USER MOD reduce.3.24.130724 H: found=0, std=0, add=629, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 662 hydrogens (33 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 -158:sc= 1.19 USER MOD Set 1.2: A 48 THR OG1 : rot 76:sc= 2.05 USER MOD Single : A 1 MET CE :methyl -160:sc= -0.145 (180deg=-0.694) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0 (180deg=-0.0716) USER MOD Single : A 3 THR OG1 : rot 180:sc=-0.00214 USER MOD Single : A 6 THR OG1 : rot -1:sc= 1.08 USER MOD Single : A 7 THR OG1 : rot 180:sc=0.000462 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 21:sc= 0.829 USER MOD Single : A 27 SER OG : rot 81:sc= 1.21 USER MOD Single : A 40 TYR OH : rot 173:sc= 0.359 USER MOD Single : A 46 MET CE :methyl 141:sc= -0.509 (180deg=-1.78!) USER MOD Single : A 54 SER OG : rot -97:sc= 1.25 USER MOD Single : A 56 TYR OH : rot 176:sc= -0.787! USER MOD Single : A 59 SER OG : rot 40:sc= 0.00184 USER MOD Single : A 70 THR OG1 : rot 160:sc=-0.000253 USER MOD Single : A 79 ASN : amide:sc= -0.567 X(o=-0.57,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.651 -12.374 -1.224 1.00 3.07 N ATOM 2 CA MET A 1 -18.424 -12.060 -1.954 1.00 2.76 C ATOM 3 C MET A 1 -17.479 -11.336 -1.032 1.00 2.34 C ATOM 4 O MET A 1 -17.534 -10.123 -0.920 1.00 2.38 O ATOM 5 CB MET A 1 -18.716 -11.198 -3.196 1.00 2.93 C ATOM 6 CG MET A 1 -19.622 -11.855 -4.231 1.00 3.33 C ATOM 7 SD MET A 1 -19.931 -10.795 -5.656 1.00 4.18 S ATOM 8 CE MET A 1 -20.744 -9.386 -4.881 1.00 4.50 C ATOM 0 H1 MET A 1 -20.261 -12.976 -1.813 1.00 3.07 H new ATOM 0 H2 MET A 1 -19.413 -12.877 -0.345 1.00 3.07 H new ATOM 0 H3 MET A 1 -20.153 -11.493 -0.994 1.00 3.07 H new ATOM 0 HA MET A 1 -17.972 -12.990 -2.298 1.00 2.76 H new ATOM 0 HB2 MET A 1 -19.175 -10.264 -2.873 1.00 2.93 H new ATOM 0 HB3 MET A 1 -17.770 -10.940 -3.673 1.00 2.93 H new ATOM 0 HG2 MET A 1 -19.167 -12.786 -4.568 1.00 3.33 H new ATOM 0 HG3 MET A 1 -20.572 -12.115 -3.764 1.00 3.33 H new ATOM 0 HE1 MET A 1 -21.302 -8.829 -5.634 1.00 4.50 H new ATOM 0 HE2 MET A 1 -21.429 -9.740 -4.110 1.00 4.50 H new ATOM 0 HE3 MET A 1 -19.994 -8.736 -4.430 1.00 4.50 H new ATOM 20 N ALA A 2 -16.710 -12.089 -0.295 1.00 2.23 N ATOM 21 CA ALA A 2 -15.722 -11.526 0.586 1.00 1.97 C ATOM 22 C ALA A 2 -14.369 -11.712 -0.046 1.00 1.62 C ATOM 23 O ALA A 2 -13.957 -12.832 -0.324 1.00 1.83 O ATOM 24 CB ALA A 2 -15.790 -12.173 1.971 1.00 2.32 C ATOM 0 H ALA A 2 -16.750 -13.108 -0.287 1.00 2.23 H new ATOM 0 HA ALA A 2 -15.912 -10.462 0.730 1.00 1.97 H new ATOM 0 HB1 ALA A 2 -15.033 -11.729 2.617 1.00 2.32 H new ATOM 0 HB2 ALA A 2 -16.777 -12.007 2.402 1.00 2.32 H new ATOM 0 HB3 ALA A 2 -15.608 -13.244 1.882 1.00 2.32 H new ATOM 30 N THR A 3 -13.731 -10.628 -0.371 1.00 1.33 N ATOM 31 CA THR A 3 -12.426 -10.666 -0.967 1.00 1.10 C ATOM 32 C THR A 3 -11.611 -9.497 -0.434 1.00 0.90 C ATOM 33 O THR A 3 -11.517 -8.441 -1.049 1.00 0.87 O ATOM 34 CB THR A 3 -12.504 -10.631 -2.520 1.00 1.27 C ATOM 35 OG1 THR A 3 -13.393 -11.681 -2.976 1.00 1.70 O ATOM 36 CG2 THR A 3 -11.121 -10.854 -3.142 1.00 1.78 C ATOM 0 H THR A 3 -14.101 -9.688 -0.230 1.00 1.33 H new ATOM 0 HA THR A 3 -11.940 -11.604 -0.700 1.00 1.10 H new ATOM 0 HB THR A 3 -12.876 -9.653 -2.825 1.00 1.27 H new ATOM 0 HG1 THR A 3 -13.447 -11.662 -3.954 1.00 1.70 H new ATOM 0 HG21 THR A 3 -11.202 -10.825 -4.229 1.00 1.78 H new ATOM 0 HG22 THR A 3 -10.441 -10.070 -2.808 1.00 1.78 H new ATOM 0 HG23 THR A 3 -10.735 -11.825 -2.833 1.00 1.78 H new ATOM 44 N LEU A 4 -11.171 -9.640 0.781 1.00 0.86 N ATOM 45 CA LEU A 4 -10.362 -8.639 1.407 1.00 0.72 C ATOM 46 C LEU A 4 -8.921 -9.039 1.251 1.00 0.67 C ATOM 47 O LEU A 4 -8.600 -10.229 1.321 1.00 0.83 O ATOM 48 CB LEU A 4 -10.715 -8.458 2.906 1.00 0.71 C ATOM 49 CG LEU A 4 -12.123 -7.916 3.273 1.00 0.87 C ATOM 50 CD1 LEU A 4 -12.427 -6.612 2.545 1.00 0.80 C ATOM 51 CD2 LEU A 4 -13.226 -8.953 3.044 1.00 1.75 C ATOM 0 H LEU A 4 -11.363 -10.454 1.365 1.00 0.86 H new ATOM 0 HA LEU A 4 -10.549 -7.679 0.926 1.00 0.72 H new ATOM 0 HB2 LEU A 4 -10.594 -9.425 3.395 1.00 0.71 H new ATOM 0 HB3 LEU A 4 -9.976 -7.785 3.342 1.00 0.71 H new ATOM 0 HG LEU A 4 -12.107 -7.705 4.342 1.00 0.87 H new ATOM 0 HD11 LEU A 4 -13.420 -6.262 2.826 1.00 0.80 H new ATOM 0 HD12 LEU A 4 -11.686 -5.861 2.819 1.00 0.80 H new ATOM 0 HD13 LEU A 4 -12.392 -6.780 1.469 1.00 0.80 H new ATOM 0 HD21 LEU A 4 -14.191 -8.524 3.316 1.00 1.75 H new ATOM 0 HD22 LEU A 4 -13.241 -9.243 1.993 1.00 1.75 H new ATOM 0 HD23 LEU A 4 -13.033 -9.831 3.660 1.00 1.75 H new ATOM 63 N LEU A 5 -8.073 -8.072 1.031 1.00 0.55 N ATOM 64 CA LEU A 5 -6.665 -8.341 0.827 1.00 0.51 C ATOM 65 C LEU A 5 -5.958 -8.553 2.152 1.00 0.46 C ATOM 66 O LEU A 5 -6.358 -7.996 3.171 1.00 0.50 O ATOM 67 CB LEU A 5 -5.941 -7.232 0.009 1.00 0.53 C ATOM 68 CG LEU A 5 -5.814 -5.815 0.623 1.00 0.62 C ATOM 69 CD1 LEU A 5 -4.569 -5.133 0.080 1.00 0.66 C ATOM 70 CD2 LEU A 5 -7.006 -4.959 0.276 1.00 0.95 C ATOM 0 H LEU A 5 -8.328 -7.085 0.987 1.00 0.55 H new ATOM 0 HA LEU A 5 -6.615 -9.256 0.237 1.00 0.51 H new ATOM 0 HB2 LEU A 5 -4.934 -7.588 -0.211 1.00 0.53 H new ATOM 0 HB3 LEU A 5 -6.460 -7.133 -0.945 1.00 0.53 H new ATOM 0 HG LEU A 5 -5.755 -5.927 1.706 1.00 0.62 H new ATOM 0 HD11 LEU A 5 -4.482 -4.137 0.513 1.00 0.66 H new ATOM 0 HD12 LEU A 5 -3.689 -5.721 0.341 1.00 0.66 H new ATOM 0 HD13 LEU A 5 -4.642 -5.052 -1.005 1.00 0.66 H new ATOM 0 HD21 LEU A 5 -6.887 -3.971 0.721 1.00 0.95 H new ATOM 0 HD22 LEU A 5 -7.081 -4.862 -0.807 1.00 0.95 H new ATOM 0 HD23 LEU A 5 -7.913 -5.424 0.662 1.00 0.95 H new ATOM 82 N THR A 6 -4.930 -9.339 2.115 1.00 0.47 N ATOM 83 CA THR A 6 -4.130 -9.635 3.253 1.00 0.49 C ATOM 84 C THR A 6 -2.794 -8.909 3.144 1.00 0.40 C ATOM 85 O THR A 6 -2.577 -8.096 2.219 1.00 0.38 O ATOM 86 CB THR A 6 -3.891 -11.147 3.387 1.00 0.70 C ATOM 87 OG1 THR A 6 -3.270 -11.673 2.194 1.00 0.82 O ATOM 88 CG2 THR A 6 -5.192 -11.887 3.680 1.00 0.93 C ATOM 0 H THR A 6 -4.617 -9.806 1.264 1.00 0.47 H new ATOM 0 HA THR A 6 -4.662 -9.296 4.142 1.00 0.49 H new ATOM 0 HB THR A 6 -3.216 -11.304 4.228 1.00 0.70 H new ATOM 0 HG1 THR A 6 -3.142 -10.949 1.546 1.00 0.82 H new ATOM 0 HG21 THR A 6 -4.991 -12.955 3.769 1.00 0.93 H new ATOM 0 HG22 THR A 6 -5.618 -11.518 4.613 1.00 0.93 H new ATOM 0 HG23 THR A 6 -5.898 -11.718 2.867 1.00 0.93 H new ATOM 96 N THR A 7 -1.886 -9.216 4.038 1.00 0.44 N ATOM 97 CA THR A 7 -0.599 -8.606 4.015 1.00 0.42 C ATOM 98 C THR A 7 0.270 -9.180 2.869 1.00 0.37 C ATOM 99 O THR A 7 1.276 -8.584 2.491 1.00 0.39 O ATOM 100 CB THR A 7 0.099 -8.781 5.371 1.00 0.50 C ATOM 101 OG1 THR A 7 -0.889 -8.613 6.406 1.00 0.58 O ATOM 102 CG2 THR A 7 1.164 -7.713 5.556 1.00 0.54 C ATOM 0 H THR A 7 -2.025 -9.890 4.791 1.00 0.44 H new ATOM 0 HA THR A 7 -0.730 -7.540 3.829 1.00 0.42 H new ATOM 0 HB THR A 7 0.563 -9.766 5.417 1.00 0.50 H new ATOM 0 HG1 THR A 7 -0.466 -8.722 7.283 1.00 0.58 H new ATOM 0 HG21 THR A 7 1.651 -7.849 6.522 1.00 0.54 H new ATOM 0 HG22 THR A 7 1.905 -7.796 4.761 1.00 0.54 H new ATOM 0 HG23 THR A 7 0.701 -6.727 5.519 1.00 0.54 H new ATOM 110 N ASP A 8 -0.160 -10.313 2.276 1.00 0.41 N ATOM 111 CA ASP A 8 0.564 -10.891 1.127 1.00 0.46 C ATOM 112 C ASP A 8 0.353 -10.027 -0.074 1.00 0.42 C ATOM 113 O ASP A 8 1.281 -9.720 -0.809 1.00 0.47 O ATOM 114 CB ASP A 8 0.115 -12.321 0.786 1.00 0.62 C ATOM 115 CG ASP A 8 0.761 -13.407 1.618 1.00 1.41 C ATOM 116 OD1 ASP A 8 1.967 -13.673 1.422 1.00 1.98 O ATOM 117 OD2 ASP A 8 0.063 -14.032 2.446 1.00 2.01 O ATOM 0 H ASP A 8 -0.987 -10.836 2.566 1.00 0.41 H new ATOM 0 HA ASP A 8 1.616 -10.936 1.408 1.00 0.46 H new ATOM 0 HB2 ASP A 8 -0.966 -12.385 0.907 1.00 0.62 H new ATOM 0 HB3 ASP A 8 0.330 -12.513 -0.265 1.00 0.62 H new ATOM 122 N ASP A 9 -0.883 -9.615 -0.235 1.00 0.41 N ATOM 123 CA ASP A 9 -1.317 -8.767 -1.333 1.00 0.46 C ATOM 124 C ASP A 9 -0.575 -7.451 -1.292 1.00 0.40 C ATOM 125 O ASP A 9 -0.018 -7.009 -2.300 1.00 0.46 O ATOM 126 CB ASP A 9 -2.812 -8.465 -1.219 1.00 0.54 C ATOM 127 CG ASP A 9 -3.677 -9.695 -1.116 1.00 0.98 C ATOM 128 OD1 ASP A 9 -3.710 -10.311 -0.025 1.00 1.83 O ATOM 129 OD2 ASP A 9 -4.346 -10.035 -2.092 1.00 1.21 O ATOM 0 H ASP A 9 -1.636 -9.863 0.406 1.00 0.41 H new ATOM 0 HA ASP A 9 -1.113 -9.294 -2.265 1.00 0.46 H new ATOM 0 HB2 ASP A 9 -2.981 -7.840 -0.342 1.00 0.54 H new ATOM 0 HB3 ASP A 9 -3.123 -7.886 -2.088 1.00 0.54 H new ATOM 134 N LEU A 10 -0.559 -6.838 -0.105 1.00 0.36 N ATOM 135 CA LEU A 10 0.115 -5.563 0.108 1.00 0.35 C ATOM 136 C LEU A 10 1.615 -5.701 -0.171 1.00 0.33 C ATOM 137 O LEU A 10 2.220 -4.848 -0.815 1.00 0.36 O ATOM 138 CB LEU A 10 -0.121 -5.080 1.546 1.00 0.37 C ATOM 139 CG LEU A 10 0.420 -3.691 1.900 1.00 0.41 C ATOM 140 CD1 LEU A 10 -0.230 -2.618 1.047 1.00 0.51 C ATOM 141 CD2 LEU A 10 0.204 -3.406 3.376 1.00 0.48 C ATOM 0 H LEU A 10 -1.012 -7.213 0.729 1.00 0.36 H new ATOM 0 HA LEU A 10 -0.297 -4.826 -0.582 1.00 0.35 H new ATOM 0 HB2 LEU A 10 -1.194 -5.086 1.736 1.00 0.37 H new ATOM 0 HB3 LEU A 10 0.327 -5.804 2.227 1.00 0.37 H new ATOM 0 HG LEU A 10 1.490 -3.678 1.693 1.00 0.41 H new ATOM 0 HD11 LEU A 10 0.173 -1.643 1.320 1.00 0.51 H new ATOM 0 HD12 LEU A 10 -0.023 -2.815 -0.005 1.00 0.51 H new ATOM 0 HD13 LEU A 10 -1.307 -2.625 1.212 1.00 0.51 H new ATOM 0 HD21 LEU A 10 0.592 -2.416 3.616 1.00 0.48 H new ATOM 0 HD22 LEU A 10 -0.862 -3.442 3.601 1.00 0.48 H new ATOM 0 HD23 LEU A 10 0.726 -4.155 3.971 1.00 0.48 H new ATOM 153 N ARG A 11 2.184 -6.808 0.296 1.00 0.33 N ATOM 154 CA ARG A 11 3.587 -7.115 0.098 1.00 0.37 C ATOM 155 C ARG A 11 3.892 -7.327 -1.390 1.00 0.39 C ATOM 156 O ARG A 11 4.928 -6.901 -1.879 1.00 0.45 O ATOM 157 CB ARG A 11 3.983 -8.338 0.965 1.00 0.45 C ATOM 158 CG ARG A 11 5.415 -8.832 0.797 1.00 0.72 C ATOM 159 CD ARG A 11 5.793 -9.857 1.879 1.00 0.63 C ATOM 160 NE ARG A 11 4.891 -11.025 1.936 1.00 1.12 N ATOM 161 CZ ARG A 11 4.801 -11.893 2.972 1.00 1.36 C ATOM 162 NH1 ARG A 11 5.521 -11.713 4.077 1.00 1.47 N ATOM 163 NH2 ARG A 11 3.969 -12.912 2.930 1.00 2.27 N ATOM 0 H ARG A 11 1.677 -7.518 0.825 1.00 0.33 H new ATOM 0 HA ARG A 11 4.194 -6.270 0.422 1.00 0.37 H new ATOM 0 HB2 ARG A 11 3.827 -8.083 2.013 1.00 0.45 H new ATOM 0 HB3 ARG A 11 3.305 -9.159 0.733 1.00 0.45 H new ATOM 0 HG2 ARG A 11 5.531 -9.283 -0.188 1.00 0.72 H new ATOM 0 HG3 ARG A 11 6.100 -7.985 0.843 1.00 0.72 H new ATOM 0 HD2 ARG A 11 6.810 -10.204 1.698 1.00 0.63 H new ATOM 0 HD3 ARG A 11 5.793 -9.362 2.850 1.00 0.63 H new ATOM 0 HE ARG A 11 4.287 -11.191 1.131 1.00 1.12 H new ATOM 0 HH11 ARG A 11 6.150 -10.914 4.151 1.00 1.47 H new ATOM 0 HH12 ARG A 11 5.443 -12.374 4.850 1.00 1.47 H new ATOM 0 HH21 ARG A 11 3.381 -13.057 2.109 1.00 2.27 H new ATOM 0 HH22 ARG A 11 3.913 -13.557 3.718 1.00 2.27 H new ATOM 177 N ARG A 12 2.962 -7.971 -2.096 1.00 0.40 N ATOM 178 CA ARG A 12 3.084 -8.231 -3.531 1.00 0.48 C ATOM 179 C ARG A 12 3.158 -6.925 -4.298 1.00 0.47 C ATOM 180 O ARG A 12 4.117 -6.672 -5.017 1.00 0.50 O ATOM 181 CB ARG A 12 1.871 -9.022 -4.035 1.00 0.56 C ATOM 182 CG ARG A 12 1.936 -9.404 -5.520 1.00 0.94 C ATOM 183 CD ARG A 12 3.077 -10.366 -5.793 1.00 1.18 C ATOM 184 NE ARG A 12 2.862 -11.663 -5.146 1.00 1.76 N ATOM 185 CZ ARG A 12 3.807 -12.446 -4.620 1.00 2.29 C ATOM 186 NH1 ARG A 12 5.051 -12.000 -4.448 1.00 2.31 N ATOM 187 NH2 ARG A 12 3.495 -13.684 -4.250 1.00 3.30 N ATOM 0 H ARG A 12 2.099 -8.329 -1.687 1.00 0.40 H new ATOM 0 HA ARG A 12 3.995 -8.808 -3.692 1.00 0.48 H new ATOM 0 HB2 ARG A 12 1.774 -9.932 -3.442 1.00 0.56 H new ATOM 0 HB3 ARG A 12 0.971 -8.432 -3.863 1.00 0.56 H new ATOM 0 HG2 ARG A 12 0.993 -9.860 -5.822 1.00 0.94 H new ATOM 0 HG3 ARG A 12 2.063 -8.505 -6.124 1.00 0.94 H new ATOM 0 HD2 ARG A 12 3.182 -10.509 -6.868 1.00 1.18 H new ATOM 0 HD3 ARG A 12 4.011 -9.932 -5.436 1.00 1.18 H new ATOM 0 HE ARG A 12 1.900 -11.999 -5.092 1.00 1.76 H new ATOM 0 HH11 ARG A 12 5.293 -11.047 -4.720 1.00 2.31 H new ATOM 0 HH12 ARG A 12 5.761 -12.611 -4.045 1.00 2.31 H new ATOM 0 HH21 ARG A 12 2.542 -14.027 -4.369 1.00 3.30 H new ATOM 0 HH22 ARG A 12 4.209 -14.291 -3.847 1.00 3.30 H new ATOM 201 N ALA A 13 2.143 -6.112 -4.106 1.00 0.47 N ATOM 202 CA ALA A 13 1.997 -4.825 -4.805 1.00 0.53 C ATOM 203 C ALA A 13 3.170 -3.879 -4.546 1.00 0.46 C ATOM 204 O ALA A 13 3.575 -3.120 -5.427 1.00 0.48 O ATOM 205 CB ALA A 13 0.687 -4.167 -4.411 1.00 0.63 C ATOM 0 H ALA A 13 1.382 -6.314 -3.458 1.00 0.47 H new ATOM 0 HA ALA A 13 1.993 -5.035 -5.875 1.00 0.53 H new ATOM 0 HB1 ALA A 13 0.587 -3.215 -4.933 1.00 0.63 H new ATOM 0 HB2 ALA A 13 -0.144 -4.819 -4.682 1.00 0.63 H new ATOM 0 HB3 ALA A 13 0.676 -3.994 -3.335 1.00 0.63 H new ATOM 211 N LEU A 14 3.715 -3.943 -3.351 1.00 0.42 N ATOM 212 CA LEU A 14 4.837 -3.107 -2.962 1.00 0.39 C ATOM 213 C LEU A 14 6.105 -3.539 -3.752 1.00 0.40 C ATOM 214 O LEU A 14 6.958 -2.720 -4.087 1.00 0.46 O ATOM 215 CB LEU A 14 5.052 -3.250 -1.441 1.00 0.45 C ATOM 216 CG LEU A 14 5.905 -2.178 -0.741 1.00 0.54 C ATOM 217 CD1 LEU A 14 5.228 -0.814 -0.820 1.00 0.44 C ATOM 218 CD2 LEU A 14 6.134 -2.545 0.712 1.00 1.00 C ATOM 0 H LEU A 14 3.395 -4.576 -2.618 1.00 0.42 H new ATOM 0 HA LEU A 14 4.636 -2.061 -3.194 1.00 0.39 H new ATOM 0 HB2 LEU A 14 4.073 -3.266 -0.963 1.00 0.45 H new ATOM 0 HB3 LEU A 14 5.513 -4.220 -1.256 1.00 0.45 H new ATOM 0 HG LEU A 14 6.866 -2.128 -1.253 1.00 0.54 H new ATOM 0 HD11 LEU A 14 5.848 -0.071 -0.319 1.00 0.44 H new ATOM 0 HD12 LEU A 14 5.097 -0.533 -1.865 1.00 0.44 H new ATOM 0 HD13 LEU A 14 4.254 -0.862 -0.333 1.00 0.44 H new ATOM 0 HD21 LEU A 14 6.739 -1.775 1.191 1.00 1.00 H new ATOM 0 HD22 LEU A 14 5.174 -2.622 1.223 1.00 1.00 H new ATOM 0 HD23 LEU A 14 6.653 -3.502 0.768 1.00 1.00 H new ATOM 230 N VAL A 15 6.193 -4.828 -4.064 1.00 0.44 N ATOM 231 CA VAL A 15 7.298 -5.379 -4.845 1.00 0.53 C ATOM 232 C VAL A 15 7.072 -5.130 -6.358 1.00 0.55 C ATOM 233 O VAL A 15 8.019 -5.122 -7.148 1.00 0.64 O ATOM 234 CB VAL A 15 7.514 -6.911 -4.556 1.00 0.61 C ATOM 235 CG1 VAL A 15 8.632 -7.509 -5.403 1.00 0.74 C ATOM 236 CG2 VAL A 15 7.823 -7.137 -3.081 1.00 0.64 C ATOM 0 H VAL A 15 5.500 -5.522 -3.783 1.00 0.44 H new ATOM 0 HA VAL A 15 8.207 -4.861 -4.538 1.00 0.53 H new ATOM 0 HB VAL A 15 6.585 -7.415 -4.822 1.00 0.61 H new ATOM 0 HG11 VAL A 15 8.741 -8.567 -5.166 1.00 0.74 H new ATOM 0 HG12 VAL A 15 8.388 -7.397 -6.459 1.00 0.74 H new ATOM 0 HG13 VAL A 15 9.567 -6.991 -5.190 1.00 0.74 H new ATOM 0 HG21 VAL A 15 7.969 -8.202 -2.899 1.00 0.64 H new ATOM 0 HG22 VAL A 15 8.729 -6.595 -2.812 1.00 0.64 H new ATOM 0 HG23 VAL A 15 6.991 -6.776 -2.476 1.00 0.64 H new ATOM 246 N GLU A 16 5.820 -4.878 -6.754 1.00 0.59 N ATOM 247 CA GLU A 16 5.521 -4.640 -8.176 1.00 0.69 C ATOM 248 C GLU A 16 6.088 -3.300 -8.631 1.00 0.65 C ATOM 249 O GLU A 16 6.460 -3.133 -9.802 1.00 0.77 O ATOM 250 CB GLU A 16 4.009 -4.710 -8.495 1.00 0.89 C ATOM 251 CG GLU A 16 3.358 -6.069 -8.245 1.00 1.11 C ATOM 252 CD GLU A 16 1.926 -6.112 -8.742 1.00 1.54 C ATOM 253 OE1 GLU A 16 1.053 -5.413 -8.166 1.00 2.18 O ATOM 254 OE2 GLU A 16 1.641 -6.855 -9.689 1.00 1.95 O ATOM 0 H GLU A 16 5.014 -4.833 -6.131 1.00 0.59 H new ATOM 0 HA GLU A 16 6.004 -5.446 -8.729 1.00 0.69 H new ATOM 0 HB2 GLU A 16 3.492 -3.961 -7.896 1.00 0.89 H new ATOM 0 HB3 GLU A 16 3.861 -4.440 -9.541 1.00 0.89 H new ATOM 0 HG2 GLU A 16 3.938 -6.846 -8.743 1.00 1.11 H new ATOM 0 HG3 GLU A 16 3.378 -6.290 -7.178 1.00 1.11 H new ATOM 261 N SER A 17 6.168 -2.353 -7.714 1.00 0.59 N ATOM 262 CA SER A 17 6.704 -1.052 -8.022 1.00 0.64 C ATOM 263 C SER A 17 8.239 -1.053 -7.921 1.00 0.74 C ATOM 264 O SER A 17 8.933 -0.471 -8.761 1.00 1.04 O ATOM 265 CB SER A 17 6.070 -0.021 -7.091 1.00 0.68 C ATOM 266 OG SER A 17 6.171 -0.449 -5.742 1.00 1.27 O ATOM 0 H SER A 17 5.865 -2.468 -6.747 1.00 0.59 H new ATOM 0 HA SER A 17 6.460 -0.787 -9.051 1.00 0.64 H new ATOM 0 HB2 SER A 17 6.566 0.942 -7.212 1.00 0.68 H new ATOM 0 HB3 SER A 17 5.023 0.124 -7.357 1.00 0.68 H new ATOM 0 HG SER A 17 5.494 0.009 -5.202 1.00 1.27 H new ATOM 272 N ALA A 18 8.774 -1.749 -6.930 1.00 0.70 N ATOM 273 CA ALA A 18 10.205 -1.799 -6.740 1.00 0.87 C ATOM 274 C ALA A 18 10.705 -3.231 -6.706 1.00 1.05 C ATOM 275 O ALA A 18 10.897 -3.809 -5.643 1.00 1.57 O ATOM 276 CB ALA A 18 10.628 -1.033 -5.485 1.00 0.95 C ATOM 0 H ALA A 18 8.235 -2.284 -6.249 1.00 0.70 H new ATOM 0 HA ALA A 18 10.668 -1.307 -7.596 1.00 0.87 H new ATOM 0 HB1 ALA A 18 11.711 -1.090 -5.371 1.00 0.95 H new ATOM 0 HB2 ALA A 18 10.328 0.011 -5.577 1.00 0.95 H new ATOM 0 HB3 ALA A 18 10.148 -1.473 -4.611 1.00 0.95 H new ATOM 282 N GLY A 19 10.864 -3.816 -7.872 1.00 0.98 N ATOM 283 CA GLY A 19 11.327 -5.189 -7.960 1.00 1.32 C ATOM 284 C GLY A 19 12.603 -5.307 -8.746 1.00 1.47 C ATOM 285 O GLY A 19 13.041 -6.407 -9.079 1.00 1.85 O ATOM 0 H GLY A 19 10.682 -3.368 -8.770 1.00 0.98 H new ATOM 0 HA2 GLY A 19 11.483 -5.584 -6.956 1.00 1.32 H new ATOM 0 HA3 GLY A 19 10.556 -5.802 -8.427 1.00 1.32 H new ATOM 289 N GLU A 20 13.207 -4.172 -9.046 1.00 1.96 N ATOM 290 CA GLU A 20 14.441 -4.153 -9.838 1.00 2.68 C ATOM 291 C GLU A 20 15.670 -4.065 -8.942 1.00 2.91 C ATOM 292 O GLU A 20 16.793 -3.924 -9.414 1.00 3.66 O ATOM 293 CB GLU A 20 14.424 -3.011 -10.866 1.00 3.52 C ATOM 294 CG GLU A 20 13.381 -3.202 -11.948 1.00 4.20 C ATOM 295 CD GLU A 20 13.373 -2.094 -12.972 1.00 4.87 C ATOM 296 OE1 GLU A 20 14.294 -2.034 -13.793 1.00 5.31 O ATOM 297 OE2 GLU A 20 12.412 -1.277 -12.981 1.00 5.27 O ATOM 0 H GLU A 20 12.872 -3.252 -8.759 1.00 1.96 H new ATOM 0 HA GLU A 20 14.496 -5.094 -10.386 1.00 2.68 H new ATOM 0 HB2 GLU A 20 14.236 -2.069 -10.351 1.00 3.52 H new ATOM 0 HB3 GLU A 20 15.408 -2.931 -11.328 1.00 3.52 H new ATOM 0 HG2 GLU A 20 13.560 -4.152 -12.452 1.00 4.20 H new ATOM 0 HG3 GLU A 20 12.396 -3.267 -11.486 1.00 4.20 H new ATOM 304 N THR A 21 15.443 -4.176 -7.656 1.00 2.73 N ATOM 305 CA THR A 21 16.492 -4.151 -6.674 1.00 3.25 C ATOM 306 C THR A 21 16.287 -5.273 -5.652 1.00 3.14 C ATOM 307 O THR A 21 15.379 -6.097 -5.811 1.00 3.43 O ATOM 308 CB THR A 21 16.597 -2.761 -5.989 1.00 3.93 C ATOM 309 OG1 THR A 21 15.268 -2.238 -5.748 1.00 4.30 O ATOM 310 CG2 THR A 21 17.402 -1.768 -6.831 1.00 4.40 C ATOM 0 H THR A 21 14.510 -4.288 -7.259 1.00 2.73 H new ATOM 0 HA THR A 21 17.441 -4.324 -7.181 1.00 3.25 H new ATOM 0 HB THR A 21 17.123 -2.893 -5.044 1.00 3.93 H new ATOM 0 HG1 THR