USER MOD reduce.3.24.130724 H: found=0, std=0, add=664, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 664 hydrogens (35 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 82:sc= -1.49! USER MOD Set 1.2: A 48 THR OG1 : rot 66:sc= 0.944 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 161:sc= 1.27 (180deg=0.658) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -112:sc= -2.1! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00884 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 135:sc= 1.25 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= -0.0968 USER MOD Single : A 46 MET CE :methyl -164:sc= -0.39 (180deg=-1.2) USER MOD Single : A 54 SER OG : rot 77:sc= 1.21 USER MOD Single : A 56 TYR OH : rot 77:sc= 0.0554 USER MOD Single : A 59 SER OG : rot 20:sc= 0.521 USER MOD Single : A 70 THR OG1 : rot 180:sc= -1.33 USER MOD Single : A 79 ASN : amide:sc= -0.774 K(o=-0.77,f=0) USER MOD Single : A 87 SXO O33 : rot 8:sc= 0.989 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.517 10.872 1.430 1.00 3.98 N ATOM 2 CA MET A 1 -18.165 11.475 1.446 1.00 3.18 C ATOM 3 C MET A 1 -17.282 10.770 2.466 1.00 2.64 C ATOM 4 O MET A 1 -17.680 10.577 3.613 1.00 2.90 O ATOM 5 CB MET A 1 -18.233 12.972 1.782 1.00 3.46 C ATOM 6 CG MET A 1 -18.891 13.831 0.711 1.00 3.84 C ATOM 7 SD MET A 1 -20.657 13.508 0.527 1.00 4.73 S ATOM 8 CE MET A 1 -21.073 14.656 -0.786 1.00 5.02 C ATOM 0 H1 MET A 1 -20.188 11.535 0.992 1.00 3.98 H new ATOM 0 H2 MET A 1 -19.496 9.988 0.882 1.00 3.98 H new ATOM 0 H3 MET A 1 -19.818 10.669 2.405 1.00 3.98 H new ATOM 0 HA MET A 1 -17.737 11.357 0.451 1.00 3.18 H new ATOM 0 HB2 MET A 1 -18.780 13.097 2.717 1.00 3.46 H new ATOM 0 HB3 MET A 1 -17.221 13.339 1.953 1.00 3.46 H new ATOM 0 HG2 MET A 1 -18.744 14.883 0.957 1.00 3.84 H new ATOM 0 HG3 MET A 1 -18.394 13.654 -0.243 1.00 3.84 H new ATOM 0 HE1 MET A 1 -22.136 14.576 -1.016 1.00 5.02 H new ATOM 0 HE2 MET A 1 -20.846 15.673 -0.466 1.00 5.02 H new ATOM 0 HE3 MET A 1 -20.491 14.418 -1.676 1.00 5.02 H new ATOM 20 N ALA A 2 -16.085 10.384 2.043 1.00 2.32 N ATOM 21 CA ALA A 2 -15.133 9.719 2.924 1.00 1.93 C ATOM 22 C ALA A 2 -13.702 10.005 2.479 1.00 1.46 C ATOM 23 O ALA A 2 -13.470 10.440 1.350 1.00 1.43 O ATOM 24 CB ALA A 2 -15.389 8.219 2.956 1.00 2.06 C ATOM 0 H ALA A 2 -15.749 10.521 1.090 1.00 2.32 H new ATOM 0 HA ALA A 2 -15.267 10.113 3.932 1.00 1.93 H new ATOM 0 HB1 ALA A 2 -14.668 7.741 3.619 1.00 2.06 H new ATOM 0 HB2 ALA A 2 -16.399 8.030 3.321 1.00 2.06 H new ATOM 0 HB3 ALA A 2 -15.284 7.810 1.951 1.00 2.06 H new ATOM 30 N THR A 3 -12.749 9.758 3.364 1.00 1.35 N ATOM 31 CA THR A 3 -11.349 10.006 3.063 1.00 1.09 C ATOM 32 C THR A 3 -10.759 8.850 2.252 1.00 0.90 C ATOM 33 O THR A 3 -10.551 7.755 2.772 1.00 1.14 O ATOM 34 CB THR A 3 -10.560 10.197 4.364 1.00 1.49 C ATOM 35 OG1 THR A 3 -11.261 11.115 5.219 1.00 2.10 O ATOM 36 CG2 THR A 3 -9.156 10.725 4.095 1.00 2.10 C ATOM 0 H THR A 3 -12.921 9.385 4.298 1.00 1.35 H new ATOM 0 HA THR A 3 -11.277 10.916 2.467 1.00 1.09 H new ATOM 0 HB THR A 3 -10.469 9.225 4.849 1.00 1.49 H new ATOM 0 HG1 THR A 3 -10.758 11.236 6.051 1.00 2.10 H new ATOM 0 HG21 THR A 3 -8.626 10.848 5.040 1.00 2.10 H new ATOM 0 HG22 THR A 3 -8.616 10.018 3.466 1.00 2.10 H new ATOM 0 HG23 THR A 3 -9.220 11.687 3.587 1.00 2.10 H new ATOM 44 N LEU A 4 -10.541 9.091 0.964 1.00 0.64 N ATOM 45 CA LEU A 4 -10.000 8.071 0.072 1.00 0.51 C ATOM 46 C LEU A 4 -8.477 7.968 0.196 1.00 0.45 C ATOM 47 O LEU A 4 -7.827 8.841 0.774 1.00 0.52 O ATOM 48 CB LEU A 4 -10.384 8.382 -1.377 1.00 0.57 C ATOM 49 CG LEU A 4 -11.890 8.461 -1.658 1.00 0.58 C ATOM 50 CD1 LEU A 4 -12.140 8.754 -3.127 1.00 0.88 C ATOM 51 CD2 LEU A 4 -12.583 7.170 -1.252 1.00 0.84 C ATOM 0 H LEU A 4 -10.731 9.986 0.513 1.00 0.64 H new ATOM 0 HA LEU A 4 -10.428 7.112 0.364 1.00 0.51 H new ATOM 0 HB2 LEU A 4 -9.929 9.331 -1.659 1.00 0.57 H new ATOM 0 HB3 LEU A 4 -9.951 7.617 -2.022 1.00 0.57 H new ATOM 0 HG LEU A 4 -12.305 9.275 -1.063 1.00 0.58 H new ATOM 0 HD11 LEU A 4 -13.213 8.807 -3.310 1.00 0.88 H new ATOM 0 HD12 LEU A 4 -11.679 9.706 -3.392 1.00 0.88 H new ATOM 0 HD13 LEU A 4 -11.707 7.960 -3.735 1.00 0.88 H new ATOM 0 HD21 LEU A 4 -13.650 7.249 -1.460 1.00 0.84 H new ATOM 0 HD22 LEU A 4 -12.163 6.338 -1.818 1.00 0.84 H new ATOM 0 HD23 LEU A 4 -12.433 6.996 -0.186 1.00 0.84 H new ATOM 63 N LEU A 5 -7.918 6.901 -0.360 1.00 0.39 N ATOM 64 CA LEU A 5 -6.477 6.672 -0.333 1.00 0.35 C ATOM 65 C LEU A 5 -5.818 7.411 -1.500 1.00 0.35 C ATOM 66 O LEU A 5 -6.184 7.194 -2.655 1.00 0.41 O ATOM 67 CB LEU A 5 -6.210 5.165 -0.444 1.00 0.38 C ATOM 68 CG LEU A 5 -5.008 4.627 0.343 1.00 0.58 C ATOM 69 CD1 LEU A 5 -4.910 3.114 0.200 1.00 1.00 C ATOM 70 CD2 LEU A 5 -3.712 5.280 -0.107 1.00 0.98 C ATOM 0 H LEU A 5 -8.446 6.173 -0.840 1.00 0.39 H new ATOM 0 HA LEU A 5 -6.058 7.047 0.601 1.00 0.35 H new ATOM 0 HB2 LEU A 5 -7.102 4.634 -0.111 1.00 0.38 H new ATOM 0 HB3 LEU A 5 -6.067 4.920 -1.496 1.00 0.38 H new ATOM 0 HG LEU A 5 -5.164 4.875 1.393 1.00 0.58 H new ATOM 0 HD11 LEU A 5 -4.052 2.750 0.765 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -5.820 2.653 0.584 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -4.788 2.855 -0.852 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -2.881 4.876 0.471 1.00 0.98 H new ATOM 0 HD22 LEU A 5 -3.550 5.077 -1.166 1.00 0.98 H new ATOM 0 HD23 LEU A 5 -3.773 6.357 0.050 1.00 0.98 H new ATOM 82 N THR A 6 -4.853 8.276 -1.204 1.00 0.39 N ATOM 83 CA THR A 6 -4.201 9.065 -2.245 1.00 0.49 C ATOM 84 C THR A 6 -2.786 8.552 -2.533 1.00 0.42 C ATOM 85 O THR A 6 -2.286 7.668 -1.834 1.00 0.41 O ATOM 86 CB THR A 6 -4.124 10.559 -1.861 1.00 0.69 C ATOM 87 OG1 THR A 6 -3.290 10.729 -0.709 1.00 1.21 O ATOM 88 CG2 THR A 6 -5.506 11.125 -1.568 1.00 1.03 C ATOM 0 H THR A 6 -4.507 8.448 -0.260 1.00 0.39 H new ATOM 0 HA THR A 6 -4.811 8.958 -3.142 1.00 0.49 H new ATOM 0 HB THR A 6 -3.699 11.098 -2.707 1.00 0.69 H new ATOM 0 HG1 THR A 6 -3.837 11.015 0.052 1.00 1.21 H new ATOM 0 HG21 THR A 6 -5.419 12.178 -1.301 1.00 1.03 H new ATOM 0 HG22 THR A 6 -6.135 11.026 -2.453 1.00 1.03 H new ATOM 0 HG23 THR A 6 -5.956 10.577 -0.740 1.00 1.03 H new ATOM 96 N THR A 7 -2.149 9.116 -3.560 1.00 0.47 N ATOM 97 CA THR A 7 -0.772 8.767 -3.899 1.00 0.45 C ATOM 98 C THR A 7 0.165 9.052 -2.732 1.00 0.34 C ATOM 99 O THR A 7 0.868 8.165 -2.245 1.00 0.33 O ATOM 100 CB THR A 7 -0.288 9.554 -5.131 1.00 0.59 C ATOM 101 OG1 THR A 7 -0.729 10.916 -5.048 1.00 1.30 O ATOM 102 CG2 THR A 7 -0.793 8.923 -6.417 1.00 1.06 C ATOM 0 H THR A 7 -2.567 9.817 -4.171 1.00 0.47 H new ATOM 0 HA THR A 7 -0.757 7.701 -4.124 1.00 0.45 H new ATOM 0 HB THR A 7 0.802 9.527 -5.144 1.00 0.59 H new ATOM 0 HG1 THR A 7 -0.416 11.410 -5.834 1.00 1.30 H new ATOM 0 HG21 THR A 7 -0.436 9.500 -7.270 1.00 1.06 H new ATOM 0 HG22 THR A 7 -0.423 7.900 -6.490 1.00 1.06 H new ATOM 0 HG23 THR A 7 -1.883 8.915 -6.415 1.00 1.06 H new ATOM 110 N ASP A 8 0.158 10.302 -2.286 1.00 0.41 N ATOM 111 CA ASP A 8 1.041 10.746 -1.214 1.00 0.46 C ATOM 112 C ASP A 8 0.741 10.008 0.084 1.00 0.40 C ATOM 113 O ASP A 8 1.660 9.630 0.806 1.00 0.48 O ATOM 114 CB ASP A 8 0.919 12.258 -1.009 1.00 0.64 C ATOM 115 CG ASP A 8 1.934 12.796 -0.014 1.00 1.36 C ATOM 116 OD1 ASP A 8 3.133 12.833 -0.342 1.00 1.63 O ATOM 117 OD2 ASP A 8 1.527 13.177 1.106 1.00 2.19 O ATOM 0 H ASP A 8 -0.454 11.031 -2.653 1.00 0.41 H new ATOM 0 HA ASP A 8 2.066 10.515 -1.505 1.00 0.46 H new ATOM 0 HB2 ASP A 8 1.051 12.763 -1.966 1.00 0.64 H new ATOM 0 HB3 ASP A 8 -0.086 12.494 -0.660 1.00 0.64 H new ATOM 122 N ASP A 9 -0.541 9.769 0.354 1.00 0.40 N ATOM 123 CA ASP A 9 -0.951 9.040 1.557 1.00 0.44 C ATOM 124 C ASP A 9 -0.374 7.631 1.545 1.00 0.38 C ATOM 125 O ASP A 9 0.153 7.158 2.552 1.00 0.44 O ATOM 126 CB ASP A 9 -2.475 8.962 1.662 1.00 0.58 C ATOM 127 CG ASP A 9 -3.031 9.722 2.854 1.00 0.86 C ATOM 128 OD1 ASP A 9 -3.130 9.130 3.946 1.00 1.12 O ATOM 129 OD2 ASP A 9 -3.352 10.927 2.705 1.00 1.12 O ATOM 0 H ASP A 9 -1.314 10.068 -0.241 1.00 0.40 H new ATOM 0 HA ASP A 9 -0.568 9.584 2.420 1.00 0.44 H new ATOM 0 HB2 ASP A 9 -2.917 9.359 0.748 1.00 0.58 H new ATOM 0 HB3 ASP A 9 -2.775 7.917 1.733 1.00 0.58 H new ATOM 134 N LEU A 10 -0.468 6.970 0.396 1.00 0.35 N ATOM 135 CA LEU A 10 0.112 5.644 0.228 1.00 0.37 C ATOM 136 C LEU A 10 1.627 5.716 0.396 1.00 0.37 C ATOM 137 O LEU A 10 2.225 4.911 1.110 1.00 0.42 O ATOM 138 CB LEU A 10 -0.237 5.081 -1.156 1.00 0.42 C ATOM 139 CG LEU A 10 0.231 3.648 -1.421 1.00 0.58 C ATOM 140 CD1 LEU A 10 -0.427 2.677 -0.450 1.00 1.08 C ATOM 141 CD2 LEU A 10 -0.064 3.250 -2.860 1.00 0.79 C ATOM 0 H LEU A 10 -0.941 7.332 -0.432 1.00 0.35 H new ATOM 0 HA LEU A 10 -0.301 4.981 0.988 1.00 0.37 H new ATOM 0 HB2 LEU A 10 -1.319 5.121 -1.283 1.00 0.42 H new ATOM 0 HB3 LEU A 10 0.197 5.733 -1.914 1.00 0.42 H new ATOM 0 HG LEU A 10 1.309 3.605 -1.265 1.00 0.58 H new ATOM 0 HD11 LEU A 10 -0.080 1.665 -0.657 1.00 1.08 H new ATOM 0 HD12 LEU A 10 -0.163 2.950 0.572 1.00 1.08 H new ATOM 0 HD13 LEU A 10 -1.510 2.721 -0.569 1.00 1.08 H new ATOM 0 HD21 LEU A 10 0.275 2.228 -3.032 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -1.137 3.312 -3.042 1.00 0.79 H new ATOM 0 HD23 LEU A 10 0.458 3.924 -3.538 1.00 0.79 H new ATOM 153 N ARG A 11 2.230 6.701 -0.258 1.00 0.37 N ATOM 154 CA ARG A 11 3.669 6.927 -0.174 1.00 0.45 C ATOM 155 