USER MOD reduce.3.24.130724 H: found=0, std=0, add=629, rem=0, adj=15 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 67:sc= 1.97 USER MOD Set 1.2: A 48 THR OG1 : rot -44:sc= 0.33 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -170:sc= 0 (180deg=-0.0845) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 96:sc= 1.28 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00511 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -145:sc= 0.567 USER MOD Single : A 27 SER OG : rot 180:sc=0.000469 USER MOD Single : A 40 TYR OH : rot 152:sc= 0.0156 USER MOD Single : A 46 MET CE :methyl 159:sc= -0.611 (180deg=-1.9!) USER MOD Single : A 54 SER OG : rot -93:sc= 2.08 USER MOD Single : A 56 TYR OH : rot -163:sc= 0.0337 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -44:sc= 0.0201 USER MOD Single : A 79 ASN : amide:sc= -0.81 K(o=-0.81,f=-0.0067) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.933 -9.750 -3.309 1.00 3.07 N ATOM 2 CA MET A 1 -18.729 -8.355 -3.699 1.00 2.76 C ATOM 3 C MET A 1 -17.454 -7.822 -3.065 1.00 2.34 C ATOM 4 O MET A 1 -16.504 -7.458 -3.781 1.00 2.38 O ATOM 5 CB MET A 1 -19.917 -7.499 -3.286 1.00 2.93 C ATOM 6 CG MET A 1 -21.195 -7.773 -4.046 1.00 3.33 C ATOM 7 SD MET A 1 -22.601 -6.841 -3.397 1.00 4.18 S ATOM 8 CE MET A 1 -23.857 -7.289 -4.592 1.00 4.50 C ATOM 0 H1 MET A 1 -19.705 -10.159 -3.874 1.00 3.07 H new ATOM 0 H2 MET A 1 -18.059 -10.288 -3.476 1.00 3.07 H new ATOM 0 H3 MET A 1 -19.181 -9.796 -2.300 1.00 3.07 H new ATOM 0 HA MET A 1 -18.636 -8.309 -4.784 1.00 2.76 H new ATOM 0 HB2 MET A 1 -20.104 -7.652 -2.223 1.00 2.93 H new ATOM 0 HB3 MET A 1 -19.652 -6.450 -3.416 1.00 2.93 H new ATOM 0 HG2 MET A 1 -21.050 -7.521 -5.097 1.00 3.33 H new ATOM 0 HG3 MET A 1 -21.419 -8.839 -4.002 1.00 3.33 H new ATOM 0 HE1 MET A 1 -24.795 -6.795 -4.337 1.00 4.50 H new ATOM 0 HE2 MET A 1 -23.541 -6.975 -5.587 1.00 4.50 H new ATOM 0 HE3 MET A 1 -24.001 -8.369 -4.581 1.00 4.50 H new ATOM 20 N ALA A 2 -17.414 -7.778 -1.743 1.00 2.23 N ATOM 21 CA ALA A 2 -16.243 -7.326 -1.044 1.00 1.97 C ATOM 22 C ALA A 2 -15.206 -8.430 -1.014 1.00 1.62 C ATOM 23 O ALA A 2 -15.518 -9.589 -0.726 1.00 1.83 O ATOM 24 CB ALA A 2 -16.594 -6.875 0.373 1.00 2.32 C ATOM 0 H ALA A 2 -18.188 -8.053 -1.138 1.00 2.23 H new ATOM 0 HA ALA A 2 -15.829 -6.467 -1.573 1.00 1.97 H new ATOM 0 HB1 ALA A 2 -15.691 -6.537 0.882 1.00 2.32 H new ATOM 0 HB2 ALA A 2 -17.312 -6.056 0.327 1.00 2.32 H new ATOM 0 HB3 ALA A 2 -17.030 -7.709 0.923 1.00 2.32 H new ATOM 30 N THR A 3 -14.001 -8.082 -1.356 1.00 1.33 N ATOM 31 CA THR A 3 -12.893 -9.009 -1.381 1.00 1.10 C ATOM 32 C THR A 3 -11.713 -8.366 -0.653 1.00 0.90 C ATOM 33 O THR A 3 -10.943 -7.598 -1.238 1.00 0.87 O ATOM 34 CB THR A 3 -12.508 -9.344 -2.843 1.00 1.27 C ATOM 35 OG1 THR A 3 -13.684 -9.765 -3.562 1.00 1.70 O ATOM 36 CG2 THR A 3 -11.480 -10.469 -2.885 1.00 1.78 C ATOM 0 H THR A 3 -13.749 -7.133 -1.631 1.00 1.33 H new ATOM 0 HA THR A 3 -13.172 -9.939 -0.886 1.00 1.10 H new ATOM 0 HB THR A 3 -12.080 -8.452 -3.301 1.00 1.27 H new ATOM 0 HG1 THR A 3 -13.443 -9.976 -4.488 1.00 1.70 H new ATOM 0 HG21 THR A 3 -11.223 -10.689 -3.921 1.00 1.78 H new ATOM 0 HG22 THR A 3 -10.583 -10.163 -2.346 1.00 1.78 H new ATOM 0 HG23 THR A 3 -11.897 -11.361 -2.418 1.00 1.78 H new ATOM 44 N LEU A 4 -11.664 -8.585 0.638 1.00 0.86 N ATOM 45 CA LEU A 4 -10.631 -8.027 1.502 1.00 0.72 C ATOM 46 C LEU A 4 -9.268 -8.615 1.166 1.00 0.67 C ATOM 47 O LEU A 4 -9.087 -9.838 1.123 1.00 0.83 O ATOM 48 CB LEU A 4 -10.950 -8.266 2.994 1.00 0.71 C ATOM 49 CG LEU A 4 -12.141 -7.491 3.628 1.00 0.87 C ATOM 50 CD1 LEU A 4 -11.928 -5.995 3.578 1.00 0.80 C ATOM 51 CD2 LEU A 4 -13.486 -7.850 2.997 1.00 1.75 C ATOM 0 H LEU A 4 -12.345 -9.162 1.133 1.00 0.86 H new ATOM 0 HA LEU A 4 -10.608 -6.952 1.324 1.00 0.72 H new ATOM 0 HB2 LEU A 4 -11.138 -9.331 3.127 1.00 0.71 H new ATOM 0 HB3 LEU A 4 -10.055 -8.027 3.568 1.00 0.71 H new ATOM 0 HG LEU A 4 -12.173 -7.805 4.671 1.00 0.87 H new ATOM 0 HD11 LEU A 4 -12.782 -5.491 4.030 1.00 0.80 H new ATOM 0 HD12 LEU A 4 -11.022 -5.738 4.127 1.00 0.80 H new ATOM 0 HD13 LEU A 4 -11.826 -5.676 2.541 1.00 0.80 H new ATOM 0 HD21 LEU A 4 -14.279 -7.278 3.480 1.00 1.75 H new ATOM 0 HD22 LEU A 4 -13.464 -7.613 1.933 1.00 1.75 H new ATOM 0 HD23 LEU A 4 -13.676 -8.915 3.127 1.00 1.75 H new ATOM 63 N LEU A 5 -8.333 -7.738 0.872 1.00 0.55 N ATOM 64 CA LEU A 5 -6.970 -8.124 0.578 1.00 0.51 C ATOM 65 C LEU A 5 -6.159 -8.190 1.871 1.00 0.46 C ATOM 66 O LEU A 5 -6.395 -7.398 2.800 1.00 0.50 O ATOM 67 CB LEU A 5 -6.268 -7.163 -0.430 1.00 0.53 C ATOM 68 CG LEU A 5 -5.873 -5.735 0.048 1.00 0.62 C ATOM 69 CD1 LEU A 5 -4.920 -5.099 -0.924 1.00 0.66 C ATOM 70 CD2 LEU A 5 -7.067 -4.816 0.224 1.00 0.95 C ATOM 0 H LEU A 5 -8.498 -6.732 0.830 1.00 0.55 H new ATOM 0 HA LEU A 5 -7.015 -9.106 0.107 1.00 0.51 H new ATOM 0 HB2 LEU A 5 -5.361 -7.657 -0.780 1.00 0.53 H new ATOM 0 HB3 LEU A 5 -6.925 -7.053 -1.293 1.00 0.53 H new ATOM 0 HG LEU A 5 -5.401 -5.865 1.022 1.00 0.62 H new ATOM 0 HD11 LEU A 5 -4.655 -4.101 -0.574 1.00 0.66 H new ATOM 0 HD12 LEU A 5 -4.019 -5.708 -1.002 1.00 0.66 H new ATOM 0 HD13 LEU A 5 -5.394 -5.026 -1.903 1.00 0.66 H new ATOM 0 HD21 LEU A 5 -6.726 -3.836 0.558 1.00 0.95 H new ATOM 0 HD22 LEU A 5 -7.590 -4.713 -0.727 1.00 0.95 H new ATOM 0 HD23 LEU A 5 -7.744 -5.237 0.967 1.00 0.95 H new ATOM 82 N THR A 6 -5.220 -9.107 1.928 1.00 0.47 N ATOM 83 CA THR A 6 -4.384 -9.299 3.080 1.00 0.49 C ATOM 84 C THR A 6 -3.007 -8.627 2.925 1.00 0.40 C ATOM 85 O THR A 6 -2.712 -8.005 1.889 1.00 0.38 O ATOM 86 CB THR A 6 -4.241 -10.797 3.336 1.00 0.70 C ATOM 87 OG1 THR A 6 -4.224 -11.455 2.048 1.00 0.82 O ATOM 88 CG2 THR A 6 -5.418 -11.313 4.159 1.00 0.93 C ATOM 0 H THR A 6 -5.016 -9.748 1.161 1.00 0.47 H new ATOM 0 HA THR A 6 -4.857 -8.819 3.937 1.00 0.49 H new ATOM 0 HB THR A 6 -3.326 -10.999 3.893 1.00 0.70 H new ATOM 0 HG1 THR A 6 -3.296 -11.602 1.768 1.00 0.82 H new ATOM 0 HG21 THR A 6 -5.300 -12.383 4.332 1.00 0.93 H new ATOM 0 HG22 THR A 6 -5.449 -10.792 5.116 1.00 0.93 H new ATOM 0 HG23 THR A 6 -6.347 -11.134 3.618 1.00 0.93 H new ATOM 96 N THR A 7 -2.164 -8.780 3.938 1.00 0.44 N ATOM 97 CA THR A 7 -0.841 -8.189 3.970 1.00 0.42 C ATOM 98 C THR A 7 0.082 -8.871 2.978 1.00 0.37 C ATOM 99 O THR A 7 0.967 -8.248 2.403 1.00 0.39 O ATOM 100 CB THR A 7 -0.264 -8.333 5.373 1.00 0.50 C ATOM 101 OG1 THR A 7 -1.333 -8.094 6.315 1.00 0.58 O ATOM 102 CG2 THR A 7 0.823 -7.307 5.578 1.00 0.54 C ATOM 0 H THR A 7 -2.387 -9.326 4.770 1.00 0.44 H new ATOM 0 HA THR A 7 -0.923 -7.136 3.699 1.00 0.42 H new ATOM 0 HB THR A 7 0.158 -9.328 5.514 1.00 0.50 H new ATOM 0 HG1 THR A 7 -0.990 -8.182 