A 21 15.335 -1.362 -5.314 1.00 4.30 H new ATOM 0 HG21 THR A 21 17.451 -0.809 -6.315 1.00 4.40 H new ATOM 0 HG22 THR A 21 18.411 -2.152 -6.980 1.00 4.40 H new ATOM 0 HG23 THR A 21 16.918 -1.635 -7.799 1.00 4.40 H new ATOM 318 N ASP A 22 17.095 -5.307 -4.612 1.00 3.24 N ATOM 319 CA ASP A 22 16.972 -6.352 -3.595 1.00 3.46 C ATOM 320 C ASP A 22 15.742 -6.148 -2.727 1.00 3.15 C ATOM 321 O ASP A 22 15.114 -7.106 -2.300 1.00 3.71 O ATOM 322 CB ASP A 22 18.244 -6.486 -2.742 1.00 4.08 C ATOM 323 CG ASP A 22 19.435 -7.012 -3.535 1.00 4.82 C ATOM 324 OD1 ASP A 22 20.073 -6.231 -4.263 1.00 5.44 O ATOM 325 OD2 ASP A 22 19.751 -8.206 -3.427 1.00 5.14 O ATOM 0 H ASP A 22 17.841 -4.632 -4.442 1.00 3.24 H new ATOM 0 HA ASP A 22 16.846 -7.294 -4.129 1.00 3.46 H new ATOM 0 HB2 ASP A 22 18.496 -5.514 -2.319 1.00 4.08 H new ATOM 0 HB3 ASP A 22 18.046 -7.156 -1.905 1.00 4.08 H new ATOM 330 N GLY A 23 15.384 -4.898 -2.474 1.00 2.69 N ATOM 331 CA GLY A 23 14.173 -4.631 -1.711 1.00 2.70 C ATOM 332 C GLY A 23 14.406 -4.120 -0.301 1.00 2.24 C ATOM 333 O GLY A 23 13.471 -3.719 0.347 1.00 2.70 O ATOM 0 H GLY A 23 15.899 -4.071 -2.777 1.00 2.69 H new ATOM 0 HA2 GLY A 23 13.574 -3.899 -2.253 1.00 2.70 H new ATOM 0 HA3 GLY A 23 13.585 -5.547 -1.657 1.00 2.70 H new ATOM 337 N THR A 24 15.676 -4.112 0.160 1.00 1.89 N ATOM 338 CA THR A 24 16.072 -3.653 1.525 1.00 1.88 C ATOM 339 C THR A 24 15.310 -4.351 2.680 1.00 1.65 C ATOM 340 O THR A 24 15.220 -3.825 3.792 1.00 2.03 O ATOM 341 CB THR A 24 16.023 -2.092 1.676 1.00 2.50 C ATOM 342 OG1 THR A 24 14.813 -1.545 1.142 1.00 3.09 O ATOM 343 CG2 THR A 24 17.216 -1.433 1.012 1.00 2.87 C ATOM 0 H THR A 24 16.467 -4.425 -0.403 1.00 1.89 H new ATOM 0 HA THR A 24 17.112 -3.966 1.621 1.00 1.88 H new ATOM 0 HB THR A 24 16.055 -1.882 2.745 1.00 2.50 H new ATOM 0 HG1 THR A 24 14.129 -2.245 1.099 1.00 3.09 H new ATOM 0 HG21 THR A 24 17.150 -0.352 1.136 1.00 2.87 H new ATOM 0 HG22 THR A 24 18.135 -1.796 1.473 1.00 2.87 H new ATOM 0 HG23 THR A 24 17.222 -1.677 -0.050 1.00 2.87 H new ATOM 351 N ASP A 25 14.890 -5.596 2.404 1.00 1.52 N ATOM 352 CA ASP A 25 14.081 -6.455 3.305 1.00 1.56 C ATOM 353 C ASP A 25 12.667 -5.863 3.457 1.00 1.29 C ATOM 354 O ASP A 25 12.373 -4.797 2.907 1.00 1.63 O ATOM 355 CB ASP A 25 14.753 -6.711 4.683 1.00 2.14 C ATOM 356 CG ASP A 25 14.254 -7.990 5.358 1.00 2.62 C ATOM 357 OD1 ASP A 25 13.159 -8.000 5.979 1.00 3.06 O ATOM 358 OD2 ASP A 25 14.945 -9.010 5.267 1.00 3.01 O ATOM 0 H ASP A 25 15.108 -6.054 1.519 1.00 1.52 H new ATOM 0 HA ASP A 25 14.008 -7.438 2.839 1.00 1.56 H new ATOM 0 HB2 ASP A 25 15.833 -6.774 4.549 1.00 2.14 H new ATOM 0 HB3 ASP A 25 14.562 -5.861 5.339 1.00 2.14 H new ATOM 363 N LEU A 26 11.808 -6.532 4.194 1.00 1.14 N ATOM 364 CA LEU A 26 10.401 -6.158 4.302 1.00 0.93 C ATOM 365 C LEU A 26 9.732 -7.208 5.167 1.00 0.97 C ATOM 366 O LEU A 26 9.134 -6.922 6.223 1.00 1.44 O ATOM 367 CB LEU A 26 9.752 -6.192 2.885 1.00 1.11 C ATOM 368 CG LEU A 26 8.367 -5.561 2.726 1.00 0.87 C ATOM 369 CD1 LEU A 26 8.436 -4.072 2.975 1.00 1.38 C ATOM 370 CD2 LEU A 26 7.810 -5.846 1.341 1.00 1.53 C ATOM 0 H LEU A 26 12.060 -7.356 4.741 1.00 1.14 H new ATOM 0 HA LEU A 26 10.292 -5.160 4.726 1.00 0.93 H new ATOM 0 HB2 LEU A 26 10.430 -5.693 2.193 1.00 1.11 H new ATOM 0 HB3 LEU A 26 9.685 -7.234 2.571 1.00 1.11 H new ATOM 0 HG LEU A 26 7.697 -6.003 3.463 1.00 0.87 H new ATOM 0 HD11 LEU A 26 7.443 -3.637 2.858 1.00 1.38 H new ATOM 0 HD12 LEU A 26 8.796 -3.889 3.987 1.00 1.38 H new ATOM 0 HD13 LEU A 26 9.119 -3.615 2.259 1.00 1.38 H new ATOM 0 HD21 LEU A 26 6.825 -5.390 1.244 1.00 1.53 H new ATOM 0 HD22 LEU A 26 8.478 -5.429 0.587 1.00 1.53 H new ATOM 0 HD23 LEU A 26 7.727 -6.923 1.197 1.00 1.53 H new ATOM 382 N SER A 27 9.871 -8.441 4.689 1.00 1.01 N ATOM 383 CA SER A 27 9.343 -9.647 5.303 1.00 1.18 C ATOM 384 C SER A 27 7.856 -9.513 5.686 1.00 1.27 C ATOM 385 O SER A 27 6.989 -9.538 4.810 1.00 1.98 O ATOM 386 CB SER A 27 10.251 -10.098 6.465 1.00 1.52 C ATOM 387 OG SER A 27 11.605 -10.212 6.022 1.00 2.26 O ATOM 0 H SER A 27 10.378 -8.631 3.825 1.00 1.01 H new ATOM 0 HA SER A 27 9.359 -10.446 4.562 1.00 1.18 H new ATOM 0 HB2 SER A 27 10.188 -9.381 7.284 1.00 1.52 H new ATOM 0 HB3 SER A 27 9.907 -11.056 6.854 1.00 1.52 H new ATOM 0 HG SER A 27 12.023 -9.325 6.015 1.00 2.26 H new ATOM 393 N GLY A 28 7.568 -9.356 6.946 1.00 1.18 N ATOM 394 CA GLY A 28 6.213 -9.147 7.364 1.00 1.46 C ATOM 395 C GLY A 28 6.193 -8.312 8.594 1.00 1.19 C ATOM 396 O GLY A 28 5.230 -8.300 9.336 1.00 1.73 O ATOM 0 H GLY A 28 8.254 -9.369 7.701 1.00 1.18 H new ATOM 0 HA2 GLY A 28 5.649 -8.657 6.571 1.00 1.46 H new ATOM 0 HA3 GLY A 28 5.729 -10.105 7.555 1.00 1.46 H new ATOM 400 N ASP A 29 7.261 -7.574 8.788 1.00 0.90 N ATOM 401 CA ASP A 29 7.452 -6.788 9.998 1.00 0.83 C ATOM 402 C ASP A 29 7.577 -5.335 9.590 1.00 0.79 C ATOM 403 O ASP A 29 8.127 -4.493 10.292 1.00 1.33 O ATOM 404 CB ASP A 29 8.720 -7.263 10.740 1.00 1.20 C ATOM 405 CG ASP A 29 8.677 -8.749 11.124 1.00 1.95 C ATOM 406 OD1 ASP A 29 9.000 -9.618 10.261 1.00 2.68 O ATOM 407 OD2 ASP A 29 8.357 -9.088 12.293 1.00 2.44 O ATOM 0 H ASP A 29 8.025 -7.497 8.116 1.00 0.90 H new ATOM 0 HA ASP A 29 6.607 -6.910 10.676 1.00 0.83 H new ATOM 0 HB2 ASP A 29 9.591 -7.083 10.110 1.00 1.20 H new ATOM 0 HB3 ASP A 29 8.850 -6.665 11.642 1.00 1.20 H new ATOM 412 N PHE A 30 6.993 -5.055 8.454 1.00 0.42 N ATOM 413 CA PHE A 30 7.058 -3.764 7.831 1.00 0.36 C ATOM 414 C PHE A 30 5.841 -2.913 8.163 1.00 0.32 C ATOM 415 O PHE A 30 5.712 -1.822 7.673 1.00 0.35 O ATOM 416 CB PHE A 30 7.215 -3.916 6.302 1.00 0.37 C ATOM 417 CG PHE A 30 6.031 -4.546 5.573 1.00 0.35 C ATOM 418 CD1 PHE A 30 5.877 -5.925 5.497 1.00 0.40 C ATOM 419 CD2 PHE A 30 5.098 -3.747 4.939 1.00 0.38 C ATOM 420 CE1 PHE A 30 4.824 -6.481 4.809 1.00 0.46 C ATOM 421 CE2 PHE A 30 4.037 -4.298 4.254 1.00 0.42 C ATOM 422 CZ PHE A 30 3.901 -5.667 4.188 1.00 0.46 C ATOM 0 H PHE A 30 6.447 -5.736 7.926 1.00 0.42 H new ATOM 0 HA PHE A 30 7.932 -3.248 8.228 1.00 0.36 H new ATOM 0 HB2 PHE A 30 7.398 -2.930 5.875 1.00 0.37 H new ATOM 0 HB3 PHE A 30 8.102 -4.519 6.105 1.00 0.37 H new ATOM 0 HD1 PHE A 30 6.594 -6.569 5.985 1.00 0.40 H new ATOM 0 HD2 PHE A 30 5.202 -2.673 4.981 1.00 0.38 H new ATOM 0 HE1 PHE A 30 4.720 -7.555 4.755 1.00 0.46 H new ATOM 0 HE2 PHE A 30 3.314 -3.658 3.770 1.00 0.42 H new ATOM 0 HZ PHE A 30 3.072 -6.102 3.650 1.00 0.46 H new ATOM 432 N LEU A 31 4.976 -3.414 9.007 1.00 0.35 N ATOM 433 CA LEU A 31 3.737 -2.706 9.318 1.00 0.36 C ATOM 434 C LEU A 31 3.948 -1.570 10.306 1.00 0.39 C ATOM 435 O LEU A 31 3.213 -0.596 10.284 1.00 0.46 O ATOM 436 CB LEU A 31 2.671 -3.679 9.819 1.00 0.40 C ATOM 437 CG LEU A 31 2.256 -4.774 8.828 1.00 0.39 C ATOM 438 CD1 LEU A 31 1.187 -5.653 9.435 1.00 0.45 C ATOM 439 CD2 LEU A 31 1.777 -4.168 7.517 1.00 0.38 C ATOM 0 H LEU A 31 5.095 -4.302 9.494 1.00 0.35 H new ATOM 0 HA LEU A 31 3.386 -2.252 8.391 1.00 0.36 H new ATOM 0 HB2 LEU A 31 3.038 -4.156 10.728 1.00 0.40 H new ATOM 0 HB3 LEU A 31 1.784 -3.108 10.095 1.00 0.40 H new ATOM 0 HG LEU A 31 3.129 -5.390 8.612 1.00 0.39 H new ATOM 0 HD11 LEU A 31 0.902 -6.425 8.721 1.00 0.45 H new ATOM 0 HD12 LEU A 31 1.572 -6.121 10.341 1.00 0.45 H new ATOM 0 HD13 LEU A 31 0.315 -5.048 9.682 1.00 0.45 H new ATOM 0 HD21 LEU A 31 1.489 -4.965 6.832 1.00 0.38 H new ATOM 0 HD22 LEU A 31 0.918 -3.524 7.706 1.00 0.38 H new ATOM 0 HD23 LEU A 31 2.580 -3.580 7.073 1.00 0.38 H new ATOM 451 N ASP A 32 4.963 -1.688 11.151 1.00 0.43 N ATOM 452 CA ASP A 32 5.242 -0.646 12.167 1.00 0.52 C ATOM 453 C ASP A 32 6.240 0.363 11.655 1.00 0.50 C ATOM 454 O ASP A 32 6.448 1.417 12.272 1.00 0.66 O ATOM 455 CB ASP A 32 5.812 -1.236 13.467 1.00 0.69 C ATOM 456 CG ASP A 32 4.884 -2.180 14.177 1.00 1.46 C ATOM 457 OD1 ASP A 32 3.915 -1.701 14.777 1.00 1.95 O ATOM 458 OD2 ASP A 32 5.121 -3.416 14.127 1.00 2.20 O ATOM 0 H ASP A 32 5.607 -2.479 11.165 1.00 0.43 H new ATOM 0 HA ASP A 32 4.283 -0.171 12.371 1.00 0.52 H new ATOM 0 HB2 ASP A 32 6.740 -1.761 13.238 1.00 0.69 H new ATOM 0 HB3 ASP A 32 6.066 -0.419 14.142 1.00 0.69 H new ATOM 463 N LEU A 33 6.856 0.044 10.541 1.00 0.42 N ATOM 464 CA LEU A 33 7.892 0.879 9.987 1.00 0.50 C ATOM 465 C LEU A 33 7.270 1.914 9.031 1.00 0.45 C ATOM 466 O LEU A 33 6.143 1.739 8.592 1.00 0.57 O ATOM 467 CB LEU A 33 9.029 -0.005 9.364 1.00 0.66 C ATOM 468 CG LEU A 33 8.735 -0.874 8.136 1.00 0.80 C ATOM 469 CD1 LEU A 33 8.477 -0.064 6.877 1.00 1.52 C ATOM 470 CD2 LEU A 33 9.887 -1.826 7.931 1.00 1.18 C ATOM 0 H LEU A 33 6.654 -0.795 9.998 1.00 0.42 H new ATOM 0 HA LEU A 33 8.383 1.459 10.768 1.00 0.50 H new ATOM 0 HB2 LEU A 33 9.851 0.661 9.101 1.00 0.66 H new ATOM 0 HB3 LEU A 33 9.394 -0.666 10.150 1.00 0.66 H new ATOM 0 HG LEU A 33 7.814 -1.424 8.328 1.00 0.80 H new ATOM 0 HD11 LEU A 33 8.276 -0.739 6.045 1.00 1.52 H new ATOM 0 HD12 LEU A 33 7.616 0.587 7.033 1.00 1.52 H new ATOM 0 HD13 LEU A 33 9.354 0.542 6.648 1.00 1.52 H new ATOM 0 HD21 LEU A 33 9.692 -2.451 7.060 1.00 1.18 H new ATOM 0 HD22 LEU A 33 10.804 -1.259 7.772 1.00 1.18 H new ATOM 0 HD23 LEU A 33 9.999 -2.457 8.813 1.00 1.18 H new ATOM 