C ARG A 11 4.115 7.094 1.277 1.00 0.48 C ATOM 156 O ARG A 11 5.144 6.556 1.686 1.00 0.60 O ATOM 157 CB ARG A 11 4.051 8.158 -1.005 1.00 0.52 C ATOM 158 CG ARG A 11 5.513 8.555 -0.887 1.00 0.67 C ATOM 159 CD ARG A 11 5.904 9.579 -1.945 1.00 0.85 C ATOM 160 NE ARG A 11 5.086 10.792 -1.883 1.00 1.04 N ATOM 161 CZ ARG A 11 5.107 11.751 -2.812 1.00 1.36 C ATOM 162 NH1 ARG A 11 5.891 11.632 -3.882 1.00 1.64 N ATOM 163 NH2 ARG A 11 4.349 12.830 -2.668 1.00 2.17 N ATOM 0 H ARG A 11 1.739 7.363 -0.859 1.00 0.37 H new ATOM 0 HA ARG A 11 4.182 6.054 -0.578 1.00 0.45 H new ATOM 0 HB2 ARG A 11 3.822 7.962 -2.052 1.00 0.52 H new ATOM 0 HB3 ARG A 11 3.431 8.999 -0.695 1.00 0.52 H new ATOM 0 HG2 ARG A 11 5.700 8.967 0.105 1.00 0.67 H new ATOM 0 HG3 ARG A 11 6.140 7.669 -0.988 1.00 0.67 H new ATOM 0 HD2 ARG A 11 6.953 9.846 -1.817 1.00 0.85 H new ATOM 0 HD3 ARG A 11 5.807 9.130 -2.933 1.00 0.85 H new ATOM 0 HE ARG A 11 4.464 10.911 -1.084 1.00 1.04 H new ATOM 0 HH11 ARG A 11 6.479 10.806 -3.994 1.00 1.64 H new ATOM 0 HH12 ARG A 11 5.904 12.367 -4.589 1.00 1.64 H new ATOM 0 HH21 ARG A 11 3.750 12.927 -1.848 1.00 2.17 H new ATOM 0 HH22 ARG A 11 4.365 13.563 -3.377 1.00 2.17 H new ATOM 177 N ARG A 12 3.332 7.831 2.051 1.00 0.43 N ATOM 178 CA ARG A 12 3.645 8.053 3.456 1.00 0.46 C ATOM 179 C ARG A 12 3.505 6.765 4.253 1.00 0.44 C ATOM 180 O ARG A 12 4.370 6.439 5.057 1.00 0.46 O ATOM 181 CB ARG A 12 2.750 9.136 4.069 1.00 0.53 C ATOM 182 CG ARG A 12 2.902 10.506 3.426 1.00 0.91 C ATOM 183 CD ARG A 12 4.345 10.983 3.455 1.00 1.49 C ATOM 184 NE ARG A 12 4.863 11.114 4.818 1.00 2.06 N ATOM 185 CZ ARG A 12 6.063 11.612 5.112 1.00 2.93 C ATOM 186 NH1 ARG A 12 6.856 12.054 4.146 1.00 3.32 N ATOM 187 NH2 ARG A 12 6.462 11.677 6.377 1.00 3.66 N ATOM 0 H ARG A 12 2.476 8.285 1.731 1.00 0.43 H new ATOM 0 HA ARG A 12 4.680 8.393 3.503 1.00 0.46 H new ATOM 0 HB2 ARG A 12 1.710 8.822 3.987 1.00 0.53 H new ATOM 0 HB3 ARG A 12 2.975 9.219 5.132 1.00 0.53 H new ATOM 0 HG2 ARG A 12 2.553 10.465 2.394 1.00 0.91 H new ATOM 0 HG3 ARG A 12 2.270 11.225 3.948 1.00 0.91 H new ATOM 0 HD2 ARG A 12 4.968 10.282 2.899 1.00 1.49 H new ATOM 0 HD3 ARG A 12 4.417 11.945 2.948 1.00 1.49 H new ATOM 0 HE ARG A 12 4.270 10.806 5.588 1.00 2.06 H new ATOM 0 HH11 ARG A 12 6.548 12.013 3.175 1.00 3.32 H new ATOM 0 HH12 ARG A 12 7.774 12.435 4.374 1.00 3.32 H new ATOM 0 HH21 ARG A 12 5.850 11.346 7.123 1.00 3.66 H new ATOM 0 HH22 ARG A 12 7.381 12.058 6.603 1.00 3.66 H new ATOM 201 N ALA A 13 2.434 6.019 3.991 1.00 0.43 N ATOM 202 CA ALA A 13 2.113 4.831 4.777 1.00 0.44 C ATOM 203 C ALA A 13 3.224 3.788 4.711 1.00 0.43 C ATOM 204 O ALA A 13 3.563 3.170 5.721 1.00 0.47 O ATOM 205 CB ALA A 13 0.796 4.233 4.314 1.00 0.49 C ATOM 0 H ALA A 13 1.773 6.217 3.239 1.00 0.43 H new ATOM 0 HA ALA A 13 2.018 5.141 5.818 1.00 0.44 H new ATOM 0 HB1 ALA A 13 0.569 3.348 4.909 1.00 0.49 H new ATOM 0 HB2 ALA A 13 -0.000 4.967 4.438 1.00 0.49 H new ATOM 0 HB3 ALA A 13 0.873 3.954 3.263 1.00 0.49 H new ATOM 211 N LEU A 14 3.787 3.594 3.524 1.00 0.41 N ATOM 212 CA LEU A 14 4.907 2.671 3.353 1.00 0.45 C ATOM 213 C LEU A 14 6.093 3.096 4.217 1.00 0.47 C ATOM 214 O LEU A 14 6.698 2.275 4.915 1.00 0.53 O ATOM 215 CB LEU A 14 5.330 2.599 1.879 1.00 0.49 C ATOM 216 CG LEU A 14 4.588 1.573 1.008 1.00 0.51 C ATOM 217 CD1 LEU A 14 4.772 0.165 1.552 1.00 0.79 C ATOM 218 CD2 LEU A 14 3.109 1.910 0.896 1.00 0.70 C ATOM 0 H LEU A 14 3.489 4.061 2.667 1.00 0.41 H new ATOM 0 HA LEU A 14 4.580 1.681 3.671 1.00 0.45 H new ATOM 0 HB2 LEU A 14 5.195 3.586 1.436 1.00 0.49 H new ATOM 0 HB3 LEU A 14 6.396 2.375 1.839 1.00 0.49 H new ATOM 0 HG LEU A 14 5.021 1.616 0.009 1.00 0.51 H new ATOM 0 HD11 LEU A 14 4.237 -0.543 0.918 1.00 0.79 H new ATOM 0 HD12 LEU A 14 5.833 -0.086 1.561 1.00 0.79 H new ATOM 0 HD13 LEU A 14 4.378 0.113 2.567 1.00 0.79 H new ATOM 0 HD21 LEU A 14 2.612 1.166 0.274 1.00 0.70 H new ATOM 0 HD22 LEU A 14 2.660 1.911 1.889 1.00 0.70 H new ATOM 0 HD23 LEU A 14 2.994 2.895 0.445 1.00 0.70 H new ATOM 230 N VAL A 15 6.399 4.390 4.186 1.00 0.50 N ATOM 231 CA VAL A 15 7.512 4.938 4.952 1.00 0.57 C ATOM 232 C VAL A 15 7.229 4.863 6.452 1.00 0.60 C ATOM 233 O VAL A 15 8.069 4.406 7.223 1.00 0.71 O ATOM 234 CB VAL A 15 7.799 6.406 4.562 1.00 0.60 C ATOM 235 CG1 VAL A 15 9.001 6.943 5.335 1.00 0.70 C ATOM 236 CG2 VAL A 15 8.031 6.525 3.061 1.00 0.60 C ATOM 0 H VAL A 15 5.889 5.081 3.636 1.00 0.50 H new ATOM 0 HA VAL A 15 8.389 4.335 4.718 1.00 0.57 H new ATOM 0 HB VAL A 15 6.928 7.007 4.824 1.00 0.60 H new ATOM 0 HG11 VAL A 15 9.187 7.978 5.046 1.00 0.70 H new ATOM 0 HG12 VAL A 15 8.796 6.896 6.405 1.00 0.70 H new ATOM 0 HG13 VAL A 15 9.879 6.339 5.107 1.00 0.70 H new ATOM 0 HG21 VAL A 15 8.231 7.565 2.805 1.00 0.60 H new ATOM 0 HG22 VAL A 15 8.884 5.910 2.775 1.00 0.60 H new ATOM 0 HG23 VAL A 15 7.143 6.185 2.528 1.00 0.60 H new ATOM 246 N GLU A 16 6.034 5.303 6.849 1.00 0.59 N ATOM 247 CA GLU A 16 5.642 5.338 8.260 1.00 0.70 C ATOM 248 C GLU A 16 5.727 3.953 8.901 1.00 0.75 C ATOM 249 O GLU A 16 5.981 3.830 10.099 1.00 0.92 O ATOM 250 CB GLU A 16 4.215 5.878 8.405 1.00 0.86 C ATOM 251 CG GLU A 16 4.042 7.310 7.922 1.00 0.96 C ATOM 252 CD GLU A 16 2.607 7.785 8.011 1.00 1.17 C ATOM 253 OE1 GLU A 16 1.808 7.470 7.106 1.00 1.28 O ATOM 254 OE2 GLU A 16 2.276 8.488 8.987 1.00 1.49 O ATOM 0 H GLU A 16 5.316 5.642 6.209 1.00 0.59 H new ATOM 0 HA GLU A 16 6.338 6.000 8.775 1.00 0.70 H new ATOM 0 HB2 GLU A 16 3.535 5.233 7.848 1.00 0.86 H new ATOM 0 HB3 GLU A 16 3.921 5.821 9.453 1.00 0.86 H new ATOM 0 HG2 GLU A 16 4.676 7.969 8.515 1.00 0.96 H new ATOM 0 HG3 GLU A 16 4.382 7.385 6.889 1.00 0.96 H new ATOM 261 N SER A 17 5.516 2.918 8.102 1.00 0.68 N ATOM 262 CA SER A 17 5.556 1.553 8.604 1.00 0.78 C ATOM 263 C SER A 17 6.993 1.037 8.705 1.00 0.80 C ATOM 264 O SER A 17 7.435 0.596 9.767 1.00 1.05 O ATOM 265 CB SER A 17 4.738 0.644 7.689 1.00 0.81 C ATOM 266 OG SER A 17 3.428 1.157 7.508 1.00 1.25 O ATOM 0 H SER A 17 5.316 2.997 7.105 1.00 0.68 H new ATOM 0 HA SER A 17 5.127 1.546 9.606 1.00 0.78 H new ATOM 0 HB2 SER A 17 5.234 0.552 6.723 1.00 0.81 H new ATOM 0 HB3 SER A 17 4.685 -0.357 8.117 1.00 0.81 H new ATOM 0 HG SER A 17 3.441 1.850 6.815 1.00 1.25 H new ATOM 272 N ALA A 18 7.723 1.105 7.602 1.00 0.74 N ATOM 273 CA ALA A 18 9.060 0.540 7.544 1.00 0.87 C ATOM 274 C ALA A 18 10.092 1.477 8.158 1.00 1.11 C ATOM 275 O ALA A 18 10.714 1.156 9.168 1.00 1.68 O ATOM 276 CB ALA A 18 9.423 0.216 6.104 1.00 1.09 C ATOM 0 H ALA A 18 7.411 1.546 6.736 1.00 0.74 H new ATOM 0 HA ALA A 18 9.065 -0.379 8.130 1.00 0.87 H new ATOM 0 HB1 ALA A 18 10.427 -0.207 6.068 1.00 1.09 H new ATOM 0 HB2 ALA A 18 8.711 -0.505 5.703 1.00 1.09 H new ATOM 0 HB3 ALA A 18 9.392 1.127 5.507 1.00 1.09 H new ATOM 282 N GLY A 19 10.262 2.639 7.553 1.00 1.18 N ATOM 283 CA GLY A 19 11.294 3.555 7.996 1.00 1.63 C ATOM 284 C GLY A 19 12.564 3.404 7.185 1.00 1.60 C ATOM 285 O GLY A 19 13.537 4.131 7.395 1.00 2.14 O ATOM 0 H GLY A 19 9.706 2.967 6.763 1.00 1.18 H new ATOM 0 HA2 GLY A 19 10.930 4.579 7.915 1.00 1.63 H new ATOM 0 HA3 GLY A 19 11.511 3.376 9.049 1.00 1.63 H new ATOM 289 N GLU A 20 12.555 2.449 6.263 1.00 1.86 N ATOM 290 CA GLU A 20 13.687 2.227 5.371 1.00 2.28 C ATOM 291 C GLU A 20 13.852 3.428 4.446 1.00 2.06 C ATOM 292 O GLU A 20 13.032 3.648 3.558 1.00 2.51 O ATOM 293 CB GLU A 20 13.471 0.963 4.532 1.00 3.28 C ATOM 294 CG GLU A 20 12.985 -0.239 5.328 1.00 4.13 C ATOM 295 CD GLU A 20 13.930 -0.632 6.444 1.00 4.94 C ATOM 296 OE1 GLU A 20 15.123 -0.853 6.166 1.00 5.32 O ATOM 297 OE2 GLU A 20 13.481 -0.724 7.605 1.00 5.47 O ATOM 0 H GLU A 20 11.772 1.813 6.113 1.00 1.86 H new ATOM 0 HA GLU A 20 14.586 2.099 5.974 1.00 2.28 H new ATOM 0 HB2 GLU A 20 12.747 1.181 3.747 1.00 3.28 H new ATOM 0 HB3 GLU A 20 14.408 0.703 4.039 1.00 3.28 H new ATOM 0 HG2 GLU A 20 12.005 -0.016 5.751 1.00 4.13 H new ATOM 0 HG3 GLU A 20 12.856 -1.086 4.654 1.00 4.13 H new ATOM 304 N THR A 21 14.892 4.217 4.667 1.00 2.21 N ATOM 305 CA THR A 21 15.106 5.415 3.875 1.00 2.61 C ATOM 306 C THR A 21 16.505 5.406 3.257 1.00 2.53 C ATOM 307 O THR A 21 17.122 6.451 3.041 1.00 3.19 O ATOM 308 CB THR A 21 14.914 6.683 4.736 1.00 3.61 C ATOM 309 OG1 THR A 21 13.810 6.492 5.638 1.00 3.97 O ATOM 310 CG2 THR A 21 14.645 7.904 3.859 1.00 4.47 C ATOM 0 H THR A 21 15.597 4.050 5.385 1.00 2.21 H new ATOM 0 HA THR A 21 14.368 5.427 3.073 1.00 2.61 H new ATOM 0 HB THR A 21 15.830 6.855 5.300 1.00 3.61 H new ATOM 0 HG1 THR A 21 13.691 7.297 6.184 1.00 3.97 H new ATOM 0 HG21 THR A 21 14.514 8.783 4.490 1.00 4.47 H new ATOM 0 HG22 THR A 21 15.489 8.062 3.187 1.00 4.47 H new ATOM 0 HG23 THR A 21 13.741 7.739 3.273 1.00 4.47 H new ATOM 318 N ASP A 22 16.994 4.216 2.952 1.00 2.22 N ATOM 319 CA ASP A 22 18.296 4.073 2.327 1.00 2.50 C ATOM 320 C ASP A 22 18.178 3.311 1.013 1.00 2.35 C ATOM 321 O ASP A 22 17.675 2.189 0.972 1.00 2.83 O ATOM 322 CB ASP A 22 19.289 3.372 3.270 1.00 3.16 C ATOM 323 CG ASP A 22 18.889 1.955 3.641 1.00 3.77 C ATOM 324 OD1 ASP A 22 17.900 1.785 4.384 1.00 4.40 O ATOM 325 OD2 ASP A 22 19.581 1.004 3.210 1.00 4.01 O ATOM 0 H ASP A 22 16.509 3.336 3.127 1.00 2.22 H new ATOM 0 HA ASP A 22 18.679 5.071 2.116 1.00 2.50 H new ATOM 0 HB2 ASP A 22 20.271 3.350 2.797 1.00 3.16 H new ATOM 0 HB3 ASP A 22 19.388 3.962 4.181 1.00 3.16 H new ATOM 330 N GLY