7.229 1.00 0.58 H new ATOM 0 HG21 THR A 7 1.236 -7.410 6.582 1.00 0.54 H new ATOM 0 HG22 THR A 7 1.613 -7.462 4.843 1.00 0.54 H new ATOM 0 HG23 THR A 7 0.407 -6.307 5.458 1.00 0.54 H new ATOM 110 N ASP A 8 -0.134 -10.148 2.786 1.00 0.41 N ATOM 111 CA ASP A 8 0.624 -10.932 1.825 1.00 0.46 C ATOM 112 C ASP A 8 0.416 -10.421 0.410 1.00 0.42 C ATOM 113 O ASP A 8 1.369 -10.353 -0.378 1.00 0.47 O ATOM 114 CB ASP A 8 0.294 -12.438 1.949 1.00 0.62 C ATOM 115 CG ASP A 8 -1.169 -12.693 2.249 1.00 1.41 C ATOM 116 OD1 ASP A 8 -2.004 -12.635 1.343 1.00 1.98 O ATOM 117 OD2 ASP A 8 -1.498 -12.880 3.448 1.00 2.01 O ATOM 0 H ASP A 8 -0.842 -10.682 3.291 1.00 0.41 H new ATOM 0 HA ASP A 8 1.683 -10.813 2.056 1.00 0.46 H new ATOM 0 HB2 ASP A 8 0.564 -12.942 1.021 1.00 0.62 H new ATOM 0 HB3 ASP A 8 0.904 -12.876 2.739 1.00 0.62 H new ATOM 122 N ASP A 9 -0.799 -10.002 0.110 1.00 0.41 N ATOM 123 CA ASP A 9 -1.083 -9.461 -1.195 1.00 0.46 C ATOM 124 C ASP A 9 -0.509 -8.054 -1.304 1.00 0.40 C ATOM 125 O ASP A 9 0.003 -7.654 -2.356 1.00 0.46 O ATOM 126 CB ASP A 9 -2.567 -9.436 -1.501 1.00 0.54 C ATOM 127 CG ASP A 9 -2.819 -9.820 -2.934 1.00 0.98 C ATOM 128 OD1 ASP A 9 -1.910 -9.677 -3.783 1.00 1.21 O ATOM 129 OD2 ASP A 9 -3.899 -10.345 -3.249 1.00 1.83 O ATOM 0 H ASP A 9 -1.594 -10.027 0.748 1.00 0.41 H new ATOM 0 HA ASP A 9 -0.613 -10.116 -1.928 1.00 0.46 H new ATOM 0 HB2 ASP A 9 -3.092 -10.123 -0.837 1.00 0.54 H new ATOM 0 HB3 ASP A 9 -2.966 -8.440 -1.310 1.00 0.54 H new ATOM 134 N LEU A 10 -0.568 -7.314 -0.196 1.00 0.36 N ATOM 135 CA LEU A 10 0.007 -5.962 -0.109 1.00 0.35 C ATOM 136 C LEU A 10 1.502 -6.016 -0.385 1.00 0.33 C ATOM 137 O LEU A 10 2.039 -5.197 -1.127 1.00 0.36 O ATOM 138 CB LEU A 10 -0.227 -5.359 1.287 1.00 0.37 C ATOM 139 CG LEU A 10 0.340 -3.944 1.534 1.00 0.41 C ATOM 140 CD1 LEU A 10 -0.344 -2.906 0.666 1.00 0.51 C ATOM 141 CD2 LEU A 10 0.251 -3.572 3.008 1.00 0.48 C ATOM 0 H LEU A 10 -1.013 -7.629 0.666 1.00 0.36 H new ATOM 0 HA LEU A 10 -0.484 -5.335 -0.853 1.00 0.35 H new ATOM 0 HB2 LEU A 10 -1.301 -5.332 1.471 1.00 0.37 H new ATOM 0 HB3 LEU A 10 0.206 -6.033 2.026 1.00 0.37 H new ATOM 0 HG LEU A 10 1.393 -3.959 1.251 1.00 0.41 H new ATOM 0 HD11 LEU A 10 0.083 -1.924 0.869 1.00 0.51 H new ATOM 0 HD12 LEU A 10 -0.196 -3.156 -0.385 1.00 0.51 H new ATOM 0 HD13 LEU A 10 -1.411 -2.891 0.889 1.00 0.51 H new ATOM 0 HD21 LEU A 10 0.657 -2.571 3.156 1.00 0.48 H new ATOM 0 HD22 LEU A 10 -0.791 -3.592 3.326 1.00 0.48 H new ATOM 0 HD23 LEU A 10 0.824 -4.287 3.599 1.00 0.48 H new ATOM 153 N ARG A 11 2.163 -7.014 0.205 1.00 0.33 N ATOM 154 CA ARG A 11 3.587 -7.195 0.039 1.00 0.37 C ATOM 155 C ARG A 11 3.913 -7.463 -1.418 1.00 0.39 C ATOM 156 O ARG A 11 4.867 -6.912 -1.948 1.00 0.45 O ATOM 157 CB ARG A 11 4.136 -8.322 0.942 1.00 0.45 C ATOM 158 CG ARG A 11 5.662 -8.373 0.974 1.00 0.72 C ATOM 159 CD ARG A 11 6.211 -9.324 2.058 1.00 0.63 C ATOM 160 NE ARG A 11 6.033 -10.769 1.770 1.00 1.12 N ATOM 161 CZ ARG A 11 6.158 -11.759 2.704 1.00 1.36 C ATOM 162 NH1 ARG A 11 6.172 -11.463 4.017 1.00 1.47 N ATOM 163 NH2 ARG A 11 6.254 -13.036 2.325 1.00 2.27 N ATOM 0 H ARG A 11 1.720 -7.710 0.805 1.00 0.33 H new ATOM 0 HA ARG A 11 4.078 -6.272 0.348 1.00 0.37 H new ATOM 0 HB2 ARG A 11 3.762 -8.182 1.956 1.00 0.45 H new ATOM 0 HB3 ARG A 11 3.754 -9.280 0.590 1.00 0.45 H new ATOM 0 HG2 ARG A 11 6.030 -8.692 -0.001 1.00 0.72 H new ATOM 0 HG3 ARG A 11 6.050 -7.369 1.149 1.00 0.72 H new ATOM 0 HD2 ARG A 11 7.274 -9.123 2.192 1.00 0.63 H new ATOM 0 HD3 ARG A 11 5.721 -9.094 3.004 1.00 0.63 H new ATOM 0 HE ARG A 11 5.803 -11.041 0.814 1.00 1.12 H new ATOM 0 HH11 ARG A 11 6.089 -10.493 4.322 1.00 1.47 H new ATOM 0 HH12 ARG A 11 6.266 -12.208 4.707 1.00 1.47 H new ATOM 0 HH21 ARG A 11 6.234 -13.277 1.334 1.00 2.27 H new ATOM 0 HH22 ARG A 11 6.347 -13.771 3.027 1.00 2.27 H new ATOM 177 N ARG A 12 3.076 -8.263 -2.073 1.00 0.40 N ATOM 178 CA ARG A 12 3.279 -8.574 -3.480 1.00 0.48 C ATOM 179 C ARG A 12 3.205 -7.313 -4.343 1.00 0.47 C ATOM 180 O ARG A 12 4.051 -7.092 -5.203 1.00 0.50 O ATOM 181 CB ARG A 12 2.277 -9.614 -3.981 1.00 0.56 C ATOM 182 CG ARG A 12 2.431 -10.991 -3.360 1.00 0.94 C ATOM 183 CD ARG A 12 1.590 -12.056 -4.066 1.00 1.18 C ATOM 184 NE ARG A 12 0.118 -11.880 -3.938 1.00 1.76 N ATOM 185 CZ ARG A 12 -0.769 -12.889 -4.064 1.00 2.29 C ATOM 186 NH1 ARG A 12 -0.349 -14.136 -4.291 1.00 2.31 N ATOM 187 NH2 ARG A 12 -2.076 -12.653 -3.970 1.00 3.30 N ATOM 0 H ARG A 12 2.257 -8.704 -1.654 1.00 0.40 H new ATOM 0 HA ARG A 12 4.279 -8.998 -3.569 1.00 0.48 H new ATOM 0 HB2 ARG A 12 1.268 -9.252 -3.784 1.00 0.56 H new ATOM 0 HB3 ARG A 12 2.377 -9.704 -5.063 1.00 0.56 H new ATOM 0 HG2 ARG A 12 3.481 -11.284 -3.391 1.00 0.94 H new ATOM 0 HG3 ARG A 12 2.144 -10.945 -2.309 1.00 0.94 H new ATOM 0 HD2 ARG A 12 1.850 -12.060 -5.125 1.00 1.18 H new ATOM 0 HD3 ARG A 12 1.860 -13.034 -3.668 1.00 1.18 H new ATOM 0 HE ARG A 12 -0.240 -10.945 -3.744 1.00 1.76 H new ATOM 0 HH11 ARG A 12 0.649 -14.332 -4.370 1.00 2.31 H new ATOM 0 HH12 ARG A 12 -1.026 -14.893 -4.385 1.00 2.31 H new ATOM 0 HH21 ARG A 12 -2.412 -11.705 -3.802 1.00 3.30 H new ATOM 0 HH22 ARG A 12 -2.741 -13.420 -4.066 1.00 3.30 H new ATOM 201 N ALA A 13 2.210 -6.481 -4.075 1.00 0.47 N ATOM 202 CA ALA A 13 2.022 -5.255 -4.828 1.00 0.53 C ATOM 203 C ALA A 13 3.151 -4.259 -4.564 1.00 0.46 C ATOM 204 O ALA A 13 3.648 -3.607 -5.497 1.00 0.48 O ATOM 205 CB ALA A 13 0.682 -4.627 -4.492 1.00 0.63 C ATOM 0 H ALA A 13 1.520 -6.635 -3.340 1.00 0.47 H new ATOM 0 HA ALA A 13 2.039 -5.511 -5.887 1.00 0.53 H new ATOM 0 HB1 ALA A 13 0.557 -3.708 -5.065 1.00 0.63 H new ATOM 0 HB2 ALA A 13 -0.119 -5.323 -4.742 1.00 0.63 H new ATOM 0 HB3 ALA A 13 0.644 -4.398 -3.427 1.00 0.63 H new ATOM 211 N LEU A 14 3.569 -4.161 -3.308 1.00 0.42 N ATOM 212 CA LEU A 14 4.606 -3.216 -2.891 1.00 0.39 C ATOM 213 C LEU A 14 5.963 -3.569 -3.534 1.00 0.40 C ATOM 214 O LEU A 14 6.635 -2.698 -4.092 1.00 0.46 O ATOM 215 CB LEU A 14 4.701 -3.195 -1.362 1.00 0.45 C ATOM 216 CG LEU A 14 5.608 -2.130 -0.715 1.00 0.54 C ATOM 217 CD1 LEU A 14 5.139 -0.712 -1.055 1.00 0.44 C ATOM 218 CD2 LEU A 14 5.655 -2.327 0.793 1.00 1.00 C ATOM 0 H LEU A 14 3.201 -4.733 -2.548 1.00 0.42 H new ATOM 0 HA LEU A 14 4.335 -2.218 -3.235 1.00 0.39 H new ATOM 0 HB2 LEU A 14 3.694 -3.064 -0.965 1.00 0.45 H new ATOM 0 HB3 LEU A 14 5.048 -4.175 -1.034 1.00 0.45 H new ATOM 0 HG LEU A 14 6.612 -2.252 -1.121 1.00 0.54 H new ATOM 0 HD11 LEU A 14 5.801 0.013 -0.582 1.00 0.44 H new ATOM 0 HD12 LEU A 14 5.159 -0.571 -2.136 1.00 0.44 H new ATOM 0 HD13 LEU A 14 4.122 -0.567 -0.689 1.00 0.44 H new ATOM 0 HD21 LEU A 14 6.299 -1.569 1.239 1.00 1.00 