -5.731 -0.707 -9.362 1.00 1.76 O ATOM 695 OE2 GLU A 47 -5.153 -2.238 -10.764 1.00 1.45 O ATOM 0 H GLU A 47 -3.980 -4.396 -5.854 1.00 0.31 H new ATOM 0 HA GLU A 47 -1.986 -3.623 -7.783 1.00 0.37 H new ATOM 0 HB2 GLU A 47 -4.409 -3.765 -8.253 1.00 0.44 H new ATOM 0 HB3 GLU A 47 -4.696 -2.468 -7.111 1.00 0.44 H new ATOM 0 HG2 GLU A 47 -3.385 -0.921 -8.466 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -2.941 -2.210 -9.567 1.00 0.62 H new ATOM 702 N THR A 48 -2.403 -1.921 -5.051 1.00 0.32 N ATOM 703 CA THR A 48 -1.791 -0.905 -4.215 1.00 0.33 C ATOM 704 C THR A 48 -0.288 -1.197 -4.162 1.00 0.32 C ATOM 705 O THR A 48 0.554 -0.338 -4.495 1.00 0.35 O ATOM 706 CB THR A 48 -2.360 -1.003 -2.779 1.00 0.38 C ATOM 707 OG1 THR A 48 -3.792 -0.970 -2.817 1.00 0.49 O ATOM 708 CG2 THR A 48 -1.849 0.138 -1.913 1.00 0.41 C ATOM 0 H THR A 48 -3.101 -2.490 -4.572 1.00 0.32 H new ATOM 0 HA THR A 48 -1.991 0.088 -4.617 1.00 0.33 H new ATOM 0 HB THR A 48 -2.027 -1.946 -2.345 1.00 0.38 H new ATOM 0 HG1 THR A 48 -4.087 -0.469 -3.606 1.00 0.49 H new ATOM 0 HG21 THR A 48 -2.263 0.046 -0.909 1.00 0.41 H new ATOM 0 HG22 THR A 48 -0.761 0.097 -1.862 1.00 0.41 H new ATOM 0 HG23 THR A 48 -2.156 1.090 -2.347 1.00 0.41 H new ATOM 716 N ALA A 49 0.027 -2.423 -3.753 1.00 0.32 N ATOM 717 CA ALA A 49 1.388 -2.888 -3.652 1.00 0.33 C ATOM 718 C ALA A 49 2.091 -2.812 -4.993 1.00 0.30 C ATOM 719 O ALA A 49 3.086 -2.117 -5.120 1.00 0.29 O ATOM 720 CB ALA A 49 1.432 -4.310 -3.128 1.00 0.40 C ATOM 0 H ALA A 49 -0.668 -3.119 -3.483 1.00 0.32 H new ATOM 0 HA ALA A 49 1.908 -2.236 -2.950 1.00 0.33 H new ATOM 0 HB1 ALA A 49 2.468 -4.641 -3.060 1.00 0.40 H new ATOM 0 HB2 ALA A 49 0.973 -4.348 -2.140 1.00 0.40 H new ATOM 0 HB3 ALA A 49 0.886 -4.965 -3.807 1.00 0.40 H new ATOM 726 N ALA A 50 1.520 -3.479 -6.005 1.00 0.31 N ATOM 727 CA ALA A 50 2.128 -3.600 -7.340 1.00 0.35 C ATOM 728 C ALA A 50 2.431 -2.252 -7.982 1.00 0.33 C ATOM 729 O ALA A 50 3.412 -2.119 -8.725 1.00 0.37 O ATOM 730 CB ALA A 50 1.260 -4.445 -8.258 1.00 0.44 C ATOM 0 H ALA A 50 0.620 -3.952 -5.922 1.00 0.31 H new ATOM 0 HA ALA A 50 3.085 -4.101 -7.196 1.00 0.35 H new ATOM 0 HB1 ALA A 50 1.731 -4.519 -9.238 1.00 0.44 H new ATOM 0 HB2 ALA A 50 1.146 -5.443 -7.834 1.00 0.44 H new ATOM 0 HB3 ALA A 50 0.279 -3.980 -8.361 1.00 0.44 H new ATOM 736 N ARG A 51 1.616 -1.260 -7.670 1.00 0.31 N ATOM 737 CA ARG A 51 1.791 0.085 -8.186 1.00 0.36 C ATOM 738 C ARG A 51 3.126 0.626 -7.673 1.00 0.30 C ATOM 739 O ARG A 51 3.978 1.082 -8.443 1.00 0.34 O ATOM 740 CB ARG A 51 0.650 0.959 -7.662 1.00 0.46 C ATOM 741 CG ARG A 51 0.465 2.302 -8.342 1.00 0.91 C ATOM 742 CD ARG A 51 0.025 2.139 -9.787 1.00 1.03 C ATOM 743 NE ARG A 51 -0.561 3.381 -10.310 1.00 1.65 N ATOM 744 CZ ARG A 51 -1.266 3.501 -11.441 1.00 2.23 C ATOM 745 NH1 ARG A 51 -1.449 2.457 -12.241 1.00 2.58 N ATOM 746 NH2 ARG A 51 -1.817 4.673 -11.732 1.00 3.05 N ATOM 0 H ARG A 51 0.813 -1.365 -7.050 1.00 0.31 H new ATOM 0 HA ARG A 51 1.784 0.087 -9.276 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -0.280 0.398 -7.754 1.00 0.46 H new ATOM 0 HB3 ARG A 51 0.814 1.134 -6.599 1.00 0.46 H new ATOM 0 HG2 ARG A 51 -0.277 2.887 -7.799 1.00 0.91 H new ATOM 0 HG3 ARG A 51 1.400 2.861 -8.306 1.00 0.91 H new ATOM 0 HD2 ARG A 51 0.880 1.852 -10.399 1.00 1.03 H new ATOM 0 HD3 ARG A 51 -0.704 1.332 -9.859 1.00 1.03 H new ATOM 0 HE ARG A 51 -0.417 4.229 -9.761 1.00 1.65 H new ATOM 0 HH11 ARG A 51 -1.050 1.551 -11.996 1.00 2.58 H new ATOM 0 HH12 ARG A 51 -1.988 2.561 -13.100 1.00 2.58 H new ATOM 0 HH21 ARG A 51 -1.699 5.463 -11.098 1.00 3.05 H new ATOM 0 HH22 ARG A 51 -2.358 4.783 -12.590 1.00 3.05 H new ATOM 760 N LEU A 52 3.301 0.545 -6.371 1.00 0.25 N ATOM 761 CA LEU A 52 4.520 0.988 -5.728 1.00 0.24 C ATOM 762 C LEU A 52 5.694 0.069 -6.057 1.00 0.22 C ATOM 763 O LEU A 52 6.810 0.541 -6.275 1.00 0.26 O ATOM 764 CB LEU A 52 4.326 1.125 -4.221 1.00 0.28 C ATOM 765 CG LEU A 52 3.273 2.147 -3.778 1.00 0.35 C ATOM 766 CD1 LEU A 52 3.158 2.176 -2.267 1.00 0.43 C ATOM 767 CD2 LEU A 52 3.613 3.533 -4.312 1.00 0.41 C ATOM 0 H LEU A 52 2.603 0.170 -5.729 1.00 0.25 H new ATOM 0 HA LEU A 52 4.762 1.975 -6.124 1.00 0.24 H new ATOM 0 HB2 LEU A 52 4.052 0.150 -3.818 1.00 0.28 H new ATOM 0 HB3 LEU A 52 5.282 1.398 -3.773 1.00 0.28 H new ATOM 0 HG LEU A 52 2.310 1.845 -4.190 1.00 0.35 H new ATOM 0 HD11 LEU A 52 2.405 2.908 -1.973 1.00 0.43 