A 23 18.592 3.953 -0.071 1.00 2.30 N ATOM 331 CA GLY A 23 18.606 3.292 -1.361 1.00 2.50 C ATOM 332 C GLY A 23 17.286 3.414 -2.104 1.00 2.18 C ATOM 333 O GLY A 23 17.266 3.660 -3.310 1.00 2.54 O ATOM 0 H GLY A 23 18.918 4.919 -0.080 1.00 2.30 H new ATOM 0 HA2 GLY A 23 19.402 3.717 -1.973 1.00 2.50 H new ATOM 0 HA3 GLY A 23 18.841 2.237 -1.220 1.00 2.50 H new ATOM 337 N THR A 24 16.183 3.241 -1.388 1.00 1.95 N ATOM 338 CA THR A 24 14.858 3.292 -1.991 1.00 2.00 C ATOM 339 C THR A 24 14.253 4.693 -1.886 1.00 1.78 C ATOM 340 O THR A 24 14.080 5.240 -0.792 1.00 1.91 O ATOM 341 CB THR A 24 13.911 2.249 -1.344 1.00 2.29 C ATOM 342 OG1 THR A 24 12.590 2.358 -1.889 1.00 3.02 O ATOM 343 CG2 THR A 24 13.856 2.405 0.169 1.00 2.19 C ATOM 0 H THR A 24 16.180 3.063 -0.384 1.00 1.95 H new ATOM 0 HA THR A 24 14.972 3.048 -3.047 1.00 2.00 H new ATOM 0 HB THR A 24 14.313 1.262 -1.572 1.00 2.29 H new ATOM 0 HG1 THR A 24 12.245 1.463 -2.092 1.00 3.02 H new ATOM 0 HG21 THR A 24 13.182 1.657 0.588 1.00 2.19 H new ATOM 0 HG22 THR A 24 14.854 2.268 0.585 1.00 2.19 H new ATOM 0 HG23 THR A 24 13.492 3.402 0.419 1.00 2.19 H new ATOM 351 N ASP A 25 13.973 5.291 -3.035 1.00 1.72 N ATOM 352 CA ASP A 25 13.340 6.598 -3.069 1.00 1.73 C ATOM 353 C ASP A 25 11.955 6.505 -3.686 1.00 1.40 C ATOM 354 O ASP A 25 11.810 6.208 -4.872 1.00 1.55 O ATOM 355 CB ASP A 25 14.171 7.613 -3.859 1.00 2.18 C ATOM 356 CG ASP A 25 15.458 8.003 -3.161 1.00 2.30 C ATOM 357 OD1 ASP A 25 15.394 8.609 -2.069 1.00 2.76 O ATOM 358 OD2 ASP A 25 16.542 7.730 -3.721 1.00 2.59 O ATOM 0 H ASP A 25 14.174 4.892 -3.952 1.00 1.72 H new ATOM 0 HA ASP A 25 13.263 6.940 -2.037 1.00 1.73 H new ATOM 0 HB2 ASP A 25 14.408 7.196 -4.838 1.00 2.18 H new ATOM 0 HB3 ASP A 25 13.573 8.508 -4.031 1.00 2.18 H new ATOM 363 N LEU A 26 10.940 6.773 -2.879 1.00 1.15 N ATOM 364 CA LEU A 26 9.561 6.791 -3.359 1.00 1.01 C ATOM 365 C LEU A 26 9.187 8.188 -3.846 1.00 1.04 C ATOM 366 O LEU A 26 8.015 8.495 -4.055 1.00 1.18 O ATOM 367 CB LEU A 26 8.582 6.344 -2.263 1.00 1.12 C ATOM 368 CG LEU A 26 8.604 4.850 -1.918 1.00 0.89 C ATOM 369 CD1 LEU A 26 9.843 4.485 -1.116 1.00 1.28 C ATOM 370 CD2 LEU A 26 7.344 4.464 -1.159 1.00 1.60 C ATOM 0 H LEU A 26 11.043 6.982 -1.886 1.00 1.15 H new ATOM 0 HA LEU A 26 9.490 6.088 -4.189 1.00 1.01 H new ATOM 0 HB2 LEU A 26 8.797 6.910 -1.357 1.00 1.12 H new ATOM 0 HB3 LEU A 26 7.572 6.611 -2.573 1.00 1.12 H new ATOM 0 HG LEU A 26 8.637 4.290 -2.853 1.00 0.89 H new ATOM 0 HD11 LEU A 26 9.828 3.419 -0.888 1.00 1.28 H new ATOM 0 HD12 LEU A 26 10.735 4.719 -1.697 1.00 1.28 H new ATOM 0 HD13 LEU A 26 9.856 5.055 -0.187 1.00 1.28 H new ATOM 0 HD21 LEU A 26 7.374 3.401 -0.921 1.00 1.60 H new ATOM 0 HD22 LEU A 26 7.284 5.041 -0.236 1.00 1.60 H new ATOM 0 HD23 LEU A 26 6.470 4.673 -1.775 1.00 1.60 H new ATOM 382 N SER A 27 10.197 9.022 -4.040 1.00 1.09 N ATOM 383 CA SER A 27 9.992 10.394 -4.486 1.00 1.24 C ATOM 384 C SER A 27 9.850 10.460 -6.007 1.00 1.33 C ATOM 385 O SER A 27 9.889 11.535 -6.604 1.00 1.85 O ATOM 386 CB SER A 27 11.167 11.255 -4.037 1.00 1.39 C ATOM 387 OG SER A 27 11.433 11.063 -2.658 1.00 2.08 O ATOM 0 H SER A 27 11.175 8.771 -3.895 1.00 1.09 H new ATOM 0 HA SER A 27 9.070 10.770 -4.042 1.00 1.24 H new ATOM 0 HB2 SER A 27 12.052 11.004 -4.621 1.00 1.39 H new ATOM 0 HB3 SER A 27 10.947 12.306 -4.227 1.00 1.39 H new ATOM 0 HG SER A 27 12.191 11.623 -2.390 1.00 2.08 H new ATOM 393 N GLY A 28 9.695 9.303 -6.628 1.00 1.34 N ATOM 394 CA GLY A 28 9.549 9.253 -8.064 1.00 1.58 C ATOM 395 C GLY A 28 8.429 8.335 -8.492 1.00 1.41 C ATOM 396 O GLY A 28 7.268 8.560 -8.151 1.00 1.84 O ATOM 0 H GLY A 28 9.668 8.396 -6.162 1.00 1.34 H new ATOM 0 HA2 GLY A 28 9.359 10.257 -8.443 1.00 1.58 H new ATOM 0 HA3 GLY A 28 10.484 8.915 -8.511 1.00 1.58 H new ATOM 400 N ASP A 29 8.781 7.289 -9.223 1.00 1.35 N ATOM 401 CA ASP A 29 7.796 6.347 -9.732 1.00 1.28 C ATOM 402 C ASP A 29 7.889 5.028 -8.987 1.00 1.21 C ATOM 403 O ASP A 29 8.851 4.275 -9.141 1.00 1.84 O ATOM 404 CB ASP A 29 7.975 6.135 -11.238 1.00 1.54 C ATOM 405 CG ASP A 29 7.475 7.318 -12.040 1.00 2.18 C ATOM 406 OD1 ASP A 29 8.240 8.294 -12.213 1.00 2.64 O ATOM 407 OD2 ASP A 29 6.312 7.283 -12.492 1.00 2.77 O ATOM 0 H ASP A 29 9.744 7.070 -9.478 1.00 1.35 H new ATOM 0 HA ASP A 29 6.803 6.765 -9.566 1.00 1.28 H new ATOM 0 HB2 ASP A 29 9.029 5.967 -11.458 1.00 1.54 H new ATOM 0 HB3 ASP A 29 7.439 5.237 -11.544 1.00 1.54 H new ATOM 412 N PHE A 30 6.886 4.770 -8.162 1.00 0.72 N ATOM 413 CA PHE A 30 6.881 3.599 -7.297 1.00 0.64 C ATOM 414 C PHE A 30 5.670 2.714 -7.573 1.00 0.53 C ATOM 415 O PHE A 30 5.736 1.501 -7.412 1.00 0.50 O ATOM 416 CB PHE A 30 6.908 4.035 -5.820 1.00 0.64 C ATOM 417 CG PHE A 30 5.696 4.818 -5.374 1.00 0.57 C ATOM 418 CD1 PHE A 30 5.456 6.086 -5.877 1.00 0.76 C ATOM 419 CD2 PHE A 30 4.799 4.288 -4.460 1.00 0.70 C ATOM 420 CE1 PHE A 30 4.347 6.809 -5.477 1.00 0.92 C ATOM 421 CE2 PHE A 30 3.689 5.008 -4.056 1.00 0.87 C ATOM 422 CZ PHE A 30 3.464 6.255 -4.541 1.00 0.92 C ATOM 0 H PHE A 30 6.059 5.360 -8.073 1.00 0.72 H new ATOM 0 HA PHE A 30 7.775 3.013 -7.510 1.00 0.64 H new ATOM 0 HB2 PHE A 30 7.001 3.147 -5.194 1.00 0.64 H new ATOM 0 HB3 PHE A 30 7.798 4.640 -5.650 1.00 0.64 H new ATOM 0 HD1 PHE A 30 6.144 6.516 -6.591 1.00 0.76 H new ATOM 0 HD2 PHE A 30 4.969 3.300 -4.058 1.00 0.70 H new ATOM 0 HE1 PHE A 30 4.163 7.793 -5.883 1.00 0.92 H new ATOM 0 HE2 PHE A 30 2.997 4.574 -3.350 1.00 0.87 H new ATOM 0 HZ PHE A 30 2.606 6.819 -4.206 1.00 0.92 H new ATOM 432 N LEU A 31 4.563 3.333 -7.986 1.00 0.50 N ATOM 433 CA LEU A 31 3.314 2.615 -8.244 1.00 0.45 C ATOM 434 C LEU A 31 3.478 1.505 -9.280 1.00 0.41 C ATOM 435 O LEU A 31 2.780 0.491 -9.226 1.00 0.43 O ATOM 436 CB LEU A 31 2.225 3.588 -8.698 1.00 0.52 C ATOM 437 CG LEU A 31 1.744 4.570 -7.627 1.00 0.54 C ATOM 438 CD1 LEU A 31 0.635 5.456 -8.172 1.00 0.78 C ATOM 439 CD2 LEU A 31 1.269 3.819 -6.392 1.00 0.43 C ATOM 0 H LEU A 31 4.507 4.338 -8.150 1.00 0.50 H new ATOM 0 HA LEU A 31 3.022 2.145 -7.305 1.00 0.45 H new ATOM 0 HB2 LEU A 31 2.600 4.157 -9.549 1.00 0.52 H new ATOM 0 HB3 LEU A 31 1.370 3.012 -9.052 1.00 0.52 H new ATOM 0 HG LEU A 31 2.582 5.207 -7.343 1.00 0.54 H new ATOM 0 HD11 LEU A 31 0.307 6.147 -7.396 1.00 0.78 H new ATOM 0 HD12 LEU A 31 1.007 6.021 -9.027 1.00 0.78 H new ATOM 0 HD13 LEU A 31 -0.205 4.836 -8.485 1.00 0.78 H new ATOM 0 HD21 LEU A 31 0.930 4.532 -5.640 1.00 0.43 H new ATOM 0 HD22 LEU A 31 0.445 3.158 -6.662 1.00 0.43 H new ATOM 0 HD23 LEU A 31 2.090 3.228 -5.987 1.00 0.43 H new ATOM 451 N ASP A 32 4.400 1.696 -10.213 1.00 0.41 N ATOM 452 CA ASP A 32 4.585 0.756 -11.310 1.00 0.43 C ATOM 453 C ASP A 32 5.607 -0.318 -10.951 1.00 0.42 C ATOM 454 O ASP A 32 5.662 -1.370 -11.589 1.00 0.51 O ATOM 455 CB ASP A 32 5.016 1.500 -12.579 1.00 0.56 C ATOM 456 CG ASP A 32 6.306 2.278 -12.393 1.00 1.39 C ATOM 457 OD1 ASP A 32 6.314 3.224 -11.576 1.00 2.29 O ATOM 458 OD2 ASP A 32 7.316 1.946 -13.053 1.00 1.73 O ATOM 0 H ASP A 32 5.033 2.495 -10.232 1.00 0.41 H new ATOM 0 HA ASP A 32 3.631 0.262 -11.496 1.00 0.43 H new ATOM 0 HB2 ASP A 32 5.143 0.783 -13.390 1.00 0.56 H new ATOM 0 HB3 ASP A 32 4.224 2.185 -12.880 1.00 0.56 H new ATOM 463 N LEU A 33 6.403 -0.058 -9.927 1.00 0.43 N ATOM 464 CA LEU A 33 7.363 -1.040 -9.441 1.00 0.48 C ATOM 465 C LEU A 33 6.696 -1.960 -8.431 1.00 0.42 C ATOM 466 O LEU A 33 5.763 -1.557 -7.746 1.00 0.46 O ATOM 467 CB LEU A 33 8.563 -0.343 -8.797 1.00 0.56 C ATOM 468 CG LEU A 33 9.423 0.480 -9.751 1.00 0.68 C ATOM 469 CD1 LEU A 33 10.555 1.153 -8.989 1.00 1.23 C ATOM 470 CD2 LEU A 33 9.979 -0.402 -10.855 1.00 1.01 C ATOM 0 H LEU A 33 6.405 0.824 -9.415 1.00 0.43 H new ATOM 0 HA LEU A 33 7.716 -1.630 -10.287 1.00 0.48 H new ATOM 0 HB2 LEU A 33 8.201 0.311 -8.004 1.00 0.56 H new ATOM 0 HB3 LEU A 33 9.192 -1.098 -8.326 1.00 0.56 H new ATOM 0 HG LEU A 33 8.801 1.252 -10.205 1.00 0.68 H new ATOM 0 HD11 LEU A 33 11.162 1.737 -9.680 1.00 1.23 H new ATOM 0 HD12 LEU A 33 10.139 1.811 -8.226 1.00 1.23 H new ATOM 0 HD13 LEU A 33 11.176 0.393 -8.514 1.00 1.23 H new ATOM 0 HD21 LEU A 33 10.590 0.199 -11.528 1.00 1.01 H new ATOM 0 HD22 LEU A 33 10.590 -1.191 -10.417 1.00 1.01 H new ATOM 0 HD23 LEU A 33 9.156 -0.848 -11.414 1.00 1.01 H new ATOM 482 N ARG A 34 7.161 -3.197 -8.346 1.00 0.40 N ATOM 483 CA ARG A 34 6.620 -4.140 -7.377 1.00 0.39 C ATOM 484 C ARG A 34 7.110 -3.778 -5.984 1.00 0.36 C ATOM 485 O ARG A 34 8.091 -3.046 -5.838 1.00 0.42 O ATOM 486 CB ARG A 34 7.037 -5.568 -7.721 1.00 0.50 C ATOM 487 CG ARG A 34 6.625 -6.006 -9.113 1.00 0.66 C ATOM 488 CD ARG A 34 7.312 -7.301 -9.493 1.00 0.80 C ATOM 489 NE ARG A 34 8.764 -7.168 -9.399 1.00 1.41 N ATOM 490 CZ ARG A 34 9.606 -8.176 -9.191 1.00 1.84 C ATOM 491 NH1 ARG A 34 9.155 -9.420 -9.074 1.00 1.72 N ATOM 492 NH2 ARG A 34 10.902 -7.930 -9.077 1.00 2.88 N ATOM 0 H ARG A 34 7.907 -3.571 -8.932 1.00 0.40 H new ATOM 0 HA ARG A 34 5.532 -4.084 -7.406 1.00 0.39 H new ATOM 0 HB2 ARG A 34 8.120 -5.653 -7.629 1.00 0.50 H new ATOM 0 HB3 ARG A 34 6.601 -6.250 -6.991 1.00 0.50 H new ATOM 0 HG2 ARG A 34 5.544 -6.137 -9.153 1.00 0.66 H new ATOM 0 HG3 ARG A 34 6.879 -5.229 -9.834 1.00 0.66 H new ATOM 0 HD2 ARG A 34 6.973 -8.103 -8.837 1.00 0.80 H new ATOM 0 HD3 ARG A 34 7.033 -7.581 -10.509 1.00 0.80 H new ATOM 0 HE ARG A 34 9.161 -6.234 -9.500 1.00 1.41 H new ATOM 0 