H new ATOM 0 HD22 LEU A 14 4.649 -2.236 1.203 1.00 1.00 H new ATOM 0 HD23 LEU A 14 6.051 -3.317 1.018 1.00 1.00 H new ATOM 230 N VAL A 15 6.341 -4.857 -3.481 1.00 0.44 N ATOM 231 CA VAL A 15 7.612 -5.330 -4.077 1.00 0.53 C ATOM 232 C VAL A 15 7.668 -5.010 -5.568 1.00 0.55 C ATOM 233 O VAL A 15 8.626 -4.394 -6.036 1.00 0.64 O ATOM 234 CB VAL A 15 7.824 -6.860 -3.871 1.00 0.61 C ATOM 235 CG1 VAL A 15 9.084 -7.352 -4.597 1.00 0.74 C ATOM 236 CG2 VAL A 15 7.916 -7.191 -2.388 1.00 0.64 C ATOM 0 H VAL A 15 5.790 -5.590 -3.035 1.00 0.44 H new ATOM 0 HA VAL A 15 8.413 -4.801 -3.560 1.00 0.53 H new ATOM 0 HB VAL A 15 6.962 -7.373 -4.298 1.00 0.61 H new ATOM 0 HG11 VAL A 15 9.203 -8.423 -4.433 1.00 0.74 H new ATOM 0 HG12 VAL A 15 8.988 -7.156 -5.665 1.00 0.74 H new ATOM 0 HG13 VAL A 15 9.956 -6.826 -4.209 1.00 0.74 H new ATOM 0 HG21 VAL A 15 8.064 -8.264 -2.263 1.00 0.64 H new ATOM 0 HG22 VAL A 15 8.756 -6.655 -1.947 1.00 0.64 H new ATOM 0 HG23 VAL A 15 6.994 -6.892 -1.890 1.00 0.64 H new ATOM 246 N GLU A 16 6.623 -5.396 -6.294 1.00 0.59 N ATOM 247 CA GLU A 16 6.529 -5.179 -7.749 1.00 0.69 C ATOM 248 C GLU A 16 6.639 -3.703 -8.161 1.00 0.65 C ATOM 249 O GLU A 16 6.914 -3.410 -9.318 1.00 0.77 O ATOM 250 CB GLU A 16 5.238 -5.801 -8.304 1.00 0.89 C ATOM 251 CG GLU A 16 5.249 -7.316 -8.325 1.00 1.11 C ATOM 252 CD GLU A 16 6.288 -7.864 -9.298 1.00 1.54 C ATOM 253 OE1 GLU A 16 5.974 -8.064 -10.487 1.00 1.95 O ATOM 254 OE2 GLU A 16 7.436 -8.125 -8.876 1.00 2.18 O ATOM 0 H GLU A 16 5.812 -5.870 -5.897 1.00 0.59 H new ATOM 0 HA GLU A 16 7.392 -5.680 -8.187 1.00 0.69 H new ATOM 0 HB2 GLU A 16 4.395 -5.461 -7.703 1.00 0.89 H new ATOM 0 HB3 GLU A 16 5.075 -5.434 -9.317 1.00 0.89 H new ATOM 0 HG2 GLU A 16 5.457 -7.691 -7.323 1.00 1.11 H new ATOM 0 HG3 GLU A 16 4.261 -7.682 -8.604 1.00 1.11 H new ATOM 261 N SER A 17 6.452 -2.793 -7.218 1.00 0.59 N ATOM 262 CA SER A 17 6.520 -1.375 -7.517 1.00 0.64 C ATOM 263 C SER A 17 7.987 -0.887 -7.565 1.00 0.74 C ATOM 264 O SER A 17 8.340 -0.001 -8.346 1.00 1.04 O ATOM 265 CB SER A 17 5.750 -0.597 -6.468 1.00 0.68 C ATOM 266 OG SER A 17 4.404 -1.086 -6.344 1.00 1.27 O ATOM 0 H SER A 17 6.253 -3.012 -6.242 1.00 0.59 H new ATOM 0 HA SER A 17 6.075 -1.207 -8.498 1.00 0.64 H new ATOM 0 HB2 SER A 17 6.258 -0.675 -5.507 1.00 0.68 H new ATOM 0 HB3 SER A 17 5.733 0.460 -6.734 1.00 0.68 H new ATOM 0 HG SER A 17 4.419 -1.996 -5.979 1.00 1.27 H new ATOM 272 N ALA A 18 8.832 -1.486 -6.747 1.00 0.70 N ATOM 273 CA ALA A 18 10.227 -1.100 -6.711 1.00 0.87 C ATOM 274 C ALA A 18 11.038 -2.040 -7.585 1.00 1.05 C ATOM 275 O ALA A 18 11.953 -1.619 -8.317 1.00 1.57 O ATOM 276 CB ALA A 18 10.756 -1.110 -5.287 1.00 0.95 C ATOM 0 H ALA A 18 8.578 -2.236 -6.104 1.00 0.70 H new ATOM 0 HA ALA A 18 10.319 -0.084 -7.095 1.00 0.87 H new ATOM 0 HB1 ALA A 18 11.806 -0.817 -5.287 1.00 0.95 H new ATOM 0 HB2 ALA A 18 10.183 -0.408 -4.681 1.00 0.95 H new ATOM 0 HB3 ALA A 18 10.659 -2.112 -4.870 1.00 0.95 H new ATOM 282 N GLY A 19 10.680 -3.294 -7.539 1.00 0.98 N ATOM 283 CA GLY A 19 11.370 -4.292 -8.290 1.00 1.32 C ATOM 284 C GLY A 19 12.161 -5.211 -7.392 1.00 1.47 C ATOM 285 O GLY A 19 12.394 -4.901 -6.214 1.00 1.85 O ATOM 0 H GLY A 19 9.903 -3.646 -6.980 1.00 0.98 H new ATOM 0 HA2 GLY A 19 10.653 -4.875 -8.868 1.00 1.32 H new ATOM 0 HA3 GLY A 19 12.040 -3.813 -9.004 1.00 1.32 H new ATOM 289 N GLU A 20 12.580 -6.338 -7.940 1.00 1.96 N ATOM 290 CA GLU A 20 13.383 -7.322 -7.214 1.00 2.68 C ATOM 291 C GLU A 20 14.871 -6.932 -7.200 1.00 2.91 C ATOM 292 O GLU A 20 15.688 -7.546 -6.523 1.00 3.66 O ATOM 293 CB GLU A 20 13.174 -8.726 -7.817 1.00 3.52 C ATOM 294 CG GLU A 20 11.789 -9.316 -7.550 1.00 4.20 C ATOM 295 CD GLU A 20 11.497 -10.587 -8.319 1.00 4.87 C ATOM 296 OE1 GLU A 20 12.287 -11.542 -8.190 1.00 5.31 O ATOM 297 OE2 GLU A 20 10.509 -10.648 -9.082 1.00 5.27 O ATOM 0 H GLU A 20 12.375 -6.603 -8.904 1.00 1.96 H new ATOM 0 HA GLU A 20 13.049 -7.341 -6.177 1.00 2.68 H new ATOM 0 HB2 GLU A 20 13.335 -8.676 -8.894 1.00 3.52 H new ATOM 0 HB3 GLU A 20 13.929 -9.400 -7.413 1.00 3.52 H new ATOM 0 HG2 GLU A 20 11.693 -9.520 -6.484 1.00 4.20 H new ATOM 0 HG3 GLU A 20 11.034 -8.571 -7.802 1.00 4.20 H new ATOM 304 N THR A 21 15.219 -5.912 -7.935 1.00 2.73 N ATOM 305 CA THR A 21 16.581 -5.445 -7.960 1.00 3.25 C ATOM 306 C THR A 21 16.648 -3.938 -7.703 1.00 3.14 C ATOM 307 O THR A 21 16.647 -3.139 -8.638 1.00 3.43 O ATOM 308 CB THR A 21 17.272 -5.793 -9.299 1.00 3.93 C ATOM 309 OG1 THR A 21 17.142 -7.204 -9.541 1.00 4.30 O ATOM 310 CG2 THR A 21 18.754 -5.442 -9.245 1.00 4.40 C ATOM 0 H THR A 21 14.577 -5.385 -8.527 1.00 2.73 H new ATOM 0 HA THR A 21 17.116 -5.957 -7.160 1.00 3.25 H new ATOM 0 HB THR A 21 16.798 -5.220 -10.097 1.00 3.93 H new ATOM 0 HG1 THR A 21 17.577 -7.432 -10.389 1.00 4.30 H new ATOM 0 HG21 THR A 21 19.223 -5.694 -10.196 1.00 4.40 H new ATOM 0 HG22 THR A 21 18.868 -4.375 -9.056 1.00 4.40 H new ATOM 0 HG23 THR A 21 19.232 -6.006 -8.444 1.00 4.40 H new ATOM 318 N ASP A 22 16.580 -3.557 -6.440 1.00 3.24 N ATOM 319 CA ASP A 22 16.754 -2.152 -6.068 1.00 3.46 C ATOM 320 C ASP A 22 17.167 -2.025 -4.595 1.00 3.15 C ATOM 321 O ASP A 22 18.153 -1.363 -4.284 1.00 3.71 O ATOM 322 CB ASP A 22 15.516 -1.261 -6.401 1.00 4.08 C ATOM 323 CG ASP A 22 15.783 0.213 -6.145 1.00 4.82 C ATOM 324 OD1 ASP A 22 16.471 0.858 -6.953 1.00 5.14 O ATOM 325 OD2 ASP A 22 15.318 0.730 -5.091 1.00 5.44 O ATOM 0 H ASP A 22 16.408 -4.188 -5.657 1.00 3.24 H new ATOM 0 HA ASP A 22 17.563 -1.766 -6.688 1.00 3.46 H new ATOM 0 HB2 ASP A 22 15.240 -1.402 -7.446 1.00 4.08 H new ATOM 0 HB3 ASP A 22 14.666 -1.584 -5.800 1.00 4.08 H new ATOM 330 N GLY A 23 16.465 -2.739 -3.704 1.00 2.69 N ATOM 331 CA GLY A 23 16.768 -2.644 -2.288 1.00 2.70 C ATOM 332 C GLY A 23 15.592 -3.064 -1.461 1.00 2.24 C ATOM 333 O GLY A 23 15.256 -2.443 -0.474 1.00 2.70 O ATOM 0 H GLY A 23 15.702 -3.373 -3.941 1.00 2.69 H new ATOM 0 HA2 GLY A 23 17.627 -3.273 -2.053 1.00 2.70 H new ATOM 0 HA3 GLY A 23 17.046 -1.620 -2.039 1.00 2.70 H new ATOM 337 N THR A 24 15.001 -4.139 -1.857 1.00 1.89 N ATOM 338 CA THR A 24 13.784 -4.616 -1.290 1.00 1.88 C ATOM 339 C THR A 24 14.022 -5.367 0.042 1.00 1.65 C ATOM 340 O THR A 24 14.159 -6.592 0.060 1.00 2.03 O ATOM 341 CB THR A 24 13.146 -5.549 -2.321 1.00 2.50 C ATOM 342 OG1 THR A 24 13.528 -5.074 -3.654 1.00 3.09 O ATOM 343 CG2 THR A 24 11.630 -5.504 -2.188 1.00 2.87 C ATOM 0 H THR A 24 15.361 -4.729 -2.607 1.00 1.89 H new ATOM 0 HA THR A 24 13.131 -3.775 -1.057 1.00 1.88 H new ATOM 0 HB THR A 24 13.484 -6.573 -2.164 1.00 2.50 H new ATOM 0 HG1 THR A 24 12.786 -5.218 -4.278 1.00 3.09 H new ATOM 0 HG21 THR A 24 11.180 -6.170 -2.924 1.00 2.87 H new ATOM 0 HG22 THR A 24 11.343 -5.824 -1.186 1.00 2.87 H new ATOM 0 HG23 THR A 24 11.280 -4.486 -2.358 1.00 2.87 H new ATOM 351 N ASP A 25 14.167 -4.624 1.124 1.00 1.52 N ATOM 352 CA ASP A 25 14.361 -5.223 2.442 1.00 1.56 C ATOM 353 C ASP A 25 13.116 -5.007 3.301 1.00 1.29 C ATOM 354 O ASP A 25 13.019 -4.062 4.063 1.00 1.63 O ATOM 355 CB ASP A 25 15.628 -4.669 3.121 1.00 2.14 C ATOM 356 CG ASP A 25 16.010 -5.401 4.397 1.00 2.62 C ATOM 357 OD1 ASP A 25 16.327 -6.600 4.336 1.00 3.01 O ATOM 358 OD2 ASP A 25 15.951 -4.784 5.490 1.00 3.06 O ATOM 0 H ASP A 25 14.155 -3.604 1.121 1.00 1.52 H new ATOM 0 HA ASP A 25 14.509 -6.296 2.323 1.00 1.56 H new ATOM 0 HB2 ASP A 25 16.459 -4.725 2.418 1.00 2.14 H new ATOM 0 HB3 ASP A 25 15.475 -3.614 3.350 1.00 2.14 H new ATOM 363 N LEU A 26 12.125 -5.851 3.070 1.00 1.14 N ATOM 364 CA LEU A 26 10.816 -5.798 3.744 1.00 0.93 C ATOM 365 C LEU A 26 10.323 -7.219 3.952 1.00 0.97 C ATOM 366 O LEU A 26 9.121 -7.493 4.081 1.00 1.44 O ATOM 367 CB LEU A 26 9.825 -4.929 2.898 1.00 1.11 C ATOM 368 CG LEU A 26 9.738 -5.212 1.363 1.00 0.87 C ATOM 369 CD1 LEU A 26 9.079 -6.548 1.050 1.00 1.38 C ATOM 370 CD2 LEU A 26 8.993 -4.078 0.659 1.00 1.53 C ATOM 0 H LEU A 26 12.198 -6.613 2.396 1.00 1.14 H new ATOM 0 HA LEU A 26 10.894 -5.324 4.722 1.00 0.93 H new ATOM 0 HB2 LEU A 26 8.827 -5.053 3.319 1.00 1.11 H new ATOM 0 HB3 LEU A 26 10.099 -3.882 3.031 1.00 1.11 H new ATOM 0 HG LEU A 26 10.761 -5.265 0.990 1.00 0.87 H new ATOM 0 HD11 LEU A 26 9.045 -6.693 -0.030 1.00 1.38 H new ATOM 0 HD12 LEU A 26 9.655 -7.353 1.506 1.00 1.38 H new ATOM 0 HD13 LEU A 26 8.065 -6.556 1.449 1.00 1.38 H new ATOM 0 HD21 LEU A 26 8.939 -4.286 -0.410 1.00 1.53 H new ATOM 0 HD22 LEU A 26 7.984 -3.998 1.065 1.00 1.53 H new ATOM 0 HD23 LEU A 26 9.524 -3.139 0.819 1.00 1.53 H new ATOM 382 N SER A 27 11.275 -8.112 4.005 1.00 1.01 N ATOM 383 CA SER A 27 11.038 -9.521 4.100 1.00 1.18 C ATOM 384 C SER A 27 10.578 -9.898 5.520 1.00 1.27 C ATOM 385 O SER A 27 11.386 -10.030 6.444 1.00 1.98 O ATOM 386 CB SER A 27 12.329 -10.230 3.722 1.00 1.52 C ATOM 387 OG SER A 27 12.900 -9.584 2.581 1.00 2.26 O ATOM 0 H SER A 27 12.265 -7.868 3.982 1.00 1.01 H new ATOM 0 HA SER A 27 10.240 -9.825 3.423 1.00 1.18 H new ATOM 0 HB2 SER A 27 13.029 -10.207 4.557 1.00 1.52 H new ATOM 0 HB3 SER A 27 12.131 -11.279 3.501 1.00 1.52 H new ATOM 0 HG SER A 27 13.734 -10.035 2.333 1.00 2.26 H new ATOM 393 N GLY A 28 9.284 -9.997 5.679 1.00 1.18 N ATOM 394 CA GLY A 28 8.713 -10.355 6.933 1.00 1.46 C ATOM 395 C GLY A 28 7.856 -9.244 7.478 1.00 1.19 C ATOM 396 O GLY A 28 6.768 -8.976 6.955 1.00 1.73 O ATOM 0 H GLY A 28 8.604 -9.830 4.938 1.00 1.18 H new ATOM 0 HA2 GLY A 28 8.113 -11.258 6.818 1.00 1.46 H new ATOM 0 HA3 GLY A 28 9.506 -10.588 7.643 1.00 1.46 H new ATOM 400 N ASP A 29 8.369 -8.574 8.477 1.00 0.90 N ATOM 401 CA ASP A 29 7.681 -7.467 9.144 1.00 0.83 C ATOM 402 C ASP A 29 7.946 -6.158 8.459 1.00 0.79 C ATOM 403 O ASP A 29 9.092 -5.753 8.331 1.00 1.33 O ATOM 404 CB ASP A 29 8.103 -7.343 10.614 1.00 1.20 C ATOM 405 CG ASP A 29 7.407 -8.301 11.539 1.00 1.95 C ATOM 406 OD1 ASP A 29 7.768 -9.493 11.528 1.00 2.44 O ATOM 407 OD2 ASP A 29 6.486 -7.889 12.263 1.00 2.68 O ATOM 0 H ASP A 29 9.290 -8.775 8.866 1.00 0.90 H new ATOM 0 HA ASP A 29 6.616 -7.694 9.091 1.00 0.83 H new ATOM 0 HB2 ASP A 29 9.179 -7.503 10.686 1.00 1.20 H new ATOM 0 HB3 ASP A 29 7.909 -6.325 10.951 1.00 1.20 H new ATOM 412 N PHE A 30 6.898 -5.498 8.014 1.00 0.42 N ATOM 413 CA PHE A 30 7.042 -4.194 7.398 1.00 0.36 C ATOM 414 C PHE A 30 5.845 -3.305 7.737 1.00 0.32 C ATOM 415 O PHE A 30 5.732 -2.207 7.246 1.00 0.35 O ATOM 416 CB PHE A 30 7.219 -4.306 5.851 1.00 0.37 C ATOM 417 CG PHE A 30 5.992 -4.813 5.105 1.00 0.35 C ATOM 418 CD1 PHE A 30 5.740 -6.173 4.981 1.00 0.40 C ATOM 419 CD2 PHE A 30 5.095 -3.917 4.515 1.00 0.38 C ATOM 420 CE1 PHE A 30 4.625 -6.629 4.295 1.00 0.46 C ATOM 421 CE2 PHE A 30 3.981 -4.374 3.829 1.00 0.42 C ATOM 422 CZ PHE A 30 3.747 -5.726 3.719 1.00 0.46 C ATOM 0 H PHE A 30 5.939 -5.841 8.066 1.00 0.42 H new ATOM 0 HA PHE A 30 7.945 -3.736 7.802 1.00 0.36 H new ATOM 0 HB2 PHE A 30 7.487 -3.325 5.458 1.00 0.37 H new ATOM 0 HB3 PHE A 30 8.056 -4.973 5.642 1.00 0.37 H new ATOM 0 HD1 PHE A 30 6.421 -6.884 5.424 1.00 0.40 H new ATOM 0 HD2 PHE A 30 5.273 -2.855 4.595 1.00 0.38 H new ATOM 0 HE1 PHE A 30 4.441 -7.690 4.210 1.00 0.46 H new ATOM 0 HE2 PHE A 30 3.296 -3.669 3.381 1.00 0.42 H new ATOM 0 HZ PHE A 30 2.879 -6.082 3.184 1.00 0.46 H new ATOM 432 N LEU A 31 4.969 -3.763 8.611 1.00 0.35 N ATOM 433 CA LEU A 31 3.744 -3.011 8.885 1.00 0.36 C ATOM 434 C LEU A 31 3.929 -1.884 9.877 1.00 0.39 C ATOM 435 O LEU A 31 3.259 -0.866 9.777 1.00 0.46 O ATOM 436 CB LEU A 31 2.615 -3.930 9.333 1.00 0.40 C ATOM 437 CG LEU A 31 2.107 -4.923 8.286 1.00 0.39 C ATOM 438 CD1 LEU A 31 1.008 -5.788 8.877 1.00 0.45 C ATOM 439 CD2 LEU A 31 1.601 -4.181 7.052 1.00 0.38 C ATOM 0 H LEU A 31 5.071 -4.631 9.136 1.00 0.35 H new ATOM 0 HA LEU A 31 3.473 -2.548 7.936 1.00 0.36 H new ATOM 0 HB2 LEU A 31 2.953 -4.491 10.204 1.00 0.40 H new ATOM 0 HB3 LEU A 31 1.777 -3.313 9.657 1.00 0.40 H new ATOM 0 HG LEU A 31 2.932 -5.568 7.984 1.00 0.39 H new ATOM 0 HD11 LEU A 31 0.654 -6.491 8.123 1.00 0.45 H new ATOM 0 HD12 LEU A 31 1.399 -6.339 9.732 1.00 0.45 H new ATOM 0 HD13 LEU A 31 0.181 -5.155 9.200 1.00 0.45 H new ATOM 0 HD21 LEU A 31 1.243 -4.901 6.316 1.00 0.38 H new ATOM 0 HD22 LEU A 31 0.785 -3.516 7.336 1.00 0.38 H new ATOM 0 HD23 LEU A 31 2.413 -3.595 6.621 1.00 0.38 H new ATOM 451 N ASP A 32 4.836 -2.053 10.811 1.00 0.43 N ATOM 452 CA ASP A 32 5.008 -1.062 11.872 1.00 0.52 C ATOM 453 C ASP A 32 6.249 -0.213 11.602 1.00 0.50 C ATOM 454 O ASP A 32 6.745 0.511 12.458 1.00 0.66 O ATOM 455 CB ASP A 32 5.090 -1.765 13.240 1.00 0.69 C ATOM 456 CG ASP A 32 5.006 -0.812 14.421 1.00 1.46 C ATOM 457 OD1 ASP A 32 3.954 -0.136 14.578 1.00 1.95 O ATOM 458 OD2 ASP A 32 5.971 -0.724 15.208 1.00 2.20 O ATOM 0 H ASP A 32 5.464 -2.855 10.867 1.00 0.43 H new ATOM 0 HA ASP A 32 4.146 -0.395 11.888 1.00 0.52 H new ATOM 0 HB2 ASP A 32 4.282 -2.493 13.314 1.00 0.69 H new ATOM 0 HB3 ASP A 32 6.026 -2.320 13.298 1.00 0.69 H new ATOM 463 N LEU A 33 6.727 -0.285 10.388 1.00 0.42 N ATOM 464 CA LEU A 33 7.856 0.499 9.982 1.00 0.50 C ATOM 465 C LEU A 33 7.349 1.633 9.074 1.00 0.45 C ATOM 466 O LEU A 33 6.235 1.539 8.575 1.00 0.57 O ATOM 467 CB LEU A 33 8.964 -0.417 9.364 1.00 0.66 C ATOM 468 CG LEU A 33 8.645 -1.275 8.135 1.00 0.80 C ATOM 469 CD1 LEU A 33 8.357 -0.442 6.897 1.00 1.52 C ATOM 470 CD2 LEU A 33 9.809 -2.217 7.897 1.00 1.18 C ATOM 0 H LEU A 33 6.345 -0.886 