H new ATOM 0 HD12 LEU A 52 2.866 1.190 -1.905 1.00 0.43 H new ATOM 0 HD13 LEU A 52 4.120 2.451 -1.834 1.00 0.43 H new ATOM 0 HD21 LEU A 52 2.854 4.244 -3.987 1.00 0.41 H new ATOM 0 HD22 LEU A 52 4.586 3.841 -3.930 1.00 0.41 H new ATOM 0 HD23 LEU A 52 3.642 3.506 -5.401 1.00 0.41 H new ATOM 779 N GLU A 53 5.425 -1.238 -6.118 1.00 0.20 N ATOM 780 CA GLU A 53 6.438 -2.246 -6.436 1.00 0.25 C ATOM 781 C GLU A 53 7.139 -1.911 -7.728 1.00 0.29 C ATOM 782 O GLU A 53 8.363 -1.753 -7.763 1.00 0.32 O ATOM 783 CB GLU A 53 5.817 -3.639 -6.595 1.00 0.28 C ATOM 784 CG GLU A 53 5.295 -4.295 -5.339 1.00 0.30 C ATOM 785 CD GLU A 53 4.756 -5.678 -5.639 1.00 0.36 C ATOM 786 OE1 GLU A 53 5.541 -6.558 -6.093 1.00 0.50 O ATOM 787 OE2 GLU A 53 3.569 -5.918 -5.473 1.00 0.55 O ATOM 0 H GLU A 53 4.497 -1.627 -5.948 1.00 0.20 H new ATOM 0 HA GLU A 53 7.144 -2.249 -5.605 1.00 0.25 H new ATOM 0 HB2 GLU A 53 4.996 -3.566 -7.308 1.00 0.28 H new ATOM 0 HB3 GLU A 53 6.565 -4.297 -7.037 1.00 0.28 H new ATOM 0 HG2 GLU A 53 6.093 -4.363 -4.600 1.00 0.30 H new ATOM 0 HG3 GLU A 53 4.508 -3.680 -4.902 1.00 0.30 H new ATOM 794 N SER A 54 6.355 -1.761 -8.760 1.00 0.35 N ATOM 795 CA SER A 54 6.865 -1.506 -10.093 1.00 0.46 C ATOM 796 C SER A 54 7.626 -0.169 -10.175 1.00 0.42 C ATOM 797 O SER A 54 8.705 -0.097 -10.757 1.00 0.46 O ATOM 798 CB SER A 54 5.703 -1.516 -11.071 1.00 0.61 C ATOM 799 OG SER A 54 4.925 -2.702 -10.907 1.00 1.51 O ATOM 0 H SER A 54 5.338 -1.811 -8.707 1.00 0.35 H new ATOM 0 HA SER A 54 7.578 -2.290 -10.347 1.00 0.46 H new ATOM 0 HB2 SER A 54 5.077 -0.638 -10.911 1.00 0.61 H new ATOM 0 HB3 SER A 54 6.079 -1.458 -12.093 1.00 0.61 H new ATOM 0 HG SER A 54 4.257 -2.560 -10.205 1.00 1.51 H new ATOM 805 N ARG A 55 7.075 0.859 -9.548 1.00 0.40 N ATOM 806 CA ARG A 55 7.641 2.209 -9.606 1.00 0.45 C ATOM 807 C ARG A 55 9.005 2.268 -8.894 1.00 0.43 C ATOM 808 O ARG A 55 9.928 2.919 -9.370 1.00 0.49 O ATOM 809 CB ARG A 55 6.626 3.211 -8.975 1.00 0.54 C ATOM 810 CG ARG A 55 6.847 4.738 -9.211 1.00 0.70 C ATOM 811 CD ARG A 55 8.095 5.310 -8.538 1.00 1.09 C ATOM 812 NE ARG A 55 8.094 6.788 -8.508 1.00 1.64 N ATOM 813 CZ ARG A 55 9.008 7.546 -7.865 1.00 2.34 C ATOM 814 NH1 ARG A 55 10.168 7.014 -7.460 1.00 2.65 N ATOM 815 NH2 ARG A 55 8.793 8.850 -7.698 1.00 3.15 N ATOM 0 H ARG A 55 6.227 0.788 -8.986 1.00 0.40 H new ATOM 0 HA ARG A 55 7.815 2.485 -10.646 1.00 0.45 H new ATOM 0 HB2 ARG A 55 5.634 2.958 -9.348 1.00 0.54 H new ATOM 0 HB3 ARG A 55 6.615 3.039 -7.899 1.00 0.54 H new ATOM 0 HG2 ARG A 55 6.912 4.921 -10.284 1.00 0.70 H new ATOM 0 HG3 ARG A 55 5.973 5.279 -8.847 1.00 0.70 H new ATOM 0 HD2 ARG A 55 8.161 4.929 -7.519 1.00 1.09 H new ATOM 0 HD3 ARG A 55 8.982 4.961 -9.067 1.00 1.09 H new ATOM 0 HE ARG A 55 7.348 7.270 -9.010 1.00 1.64 H new ATOM 0 HH11 ARG A 55 10.367 6.029 -7.637 1.00 2.65 H new ATOM 0 HH12 ARG A 55 10.853 7.593 -6.975 1.00 2.65 H new ATOM 0 HH21 ARG A 55 7.938 9.276 -8.056 1.00 3.15 H new ATOM 0 HH22 ARG A 55 9.483 9.423 -7.212 1.00 3.15 H new ATOM 829 N TYR A 56 9.128 1.586 -7.774 1.00 0.40 N ATOM 830 CA TYR A 56 10.341 1.696 -6.969 1.00 0.48 C ATOM 831 C TYR A 56 11.306 0.540 -7.174 1.00 0.49 C ATOM 832 O TYR A 56 12.414 0.539 -6.612 1.00 0.63 O ATOM 833 CB TYR A 56 9.993 1.879 -5.489 1.00 0.57 C ATOM 834 CG TYR A 56 9.210 3.148 -5.225 1.00 0.62 C ATOM 835 CD1 TYR A 56 9.856 4.354 -5.008 1.00 0.83 C ATOM 836 CD2 TYR A 56 7.827 3.143 -5.233 1.00 0.58 C ATOM 837 CE1 TYR A 56 9.138 5.513 -4.803 1.00 0.94 C ATOM 838 CE2 TYR A 56 7.107 4.290 -5.042 1.00 0.69 C ATOM 839 CZ TYR A 56 7.762 5.471 -4.828 1.00 0.87 C ATOM 840 OH TYR A 56 7.034 6.620 -4.655 1.00 1.01 O ATOM 0 H TYR A 56 8.418 0.957 -7.399 1.00 0.40 H new ATOM 0 HA TYR A 56 10.866 2.585 -7.317 1.00 0.48 H new ATOM 0 HB2 TYR A 56 9.413 1.022 -5.148 1.00 0.57 H new ATOM 0 HB3 TYR A 56 10.912 1.896 -4.903 1.00 0.57 H new ATOM 0 HD1 TYR A 56 10.935 4.387 -4.999 1.00 0.83 H new ATOM 0 HD2 TYR A 56 7.304 2.212 -5.394 1.00 0.58 H new ATOM 0 HE1 TYR A 56 9.651 6.447 -4.624 1.00 0.94 H new ATOM 0 HE2 TYR A 56 6.027 4.263 -5.060 1.00 0.69 H new ATOM 0 HH TYR A 56 6.078 6.411 -4.702 1.00 1.01 H new ATOM 850 N GLY A 57 10.905 -0.423 -7.971 1.00 0.42 N ATOM 851 CA GLY A 57 11.764 -1.541 -8.267 1.00 0.47 C ATOM 852 C GLY A 57 11.880 -2.498 -7.110 1.00 0.48 C ATOM 853 O GLY A 57 12.978 -2.926 -6.750 1.00 0.64 O ATOM 0 H GLY A 57 9.992 -0.453 -8.424 