482 N ARG A 34 7.997 2.959 8.704 1.00 0.43 N ATOM 483 CA ARG A 34 7.459 4.039 7.894 1.00 0.42 C ATOM 484 C ARG A 34 7.882 3.851 6.461 1.00 0.36 C ATOM 485 O ARG A 34 8.822 3.125 6.190 1.00 0.45 O ATOM 486 CB ARG A 34 8.003 5.374 8.389 1.00 0.58 C ATOM 487 CG ARG A 34 7.657 5.714 9.828 1.00 0.77 C ATOM 488 CD ARG A 34 8.508 6.877 10.317 1.00 1.08 C ATOM 489 NE ARG A 34 9.954 6.520 10.287 1.00 1.82 N ATOM 490 CZ ARG A 34 10.946 7.334 9.911 1.00 2.41 C ATOM 491 NH1 ARG A 34 10.682 8.572 9.545 1.00 2.43 N ATOM 492 NH2 ARG A 34 12.195 6.878 9.856 1.00 3.44 N ATOM 0 H ARG A 34 8.969 3.088 8.987 1.00 0.43 H new ATOM 0 HA ARG A 34 6.372 4.031 7.969 1.00 0.42 H new ATOM 0 HB2 ARG A 34 9.088 5.369 8.283 1.00 0.58 H new ATOM 0 HB3 ARG A 34 7.624 6.166 7.743 1.00 0.58 H new ATOM 0 HG2 ARG A 34 6.600 5.971 9.904 1.00 0.77 H new ATOM 0 HG3 ARG A 34 7.820 4.843 10.463 1.00 0.77 H new ATOM 0 HD2 ARG A 34 8.331 7.752 9.691 1.00 1.08 H new ATOM 0 HD3 ARG A 34 8.216 7.147 11.332 1.00 1.08 H new ATOM 0 HE ARG A 34 10.209 5.576 10.577 1.00 1.82 H new ATOM 0 HH11 ARG A 34 9.720 8.911 9.548 1.00 2.43 H new ATOM 0 HH12 ARG A 34 11.440 9.192 9.258 1.00 2.43 H new ATOM 0 HH21 ARG A 34 12.395 5.908 10.101 1.00 3.44 H new ATOM 0 HH22 ARG A 34 12.952 7.498 9.569 1.00 3.44 H new ATOM 506 N PHE A 35 7.226 4.536 5.554 1.00 0.33 N ATOM 507 CA PHE A 35 7.584 4.459 4.140 1.00 0.33 C ATOM 508 C PHE A 35 8.930 5.131 3.897 1.00 0.38 C ATOM 509 O PHE A 35 9.726 4.688 3.049 1.00 0.43 O ATOM 510 CB PHE A 35 6.496 5.059 3.259 1.00 0.34 C ATOM 511 CG PHE A 35 5.175 4.353 3.399 1.00 0.36 C ATOM 512 CD1 PHE A 35 4.939 3.152 2.751 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.167 4.903 4.176 1.00 0.40 C ATOM 514 CE1 PHE A 35 3.730 2.510 2.877 1.00 0.50 C ATOM 515 CE2 PHE A 35 2.950 4.265 4.305 1.00 0.48 C ATOM 516 CZ PHE A 35 2.749 3.037 3.666 1.00 0.51 C ATOM 0 H PHE A 35 6.442 5.154 5.760 1.00 0.33 H new ATOM 0 HA PHE A 35 7.674 3.408 3.867 1.00 0.33 H new ATOM 0 HB2 PHE A 35 6.369 6.111 3.513 1.00 0.34 H new ATOM 0 HB3 PHE A 35 6.815 5.019 2.218 1.00 0.34 H new ATOM 0 HD1 PHE A 35 5.714 2.715 2.139 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.336 5.840 4.685 1.00 0.40 H new ATOM 0 HE1 PHE A 35 3.556 1.584 2.349 1.00 0.50 H new ATOM 0 HE2 PHE A 35 2.161 4.709 4.893 1.00 0.48 H new ATOM 0 HZ PHE A 35 1.818 2.506 3.797 1.00 0.51 H new ATOM 526 N GLU A 36 9.202 6.177 4.684 1.00 0.48 N ATOM 527 CA GLU A 36 10.498 6.884 4.638 1.00 0.62 C ATOM 528 C GLU A 36 11.608 5.923 5.045 1.00 0.63 C ATOM 529 O GLU A 36 12.687 5.893 4.469 1.00 0.72 O ATOM 530 CB GLU A 36 10.526 7.992 5.683 1.00 0.83 C ATOM 531 CG GLU A 36 9.445 9.038 5.595 1.00 1.40 C ATOM 532 CD GLU A 36 9.524 9.961 6.775 1.00 1.83 C ATOM 533 OE1 GLU A 36 10.300 10.933 6.721 1.00 1.89 O ATOM 534 OE2 GLU A 36 8.753 9.784 7.741 1.00 2.73 O ATOM 0 H GLU A 36 8.544 6.558 5.364 1.00 0.48 H new ATOM 0 HA GLU A 36 10.632 7.275 3.630 1.00 0.62 H new ATOM 0 HB2 GLU A 36 10.472 7.530 6.669 1.00 0.83 H new ATOM 0 HB3 GLU A 36 11.491 8.495 5.619 1.00 0.83 H new ATOM 0 HG2 GLU A 36 9.552 9.606 4.671 1.00 1.40 H new ATOM 0 HG3 GLU A 36 8.466 8.559 5.563 1.00 1.40 H new ATOM 541 N ASP A 37 11.263 5.099 6.019 1.00 0.61 N ATOM 542 CA ASP A 37 12.190 4.211 6.717 1.00 0.70 C ATOM 543 C ASP A 37 12.724 3.117 5.775 1.00 0.69 C ATOM 544 O ASP A 37 13.822 2.606 5.957 1.00 0.82 O ATOM 545 CB ASP A 37 11.451 3.582 7.909 1.00 0.77 C ATOM 546 CG ASP A 37 12.322 3.282 9.119 1.00 0.98 C ATOM 547 OD1 ASP A 37 12.656 4.195 9.868 1.00 1.27 O ATOM 548 OD2 ASP A 37 12.765 2.108 9.249 1.00 1.36 O ATOM 0 H ASP A 37 10.304 5.024 6.359 1.00 0.61 H new ATOM 0 HA ASP A 37 13.049 4.783 7.068 1.00 0.70 H new ATOM 0 HB2 ASP A 37 10.649 4.253 8.215 1.00 0.77 H new ATOM 0 HB3 ASP A 37 10.982 2.655 7.579 1.00 0.77 H new ATOM 553 N ILE A 38 11.954 2.802 4.746 1.00 0.59 N ATOM 554 CA ILE A 38 12.351 1.773 3.779 1.00 0.63 C ATOM 555 C ILE A 38 12.717 2.366 2.413 1.00 0.63 C ATOM 556 O ILE A 38 12.788 1.655 1.416 1.00 0.66 O ATOM 557 CB ILE A 38 11.308 0.632 3.627 1.00 0.59 C ATOM 558 CG1 ILE A 38 9.908 1.204 3.295 1.00 0.48 C ATOM 559 CG2 ILE A 38 11.263 -0.195 4.903 1.00 0.67 C ATOM 560 CD1 ILE A 38 8.829 0.157 3.088 1.00 0.54 C ATOM 0 H ILE A 38 11.052 3.238 4.553 1.00 0.59 H new ATOM 0 HA ILE A 38 13.249 1.321 4.200 1.00 0.63 H new ATOM 0 HB ILE A 38 11.609 -0.010 2.799 1.00 0.59 H new ATOM 0 HG12 ILE A 38 9.601 1.868 4.103 1.00 0.48 H new ATOM 0 HG13 ILE A 38 9.983 1.812 2.394 1.00 0.48 H new ATOM 0 HG21 ILE A 38 10.530 -0.994 4.793 1.00 0.67 H new ATOM 0 HG22 ILE A 38 12.246 -0.627 5.091 1.00 0.67 H new ATOM 0 HG23 ILE A 38 10.981 0.443 5.740 1.00 0.67 H new ATOM 0 HD11 ILE A 38 7.883 0.649 2.860 1.00 0.54 H new ATOM 0 HD12 ILE A 38 9.108 -0.494 2.260 1.00 0.54 H new ATOM 0 HD13 ILE A 38 8.720 -0.437 3.995 1.00 0.54 H new ATOM 572 N GLY A 39 12.980 3.660 2.395 1.00 0.63 N ATOM 573 CA GLY A 39 13.423 4.323 1.179 1.00 0.68 C ATOM 574 C GLY A 39 12.393 4.347 0.052 1.00 0.59 C ATOM 575 O GLY A 39 12.763 4.333 -1.126 1.00 0.70 O ATOM 0 H GLY A 39 12.895 4.273 3.206 1.00 0.63 H new ATOM 0 HA2 GLY A 39 13.700 5.349 1.421 1.00 0.68 H new ATOM 0 HA3 GLY A 39 14.324 3.826 0.819 1.00 0.68 H new ATOM 579 N TYR A 40 11.126 4.376 0.389 1.00 0.45 N ATOM 580 CA TYR A 40 10.095 4.466 -0.617 1.00 0.45 C ATOM 581 C TYR A 40 9.715 5.886 -0.853 1.00 0.47 C ATOM 582 O TYR A 40 9.145 6.535 0.035 1.00 0.62 O ATOM 583 CB TYR A 40 8.862 3.629 -0.272 1.00 0.42 C ATOM 584 CG TYR A 40 8.893 2.221 -0.801 1.00 0.46 C ATOM 585 CD1 TYR A 40 9.812 1.320 -0.295 1.00 0.53 C ATOM 586 CD2 TYR A 40 8.023 1.785 -1.793 1.00 0.57 C ATOM 587 CE1 TYR A 40 9.882 0.027 -0.758 1.00 0.60 C ATOM 588 CE2 TYR A 40 8.083 0.487 -2.271 1.00 0.68 C ATOM 589 CZ TYR A 40 8.892 -0.369 -1.810 1.00 0.67 C ATOM 590 OH TYR A 40 9.085 -1.673 -2.240 1.00 0.78 O ATOM 0 H TYR A 40 10.785 4.339 1.349 1.00 0.45 H new ATOM 0 HA TYR A 40 10.512 4.052 -1.535 1.00 0.45 H new ATOM 0 HB2 TYR A 40 8.755 3.594 0.812 1.00 0.42 H new ATOM 0 HB3 TYR A 40 7.977 4.131 -0.664 1.00 0.42 H new ATOM 0 HD1 TYR A 40 10.491 1.639 0.482 1.00 0.53 H new ATOM 0 HD2 TYR A 40 7.290 2.468 -2.197 1.00 0.57 H new ATOM 0 HE1 TYR A 40 10.616 -0.670 -0.381 1.00 0.60 H new ATOM 0 HE2 TYR A 40 7.414 0.195 -3.067 1.00 0.68 H new ATOM 0 HH TYR A 40 8.359 -1.928 -2.846 1.00 0.78 H new ATOM 600 N ASP A 41 10.063 6.391 -2.029 1.00 0.55 N ATOM 601 CA ASP A 41 9.671 7.733 -2.398 1.00 0.69 C ATOM 602 C ASP A 41 8.196 7.722 -2.710 1.00 0.85 C ATOM 603 O ASP A 41 7.578 6.656 -2.901 1.00 1.62 O ATOM 604 CB ASP A 41 10.379 8.256 -3.663 1.00 0.82 C ATOM 605 CG ASP A 41 11.885 8.150 -3.664 1.00 0.99 C ATOM 606 OD1 ASP A 41 12.567 9.067 -3.153 1.00 1.27 O ATOM 607 OD2 ASP A 41 12.401 7.162 -4.230 1.00 1.32 O ATOM 0 H ASP A 41 10.610 5.894 -2.732 1.00 0.55 H new ATOM 0 HA ASP A 41 9.939 8.378 -1.562 1.00 0.69 H new ATOM 0 HB2 ASP A 41 9.995 7.709 -4.524 1.00 0.82 H new ATOM 0 HB3 ASP A 41 10.107 9.302 -3.802 1.00 0.82 H new ATOM 612 N SER A 42 7.668 8.887 -2.863 1.00 0.50 N ATOM 613 CA SER A 42 6.280 9.112 -3.159 1.00 0.53 C ATOM 614 C SER A 42 5.937 8.570 -4.551 1.00 0.51 C ATOM 615 O SER A 42 4.841 8.065 -4.790 1.00 0.48 O ATOM 616 CB SER A 42 6.093 10.599 -3.109 1.00 0.69 C ATOM 617 OG SER A 42 7.209 11.174 -3.870 1.00 1.05 O ATOM 0 H SER A 42 8.207 9.750 -2.784 1.00 0.50 H new ATOM 0 HA SER A 42 5.626 8.602 -2.451 1.00 0.53 H new ATOM 0 HB2 SER A 42 5.136 10.886 -3.544 1.00 0.69 H new ATOM 0 HB3 SER A 42 6.097 10.958 -2.080 1.00 0.69 H new ATOM 622 N LEU A 43 6.915 8.655 -5.442 1.00 0.57 N ATOM 623 CA LEU A 43 6.779 8.207 -6.814 1.00 0.62 C ATOM 624 C LEU A 43 6.526 6.705 -6.851 1.00 0.56 C ATOM 625 O LEU A 43 5.517 6.250 -7.396 1.00 0.58 O ATOM 626 CB LEU A 43 8.041 8.587 -7.610 1.00 0.74 C ATOM 627 CG LEU A 43 8.073 8.211 -9.093 1.00 0.86 C ATOM 628 CD1 LEU A 43 6.891 8.823 -9.838 1.00 1.40 C ATOM 629 CD2 LEU A 43 9.393 8.655 -9.713 1.00 1.19 C ATOM 0 H LEU A 43 7.834 9.042 -5.227 1.00 0.57 H new ATOM 0 HA LEU A 43 5.924 8.699 -7.278 1.00 0.62 H new ATOM 0 HB2 LEU A 43 8.177 9.666 -7.532 1.00 0.74 H new ATOM 0 HB3 LEU A 43 8.899 8.121 -7.125 1.00 0.74 H new ATOM 0 HG LEU A 43 7.992 7.127 -9.178 1.00 0.86 H new ATOM 0 HD11 LEU A 43 6.938 8.540 -10.890 1.00 1.40 H new ATOM 0 HD12 LEU A 43 5.960 8.458 -9.405 1.00 1.40 H new ATOM 0 HD13 LEU A 43 6.930 9.909 -9.752 1.00 1.40 H new ATOM 0 HD21 LEU A 43 9.409 8.384 -10.769 1.00 1.19 H new ATOM 0 HD22 LEU A 43 9.496 9.736 -9.614 1.00 1.19 H new ATOM 0 HD23 LEU A 43 10.220 8.163 -9.200 1.00 1.19 H new ATOM 641 N ALA A 44 7.419 5.944 -6.228 1.00 0.54 N ATOM 642 CA ALA A 44 7.273 4.493 -6.146 1.00 0.54 C ATOM 643 C ALA A 44 6.030 4.117 -5.342 1.00 0.47 C ATOM 644 O ALA A 44 5.364 3.099 -5.606 1.00 0.53 O ATOM 645 CB ALA A 44 8.517 3.873 -5.517 1.00 0.59 C ATOM 0 H ALA A 44 8.255 6.308 -5.771 1.00 0.54 H new ATOM 0 HA ALA A 44 7.157 4.103 -7.157 1.00 0.54 H new ATOM 0 HB1 ALA A 44 8.396 2.791 -5.461 1.00 0.59 H new ATOM 0 HB2 ALA A 44 9.389 4.110 -6.126 1.00 0.59 H new ATOM 0 HB3 ALA A 44 8.656 4.275 -4.513 1.00 0.59 H new ATOM 651 N LEU A 45 5.702 4.955 -4.373 