9.658 1.00 0.42 H new ATOM 0 HA LEU A 33 8.350 0.976 10.829 1.00 0.50 H new ATOM 0 HB2 LEU A 33 9.807 0.223 9.104 1.00 0.66 H new ATOM 0 HB3 LEU A 33 9.306 -1.090 10.151 1.00 0.66 H new ATOM 0 HG LEU A 33 7.733 -1.839 8.332 1.00 0.80 H new ATOM 0 HD11 LEU A 33 8.138 -1.102 6.057 1.00 1.52 H new ATOM 0 HD12 LEU A 33 7.499 0.204 7.085 1.00 1.52 H new ATOM 0 HD13 LEU A 33 9.227 0.170 6.660 1.00 1.52 H new ATOM 0 HD21 LEU A 33 9.602 -2.838 7.025 1.00 1.18 H new ATOM 0 HD22 LEU A 33 10.716 -1.638 7.723 1.00 1.18 H new ATOM 0 HD23 LEU A 33 9.947 -2.853 8.771 1.00 1.18 H new ATOM 482 N ARG A 34 8.109 2.682 8.859 1.00 0.43 N ATOM 483 CA ARG A 34 7.602 3.819 8.087 1.00 0.42 C ATOM 484 C ARG A 34 8.013 3.720 6.604 1.00 0.36 C ATOM 485 O ARG A 34 9.041 3.133 6.285 1.00 0.45 O ATOM 486 CB ARG A 34 8.088 5.131 8.706 1.00 0.58 C ATOM 487 CG ARG A 34 7.738 5.261 10.193 1.00 0.77 C ATOM 488 CD ARG A 34 8.131 6.600 10.750 1.00 1.08 C ATOM 489 NE ARG A 34 7.380 7.656 10.096 1.00 1.82 N ATOM 490 CZ ARG A 34 7.920 8.667 9.409 1.00 2.41 C ATOM 491 NH1 ARG A 34 9.240 8.870 9.444 1.00 2.43 N ATOM 492 NH2 ARG A 34 7.136 9.496 8.744 1.00 3.44 N ATOM 0 H ARG A 34 9.066 2.783 9.197 1.00 0.43 H new ATOM 0 HA ARG A 34 6.513 3.799 8.122 1.00 0.42 H new ATOM 0 HB2 ARG A 34 9.169 5.204 8.586 1.00 0.58 H new ATOM 0 HB3 ARG A 34 7.649 5.967 8.161 1.00 0.58 H new ATOM 0 HG2 ARG A 34 6.666 5.113 10.327 1.00 0.77 H new ATOM 0 HG3 ARG A 34 8.241 4.473 10.754 1.00 0.77 H new ATOM 0 HD2 ARG A 34 7.946 6.624 11.824 1.00 1.08 H new ATOM 0 HD3 ARG A 34 9.199 6.762 10.607 1.00 1.08 H new ATOM 0 HE ARG A 34 6.363 7.624 10.166 1.00 1.82 H new ATOM 0 HH11 ARG A 34 9.836 8.253 9.995 1.00 2.43 H new ATOM 0 HH12 ARG A 34 9.651 9.642 8.919 1.00 2.43 H new ATOM 0 HH21 ARG A 34 6.125 9.363 8.757 1.00 3.44 H new ATOM 0 HH22 ARG A 34 7.542 10.270 8.218 1.00 3.44 H new ATOM 506 N PHE A 35 7.206 4.304 5.708 1.00 0.33 N ATOM 507 CA PHE A 35 7.466 4.249 4.240 1.00 0.33 C ATOM 508 C PHE A 35 8.829 4.825 3.876 1.00 0.38 C ATOM 509 O PHE A 35 9.646 4.178 3.215 1.00 0.43 O ATOM 510 CB PHE A 35 6.387 5.004 3.447 1.00 0.34 C ATOM 511 CG PHE A 35 5.003 4.459 3.596 1.00 0.36 C ATOM 512 CD1 PHE A 35 4.682 3.193 3.129 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.031 5.200 4.228 1.00 0.40 C ATOM 514 CE1 PHE A 35 3.409 2.689 3.284 1.00 0.50 C ATOM 515 CE2 PHE A 35 2.753 4.696 4.386 1.00 0.48 C ATOM 516 CZ PHE A 35 2.432 3.459 3.831 1.00 0.51 C ATOM 0 H PHE A 35 6.365 4.823 5.961 1.00 0.33 H new ATOM 0 HA PHE A 35 7.445 3.193 3.973 1.00 0.33 H new ATOM 0 HB2 PHE A 35 6.387 6.047 3.763 1.00 0.34 H new ATOM 0 HB3 PHE A 35 6.656 4.990 2.391 1.00 0.34 H new ATOM 0 HD1 PHE A 35 5.437 2.596 2.639 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.268 6.184 4.604 1.00 0.40 H new ATOM 0 HE1 PHE A 35 3.187 1.680 2.970 1.00 0.50 H new ATOM 0 HE2 PHE A 35 2.010 5.256 4.935 1.00 0.48 H new ATOM 0 HZ PHE A 35 1.409 3.113 3.836 1.00 0.51 H new ATOM 526 N GLU A 36 9.070 6.028 4.344 1.00 0.48 N ATOM 527 CA GLU A 36 10.321 6.755 4.092 1.00 0.62 C ATOM 528 C GLU A 36 11.535 6.044 4.738 1.00 0.63 C ATOM 529 O GLU A 36 12.677 6.241 4.333 1.00 0.72 O ATOM 530 CB GLU A 36 10.184 8.233 4.568 1.00 0.83 C ATOM 531 CG GLU A 36 9.721 8.371 6.027 1.00 1.40 C ATOM 532 CD GLU A 36 9.522 9.803 6.512 1.00 1.83 C ATOM 533 OE1 GLU A 36 8.487 10.420 6.180 1.00 2.73 O ATOM 534 OE2 GLU A 36 10.316 10.254 7.347 1.00 1.89 O ATOM 0 H GLU A 36 8.405 6.546 4.918 1.00 0.48 H new ATOM 0 HA GLU A 36 10.508 6.762 3.018 1.00 0.62 H new ATOM 0 HB2 GLU A 36 11.145 8.733 4.452 1.00 0.83 H new ATOM 0 HB3 GLU A 36 9.476 8.750 3.921 1.00 0.83 H new ATOM 0 HG2 GLU A 36 8.782 7.830 6.146 1.00 1.40 H new ATOM 0 HG3 GLU A 36 10.453 7.884 6.671 1.00 1.40 H new ATOM 541 N ASP A 37 11.251 5.189 5.704 1.00 0.61 N ATOM 542 CA ASP A 37 12.280 4.461 6.451 1.00 0.70 C ATOM 543 C ASP A 37 12.805 3.280 5.624 1.00 0.69 C ATOM 544 O ASP A 37 13.992 2.932 5.693 1.00 0.82 O ATOM 545 CB ASP A 37 11.673 3.975 7.781 1.00 0.77 C ATOM 546 CG ASP A 37 12.641 3.289 8.727 1.00 0.98 C ATOM 547 OD1 ASP A 37 13.340 3.998 9.509 1.00 1.27 O ATOM 548 OD2 ASP A 37 12.648 2.047 8.792 1.00 1.36 O ATOM 0 H ASP A 37 10.299 4.974 5.999 1.00 0.61 H new ATOM 0 HA ASP A 37 13.124 5.119 6.659 1.00 0.70 H new ATOM 0 HB2 ASP A 37 11.235 4.831 8.295 1.00 0.77 H new ATOM 0 HB3 ASP A 37 10.859 3.285 7.559 1.00 0.77 H new ATOM 553 N ILE A 38 11.918 2.694 4.800 1.00 0.59 N ATOM 554 CA ILE A 38 12.283 1.571 3.933 1.00 0.63 C ATOM 555 C ILE A 38 12.670 2.014 2.530 1.00 0.63 C ATOM 556 O ILE A 38 12.722 1.204 1.603 1.00 0.66 O ATOM 557 CB ILE A 38 11.239 0.426 3.871 1.00 0.59 C ATOM 558 CG1 ILE A 38 9.819 0.987 3.641 1.00 0.48 C ATOM 559 CG2 ILE A 38 11.317 -0.414 5.129 1.00 0.67 C ATOM 560 CD1 ILE A 38 8.766 -0.070 3.354 1.00 0.54 C ATOM 0 H ILE A 38 10.943 2.984 4.720 1.00 0.59 H new ATOM 0 HA ILE A 38 13.162 1.150 4.421 1.00 0.63 H new ATOM 0 HB ILE A 38 11.468 -0.218 3.022 1.00 0.59 H new ATOM 0 HG12 ILE A 38 9.518 1.553 4.523 1.00 0.48 H new ATOM 0 HG13 ILE A 38 9.849 1.688 2.807 1.00 0.48 H new ATOM 0 HG21 ILE A 38 10.580 -1.216 5.077 1.00 0.67 H new ATOM 0 HG22 ILE A 38 12.315 -0.843 5.219 1.00 0.67 H new ATOM 0 HG23 ILE A 38 11.112 0.212 5.998 1.00 0.67 H new ATOM 0 HD11 ILE A 38 7.799 0.411 3.205 1.00 0.54 H new ATOM 0 HD12 ILE A 38 9.040 -0.621 2.454 1.00 0.54 H new ATOM 0 HD13 ILE A 38 8.703 -0.759 4.196 1.00 0.54 H new ATOM 572 N GLY A 39 12.990 3.287 2.397 1.00 0.63 N ATOM 573 CA GLY A 39 13.471 3.811 1.135 1.00 0.68 C ATOM 574 C GLY A 39 12.399 4.044 0.092 1.00 0.59 C ATOM 575 O GLY A 39 12.626 3.811 -1.101 1.00 0.70 O ATOM 0 H GLY A 39 12.925 3.976 3.147 1.00 0.63 H new ATOM 0 HA2 GLY A 39 13.986 4.753 1.322 1.00 0.68 H new ATOM 0 HA3 GLY A 39 14.209 3.119 0.729 1.00 0.68 H new ATOM 579 N TYR A 40 11.234 4.458 0.507 1.00 0.45 N ATOM 580 CA TYR A 40 10.191 4.777 -0.446 1.00 0.45 C ATOM 581 C TYR A 40 9.860 6.239 -0.449 1.00 0.47 C ATOM 582 O TYR A 40 9.682 6.850 0.609 1.00 0.62 O ATOM 583 CB TYR A 40 8.903 3.983 -0.213 1.00 0.42 C ATOM 584 CG TYR A 40 8.906 2.571 -0.732 1.00 0.46 C ATOM 585 CD1 TYR A 40 9.462 1.542 0.000 1.00 0.53 C ATOM 586 CD2 TYR A 40 8.313 2.268 -1.951 1.00 0.57 C ATOM 587 CE1 TYR A 40 9.440 0.244 -0.452 1.00 0.60 C ATOM 588 CE2 TYR A 40 8.274 0.976 -2.415 1.00 0.68 C ATOM 589 CZ TYR A 40 8.839 -0.037 -1.662 1.00 0.67 C ATOM 590 OH TYR A 40 8.787 -1.323 -2.108 1.00 0.78 O ATOM 0 H TYR A 40 10.978 4.584 1.486 1.00 0.45 H new ATOM 0 HA TYR A 40 10.601 4.493 -1.415 1.00 0.45 H new ATOM 0 HB2 TYR A 40 8.703 3.957 0.858 1.00 0.42 H new ATOM 0 HB3 TYR A 40 8.077 4.520 -0.679 1.00 0.42 H new ATOM 0 HD1 TYR A 