1.00 0.42 H new ATOM 0 HA2 GLY A 57 11.378 -2.072 -9.137 1.00 0.47 H new ATOM 0 HA3 GLY A 57 12.755 -1.174 -8.532 1.00 0.47 H new ATOM 857 N VAL A 58 10.763 -2.817 -6.518 1.00 0.37 N ATOM 858 CA VAL A 58 10.705 -3.769 -5.426 1.00 0.39 C ATOM 859 C VAL A 58 9.567 -4.726 -5.692 1.00 0.37 C ATOM 860 O VAL A 58 8.813 -4.514 -6.642 1.00 0.39 O ATOM 861 CB VAL A 58 10.531 -3.102 -4.014 1.00 0.47 C ATOM 862 CG1 VAL A 58 11.743 -2.253 -3.650 1.00 0.61 C ATOM 863 CG2 VAL A 58 9.257 -2.256 -3.954 1.00 0.50 C ATOM 0 H VAL A 58 9.857 -2.425 -6.776 1.00 0.37 H new ATOM 0 HA VAL A 58 11.662 -4.289 -5.390 1.00 0.39 H new ATOM 0 HB VAL A 58 10.444 -3.907 -3.285 1.00 0.47 H new ATOM 0 HG11 VAL A 58 11.592 -1.805 -2.668 1.00 0.61 H new ATOM 0 HG12 VAL A 58 12.634 -2.881 -3.629 1.00 0.61 H new ATOM 0 HG13 VAL A 58 11.871 -1.465 -4.392 1.00 0.61 H new ATOM 0 HG21 VAL A 58 9.164 -1.808 -2.965 1.00 0.50 H new ATOM 0 HG22 VAL A 58 9.307 -1.469 -4.706 1.00 0.50 H new ATOM 0 HG23 VAL A 58 8.391 -2.888 -4.148 1.00 0.50 H new ATOM 873 N SER A 59 9.430 -5.758 -4.910 1.00 0.42 N ATOM 874 CA SER A 59 8.347 -6.656 -5.107 1.00 0.50 C ATOM 875 C SER A 59 7.884 -7.248 -3.773 1.00 0.48 C ATOM 876 O SER A 59 8.698 -7.520 -2.880 1.00 0.61 O ATOM 877 CB SER A 59 8.736 -7.750 -6.120 1.00 0.68 C ATOM 878 OG SER A 59 7.587 -8.467 -6.573 1.00 1.55 O ATOM 0 H SER A 59 10.054 -5.991 -4.137 1.00 0.42 H new ATOM 0 HA SER A 59 7.504 -6.106 -5.524 1.00 0.50 H new ATOM 0 HB2 SER A 59 9.244 -7.297 -6.971 1.00 0.68 H new ATOM 0 HB3 SER A 59 9.441 -8.442 -5.659 1.00 0.68 H new ATOM 0 HG SER A 59 6.788 -7.910 -6.460 1.00 1.55 H new ATOM 884 N ILE A 60 6.590 -7.436 -3.649 1.00 0.42 N ATOM 885 CA ILE A 60 5.974 -7.982 -2.454 1.00 0.43 C ATOM 886 C ILE A 60 5.052 -9.136 -2.848 1.00 0.48 C ATOM 887 O ILE A 60 4.191 -8.973 -3.715 1.00 0.51 O ATOM 888 CB ILE A 60 5.131 -6.902 -1.696 1.00 0.39 C ATOM 889 CG1 ILE A 60 6.021 -5.753 -1.202 1.00 0.42 C ATOM 890 CG2 ILE A 60 4.357 -7.520 -0.524 1.00 0.44 C ATOM 891 CD1 ILE A 60 5.253 -4.642 -0.526 1.00 0.50 C ATOM 0 H ILE A 60 5.922 -7.211 -4.386 1.00 0.42 H new ATOM 0 HA ILE A 60 6.769 -8.327 -1.792 1.00 0.43 H new ATOM 0 HB ILE A 60 4.408 -6.497 -2.404 1.00 0.39 H new ATOM 0 HG12 ILE A 60 6.759 -6.150 -0.505 1.00 0.42 H new ATOM 0 HG13 ILE A 60 6.571 -5.341 -2.048 1.00 0.42 H new ATOM 0 HG21 ILE A 60 3.782 -6.744 -0.018 1.00 0.44 H new ATOM 0 HG22 ILE A 60 3.680 -8.287 -0.899 1.00 0.44 H new ATOM 0 HG23 ILE A 60 5.059 -7.968 0.179 1.00 0.44 H new ATOM 0 HD11 ILE A 60 5.946 -3.865 -0.203 1.00 0.50 H new ATOM 0 HD12 ILE A 60 4.534 -4.218 -1.227 1.00 0.50 H new ATOM 0 HD13 ILE A 60 4.724 -5.040 0.340 1.00 0.50 H new ATOM 903 N PRO A 61 5.260 -10.324 -2.256 1.00 0.55 N ATOM 904 CA PRO A 61 4.400 -11.499 -2.479 1.00 0.61 C ATOM 905 C PRO A 61 2.938 -11.193 -2.161 1.00 0.52 C ATOM 906 O PRO A 61 2.650 -10.498 -1.182 1.00 0.43 O ATOM 907 CB PRO A 61 4.934 -12.499 -1.447 1.00 0.69 C ATOM 908 CG PRO A 61 6.362 -12.133 -1.304 1.00 0.75 C ATOM 909 CD PRO A 61 6.383 -10.639 -1.352 1.00 0.63 C ATOM 0 HA PRO A 61 4.425 -11.845 -3.512 1.00 0.61 H new ATOM 0 HB2 PRO A 61 4.403 -12.416 -0.499 1.00 0.69 H new ATOM 0 HB3 PRO A 61 4.817 -13.527 -1.789 1.00 0.69 H new ATOM 0 HG2 PRO A 61 6.773 -12.504 -0.365 1.00 0.75 H new ATOM 0 HG3 PRO A 61 6.962 -12.563 -2.106 1.00 0.75 H new ATOM 0 HD2 PRO A 61 6.242 -10.201 -0.364 1.00 0.63 H new ATOM 0 HD3 PRO A 61 7.330 -10.260 -1.736 1.00 0.63 H new ATOM 917 N ASP A 62 2.027 -11.709 -2.972 1.00 0.58 N ATOM 918 CA ASP A 62 0.571 -11.542 -2.756 1.00 0.57 C ATOM 919 C ASP A 62 0.161 -12.088 -1.394 1.00 0.48 C ATOM 920 O ASP A 62 -0.780 -11.592 -0.768 1.00 0.49 O ATOM 921 CB ASP A 62 -0.279 -12.208 -3.870 1.00 0.74 C ATOM 922 CG ASP A 62 -0.155 -13.722 -3.923 1.00 1.16 C ATOM 923 OD1 ASP A 62 -0.926 -14.416 -3.215 1.00 1.91 O ATOM 924 OD2 ASP A 62 0.694 -14.236 -4.666 1.00 1.38 O ATOM 0 H ASP A 62 2.260 -12.256 -3.800 1.00 0.58 H new ATOM 0 HA ASP A 62 0.374 -10.471 -2.792 1.00 0.57 H new ATOM 0 HB2 ASP A 62 -1.326 -11.945 -3.720 1.00 0.74 H new ATOM 0 HB3 ASP A 62 0.018 -11.796 -4.834 1.00 0.74 H new ATOM 929 N ASP A 63 0.888 -13.085 -0.926 1.00 0.51 N ATOM 930 CA ASP A 63 0.654 -13.668 0.384 1.00 0.55 C ATOM 931 C ASP A 63 1.099 -12.700 1.461 1.00 0.45 C ATOM 932 O ASP A 63 0.439 -12.544 2.467 1.00 0.48 O ATOM 933 CB ASP A 63 1.404 -14.994 0.522 1.00 0.80 C ATOM 