HH11 ARG A 34 8.155 -9.609 -9.144 1.00 1.72 H new ATOM 0 HH12 ARG A 34 9.809 -10.187 -8.915 1.00 1.72 H new ATOM 0 HH21 ARG A 34 11.248 -6.973 -9.149 1.00 2.88 H new ATOM 0 HH22 ARG A 34 11.555 -8.697 -8.917 1.00 2.88 H new ATOM 506 N PHE A 35 6.432 -4.291 -4.964 1.00 0.36 N ATOM 507 CA PHE A 35 6.810 -4.025 -3.576 1.00 0.39 C ATOM 508 C PHE A 35 8.273 -4.395 -3.324 1.00 0.46 C ATOM 509 O PHE A 35 9.026 -3.629 -2.723 1.00 0.49 O ATOM 510 CB PHE A 35 5.895 -4.793 -2.621 1.00 0.45 C ATOM 511 CG PHE A 35 4.441 -4.501 -2.837 1.00 0.45 C ATOM 512 CD1 PHE A 35 3.927 -3.243 -2.570 1.00 0.49 C ATOM 513 CD2 PHE A 35 3.588 -5.482 -3.312 1.00 0.52 C ATOM 514 CE1 PHE A 35 2.588 -2.971 -2.772 1.00 0.55 C ATOM 515 CE2 PHE A 35 2.250 -5.215 -3.516 1.00 0.59 C ATOM 516 CZ PHE A 35 1.746 -3.959 -3.244 1.00 0.59 C ATOM 0 H PHE A 35 5.616 -4.894 -5.069 1.00 0.36 H new ATOM 0 HA PHE A 35 6.695 -2.957 -3.392 1.00 0.39 H new ATOM 0 HB2 PHE A 35 6.067 -5.862 -2.744 1.00 0.45 H new ATOM 0 HB3 PHE A 35 6.161 -4.544 -1.594 1.00 0.45 H new ATOM 0 HD1 PHE A 35 4.580 -2.466 -2.200 1.00 0.49 H new ATOM 0 HD2 PHE A 35 3.974 -6.468 -3.525 1.00 0.52 H new ATOM 0 HE1 PHE A 35 2.199 -1.986 -2.561 1.00 0.55 H new ATOM 0 HE2 PHE A 35 1.596 -5.989 -3.889 1.00 0.59 H new ATOM 0 HZ PHE A 35 0.698 -3.750 -3.400 1.00 0.59 H new ATOM 526 N GLU A 36 8.665 -5.572 -3.788 1.00 0.59 N ATOM 527 CA GLU A 36 10.043 -6.025 -3.651 1.00 0.76 C ATOM 528 C GLU A 36 11.022 -5.157 -4.456 1.00 0.71 C ATOM 529 O GLU A 36 12.204 -5.094 -4.132 1.00 0.80 O ATOM 530 CB GLU A 36 10.171 -7.499 -4.032 1.00 1.00 C ATOM 531 CG GLU A 36 9.579 -7.857 -5.383 1.00 1.26 C ATOM 532 CD GLU A 36 9.756 -9.326 -5.706 1.00 1.89 C ATOM 533 OE1 GLU A 36 8.885 -10.134 -5.320 1.00 2.60 O ATOM 534 OE2 GLU A 36 10.776 -9.680 -6.329 1.00 2.28 O ATOM 0 H GLU A 36 8.049 -6.232 -4.263 1.00 0.59 H new ATOM 0 HA GLU A 36 10.315 -5.917 -2.601 1.00 0.76 H new ATOM 0 HB2 GLU A 36 11.227 -7.771 -4.029 1.00 1.00 H new ATOM 0 HB3 GLU A 36 9.684 -8.102 -3.266 1.00 1.00 H new ATOM 0 HG2 GLU A 36 8.518 -7.609 -5.392 1.00 1.26 H new ATOM 0 HG3 GLU A 36 10.053 -7.255 -6.158 1.00 1.26 H new ATOM 541 N ASP A 37 10.523 -4.458 -5.480 1.00 0.65 N ATOM 542 CA ASP A 37 11.387 -3.621 -6.318 1.00 0.74 C ATOM 543 C ASP A 37 11.672 -2.309 -5.615 1.00 0.66 C ATOM 544 O ASP A 37 12.754 -1.740 -5.757 1.00 0.75 O ATOM 545 CB ASP A 37 10.751 -3.319 -7.681 1.00 0.86 C ATOM 546 CG ASP A 37 10.656 -4.526 -8.588 1.00 1.28 C ATOM 547 OD1 ASP A 37 11.603 -5.340 -8.589 1.00 1.38 O ATOM 548 OD2 ASP A 37 9.641 -4.673 -9.298 1.00 2.03 O ATOM 0 H ASP A 37 9.538 -4.454 -5.746 1.00 0.65 H new ATOM 0 HA ASP A 37 12.310 -4.177 -6.484 1.00 0.74 H new ATOM 0 HB2 ASP A 37 9.751 -2.914 -7.524 1.00 0.86 H new ATOM 0 HB3 ASP A 37 11.334 -2.545 -8.181 1.00 0.86 H new ATOM 553 N ILE A 38 10.701 -1.832 -4.844 1.00 0.54 N ATOM 554 CA ILE A 38 10.885 -0.615 -4.068 1.00 0.54 C ATOM 555 C ILE A 38 11.469 -0.929 -2.691 1.00 0.50 C ATOM 556 O ILE A 38 11.467 -0.084 -1.793 1.00 0.55 O ATOM 557 CB ILE A 38 9.574 0.192 -3.914 1.00 0.55 C ATOM 558 CG1 ILE A 38 8.429 -0.712 -3.452 1.00 0.48 C ATOM 559 CG2 ILE A 38 9.221 0.872 -5.225 1.00 0.67 C ATOM 560 CD1 ILE A 38 7.116 0.014 -3.228 1.00 0.57 C ATOM 0 H ILE A 38 9.784 -2.268 -4.741 1.00 0.54 H new ATOM 0 HA ILE A 38 11.589 0.004 -4.624 1.00 0.54 H new ATOM 0 HB ILE A 38 9.728 0.957 -3.153 1.00 0.55 H new ATOM 0 HG12 ILE A 38 8.276 -1.495 -4.195 1.00 0.48 H new ATOM 0 HG13 ILE A 38 8.722 -1.205 -2.525 1.00 0.48 H new ATOM 0 HG21 ILE A 38 8.297 1.437 -5.105 1.00 0.67 H new ATOM 0 HG22 ILE A 38 10.025 1.549 -5.512 1.00 0.67 H new ATOM 0 HG23 ILE A 38 9.087 0.119 -6.001 1.00 0.67 H new ATOM 0 HD11 ILE A 38 6.358 -0.698 -2.902 1.00 0.57 H new ATOM 0 HD12 ILE A 38 7.249 0.778 -2.462 1.00 0.57 H new ATOM 0 HD13 ILE A 38 6.797 0.484 -4.158 1.00 0.57 H new ATOM 572 N GLY A 39 11.986 -2.144 -2.551 1.00 0.53 N ATOM 573 CA GLY A 39 12.714 -2.529 -1.354 1.00 0.58 C ATOM 574 C GLY A 39 11.829 -2.727 -0.137 1.00 0.51 C ATOM 575 O GLY A 39 12.258 -2.479 0.989 1.00 0.62 O ATOM 0 H GLY A 39 11.913 -2.879 -3.255 1.00 0.53 H new ATOM 0 HA2 GLY A 39 13.257 -3.453 -1.551 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.458 -1.764 -1.130 1.00 0.58 H new ATOM 579 N TYR A 40 10.603 -3.179 -0.348 1.00 0.47 N ATOM 580 CA TYR A 40 9.703 -3.436 0.765 1.00 0.47 C ATOM 581 C TYR A 40 9.477 -4.925 0.965 1.00 0.55 C ATOM 582 O TYR A 40 8.981 -5.620 0.077 1.00 0.71 O ATOM 583 CB TYR A 40 8.373 -2.702 0.579 1.00 0.47 C ATOM 584 CG TYR A 40 8.452 -1.239 0.967 1.00 0.46 C ATOM 585 CD1 TYR A 40 8.812 -0.267 0.043 1.00 0.48 C ATOM 586 CD2 TYR A 40 8.186 -0.837 2.270 1.00 0.49 C ATOM 587 CE1 TYR A 40 8.902 1.064 0.404 1.00 0.52 C ATOM 588 CE2 TYR A 40 8.270 0.491 2.638 1.00 0.53 C ATOM 589 CZ TYR A 40 8.631 1.440 1.702 1.00 0.53 C ATOM 590 OH TYR A 40 8.721 2.765 2.068 1.00 0.61 O ATOM 0 H TYR A 40 10.211 -3.374 -1.269 1.00 0.47 H new ATOM 0 HA TYR A 40 10.179 -3.050 1.666 1.00 0.47 H new ATOM 0 HB2 TYR A 40 8.062 -2.781 -0.463 1.00 0.47 H new ATOM 0 HB3 TYR A 40 7.606 -3.192 1.179 1.00 0.47 H new ATOM 0 HD1 TYR A 40 9.025 -0.556 -0.975 1.00 0.48 H new ATOM 0 HD2 TYR A 40 7.909 -1.576 3.007 1.00 0.49 H new ATOM 0 HE1 TYR A 40 9.184 1.806 -0.328 1.00 0.52 H new ATOM 0 HE2 TYR A 40 8.054 0.787 3.654 1.00 0.53 H new ATOM 0 HH TYR A 40 8.497 2.858 3.017 1.00 0.61 H new ATOM 600 N ASP A 41 9.864 -5.400 2.144 1.00 0.58 N ATOM 601 CA ASP A 41 9.706 -6.804 2.510 1.00 0.71 C ATOM 602 C ASP A 41 8.235 -7.145 2.693 1.00 0.66 C ATOM 603 O ASP A 41 7.438 -6.286 3.073 1.00 0.93 O ATOM 604 CB ASP A 41 10.466 -7.122 3.803 1.00 0.89 C ATOM 605 CG ASP A 41 11.967 -6.975 3.652 1.00 1.40 C ATOM 606 OD1 ASP A 41 12.455 -5.830 3.703 1.00 1.93 O ATOM 607 OD2 ASP A 41 12.656 -7.998 3.464 1.00 1.82 O ATOM 0 H ASP A 41 10.294 -4.827 2.870 1.00 0.58 H new ATOM 0 HA ASP A 41 10.118 -7.406 1.700 1.00 0.71 H new ATOM 0 HB2 ASP A 41 10.118 -6.460 4.596 1.00 0.89 H new ATOM 0 HB3 ASP A 41 10.235 -8.141 4.114 1.00 0.89 H new ATOM 612 N SER A 42 7.889 -8.399 2.432 1.00 0.63 N ATOM 613 CA SER A 42 6.517 -8.884 2.564 1.00 0.63 C ATOM 614 C SER A 42 5.936 -8.572 3.945 1.00 0.54 C ATOM 615 O SER A 42 4.801 -8.110 4.064 1.00 0.50 O ATOM 616 CB SER A 42 6.492 -10.389 2.320 1.00 0.77 C ATOM 617 OG SER A 42 7.526 -11.031 3.125 1.00 0.91 O ATOM 0 H SER A 42 8.551 -9.111 2.122 1.00 0.63 H new ATOM 0 HA SER A 42 5.901 -8.372 1.824 1.00 0.63 H new ATOM 0 HB2 SER A 42 5.513 -10.793 2.577 1.00 0.77 H new ATOM 0 HB3 SER A 42 6.656 -10.599 1.263 1.00 0.77 H new ATOM 622 N LEU A 43 6.728 -8.824 4.980 1.00 0.57 N ATOM 623 CA LEU A 43 6.297 -8.597 6.356 1.00 0.57 C ATOM 624 C LEU A 43 6.039 -7.109 6.591 1.00 0.48 C ATOM 625 O LEU A 43 4.984 -6.731 7.095 1.00 0.49 O ATOM 626 CB LEU A 43 7.356 -9.134 7.331 1.00 0.68 C ATOM 627 CG LEU A 43 6.875 -9.441 8.759 1.00 0.78 C ATOM 628 CD1 LEU A 43 6.615 -8.166 9.547 1.00 0.90 C ATOM 629 CD2 LEU A 43 5.625 -10.313 8.727 1.00 1.32 C ATOM 0 H LEU A 43 7.677 -9.187 4.893 1.00 0.57 H new ATOM 0 HA LEU A 43 5.364 -9.133 6.532 1.00 0.57 H new ATOM 0 HB2 LEU A 43 7.778 -10.046 6.909 1.00 0.68 H new ATOM 0 HB3 LEU A 43 8.165 -8.406 7.392 1.00 0.68 H new ATOM 0 HG LEU A 43 7.671 -9.987 9.265 1.00 0.78 H new ATOM 0 HD11 LEU A 43 6.277 -8.421 10.551 1.00 0.90 H new ATOM 0 HD12 LEU A 43 7.534 -7.584 9.611 1.00 0.90 H new ATOM 0 HD13 LEU A 43 5.847 -7.578 9.044 1.00 0.90 H new ATOM 0 HD21 LEU A 43 5.299 -10.520 9.746 1.00 1.32 H new ATOM 0 HD22 LEU A 43 4.832 -9.792 8.191 1.00 1.32 H new ATOM 0 HD23 LEU A 43 5.849 -11.252 8.220 1.00 1.32 H new ATOM 641 N ALA A 44 6.992 -6.270 6.201 1.00 0.44 N ATOM 642 CA ALA A 44 6.845 -4.823 6.350 1.00 0.41 C ATOM 643 C ALA A 44 5.674 -4.315 5.511 1.00 0.34 C ATOM 644 O ALA A 44 5.004 -3.344 5.870 1.00 0.36 O ATOM 645 CB ALA A 44 8.133 -4.115 5.953 1.00 0.47 C ATOM 0 H ALA A 44 7.873 -6.564 5.780 1.00 0.44 H new ATOM 0 HA ALA A 44 6.638 -4.602 7.397 1.00 0.41 H new ATOM 0 HB1 ALA A 44 8.007 -3.039 6.069 1.00 0.47 H new ATOM 0 HB2 ALA A 44 8.948 -4.456 6.592 1.00 0.47 H new ATOM 0 HB3 ALA A 44 8.368 -4.342 4.913 1.00 0.47 H new ATOM 651 N LEU A 45 5.436 -4.987 4.395 1.00 0.35 N ATOM 652 CA LEU A 45 4.329 -4.660 3.513 1.00 0.35 C ATOM 653 C LEU A 45 2.985 -4.918 4.194 1.00 0.34 C ATOM 654 O LEU A 45 2.089 -4.071 4.155 1.00 0.36 O ATOM 655 CB LEU A 45 4.442 -5.481 2.225 1.00 0.43 C ATOM 656 CG LEU A 45 3.240 -5.418 1.282 1.00 0.48 C ATOM 657 CD1 LEU A 45 3.008 -3.999 0.785 1.00 0.75 C ATOM 658 CD2 LEU A 45 3.447 -6.370 0.114 1.00 0.74 C ATOM 0 H LEU A 45 6.004 -5.772 4.077 1.00 0.35 H new ATOM 0 HA LEU A 45 4.379 -3.598 3.271 1.00 0.35 H new ATOM 0 HB2 LEU A 45 5.324 -5.145 1.680 1.00 0.43 H new ATOM 0 HB3 LEU A 45 4.612 -6.523 2.496 1.00 0.43 H new ATOM 0 HG LEU A 45 2.351 -5.725 1.834 1.00 0.48 H new ATOM 0 HD11 LEU A 45 2.147 -3.984 0.116 1.00 0.75 H new ATOM 0 HD12 LEU A 45 2.819 -3.342 1.634 1.00 0.75 H new ATOM 0 HD13 LEU A 45 3.891 -3.653 0.248 1.00 0.75 H new ATOM 0 HD21 LEU A 45 2.587 -6.320 -0.553 1.00 0.74 H new ATOM 0 HD22 LEU A 45 4.347 -6.086 -0.432 1.00 0.74 H new ATOM 0 HD23 LEU A 45 3.556 -7.388 0.489 1.00 0.74 H new ATOM 670 N MET A 46 2.841 -6.073 4.832 1.00 0.36 N ATOM 671 CA MET A 46 1.586 -6.400 5.496 1.00 0.40 C ATOM 672 C MET A 46 1.398 -5.544 6.746 1.00 0.37 C ATOM 673 O MET A 46 0.271 -5.302 7.174 1.00 0.41 O ATOM 674 CB MET A 46 1.493 -7.894 5.830 1.00 0.49 C ATOM 675 CG MET A 46 2.388 -8.352 6.968 1.00 0.52 C ATOM 676 SD MET A 46 2.163 -10.098 7.365 1.00 1.21 S ATOM 677 CE MET A 46 0.398 -10.152 7.682 1.00 1.26 C ATOM 0 H MET A 46 3.565 -6.788 4.903 1.00 0.36 H new ATOM 0 HA MET A 46 0.776 -6.174 4.802 1.00 0.40 H new ATOM 0 HB2 MET A 46 0.459 -8.131 6.082 1.00 0.49 H new ATOM 0 HB3 MET A 46 1.743 -8.467 4.937 1.00 0.49 H new ATOM 0 HG2 MET A 46 3.430 -8.175 6.700 1.00 0.52 H new ATOM 0 HG3 MET A 46 2.180 -7.752 7.854 1.00 0.52 H new ATOM 0 HE1 MET A 46 0.151 -11.074 8.207 1.00 1.26 H new ATOM 0 HE2 MET A 46 0.112 -9.297 8.295 1.00 1.26 H new ATOM 0 HE3 MET A 46 -0.143 -10.117 6.736 1.00 1.26 H new ATOM 687 N GLU A 47 2.502 -5.077 7.321 1.00 0.37 N ATOM 688 CA GLU A 47 2.434 -4.104 8.405 1.00 0.42 C ATOM 689 C GLU A 47 1.835 -2.797 7.891 1.00 0.41 C ATOM 690 O GLU A 47 1.014 -2.169 8.560 1.00 0.47 O ATOM 691 CB GLU A 47 3.822 -3.839 9.000 1.00 0.48 C ATOM 692 CG GLU A 47 4.399 -5.010 9.774 1.00 0.62 C ATOM 693 CD GLU A 47 5.692 -4.656 10.485 1.00 1.21 C ATOM 694 OE1 GLU A 47 5.639 -4.174 11.633 1.00 1.18 O ATOM 695 OE2 GLU A 47 6.773 -4.856 9.893 1.00 2.20 O ATOM 0 H GLU A 47 3.447 -5.354 7.057 1.00 0.37 H new ATOM 0 HA GLU A 47 1.799 -4.514 9.190 1.00 0.42 H new ATOM 0 HB2 GLU A 47 4.507 -3.578 8.194 1.00 0.48 H new ATOM 0 HB3 GLU A 47 3.763 -2.974 9.661 1.00 0.48 H new ATOM 0 HG2 GLU A 47 3.668 -5.353 10.506 1.00 0.62 H new ATOM 0 HG3 GLU A 47 4.579 -5.840 9.090 1.00 0.62 H new ATOM 702 N THR A 48 2.258 -2.411 6.690 1.00 0.37 N ATOM 703 CA THR A 48 1.747 -1.221 6.025 1.00 0.42 C ATOM 704 C THR A 48 0.241 -1.345 5.781 1.00 0.40 C ATOM 705 O THR A 48 -0.512 -0.383 5.940 1.00 0.43 O ATOM 706 CB THR A 48 2.466 -0.989 4.677 1.00 0.45 C ATOM 707 OG1 THR A 48 3.888 -0.945 4.871 1.00 0.47 O ATOM 708 CG2 THR A 48 2.015 0.313 4.042 1.00 0.54 C ATOM 0 H THR A 48 2.964 -2.915 6.153 1.00 0.37 H new ATOM 0 HA THR A 48 1.938 -0.370 6.679 1.00 0.42 H new ATOM 0 HB THR A 48 2.210 -1.818 4.016 1.00 0.45 H new ATOM 0 HG1 THR A 48 4.206 -1.826 5.158 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.535 0.455 3.094 1.00 0.54 H new ATOM 0 HG22 THR A 48 0.940 0.278 3.865 1.00 0.54 H new ATOM 0 HG23 THR A 48 2.246 1.143 4.710 1.00 0.54 H new ATOM 716 N ALA A 49 -0.186 -2.546 5.399 1.00 0.40 N ATOM 717 CA ALA A 49 -1.600 -2.824 5.155 1.00 0.39 C ATOM 718 C ALA A 49 -2.446 -2.506 6.384 1.00 0.34 C ATOM 719 O ALA A 49 -3.520 -1.914 6.273 1.00 0.33 O ATOM 720 CB ALA A 49 -1.798 -4.275 4.742 1.00 0.46 C ATOM 0 H ALA A 49 0.430 -3.346 5.251 1.00 0.40 H new ATOM 0 HA ALA A 49 -1.929 -2.179 4.340 1.00 0.39 H new ATOM 0 HB1 ALA A 49 -2.857 -4.462 4.565 1.00 0.46 H new ATOM 0 HB2 ALA A 49 -1.237 -4.473 3.829 1.00 0.46 H new ATOM 0 HB3 ALA A 49 -1.442 -4.931 5.536 1.00 0.46 H new ATOM 726 N ALA A 50 -1.938 -2.882 7.554 1.00 0.37 N ATOM 727 CA ALA A 50 -2.631 -2.636 8.811 1.00 0.40 C ATOM 728 C ALA A 50 -2.798 -1.141 9.042 1.00 0.39 C ATOM 729 O ALA A 50 -3.788 -0.689 9.621 1.00 0.44 O ATOM 730 CB ALA A 50 -1.866 -3.273 9.961 1.00 0.49 C ATOM 0 H ALA A 50 -1.043 -3.361 7.656 1.00 0.37 H new ATOM 0 HA ALA A 50 -3.622 -3.086 8.760 1.00 0.40 H new ATOM 0 HB1 ALA A 50 -2.392 -3.084 10.897 1.00 0.49 H new ATOM 0 HB2 ALA A 50 -1.792 -4.348 9.797 1.00 0.49 H new ATOM 0 HB3 ALA A 50 -0.865 -2.844 10.014 1.00 0.49 H new ATOM 736 N ARG A 51 -1.824 -0.376 8.572 1.00 0.37 N ATOM 737 CA ARG A 51 -1.852 1.071 8.706 1.00 0.44 C ATOM 738 C ARG A 51 -2.963 1.657 7.846 1.00 0.40 C ATOM 739 O ARG A 51 -3.647 2.597 8.252 1.00 0.52 O ATOM 740 CB ARG A 51 -0.511 1.667 8.282 1.00 0.52 C ATOM 741 CG ARG A 51 0.687 1.005 8.937 1.00 0.68 C ATOM 742 CD ARG A 51 0.761 1.286 10.426 1.00 0.95 C ATOM 743 NE ARG A 51 1.802 0.482 11.065 1.00 1.47 N ATOM 744 CZ ARG A 51 2.848 0.986 11.722 1.00 1.90 C ATOM 745 NH1 ARG A 51 3.010 2.300 11.833 1.00 1.94 N ATOM 746 NH2 ARG A 51 3.737 0.170 12.261 1.00 2.86 N ATOM 0 H ARG A 51 -1.000 -0.737 8.092 1.00 0.37 H new ATOM 0 HA ARG A 51 -2.039 1.317 9.751 1.00 0.44 H new ATOM 0 HB2 ARG A 51 -0.413 1.585 7.200 1.00 0.52 H new ATOM 0 HB3 ARG A 51 -0.504 2.730 8.523 1.00 0.52 H new ATOM 0 HG2 ARG A 51 0.637 -0.072 8.775 1.00 0.68 H new ATOM 0 HG3 ARG A 51 1.600 1.357 8.458 1.00 0.68 H new ATOM 0 HD2 ARG A 51 0.964 2.344 10.589 1.00 0.95 H new ATOM 0 HD3 ARG A 51 -0.203 1.071 10.888 1.00 0.95 H new ATOM 0 HE ARG A 51 1.723 -0.533 11.004 1.00 1.47 H new ATOM 0 HH11 ARG A 51 2.331 2.935 11.414 1.00 1.94 H new ATOM 0 HH12 ARG A 51 3.814 2.674 12.338 1.00 1.94 H new ATOM 0 HH21 ARG A 51 3.621 -0.840 12.174 1.00 2.86 H new ATOM 0 HH22 ARG A 51 4.539 0.550 12.764 1.00 2.86 H new ATOM 760 N LEU A 52 -3.134 1.088 6.657 1.00 0.32 N ATOM 761 CA LEU A 52 -4.191 1.511 5.743 1.00 0.31 C ATOM 762 C LEU A 52 -5.555 1.267 6.371 1.00 0.27 C ATOM 763 O LEU A 52 -6.411 2.158 6.401 1.00 0.30 O ATOM 764 CB LEU A 52 -4.098 0.749 4.418 1.00 0.35 C ATOM 765 CG LEU A 52 -2.763 0.874 3.679 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.749 -0.023 2.451 1.00 0.56 C ATOM 767 CD2 LEU A 52 -2.506 2.319 3.281 1.00 0.56 C ATOM 0 H LEU A 52 -2.552 0.329 6.302 1.00 0.32 H new ATOM 0 HA LEU A 52 -4.065 2.576 5.548 1.00 0.31 H new ATOM 0 HB2 LEU A 52 -4.289 -0.307 4.612 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -4.892 1.101 3.760 1.00 0.35 H new ATOM 0 HG LEU A 52 -1.967 0.554 4.352 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.793 0.078 1.937 1.00 0.56 H new ATOM 0 HD12 LEU A 52 -2.889 -1.060 2.756 1.00 0.56 H new ATOM 0 HD13 LEU A 52 -3.555 0.269 1.778 1.00 0.56 H new ATOM 0 HD21 LEU A 52 -1.553 2.388 2.757 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -3.306 2.664 2.626 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -2.475 2.942 4.175 1.00 0.56 H new ATOM 779 N GLU A 53 -5.742 0.058 6.890 1.00 0.25 N ATOM 780 CA GLU A 53 -6.993 -0.317 7.531 1.00 0.26 C ATOM 781 C GLU A 53 -7.300 0.614 8.700 1.00 0.30 C ATOM 782 O GLU A 53 -8.425 1.077 8.852 1.00 0.36 O ATOM 783 CB GLU A 53 -6.933 -1.764 8.024 1.00 0.27 C ATOM 784 CG GLU A 53 -6.696 -2.780 6.917 1.00 0.32 C ATOM 785 CD GLU A 53 -6.625 -4.199 7.443 1.00 0.41 C ATOM 786 OE1 GLU A 53 -5.729 -4.487 8.262 1.00 0.51 O ATOM 787 OE2 GLU A 53 -7.481 -5.026 7.057 1.00 0.48 O ATOM 0 H GLU A 53 -5.038 -0.680 6.878 1.00 0.25 H new ATOM 0 HA GLU A 53 -7.789 -0.228 6.792 1.00 0.26 H new ATOM 0 HB2 GLU A 53 -6.137 -1.854 8.763 1.00 0.27 H new ATOM 0 HB3 GLU A 53 -7.867 -2.004 8.531 1.00 0.27 H new ATOM 0 HG2 GLU A 53 -7.498 -2.707 6.182 1.00 0.32 H new ATOM 0 HG3 GLU A 53 -5.767 -2.540 6.400 1.00 0.32 H new ATOM 794 N SER A 54 -6.280 0.905 9.502 1.00 0.36 N ATOM 795 CA SER A 54 -6.437 1.748 10.686 1.00 0.46 C ATOM 796 C SER A 54 -6.770 3.200 10.327 1.00 0.43 C ATOM 797 O SER A 54 -7.369 3.919 11.125 1.00 0.53 O ATOM 798 CB SER A 54 -5.161 1.712 11.525 1.00 0.59 C ATOM 799 OG SER A 54 -4.845 0.391 11.926 1.00 1.42 O ATOM 0 H SER A 54 -5.329 0.567 9.353 1.00 0.36 H new ATOM 0 HA SER A 54 -7.274 1.347 11.257 1.00 0.46 H new ATOM 0 HB2 SER A 54 -4.333 2.127 10.950 1.00 0.59 H new ATOM 0 HB3 SER A 54 -5.285 2.342 12.406 1.00 0.59 H new ATOM 0 HG SER A 54 -4.456 -0.096 11.170 1.00 1.42 H new ATOM 805 N ARG A 55 -6.375 3.633 9.135 1.00 0.37 N ATOM 806 CA ARG A 55 -6.561 5.025 8.736 1.00 0.40 C ATOM 807 C ARG A 55 -7.907 5.232 8.046 1.00 0.40 C ATOM 808 O ARG A 55 -8.648 6.159 8.369 1.00 0.47 O ATOM 809 CB ARG A 55 -5.426 5.476 7.807 1.00 0.47 C ATOM 810 CG ARG A 55 -5.486 6.953 7.437 1.00 0.66 C ATOM 811 CD ARG A 55 -4.243 7.392 6.674 1.00 0.87 C ATOM 812 NE ARG A 55 -3.023 7.208 7.462 1.00 1.14 N ATOM 813 CZ ARG A 55 -1.788 7.432 7.001 1.00 1.64 C ATOM 814 NH1 ARG A 55 -1.599 7.904 5.770 1.00 1.89 N ATOM 815 NH2 ARG A 55 -0.738 7.193 7.777 1.00 2.42 N ATOM 0 H ARG A 55 -5.927 3.046 8.432 1.00 0.37 H new ATOM 0 HA ARG A 55 -6.544 5.631 9.642 1.00 0.40 H new ATOM 0 HB2 ARG A 55 -4.470 5.270 8.289 1.00 0.47 H new ATOM 0 HB3 ARG A 55 -5.457 4.881 6.895 1.00 0.47 H new ATOM 0 HG2 ARG A 55 -6.371 7.141 6.830 1.00 0.66 H new ATOM 0 HG3 ARG A 55 -5.588 7.551 8.342 1.00 0.66 H new ATOM 0 HD2 ARG A 55 -4.166 6.822 5.748 1.00 0.87 H new ATOM 0 HD3 ARG A 55 -4.340 8.441 6.396 1.00 0.87 H new ATOM 0 HE ARG A 55 -3.121 6.888 8.426 1.00 1.14 H new ATOM 0 HH11 ARG A 55 -2.400 8.098 5.170 1.00 1.89 H new ATOM 0 HH12 ARG A 55 -0.653 8.072 5.428 1.00 1.89 H new ATOM 0 HH21 ARG A 55 -0.874 6.839 8.724 1.00 2.42 H new ATOM 0 HH22 ARG A 55 0.205 7.363 7.426 1.00 2.42 H new ATOM 829 N TYR A 56 -8.218 4.363 7.095 1.00 0.38 N ATOM 830 CA TYR A 56 -9.410 4.537 6.274 1.00 0.46 C ATOM 831 C TYR A 56 -10.582 3.716 6.803 1.00 0.51 C ATOM 832 O TYR A 56 -11.701 3.820 6.302 1.00 0.71 O ATOM 833 CB TYR A 56 -9.094 4.160 4.827 1.00 0.52 C ATOM 834 CG TYR A 56 -7.920 4.926 4.266 1.00 0.59 C ATOM 835 CD1 TYR A 56 -8.045 6.262 3.909 1.00 0.70 C ATOM 836 CD2 TYR A 56 -6.682 4.317 4.110 1.00 0.66 C ATOM 837 CE1 TYR A 56 -6.969 6.970 3.410 1.00 0.85 C ATOM 838 CE2 TYR A 56 -5.602 5.017 3.617 1.00 0.81 C ATOM 839 CZ TYR A 56 -5.751 6.341 3.267 1.00 0.91 C ATOM 840 OH TYR A 56 -4.672 7.035 2.771 1.00 1.08 O ATOM 0 H TYR A 56 -7.666 3.535 6.873 1.00 0.38 H new ATOM 0 HA TYR A 56 -9.707 5.585 6.317 1.00 0.46 H new ATOM 0 HB2 TYR A 56 -8.885 3.092 4.772 1.00 0.52 H new ATOM 0 HB3 TYR A 56 -9.972 4.345 