40 9.925 1.762 0.950 1.00 0.53 H new ATOM 0 HD2 TYR A 40 7.877 3.059 -2.542 1.00 0.57 H new ATOM 0 HE1 TYR A 40 9.888 -0.546 0.133 1.00 0.60 H new ATOM 0 HE2 TYR A 40 7.805 0.753 -3.362 1.00 0.68 H new ATOM 0 HH TYR A 40 8.004 -1.438 -2.686 1.00 0.78 H new ATOM 600 N ASP A 41 9.812 6.807 -1.629 1.00 0.55 N ATOM 601 CA ASP A 41 9.313 8.146 -1.788 1.00 0.69 C ATOM 602 C ASP A 41 7.862 7.992 -2.183 1.00 0.85 C ATOM 603 O ASP A 41 7.391 6.865 -2.427 1.00 1.62 O ATOM 604 CB ASP A 41 10.023 8.949 -2.916 1.00 0.82 C ATOM 605 CG ASP A 41 11.534 9.046 -2.802 1.00 0.99 C ATOM 606 OD1 ASP A 41 12.048 9.863 -2.023 1.00 1.27 O ATOM 607 OD2 ASP A 41 12.234 8.332 -3.560 1.00 1.32 O ATOM 0 H ASP A 41 10.114 6.359 -2.494 1.00 0.55 H new ATOM 0 HA ASP A 41 9.479 8.694 -0.860 1.00 0.69 H new ATOM 0 HB2 ASP A 41 9.778 8.490 -3.874 1.00 0.82 H new ATOM 0 HB3 ASP A 41 9.612 9.959 -2.932 1.00 0.82 H new ATOM 612 N SER A 42 7.179 9.089 -2.312 1.00 0.50 N ATOM 613 CA SER A 42 5.784 9.118 -2.687 1.00 0.53 C ATOM 614 C SER A 42 5.582 8.574 -4.122 1.00 0.51 C ATOM 615 O SER A 42 4.528 8.016 -4.454 1.00 0.48 O ATOM 616 CB SER A 42 5.383 10.553 -2.650 1.00 0.69 C ATOM 617 OG SER A 42 6.437 11.264 -3.356 1.00 1.05 O ATOM 0 H SER A 42 7.579 10.014 -2.157 1.00 0.50 H new ATOM 0 HA SER A 42 5.191 8.499 -2.014 1.00 0.53 H new ATOM 0 HB2 SER A 42 4.416 10.704 -3.131 1.00 0.69 H new ATOM 0 HB3 SER A 42 5.288 10.908 -1.624 1.00 0.69 H new ATOM 622 N LEU A 43 6.627 8.725 -4.946 1.00 0.57 N ATOM 623 CA LEU A 43 6.602 8.352 -6.356 1.00 0.62 C ATOM 624 C LEU A 43 6.306 6.863 -6.499 1.00 0.56 C ATOM 625 O LEU A 43 5.271 6.479 -7.039 1.00 0.58 O ATOM 626 CB LEU A 43 7.965 8.750 -7.003 1.00 0.74 C ATOM 627 CG LEU A 43 8.113 8.693 -8.560 1.00 0.86 C ATOM 628 CD1 LEU A 43 8.093 7.272 -9.114 1.00 1.40 C ATOM 629 CD2 LEU A 43 7.050 9.544 -9.230 1.00 1.19 C ATOM 0 H LEU A 43 7.520 9.114 -4.644 1.00 0.57 H new ATOM 0 HA LEU A 43 5.807 8.884 -6.879 1.00 0.62 H new ATOM 0 HB2 LEU A 43 8.193 9.768 -6.688 1.00 0.74 H new ATOM 0 HB3 LEU A 43 8.733 8.105 -6.576 1.00 0.74 H new ATOM 0 HG LEU A 43 9.097 9.100 -8.792 1.00 0.86 H new ATOM 0 HD11 LEU A 43 8.200 7.303 -10.198 1.00 1.40 H new ATOM 0 HD12 LEU A 43 8.917 6.702 -8.684 1.00 1.40 H new ATOM 0 HD13 LEU A 43 7.148 6.794 -8.856 1.00 1.40 H new ATOM 0 HD21 LEU A 43 7.170 9.491 -10.312 1.00 1.19 H new ATOM 0 HD22 LEU A 43 6.062 9.174 -8.956 1.00 1.19 H new ATOM 0 HD23 LEU A 43 7.153 10.579 -8.904 1.00 1.19 H new ATOM 641 N ALA A 44 7.201 6.035 -5.977 1.00 0.54 N ATOM 642 CA ALA A 44 7.056 4.592 -6.047 1.00 0.54 C ATOM 643 C ALA A 44 5.848 4.129 -5.264 1.00 0.47 C ATOM 644 O ALA A 44 5.245 3.115 -5.590 1.00 0.53 O ATOM 645 CB ALA A 44 8.314 3.906 -5.554 1.00 0.59 C ATOM 0 H ALA A 44 8.044 6.346 -5.495 1.00 0.54 H new ATOM 0 HA ALA A 44 6.902 4.317 -7.090 1.00 0.54 H new ATOM 0 HB1 ALA A 44 8.186 2.825 -5.614 1.00 0.59 H new ATOM 0 HB2 ALA A 44 9.159 4.207 -6.174 1.00 0.59 H new ATOM 0 HB3 ALA A 44 8.503 4.192 -4.519 1.00 0.59 H new ATOM 651 N LEU A 45 5.477 4.900 -4.253 1.00 0.42 N ATOM 652 CA LEU A 45 4.373 4.551 -3.414 1.00 0.38 C ATOM 653 C LEU A 45 3.073 4.685 -4.198 1.00 0.37 C ATOM 654 O LEU A 45 2.176 3.836 -4.062 1.00 0.39 O ATOM 655 CB LEU A 45 4.387 5.403 -2.134 1.00 0.35 C ATOM 656 CG LEU A 45 3.684 4.837 -0.893 1.00 0.37 C ATOM 657 CD1 LEU A 45 4.004 5.687 0.306 1.00 0.38 C ATOM 658 CD2 LEU A 45 2.186 4.784 -1.068 1.00 0.53 C ATOM 0 H LEU A 45 5.937 5.775 -4.004 1.00 0.42 H new ATOM 0 HA LEU A 45 4.457 3.511 -3.099 1.00 0.38 H new ATOM 0 HB2 LEU A 45 5.427 5.597 -1.871 1.00 0.35 H new ATOM 0 HB3 LEU A 45 3.933 6.366 -2.367 1.00 0.35 H new ATOM 0 HG LEU A 45 4.048 3.820 -0.749 1.00 0.37 H new ATOM 0 HD11 LEU A 45 3.502 5.281 1.184 1.00 0.38 H new ATOM 0 HD12 LEU A 45 5.081 5.690 0.472 1.00 0.38 H new ATOM 0 HD13 LEU A 45 3.661 6.707 0.131 1.00 0.38 H new ATOM 0 HD21 LEU A 45 1.729 4.377 -0.166 1.00 0.53 H new ATOM 0 HD22 LEU A 45 1.805 5.789 -1.246 1.00 0.53 H new ATOM 0 HD23 LEU A 45 1.941 4.147 -1.918 1.00 0.53 H new ATOM 670 N MET A 46 2.960 5.717 -5.047 1.00 0.37 N ATOM 671 CA MET A 46 1.764 5.835 -5.872 1.00 0.40 C ATOM 672 C MET A 46 1.563 4.636 -6.787 1.00 0.35 C ATOM 673 O MET A 46 0.416 4.186 -6.986 1.00 0.36 O ATOM 674 CB MET A 46 1.745 7.101 -6.694 1.00 0.52 C ATOM 675 CG MET A 46 1.445 8.333 -5.895 1.00 0.70 C ATOM 676 SD MET A 46 1.021 9.716 -6.958 1.00 0.96 S ATOM 677 CE MET A 46 -0.365 9.023 -7.873 1.00 2.41 C ATOM 0 H MET A 46 3.656 6.452 -5.174 1.00 0.37 H new ATOM 0 HA MET A 46 0.937 5.872 -5.163 1.00 0.40 H new ATOM 0 HB2 MET A 46 2.712 7.222 -7.182 1.00 0.52 H new ATOM 0 HB3 MET A 46 1.000 7.000 -7.483 1.00 0.52 H new ATOM 0 HG2 MET A 46 0.621 8.133 -5.210 1.00 0.70 H new ATOM 0 HG3 MET A 46 2.310 8.593 -5.285 1.00 0.70 H new ATOM 0 HE1 MET A 46 -0.968 9.831 -8.287 1.00 2.41 H new ATOM 0 HE2 MET A 46 0.010 8.398 -8.683 1.00 2.41 H new ATOM 0 HE3 MET A 46 -0.978 8.420 -7.203 1.00 2.41 H new ATOM 687 N GLU A 47 2.653 4.091 -7.322 1.00 0.37 N ATOM 688 CA GLU A 47 2.553 2.948 -8.221 1.00 0.39 C ATOM 689 C GLU A 47 2.028 1.683 -7.498 1.00 0.37 C ATOM 690 O GLU A 47 1.369 0.840 -8.109 1.00 0.43 O ATOM 691 CB GLU A 47 3.862 2.694 -9.015 1.00 0.48 C ATOM 692 CG GLU A 47 4.181 3.819 -10.017 1.00 0.68 C ATOM 693 CD GLU A 47 5.341 3.521 -10.965 1.00 1.41 C ATOM 694 OE1 GLU A 47 5.169 2.658 -11.866 1.00 1.84 O ATOM 695 OE2 GLU A 47 6.386 4.204 -10.911 1.00 2.15 O ATOM 0 H GLU A 47 3.604 4.418 -7.151 1.00 0.37 H new ATOM 0 HA GLU A 47 1.803 3.205 -8.969 1.00 0.39 H new ATOM 0 HB2 GLU A 47 4.692 2.591 -8.315 1.00 0.48 H new ATOM 0 HB3 GLU A 47 3.778 1.749 -9.552 1.00 0.48 H new ATOM 0 HG2 GLU A 47 3.289 4.023 -10.609 1.00 0.68 H new ATOM 0 HG3 GLU A 47 4.409 4.728 -9.461 1.00 0.68 H new ATOM 702 N THR A 48 2.271 1.598 -6.196 1.00 0.36 N ATOM 703 CA THR A 48 1.744 0.511 -5.367 1.00 0.39 C ATOM 704 C THR A 48 0.233 0.710 -5.147 1.00 0.35 C ATOM 705 O THR A 48 -0.552 -0.229 -5.288 1.00 0.40 O ATOM 706 CB THR A 48 2.439 0.533 -4.003 1.00 0.43 C ATOM 707 OG1 THR A 48 3.845 0.528 -4.200 1.00 0.51 O ATOM 708 CG2 THR A 48 2.039 -0.678 -3.171 1.00 0.51 C ATOM 0 H THR A 48 2.836 2.275 -5.683 1.00 0.36 H new ATOM 0 HA THR A 48 1.924 -0.439 -5.869 1.00 0.39 H new ATOM 0 HB THR A 48 2.136 1.433 -3.468 1.00 0.43 H new ATOM 0 HG1 THR A 48 4.077 -0.130 -4.888 1.00 0.51 H new ATOM 0 HG21 THR A 48 2.545 -0.640 -2.207 1.00 0.51 H new ATOM 0 HG22 THR A 48 0.960 -0.672 -3.015 1.00 0.51 H new ATOM 0 HG23 THR A 48 2.325 -1.590 -3.695 1.00 0.51 H new ATOM 716 N ALA A 49 -0.152 1.932 -4.791 1.00 0.31 N ATOM 717 CA ALA A 49 -1.552 2.271 -4.527 1.00 0.32 C ATOM 718 C ALA A 49 -2.426 1.914 -5.730 1.00 0.30 C ATOM 719 O ALA A 49 -3.388 1.135 -5.613 1.00 0.32 O ATOM 720 CB ALA A 49 -1.682 3.746 -4.186 1.00 0.38 C ATOM 0 H ALA A 49 0.493 2.714 -4.677 1.00 0.31 H new ATOM 0 HA ALA A 49 -1.896 1.689 -3.672 1.00 0.32 H new ATOM 0 HB1 ALA A 49 -2.728 3.984 -3.992 1.00 0.38 H new ATOM 0 HB2 ALA A 49 -1.089 3.968 -3.299 1.00 0.38 H new ATOM 0 HB3 ALA A 49 -1.322 4.346 -5.022 1.00 0.38 H new ATOM 726 N ALA A 50 -2.032 2.406 -6.895 1.00 0.29 N ATOM 727 CA ALA A 50 -2.779 2.163 -8.126 1.00 0.31 C ATOM 728 C ALA A 50 -2.709 0.698 -8.541 1.00 0.31 C ATOM 729 O ALA A 50 -3.591 0.200 -9.240 1.00 0.35 O ATOM 730 CB ALA A 50 -2.275 3.056 -9.229 1.00 0.39 C ATOM 0 H ALA A 50 -1.197 2.978 -7.017 1.00 0.29 H new ATOM 0 HA ALA A 50 -3.826 2.400 -7.936 1.00 0.31 H new ATOM 0 HB1 ALA A 50 -2.841 2.864 -10.140 1.00 0.39 H new ATOM 0 HB2 ALA A 50 -2.399 4.099 -8.938 1.00 0.39 H new ATOM 0 HB3 ALA A 50 -1.219 2.853 -9.408 1.00 0.39 H new ATOM 736 N ARG A 51 -1.682 0.002 -8.090 1.00 0.32 N ATOM 737 CA ARG A 51 -1.520 -1.399 -8.383 1.00 0.38 C ATOM 738 C ARG A 51 -2.630 -2.207 -7.717 1.00 0.37 C ATOM 739 O ARG A 51 -3.107 -3.210 -8.270 1.00 0.47 O ATOM 740 CB ARG A 51 -0.149 -1.888 -7.904 1.00 0.49 C ATOM 741 CG ARG A 51 0.191 -3.324 -8.262 1.00 0.97 C ATOM 742 CD ARG A 51 0.351 -3.514 -9.767 1.00 0.98 C ATOM 743 NE ARG A 51 -0.912 -3.358 -10.520 1.00 1.92 N ATOM 744 CZ ARG A 51 -0.999 -3.277 -11.858 1.00 2.31 C ATOM 745 NH1 ARG A 51 0.093 -3.450 -12.612 1.00 2.05 N ATOM 746 NH2 ARG A 51 -2.176 -3.002 -12.437 1.00 3.40 N ATOM 0 H ARG A 51 -0.941 0.397 -7.511 1.00 0.32 H new ATOM 0 HA ARG A 51 -1.582 -1.539 -9.462 1.00 0.38 H new ATOM 0 HB2 ARG A 51 0.617 -1.236 -8.323 1.00 0.49 H new ATOM 0 HB3 ARG A 51 -0.102 -1.780 -6.820 1.00 0.49 H new ATOM 0 HG2 ARG A 51 1.114 -3.614 -7.760 1.00 0.97 H new ATOM 0 HG3 ARG A 51 -0.594 -3.985 -7.894 1.00 0.97 H new ATOM 0 HD2 ARG A 51 1.079 -2.793 -10.141 1.00 0.98 H new ATOM 0 HD3 ARG A 51 0.758 -4.507 -9.958 1.00 0.98 H new ATOM 0 HE ARG A 51 -1.779 -3.308 -9.985 1.00 1.92 H new ATOM 0 HH11 ARG A 51 0.992 -3.644 -12.171 1.00 2.05 H new ATOM 0 HH12 ARG A 51 0.026 -3.388 -13.628 1.00 2.05 H new ATOM 0 HH21 ARG A 51 -3.005 -2.854 -11.862 1.00 3.40 H new ATOM 0 HH22 ARG A 51 -2.243 -2.940 -13.453 1.00 3.40 H new ATOM 760 N LEU A 52 -3.034 -1.763 -6.546 1.00 0.32 N ATOM 761 CA LEU A 52 -4.106 -2.387 -5.820 1.00 0.34 C ATOM 762 C LEU A 52 -5.450 -1.903 -6.328 1.00 0.33 C ATOM 763 O LEU A 52 -6.369 -2.717 -6.543 1.00 0.40 O ATOM 764 CB LEU A 52 -3.972 -2.137 -4.323 1.00 0.35 C ATOM 765 CG LEU A 52 -2.762 -2.776 -3.651 1.00 0.38 C ATOM 766 CD1 LEU A 52 -2.701 -2.382 -2.189 1.00 0.43 C ATOM 767 CD2 LEU A 52 -2.830 -4.292 -3.788 1.00 0.39 C ATOM 0 H LEU A 52 -2.624 -0.957 -6.074 1.00 0.32 H new ATOM 0 HA LEU A 52 -4.044 -3.462 -5.987 1.00 0.34 H new ATOM 0 HB2 LEU A 52 -3.931 -1.061 -4.155 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -4.873 -2.502 -3.830 1.00 0.35 H new ATOM 0 HG LEU A 52 -1.858 -2.418 -4.143 1.00 0.38 H new ATOM 0 HD11 LEU A 52 -1.832 -2.846 -1.723 1.00 0.43 H new ATOM 0 HD12 LEU A 52 -2.621 -1.298 -2.107 1.00 0.43 H new ATOM 0 HD13 LEU A 52 -3.606 -2.718 -1.684 1.00 0.43 H new ATOM 0 HD21 LEU A 52 -1.962 -4.740 -3.305 1.00 0.39 H new ATOM 0 HD22 LEU A 52 -3.740 -4.660 -3.313 1.00 0.39 H new ATOM 0 HD23 LEU A 52 -2.838 -4.562 -4.844 1.00 0.39 H new ATOM 779 N GLU A 53 -5.562 -0.587 -6.552 1.00 0.28 N ATOM 780 CA GLU A 53 -6.800 -0.001 -7.022 1.00 0.29 C ATOM 781 C GLU A 53 -7.236 -0.587 -8.368 1.00 0.31 C ATOM 782 O GLU A 53 -8.412 -0.779 -8.586 1.00 0.35 O ATOM 783 CB GLU A 53 -6.741 1.525 -7.127 1.00 0.29 C ATOM 784 CG GLU A 53 -6.488 2.255 -5.826 1.00 0.35 C ATOM 785 CD GLU A 53 -6.697 3.753 -5.979 1.00 0.41 C ATOM 786 OE1 GLU A 53 -5.809 4.441 -6.558 1.00 0.53 O ATOM 787 OE2 GLU A 53 -7.707 4.271 -5.468 1.00 0.51 O ATOM 0 H GLU A 53 -4.805 0.082 -6.412 1.00 0.28 H new ATOM 0 HA GLU A 53 -7.541 -0.256 -6.264 1.00 0.29 H new ATOM 0 HB2 GLU A 53 -5.956 1.794 -7.834 1.00 0.29 H new ATOM 0 HB3 GLU A 53 -7.682 1.880 -7.546 1.00 0.29 H new ATOM 0 HG2 GLU A 53 -7.156 1.870 -5.056 1.00 0.35 H new ATOM 0 HG3 GLU A 53 -5.469 2.061 -5.491 1.00 0.35 H new ATOM 794 N SER A 54 -6.286 -0.902 -9.231 1.00 0.35 N ATOM 795 CA SER A 54 -6.598 -1.456 -10.537 1.00 0.43 C ATOM 796 C SER A 54 -7.075 -2.913 -10.474 1.00 0.47 C ATOM 797 O SER A 54 -7.857 -3.346 -11.311 1.00 0.61 O ATOM 798 CB SER A 54 -5.404 -1.307 -11.488 1.00 0.49 C ATOM 799 OG SER A 54 -4.189 -1.794 -10.900 1.00 1.16 O ATOM 0 H SER A 54 -5.289 -0.783 -9.050 1.00 0.35 H new ATOM 0 HA SER A 54 -7.435 -0.878 -10.930 1.00 0.43 H new ATOM 0 HB2 SER A 54 -5.605 -1.851 -12.411 1.00 0.49 H new ATOM 0 HB3 SER A 54 -5.282 -0.258 -11.757 1.00 0.49 H new ATOM 0 HG SER A 54 -3.720 -1.055 -10.458 1.00 1.16 H new ATOM 805 N ARG A 55 -6.634 -3.656 -9.476 1.00 0.40 N ATOM 806 CA ARG A 55 -7.019 -5.046 -9.405 1.00 0.46 C ATOM 807 C ARG A 55 -8.380 -5.221 -8.721 1.00 0.47 C ATOM 808 O ARG A 55 -9.199 -6.038 -9.155 1.00 0.57 O ATOM 809 CB ARG A 55 -5.995 -5.899 -8.655 1.00 0.50 C ATOM 810 CG ARG A 55 -6.268 -7.382 -8.848 1.00 0.61 C ATOM 811 CD ARG A 55 -5.783 -8.237 -7.718 1.00 0.75 C ATOM 812 NE ARG A 55 -4.338 -8.162 -7.468 1.00 1.28 N ATOM 813 CZ ARG A 55 -3.769 -8.738 -6.403 1.00 1.65 C ATOM 814 NH1 ARG A 55 -4.488 -9.561 -5.654 1.00 1.46 N ATOM 815 NH2 ARG A 55 -2.492 -8.544 -6.113 1.00 2.65 N ATOM 0 H ARG A 55 -6.026 -3.329 -8.725 1.00 0.40 H new ATOM 0 HA ARG A 55 -7.076 -5.385 -10.439 1.00 0.46 H new ATOM 0 HB2 ARG A 55 -4.992 -5.662 -9.009 1.00 0.50 H new ATOM 0 HB3 ARG A 55 -6.024 -5.656 -7.593 1.00 0.50 H new ATOM 0 HG2 ARG A 55 -7.341 -7.532 -8.970 1.00 0.61 H new ATOM 0 HG3 ARG A 55 -5.793 -7.712 -9.772 1.00 0.61 H new ATOM 0 HD2 ARG A 55 -6.311 -7.948 -6.809 1.00 0.75 H new ATOM 0 HD3 ARG A 55 -6.049 -9.274 -7.925 1.00 0.75 H new ATOM 0 HE ARG A 55 -3.749 -7.654 -8.128 1.00 1.28 H new ATOM 0 HH11 ARG A 55 -5.462 -9.748 -5.892 1.00 1.46 H new ATOM 0 HH12 ARG A 55 -4.068 -10.007 -4.839 1.00 1.46 H new ATOM 0 HH21 ARG A 55 -1.919 -7.944 -6.707 1.00 2.65 H new ATOM 0 HH22 ARG A 55 -2.081 -8.994 -5.295 1.00 2.65 H new ATOM 829 N TYR A 56 -8.593 -4.492 -7.638 1.00 0.42 N ATOM 830 CA TYR A 56 -9.814 -4.644 -6.857 1.00 0.47 C ATOM 831 C TYR A 56 -10.880 -3.595 -7.191 1.00 0.50 C ATOM 832 O TYR A 56 -12.072 -3.830 -6.977 1.00 0.67 O ATOM 833 CB TYR A 56 -9.502 -4.687 -5.342 1.00 0.52 C ATOM 834 CG TYR A 56 -8.754 -5.946 -4.923 1.00 0.53 C ATOM 835 CD1 TYR A 56 -9.441 -7.125 -4.700 1.00 0.62 C ATOM 836 CD2 TYR A 56 -7.368 -5.967 -4.772 1.00 0.59 C ATOM 837 CE1 TYR A 56 -8.791 -8.288 -4.347 1.00 0.70 