1.00 0.42 N ATOM 652 CA LEU A 45 4.577 4.717 -3.515 1.00 0.38 C ATOM 653 C LEU A 45 3.257 4.881 -4.285 1.00 0.37 C ATOM 654 O LEU A 45 2.346 4.062 -4.108 1.00 0.39 O ATOM 655 CB LEU A 45 4.668 5.585 -2.250 1.00 0.35 C ATOM 656 CG LEU A 45 3.899 5.115 -1.002 1.00 0.37 C ATOM 657 CD1 LEU A 45 4.381 5.871 0.210 1.00 0.38 C ATOM 658 CD2 LEU A 45 2.401 5.309 -1.147 1.00 0.53 C ATOM 0 H LEU A 45 6.213 5.814 -4.168 1.00 0.42 H new ATOM 0 HA LEU A 45 4.596 3.682 -3.174 1.00 0.38 H new ATOM 0 HB2 LEU A 45 5.720 5.676 -1.981 1.00 0.35 H new ATOM 0 HB3 LEU A 45 4.316 6.585 -2.504 1.00 0.35 H new ATOM 0 HG LEU A 45 4.091 4.048 -0.885 1.00 0.37 H new ATOM 0 HD11 LEU A 45 3.833 5.534 1.090 1.00 0.38 H new ATOM 0 HD12 LEU A 45 5.446 5.688 0.353 1.00 0.38 H new ATOM 0 HD13 LEU A 45 4.213 6.938 0.064 1.00 0.38 H new ATOM 0 HD21 LEU A 45 1.900 4.963 -0.243 1.00 0.53 H new ATOM 0 HD22 LEU A 45 2.184 6.366 -1.301 1.00 0.53 H new ATOM 0 HD23 LEU A 45 2.041 4.737 -2.002 1.00 0.53 H new ATOM 670 N MET A 46 3.148 5.895 -5.167 1.00 0.37 N ATOM 671 CA MET A 46 1.938 6.023 -5.989 1.00 0.40 C ATOM 672 C MET A 46 1.686 4.792 -6.858 1.00 0.35 C ATOM 673 O MET A 46 0.553 4.316 -6.947 1.00 0.36 O ATOM 674 CB MET A 46 1.946 7.257 -6.863 1.00 0.52 C ATOM 675 CG MET A 46 1.799 8.543 -6.108 1.00 0.70 C ATOM 676 SD MET A 46 1.353 9.894 -7.200 1.00 0.96 S ATOM 677 CE MET A 46 -0.189 9.285 -7.901 1.00 2.41 C ATOM 0 H MET A 46 3.858 6.611 -5.323 1.00 0.37 H new ATOM 0 HA MET A 46 1.124 6.117 -5.270 1.00 0.40 H new ATOM 0 HB2 MET A 46 2.879 7.284 -7.427 1.00 0.52 H new ATOM 0 HB3 MET A 46 1.137 7.180 -7.589 1.00 0.52 H new ATOM 0 HG2 MET A 46 1.037 8.429 -5.337 1.00 0.70 H new ATOM 0 HG3 MET A 46 2.734 8.777 -5.600 1.00 0.70 H new ATOM 0 HE1 MET A 46 -0.896 10.109 -7.996 1.00 2.41 H new ATOM 0 HE2 MET A 46 0.003 8.857 -8.885 1.00 2.41 H new ATOM 0 HE3 MET A 46 -0.609 8.520 -7.248 1.00 2.41 H new ATOM 687 N GLU A 47 2.744 4.279 -7.471 1.00 0.37 N ATOM 688 CA GLU A 47 2.669 3.077 -8.312 1.00 0.39 C ATOM 689 C GLU A 47 2.103 1.900 -7.509 1.00 0.37 C ATOM 690 O GLU A 47 1.300 1.109 -8.012 1.00 0.43 O ATOM 691 CB GLU A 47 4.063 2.734 -8.841 1.00 0.48 C ATOM 692 CG GLU A 47 4.640 3.773 -9.782 1.00 0.68 C ATOM 693 CD GLU A 47 3.868 3.851 -11.084 1.00 1.41 C ATOM 694 OE1 GLU A 47 2.801 4.478 -11.119 1.00 2.15 O ATOM 695 OE2 GLU A 47 4.314 3.280 -12.098 1.00 1.84 O ATOM 0 H GLU A 47 3.680 4.678 -7.404 1.00 0.37 H new ATOM 0 HA GLU A 47 2.004 3.272 -9.153 1.00 0.39 H new ATOM 0 HB2 GLU A 47 4.740 2.609 -7.996 1.00 0.48 H new ATOM 0 HB3 GLU A 47 4.018 1.776 -9.358 1.00 0.48 H new ATOM 0 HG2 GLU A 47 4.630 4.748 -9.295 1.00 0.68 H new ATOM 0 HG3 GLU A 47 5.682 3.533 -9.992 1.00 0.68 H new ATOM 702 N THR A 48 2.508 1.837 -6.243 1.00 0.36 N ATOM 703 CA THR A 48 2.064 0.823 -5.315 1.00 0.39 C ATOM 704 C THR A 48 0.534 0.944 -5.069 1.00 0.35 C ATOM 705 O THR A 48 -0.212 -0.028 -5.231 1.00 0.40 O ATOM 706 CB THR A 48 2.835 0.974 -3.994 1.00 0.43 C ATOM 707 OG1 THR A 48 4.250 0.924 -4.277 1.00 0.51 O ATOM 708 CG2 THR A 48 2.472 -0.151 -3.036 1.00 0.51 C ATOM 0 H THR A 48 3.164 2.503 -5.835 1.00 0.36 H new ATOM 0 HA THR A 48 2.261 -0.163 -5.736 1.00 0.39 H new ATOM 0 HB THR A 48 2.574 1.925 -3.530 1.00 0.43 H new ATOM 0 HG1 THR A 48 4.535 1.774 -4.674 1.00 0.51 H new ATOM 0 HG21 THR A 48 3.026 -0.030 -2.105 1.00 0.51 H new ATOM 0 HG22 THR A 48 1.402 -0.121 -2.828 1.00 0.51 H new ATOM 0 HG23 THR A 48 2.727 -1.110 -3.488 1.00 0.51 H new ATOM 716 N ALA A 49 0.091 2.146 -4.707 1.00 0.31 N ATOM 717 CA ALA A 49 -1.330 2.437 -4.421 1.00 0.32 C ATOM 718 C ALA A 49 -2.225 2.043 -5.592 1.00 0.30 C ATOM 719 O ALA A 49 -3.224 1.329 -5.418 1.00 0.32 O ATOM 720 CB ALA A 49 -1.503 3.919 -4.119 1.00 0.38 C ATOM 0 H ALA A 49 0.703 2.955 -4.601 1.00 0.31 H new ATOM 0 HA ALA A 49 -1.627 1.847 -3.554 1.00 0.32 H new ATOM 0 HB1 ALA A 49 -2.552 4.127 -3.909 1.00 0.38 H new ATOM 0 HB2 ALA A 49 -0.899 4.187 -3.252 1.00 0.38 H new ATOM 0 HB3 ALA A 49 -1.182 4.506 -4.980 1.00 0.38 H new ATOM 726 N ALA A 50 -1.808 2.449 -6.788 1.00 0.29 N ATOM 727 CA ALA A 50 -2.559 2.200 -8.012 1.00 0.31 C ATOM 728 C ALA A 50 -2.750 0.699 -8.295 1.00 0.31 C ATOM 729 O ALA A 50 -3.743 0.302 -8.922 1.00 0.35 O ATOM 730 CB ALA A 50 -1.893 2.887 -9.196 1.00 0.39 C ATOM 0 H ALA A 50 -0.938 2.961 -6.935 1.00 0.29 H new ATOM 0 HA ALA A 50 -3.553 2.623 -7.866 1.00 0.31 H new ATOM 0 HB1 ALA A 50 -2.467 2.690 -10.101 1.00 0.39 H new ATOM 0 HB2 ALA A 50 -1.853 3.962 -9.018 1.00 0.39 H new ATOM 0 HB3 ALA A 50 -0.881 2.502 -9.318 1.00 0.39 H new ATOM 736 N ARG A 51 -1.833 -0.132 -7.815 1.00 0.32 N ATOM 737 CA ARG A 51 -1.935 -1.589 -8.001 1.00 0.38 C ATOM 738 C ARG A 51 -3.126 -2.134 -7.235 1.00 0.37 C ATOM 739 O ARG A 51 -3.904 -2.947 -7.744 1.00 0.47 O ATOM 740 CB ARG A 51 -0.658 -2.302 -7.530 1.00 0.49 C ATOM 741 CG ARG A 51 0.601 -1.864 -8.250 1.00 0.97 C ATOM 742 CD ARG A 51 0.521 -2.125 -9.742 1.00 0.98 C ATOM 743 NE ARG A 51 0.415 -3.546 -10.052 1.00 1.92 N ATOM 744 CZ ARG A 51 0.087 -4.040 -11.249 1.00 2.31 C ATOM 745 NH1 ARG A 51 -0.325 -3.229 -12.214 1.00 2.05 N ATOM 746 NH2 ARG A 51 0.165 -5.342 -11.480 1.00 3.40 N ATOM 0 H ARG A 51 -1.009 0.169 -7.294 1.00 0.32 H new ATOM 0 HA ARG A 51 -2.066 -1.778 -9.066 1.00 0.38 H new ATOM 0 HB2 ARG A 51 -0.531 -2.127 -6.462 1.00 0.49 H new ATOM 0 HB3 ARG A 51 -0.785 -3.376 -7.665 1.00 0.49 H new ATOM 0 HG2 ARG A 51 0.767 -0.801 -8.076 1.00 0.97 H new ATOM 0 HG3 ARG A 51 1.459 -2.393 -7.835 1.00 0.97 H new ATOM 0 HD2 ARG A 51 -0.341 -1.601 -10.154 1.00 0.98 H new ATOM 0 HD3 ARG A 51 1.406 -1.715 -10.228 1.00 0.98 H new ATOM 0 HE ARG A 51 0.605 -4.210 -9.301 1.00 1.92 H new ATOM 0 HH11 ARG A 51 -0.392 -2.226 -12.043 1.00 2.05 H new ATOM 0 HH12 ARG A 51 -0.575 -3.609 -13.127 1.00 2.05 H new ATOM 0 HH21 ARG A 51 0.477 -5.973 -10.742 1.00 3.40 H new ATOM 0 HH22 ARG A 51 -0.087 -5.713 -12.396 1.00 3.40 H new ATOM 760 N LEU A 52 -3.289 -1.645 -6.029 1.00 0.32 N ATOM 761 CA LEU A 52 -4.344 -2.103 -5.157 1.00 0.34 C ATOM 762 C LEU A 52 -5.695 -1.583 -5.605 1.00 0.33 C ATOM 763 O LEU A 52 -6.684 -2.323 -5.594 1.00 0.40 O ATOM 764 CB LEU A 52 -4.044 -1.718 -3.715 1.00 0.35 C ATOM 765 CG LEU A 52 -2.772 -2.331 -3.140 1.00 0.38 C ATOM 766 CD1 LEU A 52 -2.506 -1.803 -1.749 1.00 0.43 C ATOM 767 CD2 LEU A 52 -2.878 -3.850 -3.118 1.00 0.39 C ATOM 0 H LEU A 52 -2.696 -0.920 -5.625 1.00 0.32 H new ATOM 0 HA LEU A 52 -4.387 -3.191 -5.213 1.00 0.34 H new ATOM 0 HB2 LEU A 52 -3.968 -0.632 -3.652 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -4.887 -2.015 -3.092 1.00 0.35 H new ATOM 0 HG LEU A 52 -1.936 -2.049 -3.780 1.00 0.38 H new ATOM 0 HD11 LEU A 52 -1.594 -2.253 -1.357 1.00 0.43 H new ATOM 0 HD12 LEU A 52 -2.389 -0.720 -1.787 1.00 0.43 H new ATOM 0 HD13 LEU A 52 -3.343 -2.055 -1.098 1.00 0.43 H new ATOM 0 HD21 LEU A 52 -1.962 -4.273 -2.705 1.00 0.39 H new ATOM 0 HD22 LEU A 52 -3.726 -4.147 -2.500 1.00 0.39 H new ATOM 0 HD23 LEU A 52 -3.022 -4.219 -4.133 1.00 0.39 H new ATOM 779 N GLU A 53 -5.733 -0.325 -6.033 1.00 0.28 N ATOM 780 CA GLU A 53 -6.970 0.290 -6.505 1.00 0.29 C ATOM 781 C GLU A 53 -7.504 -0.445 -7.724 1.00 0.31 C ATOM 782 O GLU A 53 -8.693 -0.685 -7.825 1.00 0.35 O ATOM 783 CB GLU A 53 -6.778 1.763 -6.879 1.00 0.29 C ATOM 784 CG GLU A 53 -6.313 2.681 -5.770 1.00 0.35 C ATOM 785 CD GLU A 53 -6.281 4.119 -6.244 1.00 0.41 C ATOM 786 OE1 GLU A 53 -5.353 4.490 -7.009 1.00 0.53 O ATOM 787 OE2 GLU A 53 -7.220 4.889 -5.923 1.00 0.51 O ATOM 0 H GLU A 53 -4.920 0.290 -6.063 1.00 0.28 H new ATOM 0 HA GLU A 53 -7.679 0.225 -5.680 1.00 0.29 H new ATOM 0 HB2 GLU A 53 -6.056 1.818 -7.694 1.00 0.29 H new ATOM 0 HB3 GLU A 53 -7.724 2.144 -7.265 1.00 0.29 H new ATOM 0 HG2 GLU A 53 -6.980 2.590 -4.912 1.00 0.35 H new ATOM 0 HG3 GLU A 53 -5.320 2.381 -5.435 1.00 0.35 H new ATOM 794 N SER A 54 -6.621 -0.816 -8.631 1.00 0.35 N ATOM 795 CA SER A 54 -7.036 -1.471 -9.848 1.00 0.43 C ATOM 796 C SER A 54 -7.418 -2.940 -9.623 1.00 0.47 C ATOM 797 O SER A 54 -8.430 -3.395 -10.119 1.00 0.61 O ATOM 798 CB SER A 54 -5.968 -1.311 -10.932 1.00 0.49 C ATOM 799 OG SER A 54 -4.690 -1.661 -10.439 1.00 1.16 O ATOM 0 H SER A 54 -5.615 -0.674 -8.545 1.00 0.35 H new ATOM 0 HA SER A 54 -7.945 -0.979 -10.195 1.00 0.43 H new ATOM 0 HB2 SER A 54 -6.216 -1.939 -11.788 1.00 0.49 H new ATOM 0 HB3 SER A 54 -5.955 -0.280 -11.286 1.00 0.49 H new ATOM 0 HG SER A 54 -4.213 -0.851 -10.162 1.00 1.16 H new ATOM 805 N ARG A 55 -6.634 -3.640 -8.827 1.00 0.40 N ATOM 806 CA ARG A 55 -6.876 -5.058 -8.557 1.00 0.46 C ATOM 807 C ARG A 55 -8.182 -5.297 -7.778 1.00 0.47 C ATOM 808 O ARG A 55 -8.887 -6.288 -8.010 1.00 0.57 O ATOM 809 CB ARG A 55 -5.649 -5.687 -7.845 1.00 0.50 C ATOM 810 CG ARG A 55 -5.815 -7.141 -7.415 1.00 0.61 C ATOM 811 CD ARG A 55 -4.500 -7.700 -6.886 1.00 0.75 C ATOM 812 NE ARG A 55 -4.655 -9.026 -6.255 1.00 1.28 N ATOM 813 CZ ARG A 55 -4.252 -10.204 -6.776 1.00 1.65 C ATOM 814 NH1 ARG A 55 -3.837 -10.287 -8.052 1.00 1.46 N ATOM 815 NH2 ARG A 55 -4.287 -11.302 -6.023 1.00 2.65 N ATOM 0 H ARG A 55 -5.819 -3.255 -8.350 1.00 0.40 H new ATOM 0 HA ARG A 55 -7.008 -5.560 -9.516 1.00 