4.208 1.00 0.52 H new ATOM 0 HD1 TYR A 56 -8.999 6.756 4.023 1.00 0.70 H new ATOM 0 HD2 TYR A 56 -6.563 3.278 4.379 1.00 0.66 H new ATOM 0 HE1 TYR A 56 -7.081 8.008 3.134 1.00 0.85 H new ATOM 0 HE2 TYR A 56 -4.644 4.530 3.506 1.00 0.81 H new ATOM 0 HH TYR A 56 -4.306 7.615 3.471 1.00 1.08 H new ATOM 850 N GLY A 57 -10.316 2.898 7.812 1.00 0.41 N ATOM 851 CA GLY A 57 -11.363 2.089 8.410 1.00 0.46 C ATOM 852 C GLY A 57 -11.763 0.927 7.523 1.00 0.43 C ATOM 853 O GLY A 57 -12.880 0.415 7.617 1.00 0.58 O ATOM 0 H GLY A 57 -9.393 2.779 8.229 1.00 0.41 H new ATOM 0 HA2 GLY A 57 -11.021 1.709 9.373 1.00 0.46 H new ATOM 0 HA3 GLY A 57 -12.235 2.713 8.605 1.00 0.46 H new ATOM 857 N VAL A 58 -10.848 0.508 6.664 1.00 0.32 N ATOM 858 CA VAL A 58 -11.122 -0.578 5.739 1.00 0.33 C ATOM 859 C VAL A 58 -10.571 -1.893 6.277 1.00 0.33 C ATOM 860 O VAL A 58 -10.128 -1.968 7.423 1.00 0.34 O ATOM 861 CB VAL A 58 -10.516 -0.310 4.340 1.00 0.35 C ATOM 862 CG1 VAL A 58 -11.128 0.932 3.713 1.00 0.45 C ATOM 863 CG2 VAL A 58 -9.002 -0.167 4.426 1.00 0.30 C ATOM 0 H VAL A 58 -9.911 0.903 6.588 1.00 0.32 H new ATOM 0 HA VAL A 58 -12.205 -0.645 5.640 1.00 0.33 H new ATOM 0 HB VAL A 58 -10.748 -1.165 3.705 1.00 0.35 H new ATOM 0 HG11 VAL A 58 -10.686 1.099 2.731 1.00 0.45 H new ATOM 0 HG12 VAL A 58 -12.204 0.794 3.608 1.00 0.45 H new ATOM 0 HG13 VAL A 58 -10.933 1.795 4.350 1.00 0.45 H new ATOM 0 HG21 VAL A 58 -8.597 0.021 3.432 1.00 0.30 H new ATOM 0 HG22 VAL A 58 -8.752 0.666 5.083 1.00 0.30 H new ATOM 0 HG23 VAL A 58 -8.572 -1.086 4.825 1.00 0.30 H new ATOM 873 N SER A 59 -10.600 -2.921 5.449 1.00 0.39 N ATOM 874 CA SER A 59 -10.009 -4.193 5.800 1.00 0.49 C ATOM 875 C SER A 59 -9.697 -4.973 4.527 1.00 0.48 C ATOM 876 O SER A 59 -10.532 -5.061 3.624 1.00 0.51 O ATOM 877 CB SER A 59 -10.942 -4.993 6.714 1.00 0.65 C ATOM 878 OG SER A 59 -10.242 -6.040 7.370 1.00 1.62 O ATOM 0 H SER A 59 -11.030 -2.896 4.524 1.00 0.39 H new ATOM 0 HA SER A 59 -9.083 -4.018 6.347 1.00 0.49 H new ATOM 0 HB2 SER A 59 -11.387 -4.329 7.455 1.00 0.65 H new ATOM 0 HB3 SER A 59 -11.760 -5.410 6.128 1.00 0.65 H new ATOM 0 HG SER A 59 -9.280 -5.852 7.352 1.00 1.62 H new ATOM 884 N ILE A 60 -8.491 -5.508 4.449 1.00 0.46 N ATOM 885 CA ILE A 60 -8.038 -6.207 3.252 1.00 0.46 C ATOM 886 C ILE A 60 -8.209 -7.722 3.405 1.00 0.54 C ATOM 887 O ILE A 60 -7.672 -8.326 4.336 1.00 0.60 O ATOM 888 CB ILE A 60 -6.567 -5.862 2.942 1.00 0.44 C ATOM 889 CG1 ILE A 60 -6.392 -4.338 2.885 1.00 0.40 C ATOM 890 CG2 ILE A 60 -6.136 -6.499 1.628 1.00 0.46 C ATOM 891 CD1 ILE A 60 -4.954 -3.885 2.758 1.00 0.45 C ATOM 0 H ILE A 60 -7.803 -5.473 5.202 1.00 0.46 H new ATOM 0 HA ILE A 60 -8.655 -5.875 2.417 1.00 0.46 H new ATOM 0 HB ILE A 60 -5.935 -6.260 3.736 1.00 0.44 H new ATOM 0 HG12 ILE A 60 -6.960 -3.949 2.040 1.00 0.40 H new ATOM 0 HG13 ILE A 60 -6.821 -3.900 3.786 1.00 0.40 H new ATOM 0 HG21 ILE A 60 -5.096 -6.245 1.425 1.00 0.46 H new ATOM 0 HG22 ILE A 60 -6.239 -7.582 1.698 1.00 0.46 H new ATOM 0 HG23 ILE A 60 -6.765 -6.126 0.819 1.00 0.46 H new ATOM 0 HD11 ILE A 60 -4.917 -2.796 2.724 1.00 0.45 H new ATOM 0 HD12 ILE A 60 -4.383 -4.241 3.616 1.00 0.45 H new ATOM 0 HD13 ILE A 60 -4.524 -4.291 1.842 1.00 0.45 H new ATOM 903 N PRO A 61 -8.994 -8.343 2.503 1.00 0.59 N ATOM 904 CA PRO A 61 -9.280 -9.788 2.530 1.00 0.69 C ATOM 905 C PRO A 61 -8.040 -10.664 2.333 1.00 0.62 C ATOM 906 O PRO A 61 -7.066 -10.258 1.700 1.00 0.57 O ATOM 907 CB PRO A 61 -10.257 -9.986 1.364 1.00 0.81 C ATOM 908 CG PRO A 61 -10.806 -8.633 1.087 1.00 0.79 C ATOM 909 CD PRO A 61 -9.697 -7.676 1.399 1.00 0.62 C ATOM 0 HA PRO A 61 -9.673 -10.087 3.501 1.00 0.69 H new ATOM 0 HB2 PRO A 61 -9.750 -10.393 0.489 1.00 0.81 H new ATOM 0 HB3 PRO A 61 -11.049 -10.687 1.628 1.00 0.81 H new ATOM 0 HG2 PRO A 61 -11.120 -8.543 0.047 1.00 0.79 H new ATOM 0 HG3 PRO A 61 -11.682 -8.432 1.703 1.00 0.79 H new ATOM 0 HD2 PRO A 61 -9.045 -7.519 0.540 1.00 0.62 H new ATOM 0 HD3 PRO A 61 -10.077 -6.698 1.694 1.00 0.62 H new ATOM 917 N ASP A 62 -8.125 -11.888 2.855 1.00 0.76 N ATOM 918 CA ASP A 62 -6.999 -12.833 2.879 1.00 0.82 C ATOM 919 C ASP A 62 -6.455 -13.148 1.482 1.00 0.67 C ATOM 920 O ASP A 62 -5.275 -12.924 1.203 1.00 0.77 O ATOM 921 CB ASP A 62 -7.440 -14.140 3.561 1.00 1.11 C ATOM 922 CG ASP A 62 -6.331 -15.177 3.685 1.00 1.39 C ATOM 923 OD1 ASP A 62 -5.859 -15.677 2.639 1.00 1.99 O ATOM 924 OD2 ASP A 62 -5.896 -15.469 4.820 1.00 1.96 O ATOM 0 H ASP A 62 -8.978 -12.257 3.275 1.00 0.76 H new ATOM 0 HA ASP A 62 -6.194 -12.357 3.439 1.00 0.82 H new ATOM 0 HB2 ASP A 62 -7.820 -13.909 4.556 1.00 1.11 H new ATOM 0 HB3 ASP A 62 -8.266 -14.572 2.996 1.00 1.11 H new ATOM 929 N ASP A 63 -7.324 -13.637 0.600 1.00 0.66 N ATOM 930 CA ASP A 63 -6.876 -14.191 -0.678 1.00 0.71 C ATOM 931 C ASP A 63 -6.401 -13.101 -1.624 1.00 0.58 C ATOM 932 O ASP A 63 -5.403 -13.268 -2.323 1.00 0.62 O ATOM 933 CB ASP A 63 -7.996 -14.978 -1.369 1.00 0.96 C ATOM 934 CG ASP A 63 -8.508 -16.154 -0.563 1.00 1.67 C ATOM 935 OD1 ASP A 63 -7.768 -17.150 -0.433 1.00 2.03 O ATOM 936 OD2 ASP A 63 -9.633 -16.076 -0.029 1.00 2.44 O ATOM 0 H ASP A 63 -8.334 -13.662 0.743 1.00 0.66 H new ATOM 0 HA ASP A 63 -6.046 -14.859 -0.449 1.00 0.71 H new ATOM 0 HB2 ASP A 63 -8.826 -14.303 -1.576 1.00 0.96 H new ATOM 0 HB3 ASP A 63 -7.632 -15.340 -2.331 1.00 0.96 H new ATOM 941 N VAL A 64 -7.104 -11.980 -1.645 1.00 0.57 N ATOM 942 CA VAL A 64 -6.791 -10.923 -2.594 1.00 0.58 C ATOM 943 C VAL A 64 -5.501 -10.193 -2.198 1.00 0.53 C ATOM 944 O VAL A 64 -4.819 -9.621 -3.046 1.00 0.59 O ATOM 945 CB VAL A 64 -7.955 -9.915 -2.731 1.00 0.73 C ATOM 946 CG1 VAL A 64 -8.058 -9.034 -1.501 1.00 1.10 C ATOM 947 CG2 VAL A 64 -7.801 -9.075 -3.989 1.00 1.14 C ATOM 0 H VAL A 64 -7.887 -11.779 -1.023 1.00 0.57 H new ATOM 0 HA VAL A 64 -6.641 -11.397 -3.564 1.00 0.58 H new ATOM 0 HB VAL A 64 -8.882 -10.482 -2.816 1.00 0.73 H new ATOM 0 HG11 VAL A 64 -8.885 -8.334 -1.623 1.00 1.10 H new ATOM 0 HG12 VAL A 64 -8.235 -9.655 -0.623 1.00 1.10 H new ATOM 0 HG13 VAL A 64 -7.129 -8.479 -1.372 1.00 1.10 H new ATOM 0 HG21 VAL A 64 -8.632 -8.374 -4.062 1.00 1.14 H new ATOM 0 HG22 VAL A 64 -6.863 -8.522 -3.945 1.00 1.14 H new ATOM 0 HG23 VAL A 64 -7.797 -9.726 -4.863 1.00 1.14 H new ATOM 957 N ALA A 65 -5.160 -10.250 -0.910 1.00 0.52 N ATOM 958 CA ALA A 65 -3.955 -9.599 -0.403 1.00 0.58 C ATOM 959 C ALA A 65 -2.708 -10.178 -1.047 1.00 0.56 C ATOM 960 O ALA A 65 -1.785 -9.454 -1.404 1.00 0.68 O ATOM 961 CB ALA A 65 -3.879 -9.731 1.111 1.00 0.67 C ATOM 0 H ALA A 65 -5.703 -10.741 -0.200 1.00 0.52 H new ATOM 0 HA ALA A 65 -4.008 -8.542 -0.662 1.00 0.58 H new ATOM 0 HB1 ALA A 65 -2.976 -9.241 1.474 1.00 0.67 H new ATOM 0 HB2 ALA A 65 -4.753 -9.261 1.562 1.00 0.67 H new ATOM 0 HB3 ALA A 65 -3.854 -10.786 1.383 1.00 0.67 H new ATOM 967 N GLY A 66 -2.704 -11.487 -1.218 1.00 0.50 N ATOM 968 CA GLY A 66 -1.557 -12.157 -1.794 1.00 0.56 C ATOM 969 C GLY A 66 -1.616 -12.224 -3.304 1.00 0.58 C ATOM 970 O GLY A 66 -0.730 -12.791 -3.941 1.00 0.77 O ATOM 0 H GLY A 66 -3.478 -12.103 -0.968 1.00 0.50 H new ATOM 0 HA2 GLY A 66 -0.648 -11.636 -1.493 1.00 0.56 H new ATOM 0 HA3 GLY A 66 -1.493 -13.168 -1.392 1.00 0.56 H new ATOM 974 N ARG A 67 -2.660 -11.656 -3.888 1.00 0.55 N ATOM 975 CA ARG A 67 -2.820 -11.698 -5.332 1.00 0.63 C ATOM 976 C ARG A 67 -2.394 -10.388 -5.987 1.00 0.58 C ATOM 977 O ARG A 67 -2.470 -10.248 -7.211 1.00 0.78 O ATOM 978 CB ARG A 67 -4.260 -12.034 -5.707 1.00 0.77 C ATOM 979 CG ARG A 67 -4.629 -13.489 -5.462 1.00 0.93 C ATOM 980 CD ARG A 67 -6.008 -13.807 -6.015 1.00 1.10 C ATOM 981 NE ARG A 67 -6.117 -13.446 -7.428 1.00 1.82 N ATOM 982 CZ ARG A 67 -7.269 -13.331 -8.085 1.00 2.63 C ATOM 983 NH1 ARG A 67 -8.416 -13.658 -7.496 1.00 2.86 N ATOM 984 NH2 ARG A 67 -7.271 -12.897 -9.338 1.00 3.63 N ATOM 0 H ARG A 67 -3.402 -11.165 -3.389 1.00 0.55 H new ATOM 0 HA ARG A 67 -2.166 -12.485 -5.707 1.00 0.63 H new ATOM 0 HB2 ARG A 67 -4.934 -11.396 -5.136 1.00 0.77 H new ATOM 0 HB3 ARG A 67 -4.416 -11.801 -6.760 1.00 0.77 H new ATOM 0 HG2 ARG A 67 -3.888 -14.138 -5.929 1.00 0.93 H new ATOM 0 HG3 ARG A 67 -4.606 -13.697 -4.392 1.00 0.93 H new ATOM 0 HD2 ARG A 67 -6.213 -14.871 -5.894 1.00 1.10 H new ATOM 0 HD3 ARG A 67 -6.763 -13.269 -5.442 1.00 1.10 H new ATOM 0 HE ARG A 67 -5.254 -13.271 -7.943 1.00 1.82 H new ATOM 0 HH11 ARG A 67 -8.417 -13.999 -6.535 1.00 2.86 H new ATOM 0 HH12 ARG A 67 -9.295 -13.567 -8.006 1.00 2.86 H new ATOM 0 HH21 ARG A 67 -6.392 -12.653 -9.795 1.00 3.63 H new ATOM 0 HH22 ARG A 67 -8.151 -12.807 -9.845 1.00 3.63 H new ATOM 998 N VAL A 68 -1.946 -9.429 -5.188 1.00 0.50 N ATOM 999 CA VAL A 68 -1.450 -8.175 -5.736 1.00 0.48 C ATOM 1000 C VAL A 68 0.052 -8.260 -5.979 1.00 0.54 C ATOM 1001 O VAL A 68 0.698 -9.230 -5.581 1.00 0.95 O ATOM 1002 CB VAL A 68 -1.769 -6.958 -4.838 1.00 0.47 C ATOM 1003 CG1 VAL A 68 -3.270 -6.714 -4.776 1.00 0.90 C ATOM 1004 CG2 VAL A 68 -1.206 -7.153 -3.442 1.00 0.89 C ATOM 0 H VAL A 68 -1.916 -9.494 -4.171 1.00 0.50 H new ATOM 0 HA VAL A 68 -1.970 -8.021 -6.682 1.00 0.48 H new ATOM 0 HB VAL A 68 -1.294 -6.081 -5.278 1.00 0.47 H new ATOM 0 HG11 VAL A 68 -3.473 -5.853 -4.139 1.00 0.90 H new ATOM 0 HG12 VAL A 68 -3.649 -6.520 -5.779 1.00 0.90 H new ATOM 0 HG13 VAL A 68 -3.765 -7.594 -4.365 1.00 0.90 H new ATOM 0 HG21 VAL A 68 -1.443 -6.283 -2.829 1.00 0.89 H new ATOM 