934 CG ASP A 63 1.299 -15.604 1.904 1.00 1.25 C ATOM 935 OD1 ASP A 63 0.271 -16.245 2.197 1.00 1.88 O ATOM 936 OD2 ASP A 63 2.211 -15.398 2.738 1.00 1.94 O ATOM 0 H ASP A 63 1.657 -13.514 -1.441 1.00 0.51 H new ATOM 0 HA ASP A 63 -0.412 -13.864 0.497 1.00 0.55 H new ATOM 0 HB2 ASP A 63 1.014 -15.701 -0.210 1.00 0.80 H new ATOM 0 HB3 ASP A 63 2.455 -14.835 0.282 1.00 0.80 H new ATOM 941 N VAL A 64 2.173 -11.975 1.200 1.00 0.43 N ATOM 942 CA VAL A 64 2.672 -11.002 2.157 1.00 0.43 C ATOM 943 C VAL A 64 1.809 -9.735 2.101 1.00 0.34 C ATOM 944 O VAL A 64 1.629 -9.048 3.098 1.00 0.37 O ATOM 945 CB VAL A 64 4.191 -10.689 1.970 1.00 0.57 C ATOM 946 CG1 VAL A 64 4.675 -9.650 2.973 1.00 0.66 C ATOM 947 CG2 VAL A 64 5.005 -11.964 2.129 1.00 0.70 C ATOM 0 H VAL A 64 2.714 -12.041 0.338 1.00 0.43 H new ATOM 0 HA VAL A 64 2.591 -11.438 3.153 1.00 0.43 H new ATOM 0 HB VAL A 64 4.327 -10.284 0.967 1.00 0.57 H new ATOM 0 HG11 VAL A 64 5.736 -9.457 2.814 1.00 0.66 H new ATOM 0 HG12 VAL A 64 4.114 -8.725 2.839 1.00 0.66 H new ATOM 0 HG13 VAL A 64 4.522 -10.023 3.986 1.00 0.66 H new ATOM 0 HG21 VAL A 64 6.063 -11.739 1.997 1.00 0.70 H new ATOM 0 HG22 VAL A 64 4.843 -12.377 3.124 1.00 0.70 H new ATOM 0 HG23 VAL A 64 4.693 -12.691 1.379 1.00 0.70 H new ATOM 957 N ALA A 65 1.225 -9.471 0.942 1.00 0.32 N ATOM 958 CA ALA A 65 0.232 -8.411 0.805 1.00 0.34 C ATOM 959 C ALA A 65 -1.010 -8.760 1.642 1.00 0.37 C ATOM 960 O ALA A 65 -1.739 -7.901 2.076 1.00 0.46 O ATOM 961 CB ALA A 65 -0.130 -8.174 -0.658 1.00 0.42 C ATOM 0 H ALA A 65 1.421 -9.977 0.078 1.00 0.32 H new ATOM 0 HA ALA A 65 0.657 -7.480 1.179 1.00 0.34 H new ATOM 0 HB1 ALA A 65 -0.872 -7.378 -0.725 1.00 0.42 H new ATOM 0 HB2 ALA A 65 0.763 -7.885 -1.212 1.00 0.42 H new ATOM 0 HB3 ALA A 65 -0.540 -9.089 -1.084 1.00 0.42 H new ATOM 967 N GLY A 66 -1.216 -10.050 1.868 1.00 0.39 N ATOM 968 CA GLY A 66 -2.293 -10.503 2.729 1.00 0.50 C ATOM 969 C GLY A 66 -1.834 -10.595 4.172 1.00 0.52 C ATOM 970 O GLY A 66 -2.626 -10.849 5.083 1.00 0.73 O ATOM 0 H GLY A 66 -0.651 -10.798 1.467 1.00 0.39 H new ATOM 0 HA2 GLY A 66 -3.136 -9.816 2.655 1.00 0.50 H new ATOM 0 HA3 GLY A 66 -2.646 -11.478 2.393 1.00 0.50 H new ATOM 974 N ARG A 67 -0.551 -10.370 4.374 1.00 0.42 N ATOM 975 CA ARG A 67 0.058 -10.421 5.689 1.00 0.50 C ATOM 976 C ARG A 67 0.170 -9.035 6.289 1.00 0.49 C ATOM 977 O ARG A 67 0.390 -8.894 7.483 1.00 0.60 O ATOM 978 CB ARG A 67 1.446 -11.073 5.635 1.00 0.56 C ATOM 979 CG ARG A 67 1.442 -12.558 5.381 1.00 1.09 C ATOM 980 CD ARG A 67 2.857 -13.082 5.366 1.00 1.24 C ATOM 981 NE ARG A 67 2.919 -14.497 5.050 1.00 2.11 N ATOM 982 CZ ARG A 67 3.546 -15.412 5.773 1.00 2.57 C ATOM 983 NH1 ARG A 67 4.198 -15.059 6.868 1.00 2.21 N ATOM 984 NH2 ARG A 67 3.545 -16.674 5.375 1.00 3.62 N ATOM 0 H ARG A 67 0.104 -10.145 3.625 1.00 0.42 H new ATOM 0 HA ARG A 67 -0.589 -11.029 6.321 1.00 0.50 H new ATOM 0 HB2 ARG A 67 2.029 -10.587 4.852 1.00 0.56 H new ATOM 0 HB3 ARG A 67 1.958 -10.882 6.578 1.00 0.56 H new ATOM 0 HG2 ARG A 67 0.865 -13.066 6.154 1.00 1.09 H new ATOM 0 HG3 ARG A 67 0.956 -12.771 4.429 1.00 1.09 H new ATOM 0 HD2 ARG A 67 3.441 -12.523 4.635 1.00 1.24 H new ATOM 0 HD3 ARG A 67 3.316 -12.909 6.339 1.00 1.24 H new ATOM 0 HE ARG A 67 2.442 -14.811 4.205 1.00 2.11 H new ATOM 0 HH11 ARG A 67 4.218 -14.081 7.157 1.00 2.21 H new ATOM 0 HH12 ARG A 67 4.681 -15.765 7.424 1.00 2.21 H new ATOM 0 HH21 ARG A 67 3.063 -16.937 4.516 1.00 3.62 H new ATOM 0 HH22 ARG A 67 4.026 -17.383 5.928 1.00 3.62 H new ATOM 998 N VAL A 68 0.025 -8.017 5.473 1.00 0.44 N ATOM 999 CA VAL A 68 0.104 -6.663 5.974 1.00 0.44 C ATOM 1000 C VAL A 68 -1.220 -6.276 6.607 1.00 0.52 C ATOM 1001 O VAL A 68 -2.296 -6.639 6.105 1.00 0.94 O ATOM 1002 CB VAL A 68 0.547 -5.629 4.896 1.00 0.46 C ATOM 1003 CG1 VAL A 68 1.961 -5.924 4.432 1.00 0.50 C ATOM 1004 CG2 VAL A 68 -0.400 -5.611 3.707 1.00 0.57 C ATOM 0 H VAL A 68 -0.146 -8.097 4.471 1.00 0.44 H new ATOM 0 HA VAL A 68 0.888 -6.641 6.731 1.00 0.44 H new ATOM 0 HB VAL A 68 0.518 -4.642 5.358 1.00 0.46 H new ATOM 0 HG11 VAL A 68 2.257 -5.193 3.679 1.00 0.50 H new ATOM 0 HG12 VAL A 68 2.642 -5.866 5.281 1.00 0.50 H new ATOM 0 HG13 VAL A 68 2.002 -6.925 4.002 1.00 0.50 H new ATOM 0 HG21 VAL A 68 -0.056 -4.877 2.979 1.00 0.57 H new ATOM 0 HG22 VAL A 68 -0.423 -6.598 3.245 1.00 0.57 H new ATOM 0 HG23 VAL A 68 -1.402 -5.345 4.044 1.00 0.57 H new ATOM 