0.46 H new ATOM 0 HB2 ARG A 55 -4.789 -5.619 -8.512 1.00 0.50 H new ATOM 0 HB3 ARG A 55 -5.416 -5.090 -6.963 1.00 0.50 H new ATOM 0 HG2 ARG A 55 -6.582 -7.212 -6.644 1.00 0.61 H new ATOM 0 HG3 ARG A 55 -6.156 -7.739 -8.260 1.00 0.61 H new ATOM 0 HD2 ARG A 55 -3.786 -7.774 -7.706 1.00 0.75 H new ATOM 0 HD3 ARG A 55 -4.080 -7.004 -6.160 1.00 0.75 H new ATOM 0 HE ARG A 55 -5.108 -9.054 -5.342 1.00 1.28 H new ATOM 0 HH11 ARG A 55 -3.824 -9.453 -8.639 1.00 1.46 H new ATOM 0 HH12 ARG A 55 -3.535 -11.184 -8.433 1.00 1.46 H new ATOM 0 HH21 ARG A 55 -4.617 -11.249 -5.059 1.00 2.65 H new ATOM 0 HH22 ARG A 55 -3.984 -12.196 -6.410 1.00 2.65 H new ATOM 829 N TYR A 56 -8.518 -4.394 -6.871 1.00 0.42 N ATOM 830 CA TYR A 56 -9.732 -4.581 -6.087 1.00 0.47 C ATOM 831 C TYR A 56 -10.866 -3.627 -6.459 1.00 0.50 C ATOM 832 O TYR A 56 -11.984 -3.765 -5.971 1.00 0.67 O ATOM 833 CB TYR A 56 -9.423 -4.641 -4.570 1.00 0.52 C ATOM 834 CG TYR A 56 -8.527 -5.829 -4.265 1.00 0.53 C ATOM 835 CD1 TYR A 56 -8.977 -7.139 -4.377 1.00 0.62 C ATOM 836 CD2 TYR A 56 -7.254 -5.621 -3.761 1.00 0.59 C ATOM 837 CE1 TYR A 56 -8.174 -8.205 -3.986 1.00 0.70 C ATOM 838 CE2 TYR A 56 -6.445 -6.668 -3.393 1.00 0.65 C ATOM 839 CZ TYR A 56 -6.876 -8.040 -3.917 1.00 0.67 C ATOM 840 OH TYR A 56 -6.116 -8.984 -3.036 1.00 0.79 O ATOM 0 H TYR A 56 -7.987 -3.548 -6.662 1.00 0.42 H new ATOM 0 HA TYR A 56 -10.130 -5.559 -6.358 1.00 0.47 H new ATOM 0 HB2 TYR A 56 -8.937 -3.718 -4.254 1.00 0.52 H new ATOM 0 HB3 TYR A 56 -10.352 -4.722 -4.005 1.00 0.52 H new ATOM 0 HD1 TYR A 56 -9.963 -7.332 -4.773 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -6.888 -4.610 -3.655 1.00 0.59 H new ATOM 0 HE1 TYR A 56 -8.616 -9.160 -3.742 1.00 0.70 H new ATOM 0 HE2 TYR A 56 -5.568 -6.533 -2.778 1.00 0.65 H new ATOM 0 HH TYR A 56 -5.156 -8.804 -3.116 1.00 0.79 H new ATOM 850 N GLY A 57 -10.590 -2.714 -7.367 1.00 0.41 N ATOM 851 CA GLY A 57 -11.606 -1.794 -7.850 1.00 0.45 C ATOM 852 C GLY A 57 -11.951 -0.713 -6.850 1.00 0.46 C ATOM 853 O GLY A 57 -13.118 -0.530 -6.507 1.00 0.61 O ATOM 0 H GLY A 57 -9.670 -2.587 -7.788 1.00 0.41 H new ATOM 0 HA2 GLY A 57 -11.258 -1.329 -8.773 1.00 0.45 H new ATOM 0 HA3 GLY A 57 -12.508 -2.355 -8.096 1.00 0.45 H new ATOM 857 N VAL A 58 -10.946 0.015 -6.382 1.00 0.38 N ATOM 858 CA VAL A 58 -11.192 1.063 -5.409 1.00 0.42 C ATOM 859 C VAL A 58 -10.649 2.409 -5.900 1.00 0.45 C ATOM 860 O VAL A 58 -10.091 2.486 -7.004 1.00 0.51 O ATOM 861 CB VAL A 58 -10.642 0.732 -3.973 1.00 0.42 C ATOM 862 CG1 VAL A 58 -10.927 -0.694 -3.593 1.00 0.59 C ATOM 863 CG2 VAL A 58 -9.161 1.042 -3.768 1.00 0.57 C ATOM 0 H VAL A 58 -9.970 -0.100 -6.656 1.00 0.38 H new ATOM 0 HA VAL A 58 -12.276 1.130 -5.312 1.00 0.42 H new ATOM 0 HB VAL A 58 -11.185 1.406 -3.310 1.00 0.42 H new ATOM 0 HG11 VAL A 58 -10.534 -0.890 -2.595 1.00 0.59 H new ATOM 0 HG12 VAL A 58 -12.004 -0.864 -3.599 1.00 0.59 H new ATOM 0 HG13 VAL A 58 -10.450 -1.364 -4.309 1.00 0.59 H new ATOM 0 HG21 VAL A 58 -8.872 0.782 -2.750 1.00 0.57 H new ATOM 0 HG22 VAL A 58 -8.567 0.461 -4.473 1.00 0.57 H new ATOM 0 HG23 VAL A 58 -8.985 2.105 -3.934 1.00 0.57 H new ATOM 873 N SER A 59 -10.810 3.449 -5.096 1.00 0.51 N ATOM 874 CA SER A 59 -10.276 4.759 -5.382 1.00 0.61 C ATOM 875 C SER A 59 -9.972 5.479 -4.063 1.00 0.56 C ATOM 876 O SER A 59 -10.852 5.617 -3.201 1.00 0.63 O ATOM 877 CB SER A 59 -11.259 5.566 -6.271 1.00 0.84 C ATOM 878 OG SER A 59 -12.607 5.475 -5.785 1.00 1.59 O ATOM 0 H SER A 59 -11.323 3.399 -4.216 1.00 0.51 H new ATOM 0 HA SER A 59 -9.346 4.664 -5.943 1.00 0.61 H new ATOM 0 HB2 SER A 59 -10.951 6.611 -6.299 1.00 0.84 H new ATOM 0 HB3 SER A 59 -11.215 5.194 -7.294 1.00 0.84 H new ATOM 0 HG SER A 59 -12.605 5.513 -4.806 1.00 1.59 H new ATOM 884 N ILE A 60 -8.737 5.854 -3.875 1.00 0.50 N ATOM 885 CA ILE A 60 -8.315 6.508 -2.653 1.00 0.48 C ATOM 886 C ILE A 60 -8.082 8.019 -2.890 1.00 0.53 C ATOM 887 O ILE A 60 -7.295 8.409 -3.754 1.00 0.63 O ATOM 888 CB ILE A 60 -7.031 5.839 -2.077 1.00 0.48 C ATOM 889 CG1 ILE A 60 -7.261 4.324 -1.844 1.00 0.64 C ATOM 890 CG2 ILE A 60 -6.584 6.516 -0.781 1.00 0.53 C ATOM 891 CD1 ILE A 60 -6.047 3.599 -1.288 1.00 0.75 C ATOM 0 H ILE A 60 -7.992 5.719 -4.558 1.00 0.50 H new ATOM 0 HA ILE A 60 -9.114 6.396 -1.920 1.00 0.48 H new ATOM 0 HB ILE A 60 -6.236 5.962 -2.812 1.00 0.48 H new ATOM 0 HG12 ILE A 60 -8.097 4.194 -1.156 1.00 0.64 H new ATOM 0 HG13 ILE A 60 -7.549 3.860 -2.787 1.00 0.64 H new ATOM 0 HG21 ILE A 60 -5.686 6.026 -0.405 1.00 0.53 H new ATOM 0 HG22 ILE A 60 -6.369 7.567 -0.975 1.00 0.53 H new ATOM 0 HG23 ILE A 60 -7.378 6.439 -0.038 1.00 0.53 H new ATOM 0 HD11 ILE A 60 -6.284 2.544 -1.152 1.00 0.75 H new ATOM 0 HD12 ILE A 60 -5.214 3.697 -1.985 1.00 0.75 H new ATOM 0 HD13 ILE A 60 -5.770 4.036 -0.328 1.00 0.75 H new ATOM 903 N PRO A 61 -8.772 8.896 -2.116 1.00 0.65 N ATOM 904 CA PRO A 61 -8.651 10.352 -2.239 1.00 0.77 C ATOM 905 C PRO A 61 -7.291 10.870 -1.725 1.00 0.65 C ATOM 906 O PRO A 61 -6.745 10.364 -0.727 1.00 0.57 O ATOM 907 CB PRO A 61 -9.802 10.895 -1.371 1.00 0.97 C ATOM 908 CG PRO A 61 -10.649 9.707 -1.048 1.00 1.08 C ATOM 909 CD PRO A 61 -9.721 8.530 -1.064 1.00 0.83 C ATOM 0 HA PRO A 61 -8.706 10.675 -3.279 1.00 0.77 H new ATOM 0 HB2 PRO A 61 -9.422 11.365 -0.464 1.00 0.97 H new ATOM 0 HB3 PRO A 61 -10.375 11.652 -1.907 1.00 0.97 H new ATOM 0 HG2 PRO A 61 -11.124 9.818 -0.073 1.00 1.08 H new ATOM 0 HG3 PRO A 61 -11.448 9.585 -1.779 1.00 1.08 H new ATOM 0 HD2 PRO A 61 -9.228 8.388 -0.103 1.00 0.83 H new ATOM 0 HD3 PRO A 61 -10.245 7.602 -1.294 1.00 0.83 H new ATOM 917 N ASP A 62 -6.796 11.933 -2.359 1.00 0.74 N ATOM 918 CA ASP A 62 -5.451 12.500 -2.082 1.00 0.73 C ATOM 919 C ASP A 62 -5.376 13.067 -0.670 1.00 0.62 C ATOM 920 O ASP A 62 -4.298 13.132 -0.062 1.00 0.64 O ATOM 921 CB ASP A 62 -5.115 13.621 -3.084 1.00 0.93 C ATOM 922 CG ASP A 62 -5.899 14.900 -2.806 1.00 1.44 C ATOM 923 OD1 ASP A 62 -7.146 14.901 -2.960 1.00 1.92 O ATOM 924 OD2 ASP A 62 -5.270 15.947 -2.501 1.00 2.07 O ATOM 0 H ASP A 62 -7.308 12.436 -3.084 1.00 0.74 H new ATOM 0 HA ASP A 62 -4.730 11.689 -2.184 1.00 0.73 H new ATOM 0 HB2 ASP A 62 -4.047 13.835 -3.041 1.00 0.93 H new ATOM 0 HB3 ASP A 62 -5.331 13.278 -4.096 1.00 0.93 H new ATOM 929 N ASP A 63 -6.513 13.497 -0.163 1.00 0.63 N ATOM 930 CA ASP A 63 -6.603 14.067 1.184 1.00 0.61 C ATOM 931 C ASP A 63 -6.315 12.973 2.206 1.00 0.59 C ATOM 932 O ASP A 63 -5.568 13.160 3.171 1.00 0.64 O ATOM 933 CB ASP A 63 -8.020 14.614 1.415 1.00 0.77 C ATOM 934 CG ASP A 63 -8.140 15.539 2.619 1.00 1.36 C ATOM 935 OD1 ASP A 63 -7.539 15.268 3.686 1.00 2.10 O ATOM 936 OD2 ASP A 63 -8.816 16.579 2.498 1.00 2.00 O ATOM 0 H ASP A 63 -7.402 13.466 -0.662 1.00 0.63 H new ATOM 0 HA ASP A 63 -5.879 14.875 1.290 1.00 0.61 H new ATOM 0 HB2 ASP A 63 -8.340 15.153 0.523 1.00 0.77 H new ATOM 0 HB3 ASP A 63 -8.705 13.776 1.544 1.00 0.77 H new ATOM 941 N VAL A 64 -6.865 11.807 1.947 1.00 0.62 N ATOM 942 CA VAL A 64 -6.743 10.671 2.849 1.00 0.69 C ATOM 943 C VAL A 64 -5.382 9.982 2.662 1.00 0.67 C ATOM 944 O VAL A 64 -4.854 9.361 3.573 1.00 0.78 O ATOM 945 CB VAL A 64 -7.900 9.646 2.619 1.00 0.82 C ATOM 946 CG1 VAL A 64 -7.872 8.543 3.656 1.00 0.98 C ATOM 947 CG2 VAL A 64 -9.257 10.336 2.630 1.00 0.90 C ATOM 0 H VAL A 64 -7.410 11.614 1.107 1.00 0.62 H new ATOM 0 HA VAL A 64 -6.814 11.043 3.871 1.00 0.69 H new ATOM 0 HB VAL A 64 -7.745 9.200 1.636 1.00 0.82 H new ATOM 0 HG11 VAL A 64 -8.689 7.846 3.468 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -6.922 8.012 3.597 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -7.985 8.975 4.650 1.00 0.98 H new ATOM 0 HG21 VAL A 64 -10.042 9.597 2.468 1.00 0.90 H new ATOM 0 HG22 VAL A 64 -9.410 10.822 3.593 1.00 0.90 H new ATOM 0 HG23 VAL A 64 -9.292 11.083 1.837 1.00 0.90 H new ATOM 957 N ALA A 65 -4.812 10.166 1.494 1.00 0.61 N ATOM 958 CA ALA A 65 -3.526 9.593 1.121 1.00 0.67 C ATOM 959 C ALA A 65 -2.394 10.102 2.019 1.00 0.64 C ATOM 960 O ALA A 65 -1.503 9.351 2.402 1.00 0.74 O ATOM 961 CB ALA A 65 -3.234 9.910 -0.327 1.00 0.77 C ATOM 0 H ALA A 65 -5.233 10.730 0.756 1.00 0.61 H new ATOM 0 HA ALA A 65 -3.583 8.513 1.255 1.00 0.67 H new ATOM 0 HB1 ALA A 65 -2.272 9.481 -0.606 1.00 0.77 H new ATOM 0 HB2 ALA A 65 -4.016 9.487 -0.957 1.00 0.77 H new ATOM 0 HB3 ALA A 65 -3.203 10.991 -0.464 1.00 0.77 H new ATOM 967 N GLY A 66 -2.464 11.361 2.399 1.00 0.58 N ATOM 968 CA GLY A 66 -1.417 11.932 3.220 1.00 0.66 C ATOM 969 C GLY A 66 -1.696 11.769 4.701 1.00 0.68 C ATOM 970 O GLY A 66 -1.000 12.348 5.540 1.00 0.86 O ATOM 0 H GLY A 66 -3.222 12.000 2.157 1.00 0.58 H new ATOM 0 HA2 GLY A 66 -0.467 11.456 2.977 1.00 0.66 H new ATOM 0 HA3 GLY A 66 -1.312 12.991 2.986 1.00 0.66 H new ATOM 974 N ARG A 67 -2.686 10.957 5.026 1.00 0.64 N ATOM 975 CA ARG A 67 -3.104 10.773 6.377 1.00 0.79 C ATOM 976 C ARG A 67 -2.541 9.450 6.950 1.00 0.77 C ATOM 977 O ARG A 67 -2.868 9.060 8.063 1.00 0.95 O ATOM 978 CB ARG A 67 -4.644 10.818 6.401 1.00 0.94 C ATOM 979 CG ARG A 67 -5.261 11.080 7.750 1.00 1.12 C ATOM 980 CD ARG A 67 -6.777 11.254 7.650 1.00 1.40 C ATOM 981 NE ARG A 67 -7.159 12.408 6.796 