0 HG22 VAL A 68 -1.646 -8.044 -2.994 1.00 0.89 H new ATOM 0 HG23 VAL A 68 -0.124 -7.272 -3.499 1.00 0.89 H new ATOM 1014 N ASP A 69 0.602 -7.239 -6.624 1.00 0.38 N ATOM 1015 CA ASP A 69 2.009 -7.257 -7.024 1.00 0.43 C ATOM 1016 C ASP A 69 2.604 -5.850 -6.993 1.00 0.34 C ATOM 1017 O ASP A 69 3.684 -5.632 -6.440 1.00 0.41 O ATOM 1018 CB ASP A 69 2.140 -7.871 -8.425 1.00 0.65 C ATOM 1019 CG ASP A 69 3.575 -7.999 -8.902 1.00 0.97 C ATOM 1020 OD1 ASP A 69 4.306 -8.876 -8.391 1.00 1.75 O ATOM 1021 OD2 ASP A 69 3.961 -7.246 -9.818 1.00 1.65 O ATOM 0 H ASP A 69 0.100 -6.389 -6.882 1.00 0.38 H new ATOM 0 HA ASP A 69 2.567 -7.868 -6.315 1.00 0.43 H new ATOM 0 HB2 ASP A 69 1.677 -8.858 -8.425 1.00 0.65 H new ATOM 0 HB3 ASP A 69 1.584 -7.258 -9.134 1.00 0.65 H new ATOM 1026 N THR A 70 1.895 -4.896 -7.582 1.00 0.34 N ATOM 1027 CA THR A 70 2.329 -3.510 -7.576 1.00 0.31 C ATOM 1028 C THR A 70 1.412 -2.648 -6.697 1.00 0.28 C ATOM 1029 O THR A 70 0.223 -2.946 -6.540 1.00 0.28 O ATOM 1030 CB THR A 70 2.360 -2.943 -9.009 1.00 0.39 C ATOM 1031 OG1 THR A 70 1.099 -3.177 -9.649 1.00 0.50 O ATOM 1032 CG2 THR A 70 3.476 -3.583 -9.828 1.00 0.44 C ATOM 0 H THR A 70 1.015 -5.060 -8.071 1.00 0.34 H new ATOM 0 HA THR A 70 3.336 -3.481 -7.161 1.00 0.31 H new ATOM 0 HB THR A 70 2.549 -1.871 -8.948 1.00 0.39 H new ATOM 0 HG1 THR A 70 1.122 -2.814 -10.559 1.00 0.50 H new ATOM 0 HG21 THR A 70 3.475 -3.164 -10.834 1.00 0.44 H new ATOM 0 HG22 THR A 70 4.436 -3.383 -9.353 1.00 0.44 H new ATOM 0 HG23 THR A 70 3.316 -4.660 -9.883 1.00 0.44 H new ATOM 1040 N PRO A 71 1.972 -1.583 -6.093 1.00 0.29 N ATOM 1041 CA PRO A 71 1.218 -0.622 -5.269 1.00 0.29 C ATOM 1042 C PRO A 71 0.000 -0.044 -5.982 1.00 0.27 C ATOM 1043 O PRO A 71 -1.032 0.197 -5.357 1.00 0.28 O ATOM 1044 CB PRO A 71 2.237 0.487 -5.015 1.00 0.34 C ATOM 1045 CG PRO A 71 3.554 -0.203 -5.070 1.00 0.38 C ATOM 1046 CD PRO A 71 3.410 -1.249 -6.138 1.00 0.35 C ATOM 0 HA PRO A 71 0.821 -1.095 -4.371 1.00 0.29 H new ATOM 0 HB2 PRO A 71 2.167 1.271 -5.769 1.00 0.34 H new ATOM 0 HB3 PRO A 71 2.076 0.960 -4.046 1.00 0.34 H new ATOM 0 HG2 PRO A 71 4.355 0.497 -5.310 1.00 0.38 H new ATOM 0 HG3 PRO A 71 3.802 -0.654 -4.109 1.00 0.38 H new ATOM 0 HD2 PRO A 71 3.704 -0.869 -7.116 1.00 0.35 H new ATOM 0 HD3 PRO A 71 4.032 -2.120 -5.934 1.00 0.35 H new ATOM 1054 N ARG A 72 0.134 0.197 -7.286 1.00 0.32 N ATOM 1055 CA ARG A 72 -0.952 0.768 -8.075 1.00 0.37 C ATOM 1056 C ARG A 72 -2.216 -0.068 -7.936 1.00 0.35 C ATOM 1057 O ARG A 72 -3.288 0.457 -7.646 1.00 0.38 O ATOM 1058 CB ARG A 72 -0.572 0.853 -9.550 1.00 0.49 C ATOM 1059 CG ARG A 72 -1.563 1.667 -10.372 1.00 0.83 C ATOM 1060 CD ARG A 72 -1.739 1.093 -11.765 1.00 1.15 C ATOM 1061 NE ARG A 72 -0.490 1.088 -12.530 1.00 1.76 N ATOM 1062 CZ ARG A 72 -0.028 0.037 -13.218 1.00 2.72 C ATOM 1063 NH1 ARG A 72 -0.649 -1.142 -13.162 1.00 3.22 N ATOM 1064 NH2 ARG A 72 1.077 0.159 -13.943 1.00 3.56 N ATOM 0 H ARG A 72 0.984 0.005 -7.816 1.00 0.32 H new ATOM 0 HA ARG A 72 -1.137 1.773 -7.695 1.00 0.37 H new ATOM 0 HB2 ARG A 72 0.419 1.298 -9.640 1.00 0.49 H new ATOM 0 HB3 ARG A 72 -0.507 -0.154 -9.962 1.00 0.49 H new ATOM 0 HG2 ARG A 72 -2.527 1.690 -9.863 1.00 0.83 H new ATOM 0 HG3 ARG A 72 -1.216 2.698 -10.444 1.00 0.83 H new ATOM 0 HD2 ARG A 72 -2.120 0.074 -11.690 1.00 1.15 H new ATOM 0 HD3 ARG A 72 -2.488 1.674 -12.302 1.00 1.15 H new ATOM 0 HE ARG A 72 0.065 1.943 -12.539 1.00 1.76 H new ATOM 0 HH11 ARG A 72 -1.486 -1.251 -12.590 1.00 3.22 H new ATOM 0 HH12 ARG A 72 -0.286 -1.935 -13.691 1.00 3.22 H new ATOM 0 HH21 ARG A 72 1.571 1.051 -13.974 1.00 3.56 H new ATOM 0 HH22 ARG A 72 1.433 -0.639 -14.469 1.00 3.56 H new ATOM 1078 N GLU A 73 -2.072 -1.373 -8.140 1.00 0.36 N ATOM 1079 CA GLU A 73 -3.205 -2.292 -8.085 1.00 0.39 C ATOM 1080 C GLU A 73 -3.794 -2.340 -6.672 1.00 0.36 C ATOM 1081 O GLU A 73 -5.003 -2.484 -6.500 1.00 0.38 O ATOM 1082 CB GLU A 73 -2.780 -3.696 -8.527 1.00 0.47 C ATOM 1083 CG GLU A 73 -2.037 -3.730 -9.857 1.00 0.56 C ATOM 1084 CD GLU A 73 -2.806 -3.072 -10.988 1.00 1.62 C ATOM 1085 OE1 GLU A 73 -3.751 -3.698 -11.509 1.00 1.91 O ATOM 1086 OE2 GLU A 73 -2.483 -1.918 -11.339 1.00 2.43 O ATOM 0 H GLU A 73 -1.179 -1.820 -8.346 1.00 0.36 H new ATOM 0 HA GLU A 73 -3.972 -1.927 -8.769 1.00 0.39 H new ATOM 0 HB2 GLU A 73 -2.144 -4.131 -7.756 1.00 0.47 H new ATOM 0 HB3 GLU A 73 -3.666 -4.326 -8.602 1.00 0.47 H new ATOM 0 HG2 GLU A 73 -1.075 -3.230 -9.741 1.00 0.56 H new ATOM 0 HG3 GLU A 73 -1.828 -4.766 -10.123 1.00 0.56 H new ATOM 1093 N LEU A 74 -2.930 -2.211 -5.666 1.00 0.33 N ATOM 1094 CA LEU A 74 -3.373 -2.165 -4.276 1.00 0.34 C ATOM 1095 C LEU A 74 -4.212 -0.907 -4.057 1.00 0.33 C ATOM 1096 O LEU A 74 -5.311 -0.963 -3.497 1.00 0.36 O ATOM 1097 CB LEU A 74 -2.158 -2.173 -3.335 1.00 0.34 C ATOM 1098 CG LEU A 74 -2.321 -2.971 -2.035 1.00 0.45 C ATOM 1099 CD1 LEU A 74 -1.083 -2.813 -1.163 1.00 1.22 C ATOM 1100 CD2 LEU A 74 -3.562 -2.534 -1.273 1.00 0.98 C ATOM 0 H LEU A 74 -1.920 -2.137 -5.789 1.00 0.33 H new ATOM 0 HA LEU A 74 -3.981 -3.043 -4.057 1.00 0.34 H new ATOM 0 HB2 LEU A 74 -1.304 -2.574 -3.880 1.00 0.34 H new ATOM 0 HB3 LEU A 74 -1.916 -1.142 -3.077 1.00 0.34 H new ATOM 0 HG LEU A 74 -2.440 -4.022 -2.296 1.00 0.45 H new ATOM 0 HD11 LEU A 74 -1.211 -3.384 -0.243 1.00 1.22 H new ATOM 0 HD12 LEU A 74 -0.210 -3.182 -1.701 1.00 1.22 H new ATOM 0 HD13 LEU A 74 -0.941 -1.760 -0.920 1.00 1.22 H new ATOM 0 HD21 LEU A 74 -3.651 -3.117 -0.357 1.00 0.98 H new ATOM 0 HD22 LEU A 74 -3.482 -1.476 -1.023 1.00 0.98 H new ATOM 0 HD23 LEU A 74 -4.445 -2.695 -1.892 1.00 0.98 H new ATOM 1112 N LEU A 75 -3.687 0.219 -4.525 1.00 0.31 N ATOM 1113 CA LEU A 75 -4.389 1.490 -4.447 1.00 0.33 C ATOM 1114 C LEU A 75 -5.738 1.394 -5.158 1.00 0.35 C ATOM 1115 O LEU A 75 -6.778 1.744 -4.597 1.00 0.37 O ATOM 1116 CB LEU A 75 -3.539 2.599 -5.081 1.00 0.35 C ATOM 1117 CG LEU A 75 -4.143 3.999 -5.019 1.00 0.48 C ATOM 1118 CD1 LEU A 75 -4.156 4.516 -3.591 1.00 1.12 C ATOM 1119 CD2 LEU A 75 -3.382 4.950 -5.932 1.00 0.91 C ATOM 0 H LEU A 75 -2.769 0.275 -4.966 1.00 0.31 H new ATOM 0 HA LEU A 75 -4.562 1.731 -3.398 1.00 0.33 H new ATOM 0 HB2 LEU A 75 -2.568 2.618 -4.586 1.00 0.35 H new ATOM 0 HB3 LEU A 75 -3.360 2.344 -6.126 1.00 0.35 H new ATOM 0 HG LEU A 75 -5.174 3.944 -5.368 1.00 0.48 H new ATOM 0 HD11 LEU A 75 -4.591 5.515 -3.570 1.00 1.12 H new ATOM 0 HD12 LEU A 75 -4.751 3.848 -2.968 1.00 1.12 H new ATOM 0 HD13 LEU A 75 -3.136 4.556 -3.209 1.00 1.12 H new ATOM 0 HD21 LEU A 75 -3.827 5.943 -5.875 1.00 0.91 H new ATOM 0 HD22 LEU A 75 -2.340 5.001 -5.617 1.00 0.91 H new ATOM 0 HD23 LEU A 75 -3.434 4.588 -6.959 1.00 0.91 H new ATOM 1131 N ASP A 76 -5.701 0.895 -6.389 1.00 0.39 N ATOM 1132 CA ASP A 76 -6.895 0.753 -7.217 1.00 0.44 C ATOM 1133 C ASP A 76 -7.943 -0.112 -6.526 1.00 0.40 C ATOM 1134 O ASP A 76 -9.132 0.213 -6.526 1.00 0.43 O ATOM 1135 CB ASP A 76 -6.523 0.137 -8.568 1.00 0.55 C ATOM 1136 CG ASP A 76 -7.703 0.042 -9.515 1.00 0.93 C ATOM 1137 OD1 ASP A 76 -7.968 1.017 -10.248 1.00 1.16 O ATOM 1138 OD2 ASP A 76 -8.379 -1.007 -9.519 1.00 1.43 O ATOM 0 H ASP A 76 -4.844 0.578 -6.841 1.00 0.39 H new ATOM 0 HA ASP A 76 -7.319 1.745 -7.374 1.00 0.44 H new ATOM 0 HB2 ASP A 76 -5.738 0.735 -9.031 1.00 0.55 H new ATOM 0 HB3 ASP A 76 -6.111 -0.859 -8.407 1.00 0.55 H new ATOM 1143 N LEU A 77 -7.486 -1.199 -5.915 1.00 0.37 N ATOM 1144 CA LEU A 77 -8.369 -2.140 -5.237 1.00 0.38 C ATOM 1145 C LEU A 77 -9.116 -1.469 -4.092 1.00 0.34 C ATOM 1146 O LEU A 77 -10.342 -1.537 -4.014 1.00 0.39 O ATOM 1147 CB LEU A 77 -7.558 -3.327 -4.702 1.00 0.46 C ATOM 1148 CG LEU A 77 -8.360 -4.373 -3.923 1.00 0.84 C ATOM 1149 CD1 LEU A 77 -9.349 -5.079 -4.837 1.00 1.29 C ATOM 1150 CD2 LEU A 77 -7.425 -5.379 -3.267 1.00 1.66 C ATOM 0 H LEU A 77 -6.499 -1.452 -5.876 1.00 0.37 H new ATOM 0 HA LEU A 77 -9.102 -2.496 -5.961 1.00 0.38 H new ATOM 0 HB2 LEU A 77 -7.070 -3.820 -5.543 1.00 0.46 H new ATOM 0 HB3 LEU A 77 -6.769 -2.944 -4.055 1.00 0.46 H new ATOM 0 HG LEU A 77 -8.922 -3.863 -3.140 1.00 0.84 H new ATOM 0 HD11 LEU A 77 -9.909 -5.818 -4.265 1.00 1.29 H new ATOM 0 HD12 LEU A 77 -10.039 -4.349 -5.260 1.00 1.29 H new ATOM 0 HD13 LEU A 77 -8.809 -5.577 -5.642 1.00 1.29 H new ATOM 0 HD21 LEU A 77 -8.011 -6.116 -2.717 1.00 1.66 H new ATOM 0 HD22 LEU A 77 -6.836 -5.883 -4.034 1.00 1.66 H new ATOM 0 HD23 LEU A 77 -6.757 -4.860 -2.579 1.00 1.66 H new ATOM 1162 N ILE A 78 -8.379 -0.804 -3.212 1.00 0.31 N ATOM 1163 CA ILE A 78 -8.982 -0.184 -2.041 1.00 0.31 C ATOM 1164 C ILE A 78 -9.826 1.027 -2.441 1.00 0.34 C ATOM 1165 O ILE A 78 -10.867 1.290 -1.843 1.00 0.41 O ATOM 1166 CB ILE A 78 -7.914 0.219 -1.002 1.00 0.33 C ATOM 1167 CG1 ILE A 78 -7.071 -1.006 -0.640 1.00 0.34 C ATOM 1168 CG2 ILE A 78 -8.565 0.801 0.249 1.00 0.38 C ATOM 1169 CD1 ILE A 78 -5.989 -0.736 0.382 1.00 0.40 C ATOM 0 H ILE A 78 -7.369 -0.681 -3.286 1.00 0.31 H new ATOM 0 HA ILE A 78 -9.635 -0.923 -1.578 1.00 0.31 H new ATOM 0 HB ILE A 78 -7.273 0.987 -1.435 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -7.730 -1.786 -0.257 1.00 0.34 H new ATOM 0 HG13 ILE A 78 -6.609 -1.396 -1.547 1.00 0.34 H new ATOM 0 HG21 ILE A 78 -7.792 1.077 0.966 1.00 0.38 H new ATOM 0 HG22 ILE A 78 -9.144 1.685 -0.020 1.00 0.38 H new ATOM 0 HG23 ILE A 78 -9.225 0.057 0.695 1.00 0.38 H new ATOM 0 HD11 ILE A 78 -5.439 -1.656 0.582 1.00 