1014 N ASP A 69 -1.144 -5.613 7.729 1.00 0.40 N ATOM 1015 CA ASP A 69 -2.328 -5.259 8.474 1.00 0.57 C ATOM 1016 C ASP A 69 -2.835 -3.914 8.032 1.00 0.40 C ATOM 1017 O ASP A 69 -3.805 -3.822 7.313 1.00 0.48 O ATOM 1018 CB ASP A 69 -2.058 -5.234 9.990 1.00 0.94 C ATOM 1019 CG ASP A 69 -1.564 -6.550 10.550 1.00 1.52 C ATOM 1020 OD1 ASP A 69 -2.386 -7.447 10.810 1.00 1.76 O ATOM 1021 OD2 ASP A 69 -0.338 -6.689 10.778 1.00 2.46 O ATOM 0 H ASP A 69 -0.269 -5.304 8.152 1.00 0.40 H new ATOM 0 HA ASP A 69 -3.082 -6.021 8.275 1.00 0.57 H new ATOM 0 HB2 ASP A 69 -1.321 -4.460 10.204 1.00 0.94 H new ATOM 0 HB3 ASP A 69 -2.975 -4.952 10.507 1.00 0.94 H new ATOM 1026 N THR A 70 -2.166 -2.873 8.424 1.00 0.35 N ATOM 1027 CA THR A 70 -2.587 -1.554 8.047 1.00 0.30 C ATOM 1028 C THR A 70 -1.776 -1.092 6.850 1.00 0.26 C ATOM 1029 O THR A 70 -0.747 -1.709 6.519 1.00 0.26 O ATOM 1030 CB THR A 70 -2.364 -0.561 9.209 1.00 0.44 C ATOM 1031 OG1 THR A 70 -0.980 -0.573 9.590 1.00 0.54 O ATOM 1032 CG2 THR A 70 -3.227 -0.912 10.402 1.00 0.52 C ATOM 0 H THR A 70 -1.328 -2.908 9.004 1.00 0.35 H new ATOM 0 HA THR A 70 -3.648 -1.585 7.800 1.00 0.30 H new ATOM 0 HB THR A 70 -2.646 0.436 8.869 1.00 0.44 H new ATOM 0 HG1 THR A 70 -0.870 -0.095 10.439 1.00 0.54 H new ATOM 0 HG21 THR A 70 -3.048 -0.196 11.204 1.00 0.52 H new ATOM 0 HG22 THR A 70 -4.278 -0.879 10.113 1.00 0.52 H new ATOM 0 HG23 THR A 70 -2.978 -1.915 10.749 1.00 0.52 H new ATOM 1040 N PRO A 71 -2.218 -0.037 6.148 1.00 0.27 N ATOM 1041 CA PRO A 71 -1.429 0.575 5.093 1.00 0.28 C ATOM 1042 C PRO A 71 -0.099 1.044 5.649 1.00 0.27 C ATOM 1043 O PRO A 71 0.886 1.045 4.957 1.00 0.30 O ATOM 1044 CB PRO A 71 -2.277 1.763 4.644 1.00 0.33 C ATOM 1045 CG PRO A 71 -3.659 1.359 4.982 1.00 0.35 C ATOM 1046 CD PRO A 71 -3.542 0.597 6.267 1.00 0.33 C ATOM 0 HA PRO A 71 -1.202 -0.108 4.274 1.00 0.28 H new ATOM 0 HB2 PRO A 71 -1.990 2.678 5.162 1.00 0.33 H new ATOM 0 HB3 PRO A 71 -2.166 1.953 3.576 1.00 0.33 H new ATOM 0 HG2 PRO A 71 -4.306 2.228 5.097 1.00 0.35 H new ATOM 0 HG3 PRO A 71 -4.092 0.741 4.196 1.00 0.35 H new ATOM 0 HD2 PRO A 71 -3.600 1.255 7.134 1.00 0.33 H new ATOM 0 HD3 PRO A 71 -4.337 -0.142 6.374 1.00 0.33 H new ATOM 1054 N ARG A 72 -0.104 1.440 6.926 1.00 0.29 N ATOM 1055 CA ARG A 72 1.105 1.823 7.646 1.00 0.34 C ATOM 1056 C ARG A 72 2.133 0.677 7.593 1.00 0.32 C ATOM 1057 O ARG A 72 3.304 0.893 7.322 1.00 0.35 O ATOM 1058 CB ARG A 72 0.767 2.151 9.095 1.00 0.42 C ATOM 1059 CG ARG A 72 1.833 2.962 9.805 1.00 0.72 C ATOM 1060 CD ARG A 72 1.489 3.172 11.269 1.00 0.75 C ATOM 1061 NE ARG A 72 0.091 3.612 11.477 1.00 0.84 N ATOM 1062 CZ ARG A 72 -0.279 4.793 11.986 1.00 1.44 C ATOM 1063 NH1 ARG A 72 0.551 5.833 11.948 1.00 2.34 N ATOM 1064 NH2 ARG A 72 -1.506 4.942 12.466 1.00 1.57 N ATOM 0 H ARG A 72 -0.953 1.503 7.488 1.00 0.29 H new ATOM 0 HA ARG A 72 1.533 2.707 7.174 1.00 0.34 H new ATOM 0 HB2 ARG A 72 -0.173 2.701 9.123 1.00 0.42 H new ATOM 0 HB3 ARG A 72 0.608 1.221 9.641 1.00 0.42 H new ATOM 0 HG2 ARG A 72 2.793 2.452 9.725 1.00 0.72 H new ATOM 0 HG3 ARG A 72 1.944 3.929 9.314 1.00 0.72 H new ATOM 0 HD2 ARG A 72 1.656 2.242 11.813 1.00 0.75 H new ATOM 0 HD3 ARG A 72 2.165 3.915 11.692 1.00 0.75 H new ATOM 0 HE ARG A 72 -0.650 2.963 11.211 1.00 0.84 H new ATOM 0 HH11 ARG A 72 1.476 5.733 11.529 1.00 2.34 H new ATOM 0 HH12 ARG A 72 0.262 6.730 12.338 1.00 2.34 H new ATOM 0 HH21 ARG A 72 -2.160 4.160 12.446 1.00 1.57 H new ATOM 0 HH22 ARG A 72 -1.796 5.839 12.856 1.00 1.57 H new ATOM 1078 N GLU A 73 1.649 -0.542 7.832 1.00 0.30 N ATOM 1079 CA GLU A 73 2.467 -1.761 7.796 1.00 0.31 C ATOM 1080 C GLU A 73 2.982 -2.003 6.370 1.00 0.30 C ATOM 1081 O GLU A 73 4.158 -2.289 6.156 1.00 0.33 O ATOM 1082 CB GLU A 73 1.612 -2.956 8.269 1.00 0.36 C ATOM 1083 CG GLU A 73 2.298 -4.320 8.241 1.00 0.42 C ATOM 1084 CD GLU A 73 3.477 -4.413 9.171 1.00 1.08 C ATOM 1085 OE1 GLU A 73 4.586 -3.957 8.806 1.00 1.68 O ATOM 1086 OE2 GLU A 73 3.326 -4.916 10.287 1.00 1.74 O ATOM 0 H GLU A 73 0.670 -0.716 8.058 1.00 0.30 H new ATOM 0 HA GLU A 73 3.326 -1.648 8.458 1.00 0.31 H new ATOM 0 HB2 GLU A 73 1.280 -2.759 9.288 1.00 0.36 H new ATOM 0 HB3 GLU A 73 0.719 -3.007 7.647 1.00 0.36 H new ATOM 0 HG2 GLU A 73 1.573 -5.089 8.507 1.00 0.42 H new ATOM 0 HG3 GLU A 73 2.629 -4.532 7.224 1.00 0.42 H new ATOM 1093 N LEU A 74 2.099 -1.826 5.406 1.00 0.28 N ATOM 1094 CA LEU A 74 2.427 -2.026 4.001 1.00 0.31 C ATOM 1095 C LEU A 74 3.464 -0.957 3.569 1.00 0.31 C ATOM 1096 O LEU A 74 4.426 -1.255 2.861 1.00 0.34 O ATOM 1097 CB LEU A 74 1.095 -1.987 3.179 1.00 0.32 C ATOM 1098 CG LEU A 74 1.101 -2.338 1.664 1.00 0.35 C ATOM 1099 CD1 LEU A 74 1.635 -1.195 0.814 1.00 0.60 C ATOM 1100 CD2 LEU A 74 1.910 -3.605 1.405 1.00 0.50 C ATOM 0 H LEU A 74 1.134 -1.540 5.571 1.00 0.28 H new ATOM 0 HA LEU A 74 2.891 -2.995 3.818 1.00 0.31 H new ATOM 0 HB2 LEU A 74 0.395 -2.666 3.665 1.00 0.32 H new ATOM 0 HB3 LEU A 74 0.684 -0.982 3.276 1.00 0.32 H new ATOM 0 HG LEU A 74 0.065 -2.511 1.374 1.00 0.35 H new ATOM 0 HD11 LEU A 74 1.621 -1.485 -0.237 1.00 0.60 H new ATOM 0 HD12 LEU A 74 1.010 -0.313 0.955 1.00 0.60 H new ATOM 0 HD13 LEU A 74 2.658 -0.966 1.113 1.00 0.60 H new ATOM 0 HD21 LEU A 74 1.900 -3.831 0.339 1.00 0.50 H new ATOM 0 HD22 LEU A 74 2.938 -3.454 1.735 1.00 0.50 H new ATOM 0 HD23 LEU A 74 1.471 -4.436 1.956 1.00 0.50 H new ATOM 1112 N LEU A 75 3.260 0.260 4.047 1.00 0.32 N ATOM 1113 CA LEU A 75 4.169 1.384 3.848 1.00 0.34 C ATOM 1114 C LEU A 75 5.551 1.044 4.386 1.00 0.33 C ATOM 1115 O LEU A 75 6.543 1.139 3.675 1.00 0.31 O ATOM 1116 CB LEU A 75 3.630 2.614 4.592 1.00 0.38 C ATOM 1117 CG LEU A 75 4.436 3.904 4.470 1.00 0.45 C ATOM 1118 CD1 LEU A 75 4.464 4.375 3.034 1.00 0.52 C ATOM 1119 CD2 LEU A 75 3.863 4.979 5.379 1.00 0.52 C ATOM 0 H LEU A 75 2.437 0.503 4.599 1.00 0.32 H new ATOM 0 HA LEU A 75 4.241 1.595 2.781 1.00 0.34 H new ATOM 0 HB2 LEU A 75 2.619 2.811 4.234 1.00 0.38 H new ATOM 0 HB3 LEU A 75 3.551 2.363 5.650 1.00 0.38 H new ATOM 0 HG LEU A 75 5.460 3.704 4.784 1.00 0.45 H new ATOM 0 HD11 LEU A 75 5.043 5.296 2.964 1.00 0.52 H new ATOM 0 HD12 LEU A 75 4.924 3.609 2.409 1.00 0.52 H new ATOM 0 HD13 LEU A 75 3.446 4.560 2.692 1.00 0.52 H new ATOM 0 HD21 LEU A 75 4.451 5.892 5.279 1.00 0.52 H new ATOM 0 HD22 LEU A 75 2.829 5.180 5.098 1.00 0.52 H new ATOM 0 HD23 LEU A 75 3.898 4.637 6.413 1.00 0.52 H new ATOM 1131 N ASP A 76 5.583 0.627 5.645 1.00 0.35 N ATOM 1132 CA ASP A 76 6.818 0.277 6.353 1.00 0.37 C ATOM 1133 C ASP A 76 7.564 -0.846 5.644 1.00 0.34 C ATOM 1134 O ASP A 76 8.799 -0.831 5.555 1.00 0.35 O ATOM 1135 CB ASP A 76 6.494 -0.117 7.801 1.00 0.45 C ATOM 1136 CG ASP A 76 7.704 -0.556 8.590 1.00 0.55 C ATOM 1137 OD1 ASP A 76 8.465 0.316 9.081 1.00 0.69 O ATOM 1138 OD2 ASP A 76 7.901 -1.780 8.758 1.00 0.59 O ATOM 0 H ASP A 76 4.744 0.519 6.215 1.00 0.35 H new ATOM 0 HA ASP A 76 7.470 1.150 6.359 1.00 0.37 H new ATOM 0 HB2 ASP A 76 6.029 0.731 8.305 1.00 0.45 H new ATOM 0 HB3 ASP A 76 5.762 -0.924 7.794 1.00 0.45 H new ATOM 1143 N LEU A 77 6.813 -1.789 5.112 1.00 0.34 N ATOM 1144 CA LEU A 77 7.371 -2.906 4.369 1.00 0.35 C ATOM 1145 C LEU A 77 8.075 -2.409 3.105 1.00 0.34 C ATOM 1146 O LEU A 77 9.199 -2.832 2.796 1.00 0.43 O ATOM 1147 CB LEU A 77 6.259 -3.908 4.011 1.00 0.38 C ATOM 1148 CG LEU A 77 6.672 -5.156 3.214 1.00 0.43 C ATOM 1149 CD1 LEU A 77 7.698 -5.982 3.981 1.00 1.15 C ATOM 1150 CD2 LEU A 77 5.449 -5.997 2.906 1.00 1.54 C ATOM 0 H LEU A 77 5.795 -1.804 5.182 1.00 0.34 H new ATOM 0 HA LEU A 77 8.108 -3.411 4.993 1.00 0.35 H new ATOM 0 HB2 LEU A 77 5.790 -4.238 4.938 1.00 0.38 H new ATOM 0 HB3 LEU A 77 5.497 -3.378 3.439 1.00 0.38 H new ATOM 0 HG LEU A 77 7.131 -4.831 2.280 1.00 0.43 H new ATOM 0 HD11 LEU A 77 7.972 -6.858 3.394 1.00 1.15 H new ATOM 0 HD12 LEU A 77 8.586 -5.378 4.167 1.00 1.15 H new ATOM 0 HD13 LEU A 77 7.271 -6.301 4.932 1.00 1.15 H new ATOM 0 HD21 LEU A 77 5.748 -6.880 2.341 1.00 1.54 H new ATOM 0 HD22 LEU A 77 4.975 -6.305 3.838 1.00 1.54 H new ATOM 0 HD23 LEU A 77 4.743 -5.411 2.317 1.00 1.54 H new ATOM 1162 N ILE A 78 7.447 -1.474 2.417 1.00 0.27 N ATOM 1163 CA ILE A 78 8.002 -0.936 1.197 1.00 0.26 C ATOM 1164 C ILE A 78 9.150 -0.005 1.510 1.00 0.28 C ATOM 1165 O ILE A 78 10.192 -0.095 0.891 1.00 0.33 O ATOM 1166 CB ILE A 78 6.926 -0.242 0.304 1.00 0.21 C ATOM 1167 CG1 ILE A 78 5.892 -1.291 -0.126 1.00 0.25 C ATOM 1168 CG2 ILE A 78 7.567 0.425 -0.923 1.00 0.25 C ATOM 1169 CD1 ILE A 78 4.822 -0.800 -1.074 1.00 0.29 C ATOM 0 H ILE A 78 6.549 -1.072 2.687 1.00 0.27 H new ATOM 0 HA ILE A 78 8.384 -1.774 0.613 1.00 0.26 H new ATOM 0 HB ILE A 78 6.436 0.544 0.878 1.00 0.21 H new ATOM 0 HG12 ILE A 78 6.417 -2.121 -0.598 1.00 0.25 H new ATOM 0 HG13 ILE A 78 5.408 -1.686 0.767 1.00 0.25 H new ATOM 0 HG21 ILE A 78 6.792 0.900 -1.525 1.00 0.25 H new ATOM 0 HG22 ILE A 78 8.284 1.178 -0.595 1.00 0.25 H new ATOM 0 HG23 ILE A 78 8.080 -0.329 -1.520 1.00 0.25 H new ATOM 0 HD11 ILE A 78 4.144 -1.619 -1.314 1.00 0.29 H new ATOM 0 HD12 ILE A 78 4.262 0.008 -0.603 1.00 0.29 H new ATOM 0 HD13 ILE A 78 5.287 -0.434 -1.989 1.00 0.29 H new ATOM 1181 N ASN A 79 8.981 0.836 2.517 1.00 0.28 N ATOM 1182 CA ASN A 79 10.036 1.773 2.924 1.00 0.32 C ATOM 1183 C ASN A 79 11.279 1.036 3.375 1.00 0.34 C ATOM 1184 O ASN A 79 12.396 1.483 3.126 1.00 0.37 O ATOM 1185 CB ASN A 79 9.587 2.722 4.037 1.00 0.37 C ATOM 1186 CG ASN A 79 8.596 3.786 3.603 1.00 0.43 C ATOM 1187 OD1 ASN A 79 8.556 4.181 2.442 1.00 1.24 O ATOM 1188 ND2 ASN A 79 7.843 4.304 4.543 1.00 0.69 N ATOM 0 H ASN A 79 8.127 0.895 3.072 1.00 0.28 H new ATOM 0 HA ASN A 79 10.261 2.369 2.040 1.00 0.32 H new ATOM 0 HB2 ASN A 79 9.140 2.134 4.839 1.00 0.37 H new ATOM 0 HB3 ASN A 79 10.466 3.213 4.454 1.00 0.37 H new ATOM 0 HD21 ASN A 79 7.197 5.061 4.320 1.00 0.69 H new ATOM 0 HD22 ASN A 79 7.903 3.950 5.498 1.00 0.69 H new ATOM 1195 N GLY A 80 11.084 -0.102 4.022 1.00 0.37 N ATOM 1196 CA GLY A 80 12.202 -0.924 4.427 1.00 0.43 C ATOM 1197 C GLY A 80 12.952 -1.447 3.224 1.00 0.42 C ATOM 1198 O GLY A 80 14.175 -1.458 3.204 1.00 0.50 O ATOM 0 H GLY A 80 10.167 -0.471 4.274 1.00 0.37 H new ATOM 0 HA2 GLY A 80 12.876 -0.343 5.056 1.00 0.43 H new ATOM 0 HA3 GLY A 80 11.845 -1.759 5.029 1.00 0.43 H new ATOM 1202 N ALA A 81 12.207 -1.824 2.198 1.00 0.38 N ATOM 1203 CA ALA A 81 12.772 -2.329 0.955 1.00 0.40 C ATOM 1204 C ALA A 81 13.386 -1.190 0.135 1.00 0.37 C ATOM 1205 O ALA A 81 14.240 -1.414 -0.718 1.00 0.44 O ATOM 1206 CB ALA A 81 11.714 -3.065 0.150 1.00 0.42 C ATOM 0 H ALA A 81 11.188 -1.789 2.203 1.00 0.38 H new ATOM 0 HA ALA A 81 13.567 -3.034 1.201 1.00 0.40 H new ATOM 0 HB1 ALA A 81 12.154 -3.436 -0.776 1.00 0.42 H new ATOM 0 HB2 ALA A 81 11.332 -3.904 0.732 1.00 0.42 H new ATOM 0 HB3 ALA A 81 10.896 -2.384 -0.084 1.00 0.42 H new ATOM 1212 N LEU A 82 12.940 0.033 0.413 1.00 0.35 N ATOM 1213 CA LEU A 82 13.421 1.233 -0.269 1.00 0.39 C ATOM 1214 C LEU A 82 14.829 1.603 0.145 1.00 0.53 C ATOM 1215 O LEU A 82 15.457 2.469 -0.483 1.00 0.67 O ATOM 1216 CB LEU A 82 12.488 2.431 -0.070 1.00 0.39 C ATOM 1217 CG LEU A 82 11.104 2.326 -0.702 1.00 0.37 C ATOM 1218 CD1 LEU A 82 10.311 3.600 -0.467 1.00 0.49 C ATOM 1219 CD2 LEU A 82 11.218 2.030 -2.183 1.00 0.49 C ATOM 0 H LEU A 82 12.231 0.221 1.122 1.00 0.35 H new ATOM 0 HA LEU A 82 13.431 0.982 -1.330 1.00 0.39 H new ATOM 0 HB2 LEU A 82 12.363 2.592 1.001 1.00 0.39 H new ATOM 0 HB3 LEU A 82 12.980 3.317 -0.471 1.00 0.39 H new ATOM 0 HG LEU A 82 10.571 1.502 -0.229 1.00 0.37 H new ATOM 0 HD11 LEU A 82 9.327 3.506 -0.925 1.00 0.49 H new ATOM 0 HD12 LEU A 82 10.198 3.766 0.604 1.00 0.49 H new ATOM 0 HD13 LEU A 82 10.839 4.444 -0.911 1.00 0.49 H new ATOM 0 HD21 LEU A 82 10.221 1.958 -2.618 1.00 0.49 H new ATOM 0 HD22 LEU A 82 11.771 2.832 -2.673 1.00 0.49 H new ATOM 0 HD23 LEU A 82 11.745 1.086 -2.326 1.00 0.49 H new ATOM 1231 N ALA A 83 15.319 0.982 1.215 1.00 0.63 N ATOM 1232 CA ALA A 83 16.686 1.198 1.639 1.00 0.81 C ATOM 1233 C ALA A 83 17.614 0.727 0.530 1.00 0.84 C ATOM 1234 O ALA A 83 18.542 1.435 0.144 1.00 1.00 O ATOM 1235 CB ALA A 83 16.975 0.480 2.949 1.00 0.99 C ATOM 0 H ALA A 83 14.789 0.332 1.795 1.00 0.63 H new ATOM 0 HA ALA A 83 16.851 2.260 1.823 1.00 0.81 H new ATOM 0 HB1 ALA A 83 18.009 0.660 3.242 1.00 0.99 H new ATOM 0 HB2 ALA A 83 16.307 0.855 3.724 1.00 0.99 H new ATOM 0 HB3 ALA A 83 16.816 -0.591 2.820 1.00 0.99 H new ATOM 1241 N GLU A 84 17.333 -0.451 -0.008 1.00 0.79 N ATOM 1242 CA GLU A 84 18.046 -0.935 -1.160 1.00 0.94 C ATOM 1243 C GLU A 84 17.358 -0.431 -2.426 1.00 0.95 C ATOM 1244 O GLU A 84 17.842 0.502 -3.071 1.00 1.34 O ATOM 1245 CB GLU A 84 18.135 -2.465 -1.186 1.00 1.11 C ATOM 1246 CG GLU A 84 18.917 -3.080 -0.043 1.00 1.64 C ATOM 1247 CD GLU A 84 19.120 -4.562 -0.236 1.00 1.84 C ATOM 1248 OE1 GLU A 84 20.014 -4.945 -1.034 1.00 2.22 O ATOM 1249 OE2 GLU A 84 18.398 -5.381 0.379 1.00 2.18 O ATOM 0 H GLU A 84 16.613 -1.083 0.342 1.00 0.79 H new ATOM 0 HA GLU A 84 19.066 -0.554 -1.108 1.00 0.94 H new ATOM 0 HB2 GLU A 84 17.124 -2.873 -1.176 1.00 1.11 H new ATOM 0 HB3 GLU A 84 18.593 -2.771 -2.126 1.00 1.11 H new ATOM 0 HG2 GLU A 84 19.886 -2.588 0.040 1.00 1.64 H new ATOM 0 HG3 GLU A 84 18.389 -2.905 0.894 1.00 1.64 H new ATOM 1256 N ALA A 85 16.190 -1.018 -2.731 1.00 0.92 N ATOM 1257 CA ALA A 85 15.379 -0.704 -3.924 1.00 1.13 C ATOM 1258 C ALA A 85 16.159 -0.899 -5.238 1.00 1.45 C ATOM 1259 O ALA A 85 17.314 -1.356 -5.242 1.00 2.15 O ATOM 1260 CB ALA A 85 14.798 0.712 -3.842 1.00 1.72 C ATOM 0 H ALA A 85 15.772 -1.740 -2.144 1.00 0.92 H new ATOM 0 HA ALA A 85 14.554 -1.417 -3.934 1.00 1.13 H new ATOM 0 HB1 ALA A 85 14.206 0.915 -4.734 1.00 1.72 H new ATOM 0 HB2 ALA A 85 14.164 0.795 -2.959 1.00 1.72 H new ATOM 0 HB3 ALA A 85 15.611 1.435 -3.774 1.00 1.72 H new ATOM 1266 N ALA A 86 15.523 -0.610 -6.335 1.00 1.81 N ATOM 1267 CA ALA A 86 16.174 -0.666 -7.611 1.00 2.61 C ATOM 1268 C ALA A 86 16.488 0.747 -8.027 1.00 2.71 C ATOM 1269 O ALA A 86 15.594 1.436 -8.547 1.00 3.04 O ATOM 1270 CB ALA A 86 15.309 -1.368 -8.647 1.00 3.54 C ATOM 1271 OXT ALA A 86 17.602 1.212 -7.769 1.00 3.10 O ATOM 0 H ALA A 86 14.543 -0.330 -6.371 1.00 1.81 H new ATOM 0 HA ALA A 86 17.093 -1.248 -7.535 1.00 2.61 H new ATOM 0 HB1 ALA A 86 15.833 -1.393 -9.602 1.00 3.54 H new ATOM 0 HB2 ALA A 86 15.104 -2.387 -8.319 1.00 3.54 H new ATOM 0 HB3 ALA A 86 14.369 -0.828 -8.763 1.00 3.54 H new TER 1277 ALA A 86 HETATM 1278 O23 PSR A 87 -9.834 -12.441 -4.892 1.00 1.31 O HETATM 1279 P24 PSR A 87 -8.770 -11.480 -5.507 1.00 1.02 P HETATM 1280 O26 PSR A 87 -8.948 -11.068 -6.994 1.00 1.20 O HETATM 1281 O27 PSR A 87 -7.364 -12.159 -5.362 1.00 0.86 O HETATM 1282 C28 PSR A 87 -6.146 -11.453 -5.843 1.00 0.77 C HETATM 1283 C29 PSR A 87 -4.854 -12.175 -5.398 1.00 0.82 C HETATM 1284 C30 PSR A 87 -3.705 -11.391 -5.947 1.00 0.94 C HETATM 1285 C31 PSR A 87 -4.733 -12.134 -3.867 1.00 0.94 C HETATM 1286 C32 PSR A 87 -4.787 -13.683 -5.972 1.00 0.97 C HETATM 1287 O33 PSR A 87 -4.935 -13.657 -7.402 1.00 1.07 O HETATM 1288 C34 PSR A 87 -5.905 -14.591 -5.410 1.00 1.04 C HETATM 1289 O35 PSR A 87 -6.811 -14.995 -6.156 1.00 1.12 O HETATM 1290 N36 PSR A 87 -5.838 -14.896 -4.139 1.00 1.17 N HETATM 1291 C37 PSR A 87 -6.778 -15.722 -3.388 1.00 1.38 C HETATM 1292 C38 PSR A 87 -6.633 -15.474 -1.881 1.00 1.65 C HETATM 1293 C39 PSR A 87 -6.998 -14.044 -1.463 1.00 1.64 C HETATM 1294 O40 PSR A 87 -7.788 -13.354 -2.118 1.00 2.45 O HETATM 1295 N41 PSR A 87 -6.411 -13.622 -0.357 1.00 1.40 N HETATM 1296 C42 PSR A 87 -6.613 -12.302 0.231 1.00 1.54 C HETATM 1297 C43 PSR A 87 -5.589 -12.000 1.325 1.00 1.34 C HETATM 1298 S1 PSR A 87 -6.005 -10.541 2.160 1.00 1.78 S HETATM 1299 C1 PSR A 87 -5.744 -9.354 0.899 1.00 1.60 C HETATM 1300 O1 PSR A 87 -6.497 -8.384 0.713 1.00 2.22 O HETATM 1301 C2 PSR A 87 -4.442 -9.501 0.105 1.00 1.64 C HETATM 1302 C3 PSR A 87 -4.618 -9.298 -1.385 1.00 1.78 C HETATM 1303 C4 PSR A 87 -3.278 -9.390 -2.071 1.00 1.76 C HETATM 0 HC43 PSR A 87 -2.614 -8.620 -1.677 1.00 1.76 H new HETATM 0 HC42 PSR A 87 -2.843 -10.373 -1.889 1.00 1.76 H new HETATM 0 HC41 PSR A 87 -3.407 -9.244 -3.143 1.00 1.76 H new HETATM 0 HC32 PSR A 87 -5.296 -10.051 -1.787 1.00 1.78 H new HETATM 0 HC31 PSR A 87 -5.071 -8.326 -1.579 1.00 1.78 H new HETATM 0 HC22 PSR A 87 -3.714 -8.780 0.479 1.00 1.64 H new HETATM 0 HC21 PSR A 87 -4.028 -10.493 0.282 1.00 1.64 H new HETATM 0 H432 PSR A 87 -5.546 -12.830 2.030 1.00 1.34 H new HETATM 0 H431 PSR A 87 -4.596 -11.904 0.885 1.00 1.34 H new HETATM 0 H422 PSR A 87 -6.545 -11.543 -0.549 1.00 1.54 H new HETATM 0 H421 PSR A 87 -7.618 -12.241 0.648 1.00 1.54 H new HETATM 0 H411 PSR A 87 -5.774 -14.262 0.118 1.00 1.40 H new HETATM 0 H382 PSR A 87 -7.269 -16.176 -1.342 1.00 1.65 H new HETATM 0 H381 PSR A 87 -5.605 -15.681 -1.583 1.00 1.65 H new HETATM 0 H372 PSR A 87 -7.798 -15.499 -3.702 1.00 1.38 H new HETATM 0 H371 PSR A 87 -6.600 -16.775 -3.607 1.00 1.38 H new HETATM 0 H361 PSR A 87 -5.046 -14.517 -3.619 1.00 1.17 H new HETATM 0 H331 PSR A 87 -5.726 -14.175 -7.658 1.00 1.07 H new HETATM 0 H321 PSR A 87 -3.823 -14.088 -5.666 1.00 0.97 H new HETATM 0 H313 PSR A 87 -4.699 -11.097 -3.532 1.00 0.94 H new HETATM 0 H312 PSR A 87 -5.594 -12.631 -3.421 1.00 0.94 H new HETATM 0 H311 PSR A 87 -3.820 -12.645 -3.560 1.00 0.94 H new HETATM 0 H303 PSR A 87 -3.773 -11.358 -7.034 1.00 0.94 H new HETATM 0 H302 PSR A 87 -3.735 -10.376 -5.551 1.00 0.94 H new HETATM 0 H301 PSR A 87 -2.768 -11.866 -5.656 1.00 0.94 H new HETATM 0 H282 PSR A 87 -6.170 -11.386 -6.931 1.00 0.77 H new HETATM 0 H281 PSR A 87 -6.142 -10.432 -5.461 1.00 0.77 H new