1.00 1.89 N ATOM 982 CZ ARG A 67 -8.423 12.833 6.565 1.00 2.51 C ATOM 983 NH1 ARG A 67 -9.446 12.338 7.280 1.00 2.93 N ATOM 984 NH2 ARG A 67 -8.657 13.782 5.654 1.00 3.22 N ATOM 0 H ARG A 67 -3.216 10.411 4.347 1.00 0.64 H new ATOM 0 HA ARG A 67 -2.714 11.565 7.016 1.00 0.79 H new ATOM 0 HB2 ARG A 67 -4.979 11.592 5.710 1.00 0.94 H new ATOM 0 HB3 ARG A 67 -5.024 9.869 6.024 1.00 0.94 H new ATOM 0 HG2 ARG A 67 -5.032 10.253 8.422 1.00 1.12 H new ATOM 0 HG3 ARG A 67 -4.819 11.976 8.185 1.00 1.12 H new ATOM 0 HD2 ARG A 67 -7.219 10.344 7.245 1.00 1.40 H new ATOM 0 HD3 ARG A 67 -7.191 11.392 8.649 1.00 1.40 H new ATOM 0 HE ARG A 67 -6.404 12.924 6.345 1.00 1.89 H new ATOM 0 HH11 ARG A 67 -9.272 11.638 8.001 1.00 2.93 H new ATOM 0 HH12 ARG A 67 -10.397 12.662 7.102 1.00 2.93 H new ATOM 0 HH21 ARG A 67 -7.882 14.188 5.130 1.00 3.22 H new ATOM 0 HH22 ARG A 67 -9.611 14.100 5.482 1.00 3.22 H new ATOM 998 N VAL A 68 -1.671 8.788 6.183 1.00 0.62 N ATOM 999 CA VAL A 68 -1.046 7.525 6.609 1.00 0.66 C ATOM 1000 C VAL A 68 0.446 7.734 6.908 1.00 0.67 C ATOM 1001 O VAL A 68 1.039 8.750 6.478 1.00 1.00 O ATOM 1002 CB VAL A 68 -1.194 6.394 5.549 1.00 0.68 C ATOM 1003 CG1 VAL A 68 -2.650 6.095 5.273 1.00 0.77 C ATOM 1004 CG2 VAL A 68 -0.462 6.756 4.252 1.00 0.64 C ATOM 0 H VAL A 68 -1.380 9.105 5.258 1.00 0.62 H new ATOM 0 HA VAL A 68 -1.572 7.213 7.512 1.00 0.66 H new ATOM 0 HB VAL A 68 -0.735 5.494 5.958 1.00 0.68 H new ATOM 0 HG11 VAL A 68 -2.724 5.302 4.529 1.00 0.77 H new ATOM 0 HG12 VAL A 68 -3.137 5.775 6.194 1.00 0.77 H new ATOM 0 HG13 VAL A 68 -3.141 6.992 4.896 1.00 0.77 H new ATOM 0 HG21 VAL A 68 -0.582 5.949 3.529 1.00 0.64 H new ATOM 0 HG22 VAL A 68 -0.881 7.675 3.842 1.00 0.64 H new ATOM 0 HG23 VAL A 68 0.598 6.902 4.461 1.00 0.64 H new ATOM 1014 N ASP A 69 1.051 6.784 7.608 1.00 0.54 N ATOM 1015 CA ASP A 69 2.490 6.838 7.932 1.00 0.64 C ATOM 1016 C ASP A 69 3.118 5.443 7.820 1.00 0.50 C ATOM 1017 O ASP A 69 4.281 5.284 7.392 1.00 0.54 O ATOM 1018 CB ASP A 69 2.685 7.428 9.359 1.00 0.99 C ATOM 1019 CG ASP A 69 4.146 7.523 9.827 1.00 1.11 C ATOM 1020 OD1 ASP A 69 5.011 7.949 9.043 1.00 1.37 O ATOM 1021 OD2 ASP A 69 4.426 7.259 11.044 1.00 1.84 O ATOM 0 H ASP A 69 0.574 5.958 7.969 1.00 0.54 H new ATOM 0 HA ASP A 69 2.994 7.488 7.217 1.00 0.64 H new ATOM 0 HB2 ASP A 69 2.244 8.425 9.387 1.00 0.99 H new ATOM 0 HB3 ASP A 69 2.131 6.814 10.069 1.00 0.99 H new ATOM 1026 N THR A 70 2.334 4.430 8.152 1.00 0.43 N ATOM 1027 CA THR A 70 2.778 3.056 8.124 1.00 0.37 C ATOM 1028 C THR A 70 1.883 2.196 7.195 1.00 0.33 C ATOM 1029 O THR A 70 0.706 2.512 6.979 1.00 0.34 O ATOM 1030 CB THR A 70 2.760 2.453 9.552 1.00 0.42 C ATOM 1031 OG1 THR A 70 1.440 2.560 10.107 1.00 0.51 O ATOM 1032 CG2 THR A 70 3.747 3.165 10.450 1.00 0.44 C ATOM 0 H THR A 70 1.365 4.545 8.450 1.00 0.43 H new ATOM 0 HA THR A 70 3.797 3.047 7.736 1.00 0.37 H new ATOM 0 HB THR A 70 3.047 1.403 9.486 1.00 0.42 H new ATOM 0 HG1 THR A 70 1.341 1.919 10.841 1.00 0.51 H new ATOM 0 HG21 THR A 70 3.716 2.724 11.446 1.00 0.44 H new ATOM 0 HG22 THR A 70 4.752 3.063 10.039 1.00 0.44 H new ATOM 0 HG23 THR A 70 3.486 4.221 10.512 1.00 0.44 H new ATOM 1040 N PRO A 71 2.439 1.103 6.618 1.00 0.32 N ATOM 1041 CA PRO A 71 1.704 0.155 5.743 1.00 0.31 C ATOM 1042 C PRO A 71 0.445 -0.441 6.401 1.00 0.29 C ATOM 1043 O PRO A 71 -0.511 -0.804 5.717 1.00 0.33 O ATOM 1044 CB PRO A 71 2.733 -0.948 5.512 1.00 0.34 C ATOM 1045 CG PRO A 71 4.024 -0.232 5.579 1.00 0.38 C ATOM 1046 CD PRO A 71 3.866 0.736 6.705 1.00 0.36 C ATOM 0 HA PRO A 71 1.337 0.646 4.842 1.00 0.31 H new ATOM 0 HB2 PRO A 71 2.665 -1.726 6.272 1.00 0.34 H new ATOM 0 HB3 PRO A 71 2.592 -1.433 4.546 1.00 0.34 H new ATOM 0 HG2 PRO A 71 4.849 -0.920 5.762 1.00 0.38 H new ATOM 0 HG3 PRO A 71 4.240 0.282 4.643 1.00 0.38 H new ATOM 0 HD2 PRO A 71 4.110 0.283 7.666 1.00 0.36 H new ATOM 0 HD3 PRO A 71 4.515 1.604 6.588 1.00 0.36 H new ATOM 1054 N ARG A 72 0.453 -0.527 7.719 1.00 0.30 N ATOM 1055 CA ARG A 72 -0.673 -1.050 8.492 1.00 0.34 C ATOM 1056 C ARG A 72 -1.947 -0.240 8.206 1.00 0.36 C ATOM 1057 O ARG A 72 -3.008 -0.792 7.905 1.00 0.43 O ATOM 1058 CB ARG A 72 -0.302 -0.993 9.979 1.00 0.41 C ATOM 1059 CG ARG A 72 -1.436 -1.274 10.957 1.00 0.54 C ATOM 1060 CD ARG A 72 -0.912 -1.254 12.384 1.00 0.69 C ATOM 1061 NE ARG A 72 -0.109 -0.046 12.662 1.00 0.75 N ATOM 1062 CZ ARG A 72 1.079 -0.049 13.309 1.00 0.98 C ATOM 1063 NH1 ARG A 72 1.476 -1.138 13.985 1.00 1.38 N ATOM 1064 NH2 ARG A 72 1.800 1.069 13.348 1.00 1.16 N ATOM 0 H ARG A 72 1.244 -0.235 8.293 1.00 0.30 H new ATOM 0 HA ARG A 72 -0.877 -2.082 8.207 1.00 0.34 H new ATOM 0 HB2 ARG A 72 0.497 -1.711 10.162 1.00 0.41 H new ATOM 0 HB3 ARG A 72 0.102 -0.004 10.195 1.00 0.41 H new ATOM 0 HG2 ARG A 72 -2.222 -0.528 10.839 1.00 0.54 H new ATOM 0 HG3 ARG A 72 -1.883 -2.244 10.739 1.00 0.54 H new ATOM 0 HD2 ARG A 72 -1.751 -1.300 13.079 1.00 0.69 H new ATOM 0 HD3 ARG A 72 -0.304 -2.142 12.559 1.00 0.69 H new ATOM 0 HE ARG A 72 -0.475 0.852 12.345 1.00 0.75 H new ATOM 0 HH11 ARG A 72 0.882 -1.966 14.012 1.00 1.38 H new ATOM 0 HH12 ARG A 72 2.372 -1.137 14.472 1.00 1.38 H new ATOM 0 HH21 ARG A 72 1.455 1.914 12.893 1.00 1.16 H new ATOM 0 HH22 ARG A 72 2.698 1.080 13.833 1.00 1.16 H new ATOM 1078 N GLU A 73 -1.789 1.057 8.211 1.00 0.37 N ATOM 1079 CA GLU A 73 -2.880 2.006 8.031 1.00 0.42 C ATOM 1080 C GLU A 73 -3.429 1.951 6.609 1.00 0.40 C ATOM 1081 O GLU A 73 -4.595 2.252 6.364 1.00 0.44 O ATOM 1082 CB GLU A 73 -2.330 3.380 8.368 1.00 0.50 C ATOM 1083 CG GLU A 73 -1.839 3.436 9.802 1.00 0.63 C ATOM 1084 CD GLU A 73 -0.908 4.575 10.077 1.00 0.74 C ATOM 1085 OE1 GLU A 73 -0.032 4.838 9.232 1.00 0.69 O ATOM 1086 OE2 GLU A 73 -0.986 5.161 11.164 1.00 1.33 O ATOM 0 H GLU A 73 -0.881 1.503 8.343 1.00 0.37 H new ATOM 0 HA GLU A 73 -3.717 1.763 8.685 1.00 0.42 H new ATOM 0 HB2 GLU A 73 -1.512 3.623 7.691 1.00 0.50 H new ATOM 0 HB3 GLU A 73 -3.104 4.132 8.216 1.00 0.50 H new ATOM 0 HG2 GLU A 73 -2.699 3.512 10.468 1.00 0.63 H new ATOM 0 HG3 GLU A 73 -1.334 2.500 10.040 1.00 0.63 H new ATOM 1093 N LEU A 74 -2.595 1.508 5.685 1.00 0.40 N ATOM 1094 CA LEU A 74 -2.968 1.408 4.283 1.00 0.43 C ATOM 1095 C LEU A 74 -3.876 0.179 4.109 1.00 0.41 C ATOM 1096 O LEU A 74 -4.835 0.205 3.331 1.00 0.42 O ATOM 1097 CB LEU A 74 -1.682 1.272 3.422 1.00 0.44 C ATOM 1098 CG LEU A 74 -1.691 1.829 1.973 1.00 0.50 C ATOM 1099 CD1 LEU A 74 -0.319 1.666 1.340 1.00 1.04 C ATOM 1100 CD2 LEU A 74 -2.729 1.156 1.096 1.00 1.10 C ATOM 0 H LEU A 74 -1.641 1.207 5.884 1.00 0.40 H new ATOM 0 HA LEU A 74 -3.506 2.299 3.960 1.00 0.43 H new ATOM 0 HB2 LEU A 74 -0.871 1.763 3.960 1.00 0.44 H new ATOM 0 HB3 LEU A 74 -1.432 0.213 3.367 1.00 0.44 H new ATOM 0 HG LEU A 74 -1.951 2.885 2.044 1.00 0.50 H new ATOM 0 HD11 LEU A 74 -0.338 2.060 0.324 1.00 1.04 H new ATOM 0 HD12 LEU A 74 0.420 2.211 1.927 1.00 1.04 H new ATOM 0 HD13 LEU A 74 -0.053 0.609 1.314 1.00 1.04 H new ATOM 0 HD21 LEU A 74 -2.692 1.584 0.094 1.00 1.10 H new ATOM 0 HD22 LEU A 74 -2.522 0.087 1.042 1.00 1.10 H new ATOM 0 HD23 LEU A 74 -3.721 1.313 1.520 1.00 1.10 H new ATOM 1112 N LEU A 75 -3.585 -0.878 4.875 1.00 0.41 N ATOM 1113 CA LEU A 75 -4.347 -2.125 4.798 1.00 0.41 C ATOM 1114 C LEU A 75 -5.770 -1.887 5.324 1.00 0.39 C ATOM 1115 O LEU A 75 -6.765 -2.096 4.586 1.00 0.37 O ATOM 1116 CB LEU A 75 -3.654 -3.240 5.621 1.00 0.46 C ATOM 1117 CG LEU A 75 -4.214 -4.668 5.446 1.00 0.48 C ATOM 1118 CD1 LEU A 75 -3.914 -5.208 4.056 1.00 0.51 C ATOM 1119 CD2 LEU A 75 -3.664 -5.599 6.513 1.00 0.54 C ATOM 0 H LEU A 75 -2.826 -0.893 5.556 1.00 0.41 H new ATOM 0 HA LEU A 75 -4.393 -2.448 3.758 1.00 0.41 H new ATOM 0 HB2 LEU A 75 -2.596 -3.253 5.357 1.00 0.46 H new ATOM 0 HB3 LEU A 75 -3.716 -2.975 6.676 1.00 0.46 H new ATOM 0 HG LEU A 75 -5.297 -4.618 5.561 1.00 0.48 H new ATOM 0 HD11 LEU A 75 -4.320 -6.215 3.961 1.00 0.51 H new ATOM 0 HD12 LEU A 75 -4.371 -4.561 3.308 1.00 0.51 H new ATOM 0 HD13 LEU A 75 -2.835 -5.236 3.901 1.00 0.51 H new ATOM 0 HD21 LEU A 75 -4.073 -6.599 6.369 1.00 0.54 H new ATOM 0 HD22 LEU A 75 -2.577 -5.637 6.438 1.00 0.54 H new ATOM 0 HD23 LEU A 75 -3.947 -5.230 7.499 1.00 0.54 H new ATOM 1131 N ASP A 76 -5.854 -1.398 6.584 1.00 0.44 N ATOM 1132 CA ASP A 76 -7.144 -1.081 7.237 1.00 0.48 C ATOM 1133 C ASP A 76 -7.987 -0.157 6.369 1.00 0.40 C ATOM 1134 O ASP A 76 -9.199 -0.368 6.213 1.00 0.44 O ATOM 1135 CB ASP A 76 -6.963 -0.446 8.643 1.00 0.66 C ATOM 1136 CG ASP A 76 -6.566 -1.420 9.747 1.00 1.06 C ATOM 1137 OD1 ASP A 76 -5.362 -1.627 9.975 1.00 1.89 O ATOM 1138 OD2 ASP A 76 -7.479 -1.950 10.440 1.00 1.08 O ATOM 0 H ASP A 76 -5.039 -1.214 7.170 1.00 0.44 H new ATOM 0 HA ASP A 76 -7.660 -2.033 7.363 1.00 0.48 H new ATOM 0 HB2 ASP A 76 -6.204 0.333 8.577 1.00 0.66 H new ATOM 0 HB3 ASP A 76 -7.896 0.041 8.928 1.00 0.66 H new ATOM 1143 N LEU A 77 -7.329 0.839 5.766 1.00 0.37 N ATOM 1144 CA LEU A 77 -7.988 1.830 4.912 1.00 0.38 C ATOM 1145 C LEU A 77 -8.732 1.191 3.744 1.00 0.33 C ATOM 1146 O LEU A 77 -9.916 1.467 3.529 1.00 0.34 O ATOM 1147 CB LEU A 77 -6.969 2.843 4.386 1.00 0.46 C ATOM 1148 CG LEU A 77 -7.510 3.924 