0.40 H new ATOM 0 HD12 ILE A 78 -5.304 0.019 -0.004 1.00 0.40 H new ATOM 0 HD13 ILE A 78 -6.443 -0.377 1.306 1.00 0.40 H new ATOM 1181 N ASN A 79 -9.387 1.755 -3.468 1.00 0.36 N ATOM 1182 CA ASN A 79 -10.180 2.864 -4.002 1.00 0.44 C ATOM 1183 C ASN A 79 -11.503 2.350 -4.549 1.00 0.44 C ATOM 1184 O ASN A 79 -12.566 2.900 -4.254 1.00 0.49 O ATOM 1185 CB ASN A 79 -9.430 3.610 -5.115 1.00 0.53 C ATOM 1186 CG ASN A 79 -8.489 4.688 -4.601 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.326 5.729 -5.240 1.00 1.67 O ATOM 1188 ND2 ASN A 79 -7.840 4.446 -3.471 1.00 0.78 N ATOM 0 H ASN A 79 -8.497 1.600 -3.943 1.00 0.36 H new ATOM 0 HA ASN A 79 -10.363 3.558 -3.182 1.00 0.44 H new ATOM 0 HB2 ASN A 79 -8.858 2.891 -5.701 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.156 4.065 -5.789 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -7.181 5.133 -3.104 1.00 0.78 H new ATOM 0 HD22 ASN A 79 -8.000 3.573 -2.968 1.00 0.78 H new ATOM 1195 N GLY A 80 -11.428 1.281 -5.333 1.00 0.43 N ATOM 1196 CA GLY A 80 -12.616 0.691 -5.913 1.00 0.47 C ATOM 1197 C GLY A 80 -13.546 0.109 -4.866 1.00 0.48 C ATOM 1198 O GLY A 80 -14.763 0.174 -5.007 1.00 0.54 O ATOM 0 H GLY A 80 -10.557 0.810 -5.578 1.00 0.43 H new ATOM 0 HA2 GLY A 80 -13.150 1.448 -6.488 1.00 0.47 H new ATOM 0 HA3 GLY A 80 -12.324 -0.093 -6.611 1.00 0.47 H new ATOM 1202 N ALA A 81 -12.969 -0.444 -3.803 1.00 0.49 N ATOM 1203 CA ALA A 81 -13.755 -1.026 -2.721 1.00 0.56 C ATOM 1204 C ALA A 81 -14.492 0.054 -1.938 1.00 0.61 C ATOM 1205 O ALA A 81 -15.612 -0.161 -1.471 1.00 0.73 O ATOM 1206 CB ALA A 81 -12.864 -1.832 -1.788 1.00 0.60 C ATOM 0 H ALA A 81 -11.960 -0.501 -3.668 1.00 0.49 H new ATOM 0 HA ALA A 81 -14.494 -1.692 -3.165 1.00 0.56 H new ATOM 0 HB1 ALA A 81 -13.468 -2.259 -0.987 1.00 0.60 H new ATOM 0 HB2 ALA A 81 -12.383 -2.635 -2.347 1.00 0.60 H new ATOM 0 HB3 ALA A 81 -12.102 -1.181 -1.360 1.00 0.60 H new ATOM 1212 N LEU A 82 -13.865 1.216 -1.806 1.00 0.57 N ATOM 1213 CA LEU A 82 -14.494 2.354 -1.152 1.00 0.64 C ATOM 1214 C LEU A 82 -15.584 2.942 -2.039 1.00 0.70 C ATOM 1215 O LEU A 82 -16.597 3.438 -1.551 1.00 0.87 O ATOM 1216 CB LEU A 82 -13.450 3.427 -0.825 1.00 0.64 C ATOM 1217 CG LEU A 82 -12.478 3.069 0.304 1.00 0.52 C ATOM 1218 CD1 LEU A 82 -11.423 4.151 0.470 1.00 0.83 C ATOM 1219 CD2 LEU A 82 -13.233 2.865 1.609 1.00 0.85 C ATOM 0 H LEU A 82 -12.919 1.394 -2.144 1.00 0.57 H new ATOM 0 HA LEU A 82 -14.946 2.008 -0.222 1.00 0.64 H new ATOM 0 HB2 LEU A 82 -12.874 3.637 -1.726 1.00 0.64 H new ATOM 0 HB3 LEU A 82 -13.970 4.347 -0.557 1.00 0.64 H new ATOM 0 HG LEU A 82 -11.977 2.138 0.040 1.00 0.52 H new ATOM 0 HD11 LEU A 82 -10.744 3.876 1.277 1.00 0.83 H new ATOM 0 HD12 LEU A 82 -10.861 4.256 -0.458 1.00 0.83 H new ATOM 0 HD13 LEU A 82 -11.907 5.098 0.710 1.00 0.83 H new ATOM 0 HD21 LEU A 82 -12.529 2.611 2.401 1.00 0.85 H new ATOM 0 HD22 LEU A 82 -13.760 3.782 1.872 1.00 0.85 H new ATOM 0 HD23 LEU A 82 -13.953 2.055 1.490 1.00 0.85 H new ATOM 1231 N ALA A 83 -15.365 2.875 -3.348 1.00 0.63 N ATOM 1232 CA ALA A 83 -16.318 3.395 -4.323 1.00 0.71 C ATOM 1233 C ALA A 83 -17.614 2.589 -4.324 1.00 0.85 C ATOM 1234 O ALA A 83 -18.650 3.062 -4.790 1.00 1.05 O ATOM 1235 CB ALA A 83 -15.701 3.403 -5.716 1.00 0.70 C ATOM 0 H ALA A 83 -14.529 2.462 -3.761 1.00 0.63 H new ATOM 0 HA ALA A 83 -16.561 4.418 -4.036 1.00 0.71 H new ATOM 0 HB1 ALA A 83 -16.424 3.793 -6.432 1.00 0.70 H new ATOM 0 HB2 ALA A 83 -14.812 4.034 -5.717 1.00 0.70 H new ATOM 0 HB3 ALA A 83 -15.424 2.387 -5.997 1.00 0.70 H new ATOM 1241 N GLU A 84 -17.550 1.369 -3.801 1.00 0.89 N ATOM 1242 CA GLU A 84 -18.721 0.509 -3.735 1.00 1.11 C ATOM 1243 C GLU A 84 -19.549 0.819 -2.492 1.00 1.29 C ATOM 1244 O GLU A 84 -20.619 0.242 -2.286 1.00 1.58 O ATOM 1245 CB GLU A 84 -18.309 -0.964 -3.724 1.00 1.25 C ATOM 1246 CG GLU A 84 -17.517 -1.390 -4.950 1.00 1.81 C ATOM 1247 CD GLU A 84 -17.170 -2.864 -4.941 1.00 2.11 C ATOM 1248 OE1 GLU A 84 -16.125 -3.235 -4.360 1.00 2.67 O ATOM 1249 OE2 GLU A 84 -17.935 -3.662 -5.520 1.00 2.39 O ATOM 0 H GLU A 84 -16.700 0.956 -3.418 1.00 0.89 H new ATOM 0 HA GLU A 84 -19.327 0.701 -4.620 1.00 1.11 H new ATOM 0 HB2 GLU A 84 -17.713 -1.158 -2.833 1.00 1.25 H new ATOM 0 HB3 GLU A 84 -19.204 -1.581 -3.649 1.00 1.25 H new ATOM 0 HG2 GLU A 84 -18.094 -1.163 -5.847 1.00 1.81 H new ATOM 0 HG3 GLU A 84 -16.599 -0.805 -5.005 1.00 1.81 H new ATOM 1256 N ALA A 85 -19.052 1.735 -1.671 1.00 1.27 N ATOM 1257 CA ALA A 85 -19.729 2.108 -0.440 1.00 1.57 C ATOM 1258 C ALA A 85 -20.390 3.470 -0.588 1.00 1.83 C ATOM 1259 O ALA A 85 -19.849 4.363 -1.240 1.00 2.45 O ATOM 1260 CB ALA A 85 -18.750 2.119 0.726 1.00 1.74 C ATOM 0 H ALA A 85 -18.178 2.234 -1.838 1.00 1.27 H new ATOM 0 HA ALA A 85 -20.502 1.367 -0.235 1.00 1.57 H new ATOM 0 HB1 ALA A 85 -19.275 2.400 1.639 1.00 1.74 H new ATOM 0 HB2 ALA A 85 -18.318 1.126 0.847 1.00 1.74 H new ATOM 0 HB3 ALA A 85 -17.956 2.839 0.527 1.00 1.74 H new ATOM 1266 N ALA A 86 -21.564 3.618 0.005 1.00 2.09 N ATOM 1267 CA ALA A 86 -22.296 4.870 -0.050 1.00 2.63 C ATOM 1268 C ALA A 86 -22.844 5.216 1.324 1.00 3.28 C ATOM 1269 O ALA A 86 -23.840 4.590 1.736 1.00 3.73 O ATOM 1270 CB ALA A 86 -23.424 4.781 -1.069 1.00 3.12 C ATOM 1271 OXT ALA A 86 -22.284 6.117 1.987 1.00 3.82 O ATOM 0 H ALA A 86 -22.031 2.881 0.533 1.00 2.09 H new ATOM 0 HA ALA A 86 -21.614 5.661 -0.362 1.00 2.63 H new ATOM 0 HB1 ALA A 86 -23.963 5.728 -1.098 1.00 3.12 H new ATOM 0 HB2 ALA A 86 -23.008 4.569 -2.054 1.00 3.12 H new ATOM 0 HB3 ALA A 86 -24.109 3.982 -0.785 1.00 3.12 H new TER 1277 ALA A 86 HETATM 1278 P24 SXO A 87 7.752 -12.570 2.951 1.00 1.12 P HETATM 1279 O26 SXO A 87 8.905 -12.998 3.893 1.00 1.48 O HETATM 1280 O23 SXO A 87 7.862 -12.878 1.438 1.00 1.45 O HETATM 1281 O27 SXO A 87 6.423 -13.217 3.470 1.00 1.11 O HETATM 1282 C28 SXO A 87 6.012 -12.956 4.850 1.00 1.02 C HETATM 1283 C29 SXO A 87 4.637 -13.569 5.134 1.00 1.15 C HETATM 1284 C30 SXO A 87 4.179 -13.011 6.469 1.00 1.14 C HETATM 1285 C31 SXO A 87 3.653 -13.157 4.040 1.00 1.22 C HETATM 1286 C32 SXO A 87 4.734 -15.131 5.190 1.00 1.49 C HETATM 1287 O33 SXO A 87 5.370 -15.634 4.012 1.00 1.65 O HETATM 1288 C34 SXO A 87 3.343 -15.764 5.281 1.00 1.70 C HETATM 1289 O35 SXO A 87 2.835 -16.291 4.287 1.00 1.95 O HETATM 1290 N36 SXO A 87 2.738 -15.729 6.459 1.00 1.69 N HETATM 1291 C37 SXO A 87 1.416 -16.296 6.695 1.00 1.95 C HETATM 1292 C38 SXO A 87 0.756 -15.707 7.931 1.00 1.97 C HETATM 1293 C39 SXO A 87 -0.657 -15.222 7.668 1.00 1.75 C HETATM 1294 O40 SXO A 87 -1.579 -15.456 8.452 1.00 2.21 O HETATM 1295 N41 SXO A 87 -0.794 -14.535 6.544 1.00 1.79 N HETATM 1296 C42 SXO A 87 -2.048 -13.965 6.073 1.00 1.94 C HETATM 1297 C43 SXO A 87 -1.804 -12.662 5.334 1.00 1.99 C HETATM 1298 S1 SXO A 87 -0.670 -12.916 4.051 1.00 1.96 S HETATM 1299 C1 SXO A 87 -0.334 -11.248 3.684 1.00 1.93 C HETATM 1300 O1 SXO A 87 -0.907 -10.293 4.211 1.00 2.52 O HETATM 1301 C2 SXO A 87 0.779 -11.049 2.666 1.00 2.08 C HETATM 1302 C3 SXO A 87 0.385 -10.182 1.474 1.00 1.81 C HETATM 1303 C4 SXO A 87 0.205 -8.724 1.863 1.00 1.94 C HETATM 1304 C5 SXO A 87 0.078 -7.835 0.635 1.00 1.78 C HETATM 1305 C6 SXO A 87 -0.056 -6.371 1.023 1.00 1.64 C HETATM 1306 C7 SXO A 87 -1.414 -6.068 1.639 1.00 1.79 C HETATM 1307 C8 SXO A 87 -2.505 -6.148 0.595 1.00 1.84 C HETATM 0 HO33 SXO A 87 5.717 -14.886 3.483 1.00 1.65 H new HETATM 0 HN41 SXO A 87 0.037 -14.396 5.969 1.00 1.79 H new HETATM 0 HN36 SXO A 87 3.221 -15.283 7.239 1.00 1.69 H new HETATM 0 H43A SXO A 87 -2.742 -12.281 4.931 1.00 1.99 H new HETATM 0 H42A SXO A 87 -2.550 -14.674 5.414 1.00 1.94 H new HETATM 0 H38A SXO A 87 0.736 -16.459 8.720 1.00 1.97 H new HETATM 0 H37A SXO A 87 0.784 -16.116 5.826 1.00 1.95 H new HETATM 0 H31B SXO A 87 3.566 -12.071 4.019 1.00 1.22 H new HETATM 0 H31A SXO A 87 4.013 -13.511 3.074 1.00 1.22 H new HETATM 0 H30B SXO A 87 4.894 -13.287 7.244 1.00 1.14 H new HETATM 0 H30A SXO A 87 4.114 -11.925 6.406 1.00 1.14 H new HETATM 0 H28A SXO A 87 6.749 -13.370 5.538 1.00 1.02 H new HETATM 0 H8B SXO A 87 -2.307 -5.423 -0.194 1.00 1.84 H new HETATM 0 H8A SXO A 87 -2.528 -7.151 0.169 1.00 1.84 H new HETATM 0 H8 SXO A 87 -3.467 -5.928 1.057 1.00 1.84 H new HETATM 0 H7A SXO A 87 -1.620 -6.775 2.442 1.00 1.79 H new HETATM 0 H7 SXO A 87 -1.403 -5.073 2.085 1.00 1.79 H new HETATM 0 H6A SXO A 87 0.730 -6.110 1.732 1.00 1.64 H new HETATM 0 H6 SXO A 87 0.090 -5.747 0.141 1.00 1.64 H new HETATM 0 H5A SXO A 87 0.952 -7.966 -0.003 1.00 1.78 H new HETATM 0 H5 SXO A 87 -0.791 -8.140 0.051 1.00 1.78 H new HETATM 0 H4A SXO A 87 -0.684 -8.618 2.484 1.00 1.94 H new HETATM 0 H43 SXO A 87 -1.424 -11.908 6.024 1.00 1.99 H new HETATM 0 H42 SXO A 87 -2.713 -13.790 6.918 1.00 1.94 H new HETATM 0 H4 SXO A 87 1.054 -8.398 2.464 1.00 1.94 H new HETATM 0 H3A SXO A 87 1.150 -10.259 0.702 1.00 1.81 H new HETATM 0 H38 SXO A 87 1.358 -14.876 8.298 1.00 1.97 H new HETATM 0 H37 SXO A 87 1.500 -17.377 6.809 1.00 1.95 H new HETATM 0 H32 SXO A 87 5.316 -15.388 6.075 1.00 1.49 H new HETATM 0 H31 SXO A 87 2.676 -13.595 4.245 1.00 1.22 H new HETATM 0 H30 SXO A 87 3.199 -13.419 6.717 1.00 1.14 H new HETATM 0 H3 SXO A 87 -0.542 -10.559 1.043 1.00 1.81 H new HETATM 0 H2A SXO A 87 1.636 -10.595 3.164 1.00 2.08 H new HETATM 0 H28 SXO A 87 5.979 -11.881 5.027 1.00 1.02 H new HETATM 0 H2 SXO A 87 1.102 -12.024 2.301 1.00 2.08 H new