3.461 1.00 0.57 C ATOM 1149 CD1 LEU A 77 -8.513 4.785 4.189 1.00 1.37 C ATOM 1150 CD2 LEU A 77 -6.372 4.757 2.903 1.00 1.24 C ATOM 0 H LEU A 77 -6.323 0.980 5.857 1.00 0.37 H new ATOM 0 HA LEU A 77 -8.726 2.340 5.531 1.00 0.38 H new ATOM 0 HB2 LEU A 77 -6.497 3.328 5.240 1.00 0.46 H new ATOM 0 HB3 LEU A 77 -6.187 2.299 3.856 1.00 0.46 H new ATOM 0 HG LEU A 77 -8.021 3.449 2.624 1.00 0.57 H new ATOM 0 HD11 LEU A 77 -8.891 5.553 3.514 1.00 1.37 H new ATOM 0 HD12 LEU A 77 -9.341 4.166 4.534 1.00 1.37 H new ATOM 0 HD13 LEU A 77 -8.033 5.258 5.045 1.00 1.37 H new ATOM 0 HD21 LEU A 77 -6.774 5.526 2.243 1.00 1.24 H new ATOM 0 HD22 LEU A 77 -5.830 5.229 3.723 1.00 1.24 H new ATOM 0 HD23 LEU A 77 -5.693 4.116 2.341 1.00 1.24 H new ATOM 1162 N ILE A 78 -8.073 0.302 3.031 1.00 0.31 N ATOM 1163 CA ILE A 78 -8.679 -0.308 1.854 1.00 0.32 C ATOM 1164 C ILE A 78 -9.749 -1.301 2.265 1.00 0.29 C ATOM 1165 O ILE A 78 -10.825 -1.343 1.661 1.00 0.33 O ATOM 1166 CB ILE A 78 -7.628 -0.965 0.911 1.00 0.39 C ATOM 1167 CG1 ILE A 78 -6.677 0.117 0.373 1.00 0.53 C ATOM 1168 CG2 ILE A 78 -8.309 -1.724 -0.241 1.00 0.44 C ATOM 1169 CD1 ILE A 78 -5.624 -0.405 -0.574 1.00 0.63 C ATOM 0 H ILE A 78 -7.126 -0.016 3.238 1.00 0.31 H new ATOM 0 HA ILE A 78 -9.147 0.491 1.279 1.00 0.32 H new ATOM 0 HB ILE A 78 -7.052 -1.695 1.480 1.00 0.39 H new ATOM 0 HG12 ILE A 78 -7.264 0.880 -0.138 1.00 0.53 H new ATOM 0 HG13 ILE A 78 -6.184 0.604 1.215 1.00 0.53 H new ATOM 0 HG21 ILE A 78 -7.549 -2.171 -0.882 1.00 0.44 H new ATOM 0 HG22 ILE A 78 -8.947 -2.508 0.167 1.00 0.44 H new ATOM 0 HG23 ILE A 78 -8.914 -1.031 -0.826 1.00 0.44 H new ATOM 0 HD11 ILE A 78 -4.994 0.420 -0.908 1.00 0.63 H new ATOM 0 HD12 ILE A 78 -5.010 -1.146 -0.063 1.00 0.63 H new ATOM 0 HD13 ILE A 78 -6.106 -0.866 -1.436 1.00 0.63 H new ATOM 1181 N ASN A 79 -9.473 -2.058 3.325 1.00 0.30 N ATOM 1182 CA ASN A 79 -10.429 -3.042 3.840 1.00 0.33 C ATOM 1183 C ASN A 79 -11.721 -2.334 4.240 1.00 0.37 C ATOM 1184 O ASN A 79 -12.820 -2.758 3.880 1.00 0.46 O ATOM 1185 CB ASN A 79 -9.868 -3.811 5.055 1.00 0.42 C ATOM 1186 CG ASN A 79 -8.617 -4.654 4.785 1.00 0.53 C ATOM 1187 OD1 ASN A 79 -7.810 -4.863 5.682 1.00 1.21 O ATOM 1188 ND2 ASN A 79 -8.452 -5.141 3.570 1.00 0.55 N ATOM 0 H ASN A 79 -8.597 -2.011 3.845 1.00 0.30 H new ATOM 0 HA ASN A 79 -10.621 -3.765 3.048 1.00 0.33 H new ATOM 0 HB2 ASN A 79 -9.637 -3.093 5.842 1.00 0.42 H new ATOM 0 HB3 ASN A 79 -10.649 -4.466 5.440 1.00 0.42 H new ATOM 0 HD21 ASN A 79 -7.633 -5.710 3.356 1.00 0.55 H new ATOM 0 HD22 ASN A 79 -9.143 -4.948 2.845 1.00 0.55 H new ATOM 1195 N GLY A 80 -11.559 -1.209 4.916 1.00 0.37 N ATOM 1196 CA GLY A 80 -12.680 -0.419 5.352 1.00 0.46 C ATOM 1197 C GLY A 80 -13.421 0.256 4.206 1.00 0.47 C ATOM 1198 O GLY A 80 -14.645 0.356 4.234 1.00 0.57 O ATOM 0 H GLY A 80 -10.649 -0.826 5.173 1.00 0.37 H new ATOM 0 HA2 GLY A 80 -13.374 -1.057 5.899 1.00 0.46 H new ATOM 0 HA3 GLY A 80 -12.330 0.343 6.049 1.00 0.46 H new ATOM 1202 N ALA A 81 -12.688 0.713 3.194 1.00 0.43 N ATOM 1203 CA ALA A 81 -13.303 1.385 2.063 1.00 0.49 C ATOM 1204 C ALA A 81 -14.081 0.404 1.203 1.00 0.54 C ATOM 1205 O ALA A 81 -15.124 0.741 0.658 1.00 0.68 O ATOM 1206 CB ALA A 81 -12.265 2.140 1.256 1.00 0.49 C ATOM 0 H ALA A 81 -11.673 0.629 3.138 1.00 0.43 H new ATOM 0 HA ALA A 81 -14.016 2.115 2.445 1.00 0.49 H new ATOM 0 HB1 ALA A 81 -12.748 2.635 0.414 1.00 0.49 H new ATOM 0 HB2 ALA A 81 -11.784 2.886 1.889 1.00 0.49 H new ATOM 0 HB3 ALA A 81 -11.515 1.442 0.884 1.00 0.49 H new ATOM 1212 N LEU A 82 -13.576 -0.828 1.102 1.00 0.48 N ATOM 1213 CA LEU A 82 -14.281 -1.909 0.405 1.00 0.57 C ATOM 1214 C LEU A 82 -15.647 -2.153 1.041 1.00 0.70 C ATOM 1215 O LEU A 82 -16.650 -2.317 0.348 1.00 0.87 O ATOM 1216 CB LEU A 82 -13.442 -3.199 0.420 1.00 0.54 C ATOM 1217 CG LEU A 82 -12.230 -3.219 -0.508 1.00 0.55 C ATOM 1218 CD1 LEU A 82 -11.325 -4.405 -0.194 1.00 0.61 C ATOM 1219 CD2 LEU A 82 -12.706 -3.295 -1.948 1.00 0.63 C ATOM 0 H LEU A 82 -12.677 -1.104 1.496 1.00 0.48 H new ATOM 0 HA LEU A 82 -14.432 -1.609 -0.632 1.00 0.57 H new ATOM 0 HB2 LEU A 82 -13.097 -3.373 1.439 1.00 0.54 H new ATOM 0 HB3 LEU A 82 -14.091 -4.034 0.156 1.00 0.54 H new ATOM 0 HG LEU A 82 -11.654 -2.306 -0.357 1.00 0.55 H new ATOM 0 HD11 LEU A 82 -10.469 -4.398 -0.868 1.00 0.61 H new ATOM 0 HD12 LEU A 82 -10.976 -4.334 0.836 1.00 0.61 H new ATOM 0 HD13 LEU A 82 -11.882 -5.333 -0.325 1.00 0.61 H new ATOM 0 HD21 LEU A 82 -11.845 -3.310 -2.616 1.00 0.63 H new ATOM 0 HD22 LEU A 82 -13.291 -4.204 -2.090 1.00 0.63 H new ATOM 0 HD23 LEU A 82 -13.325 -2.426 -2.173 1.00 0.63 H new ATOM 1231 N ALA A 83 -15.693 -2.094 2.359 1.00 0.69 N ATOM 1232 CA ALA A 83 -16.924 -2.321 3.109 1.00 0.87 C ATOM 1233 C ALA A 83 -17.898 -1.142 2.985 1.00 1.01 C ATOM 1234 O ALA A 83 -19.068 -1.256 3.319 1.00 1.25 O ATOM 1235 CB ALA A 83 -16.605 -2.604 4.570 1.00 0.90 C ATOM 0 H ALA A 83 -14.882 -1.888 2.943 1.00 0.69 H new ATOM 0 HA ALA A 83 -17.418 -3.192 2.678 1.00 0.87 H new ATOM 0 HB1 ALA A 83 -17.532 -2.772 5.119 1.00 0.90 H new ATOM 0 HB2 ALA A 83 -15.976 -3.492 4.640 1.00 0.90 H new ATOM 0 HB3 ALA A 83 -16.078 -1.752 4.999 1.00 0.90 H new ATOM 1241 N GLU A 84 -17.403 -0.013 2.507 1.00 0.95 N ATOM 1242 CA GLU A 84 -18.219 1.179 2.327 1.00 1.11 C ATOM 1243 C GLU A 84 -18.706 1.245 0.860 1.00 1.18 C ATOM 1244 O GLU A 84 -19.488 2.121 0.465 1.00 1.36 O ATOM 1245 CB GLU A 84 -17.391 2.420 2.700 1.00 1.15 C ATOM 1246 CG GLU A 84 -18.188 3.713 2.813 1.00 1.57 C ATOM 1247 CD GLU A 84 -17.342 4.884 3.252 1.00 1.76 C ATOM 1248 OE1 GLU A 84 -16.832 4.879 4.406 1.00 2.49 O ATOM 1249 OE2 GLU A 84 -17.173 5.843 2.447 1.00 1.86 O ATOM 0 H GLU A 84 -16.428 0.105 2.233 1.00 0.95 H new ATOM 0 HA GLU A 84 -19.094 1.145 2.976 1.00 1.11 H new ATOM 0 HB2 GLU A 84 -16.892 2.234 3.651 1.00 1.15 H new ATOM 0 HB3 GLU A 84 -16.610 2.556 1.952 1.00 1.15 H new ATOM 0 HG2 GLU A 84 -18.642 3.940 1.849 1.00 1.57 H new ATOM 0 HG3 GLU A 84 -19.002 3.572 3.524 1.00 1.57 H new ATOM 1256 N ALA A 85 -18.238 0.309 0.067 1.00 1.15 N ATOM 1257 CA ALA A 85 -18.641 0.203 -1.310 1.00 1.34 C ATOM 1258 C ALA A 85 -19.591 -0.978 -1.470 1.00 1.47 C ATOM 1259 O ALA A 85 -20.745 -0.802 -1.847 1.00 1.86 O ATOM 1260 CB ALA A 85 -17.419 0.037 -2.213 1.00 1.37 C ATOM 0 H ALA A 85 -17.566 -0.400 0.362 1.00 1.15 H new ATOM 0 HA ALA A 85 -19.156 1.117 -1.605 1.00 1.34 H new ATOM 0 HB1 ALA A 85 -17.742 -0.042 -3.251 1.00 1.37 H new ATOM 0 HB2 ALA A 85 -16.764 0.901 -2.101 1.00 1.37 H new ATOM 0 HB3 ALA A 85 -16.879 -0.867 -1.932 1.00 1.37 H new ATOM 1266 N ALA A 86 -19.083 -2.163 -1.136 1.00 1.53 N ATOM 1267 CA ALA A 86 -19.807 -3.437 -1.198 1.00 1.70 C ATOM 1268 C ALA A 86 -20.418 -3.691 -2.580 1.00 2.36 C ATOM 1269 O ALA A 86 -19.686 -4.122 -3.508 1.00 2.86 O ATOM 1270 CB ALA A 86 -20.866 -3.531 -0.091 1.00 2.39 C ATOM 1271 OXT ALA A 86 -21.639 -3.484 -2.758 1.00 3.03 O ATOM 0 H ALA A 86 -18.125 -2.269 -0.803 1.00 1.53 H new ATOM 0 HA ALA A 86 -19.075 -4.226 -1.028 1.00 1.70 H new ATOM 0 HB1 ALA A 86 -21.385 -4.487 -0.164 1.00 2.39 H new ATOM 0 HB2 ALA A 86 -20.382 -3.454 0.883 1.00 2.39 H new ATOM 0 HB3 ALA A 86 -21.584 -2.719 -0.204 1.00 2.39 H new TER 1277 ALA A 86 HETATM 1278 P24 SXR A 101 7.102 12.615 -4.401 1.00 1.19 P HETATM 1279 O26 SXR A 101 8.319 12.879 -5.336 1.00 1.72 O HETATM 1280 O23 SXR A 101 6.930 13.548 -3.196 1.00 1.83 O HETATM 1281 O27 SXR A 101 5.807 12.677 -5.261 1.00 1.31 O HETATM 1282 C28 SXR A 101 5.597 11.728 -6.376 1.00 1.24 C HETATM 1283 C29 SXR A 101 4.625 12.318 -7.412 1.00 1.82 C HETATM 1284 C30 SXR A 101 4.302 11.201 -8.373 1.00 2.42 C HETATM 1285 C31 SXR A 101 3.336 12.792 -6.713 1.00 1.85 C HETATM 1286 C32 SXR A 101 5.299 13.558 -8.188 1.00 2.74 C HETATM 1287 O33 SXR A 101 5.550 14.636 -7.303 1.00 3.00 O HETATM 1288 C34 SXR A 101 4.350 14.117 -9.250 1.00 3.44 C HETATM 1289 O35 SXR A 101 3.612 15.066 -8.978 1.00 3.88 O HETATM 1290 N36 SXR A 101 4.372 13.558 -10.443 1.00 3.90 N HETATM 1291 C37 SXR A 101 3.519 13.988 -11.558 1.00 4.60 C HETATM 1292 C38 SXR A 101 2.611 12.859 -12.071 1.00 4.73 C HETATM 1293 C39 SXR A 101 1.542 12.364 -11.059 1.00 4.02 C HETATM 1294 O40 SXR A 101 0.871 11.348 -11.293 1.00 4.42 O HETATM 1295 N41 SXR A 101 1.404 13.089 -9.939 1.00 3.33 N HETATM 1296 C42 SXR A 101 0.462 12.768 -8.865 1.00 2.88 C HETATM 1297 C43 SXR A 101 -0.088 14.030 -8.191 1.00 2.85 C HETATM 1298 S1 SXR A 101 -1.483 13.629 -7.213 1.00 3.15 S HETATM 1299 C11 SXR A 101 -2.622 7.051 -2.642 1.00 2.09 C HETATM 1300 C10 SXR A 101 -3.137 6.304 -1.580 1.00 2.05 C HETATM 1301 C9 SXR A 101 -2.396 6.146 -0.390 1.00 1.91 C HETATM 1302 C8 SXR A 101 -1.150 6.731 -0.282 1.00 2.19 C HETATM 1303 C7 SXR A 101 -0.640 7.473 -1.351 1.00 2.18 C HETATM 1304 C6 SXR A 101 -1.367 7.644 -2.537 1.00 1.95 C HETATM 1305 C5 SXR A 101 -0.794 8.447 -3.665 1.00 2.57 C HETATM 1306 C4 SXR A 101 -1.776 9.416 -4.285 1.00 2.29 C HETATM 1307 C3 SXR A 101 -1.345 10.883 -4.191 1.00 2.88 C HETATM 1308 O3 SXR A 101 -0.588 11.264 -3.296 1.00 3.69 O HETATM 1309 C2 SXR A 101 -1.870 11.872 -5.191 1.00 2.88 C HETATM 1310 C1 SXR A 101 -0.800 12.497 -6.078 1.00 2.84 C