C ATOM 838 CE2 TYR A 56 -6.704 -7.134 -4.408 1.00 0.65 C ATOM 839 CZ TYR A 56 -7.426 -8.294 -4.199 1.00 0.67 C ATOM 840 OH TYR A 56 -6.774 -9.476 -3.877 1.00 0.79 O ATOM 0 H TYR A 56 -7.942 -3.793 -7.280 1.00 0.42 H new ATOM 0 HA TYR A 56 -10.247 -5.603 -7.141 1.00 0.47 H new ATOM 0 HB2 TYR A 56 -8.909 -3.813 -5.074 1.00 0.52 H new ATOM 0 HB3 TYR A 56 -10.435 -4.623 -4.783 1.00 0.52 H new ATOM 0 HD1 TYR A 56 -10.516 -7.135 -4.805 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -6.801 -5.063 -4.940 1.00 0.59 H new ATOM 0 HE1 TYR A 56 -9.355 -9.195 -4.187 1.00 0.70 H new ATOM 0 HE2 TYR A 56 -5.631 -7.134 -4.289 1.00 0.65 H new ATOM 0 HH TYR A 56 -5.874 -9.274 -3.547 1.00 0.79 H new ATOM 850 N GLY A 57 -10.456 -2.465 -7.729 1.00 0.41 N ATOM 851 CA GLY A 57 -11.389 -1.410 -8.096 1.00 0.45 C ATOM 852 C GLY A 57 -11.822 -0.605 -6.901 1.00 0.46 C ATOM 853 O GLY A 57 -12.987 -0.646 -6.506 1.00 0.61 O ATOM 0 H GLY A 57 -9.477 -2.253 -7.921 1.00 0.41 H new ATOM 0 HA2 GLY A 57 -10.922 -0.751 -8.828 1.00 0.45 H new ATOM 0 HA3 GLY A 57 -12.264 -1.849 -8.575 1.00 0.45 H new ATOM 857 N VAL A 58 -10.893 0.121 -6.311 1.00 0.38 N ATOM 858 CA VAL A 58 -11.216 0.904 -5.145 1.00 0.42 C ATOM 859 C VAL A 58 -11.057 2.396 -5.439 1.00 0.45 C ATOM 860 O VAL A 58 -10.812 2.774 -6.588 1.00 0.51 O ATOM 861 CB VAL A 58 -10.459 0.458 -3.833 1.00 0.42 C ATOM 862 CG1 VAL A 58 -10.455 -1.052 -3.680 1.00 0.59 C ATOM 863 CG2 VAL A 58 -9.051 1.016 -3.698 1.00 0.57 C ATOM 0 H VAL A 58 -9.922 0.182 -6.618 1.00 0.38 H new ATOM 0 HA VAL A 58 -12.265 0.709 -4.924 1.00 0.42 H new ATOM 0 HB VAL A 58 -11.031 0.898 -3.016 1.00 0.42 H new ATOM 0 HG11 VAL A 58 -9.926 -1.324 -2.767 1.00 0.59 H new ATOM 0 HG12 VAL A 58 -11.481 -1.415 -3.626 1.00 0.59 H new ATOM 0 HG13 VAL A 58 -9.955 -1.503 -4.537 1.00 0.59 H new ATOM 0 HG21 VAL A 58 -8.606 0.659 -2.769 1.00 0.57 H new ATOM 0 HG22 VAL A 58 -8.446 0.684 -4.542 1.00 0.57 H new ATOM 0 HG23 VAL A 58 -9.091 2.105 -3.686 1.00 0.57 H new ATOM 873 N SER A 59 -11.215 3.230 -4.436 1.00 0.51 N ATOM 874 CA SER A 59 -11.109 4.646 -4.619 1.00 0.61 C ATOM 875 C SER A 59 -10.468 5.265 -3.387 1.00 0.56 C ATOM 876 O SER A 59 -11.075 5.297 -2.313 1.00 0.63 O ATOM 877 CB SER A 59 -12.511 5.246 -4.880 1.00 0.84 C ATOM 878 OG SER A 59 -12.465 6.634 -5.181 1.00 1.59 O ATOM 0 H SER A 59 -11.419 2.941 -3.479 1.00 0.51 H new ATOM 0 HA SER A 59 -10.482 4.864 -5.483 1.00 0.61 H new ATOM 0 HB2 SER A 59 -12.981 4.714 -5.707 1.00 0.84 H new ATOM 0 HB3 SER A 59 -13.138 5.089 -4.002 1.00 0.84 H new ATOM 0 HG SER A 59 -13.374 6.965 -5.339 1.00 1.59 H new ATOM 884 N ILE A 60 -9.229 5.674 -3.521 1.00 0.50 N ATOM 885 CA ILE A 60 -8.533 6.379 -2.458 1.00 0.48 C ATOM 886 C ILE A 60 -8.741 7.893 -2.644 1.00 0.53 C ATOM 887 O ILE A 60 -8.302 8.456 -3.646 1.00 0.63 O ATOM 888 CB ILE A 60 -7.002 6.065 -2.460 1.00 0.48 C ATOM 889 CG1 ILE A 60 -6.736 4.555 -2.298 1.00 0.64 C ATOM 890 CG2 ILE A 60 -6.290 6.847 -1.356 1.00 0.53 C ATOM 891 CD1 ILE A 60 -7.290 3.963 -1.021 1.00 0.75 C ATOM 0 H ILE A 60 -8.672 5.531 -4.364 1.00 0.50 H new ATOM 0 HA ILE A 60 -8.942 6.047 -1.504 1.00 0.48 H new ATOM 0 HB ILE A 60 -6.604 6.376 -3.426 1.00 0.48 H new ATOM 0 HG12 ILE A 60 -7.169 4.028 -3.148 1.00 0.64 H new ATOM 0 HG13 ILE A 60 -5.660 4.381 -2.330 1.00 0.64 H new ATOM 0 HG21 ILE A 60 -5.225 6.615 -1.374 1.00 0.53 H new ATOM 0 HG22 ILE A 60 -6.431 7.916 -1.518 1.00 0.53 H new ATOM 0 HG23 ILE A 60 -6.706 6.569 -0.387 1.00 0.53 H new ATOM 0 HD11 ILE A 60 -7.060 2.898 -0.984 1.00 0.75 H new ATOM 0 HD12 ILE A 60 -6.839 4.461 -0.163 1.00 0.75 H new ATOM 0 HD13 ILE A 60 -8.371 4.102 -0.994 1.00 0.75 H new ATOM 903 N PRO A 61 -9.435 8.564 -1.701 1.00 0.65 N ATOM 904 CA PRO A 61 -9.663 10.003 -1.785 1.00 0.77 C ATOM 905 C PRO A 61 -8.376 10.789 -1.540 1.00 0.65 C ATOM 906 O PRO A 61 -7.651 10.504 -0.584 1.00 0.57 O ATOM 907 CB PRO A 61 -10.673 10.281 -0.659 1.00 0.97 C ATOM 908 CG PRO A 61 -11.169 8.945 -0.236 1.00 1.08 C ATOM 909 CD PRO A 61 -10.058 7.991 -0.513 1.00 0.83 C ATOM 0 HA PRO A 61 -10.018 10.305 -2.771 1.00 0.77 H new ATOM 0 HB2 PRO A 61 -10.201 10.806 0.171 1.00 0.97 H new ATOM 0 HB3 PRO A 61 -11.490 10.910 -1.011 1.00 0.97 H new ATOM 0 HG2 PRO A 61 -11.431 8.943 0.822 1.00 1.08 H new ATOM 0 HG3 PRO A 61 -12.068 8.669 -0.788 1.00 1.08 H new ATOM 0 HD2 PRO A 61 -9.359 7.929 0.321 1.00 0.83 H new ATOM 0 HD3 PRO A 61 -10.427 6.982 -0.695 1.00 0.83 H new ATOM 917 N ASP A 62 -8.131 11.767 -2.400 1.00 0.74 N ATOM 918 CA ASP A 62 -6.942 12.688 -2.375 1.00 0.73 C ATOM 919 C ASP A 62 -6.590 13.146 -0.951 1.00 0.62 C ATOM 920 O ASP A 62 -5.486 12.906 -0.447 1.00 0.64 O ATOM 921 CB ASP A 62 -7.290 13.900 -3.272 1.00 0.93 C ATOM 922 CG ASP A 62 -6.332 15.083 -3.214 1.00 1.44 C ATOM 923 OD1 ASP A 62 -5.378 15.134 -3.993 1.00 2.07 O ATOM 924 OD2 ASP A 62 -6.617 16.047 -2.456 1.00 1.92 O ATOM 0 H ASP A 62 -8.763 11.971 -3.174 1.00 0.74 H new ATOM 0 HA ASP A 62 -6.061 12.163 -2.745 1.00 0.73 H new ATOM 0 HB2 ASP A 62 -7.346 13.556 -4.305 1.00 0.93 H new ATOM 0 HB3 ASP A 62 -8.285 14.252 -2.999 1.00 0.93 H new ATOM 929 N ASP A 63 -7.575 13.725 -0.302 1.00 0.63 N ATOM 930 CA ASP A 63 -7.454 14.267 1.064 1.00 0.61 C ATOM 931 C ASP A 63 -7.121 13.186 2.105 1.00 0.59 C ATOM 932 O ASP A 63 -6.397 13.427 3.075 1.00 0.64 O ATOM 933 CB ASP A 63 -8.781 14.949 1.416 1.00 0.77 C ATOM 934 CG ASP A 63 -8.872 15.518 2.818 1.00 1.36 C ATOM 935 OD1 ASP A 63 -9.303 14.792 3.741 1.00 2.10 O ATOM 936 OD2 ASP A 63 -8.586 16.718 2.998 1.00 2.00 O ATOM 0 H ASP A 63 -8.506 13.842 -0.702 1.00 0.63 H new ATOM 0 HA ASP A 63 -6.626 14.976 1.086 1.00 0.61 H new ATOM 0 HB2 ASP A 63 -8.955 15.756 0.704 1.00 0.77 H new ATOM 0 HB3 ASP A 63 -9.587 14.227 1.283 1.00 0.77 H new ATOM 941 N VAL A 64 -7.645 12.000 1.902 1.00 0.62 N ATOM 942 CA VAL A 64 -7.469 10.914 2.849 1.00 0.69 C ATOM 943 C VAL A 64 -6.150 10.118 2.614 1.00 0.67 C ATOM 944 O VAL A 64 -5.667 9.404 3.505 1.00 0.78 O ATOM 945 CB VAL A 64 -8.717 9.969 2.878 1.00 0.82 C ATOM 946 CG1 VAL A 64 -8.595 8.887 3.947 1.00 0.98 C ATOM 947 CG2 VAL A 64 -9.977 10.785 3.099 1.00 0.90 C ATOM 0 H VAL A 64 -8.202 11.757 1.083 1.00 0.62 H new ATOM 0 HA VAL A 64 -7.379 11.373 3.833 1.00 0.69 H new ATOM 0 HB VAL A 64 -8.771 9.465 1.913 1.00 0.82 H new ATOM 0 HG11 VAL A 64 -9.484 8.256 3.929 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -7.713 8.278 3.749 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -8.501 9.353 4.928 1.00 0.98 H new ATOM 0 HG21 VAL A 64 -10.842 10.121 3.118 1.00 0.90 H new ATOM 0 HG22 VAL A 64 -9.905 11.315 4.049 1.00 0.90 H new ATOM 0 HG23 VAL A 64 -10.091 11.506 2.289 1.00 0.90 H new ATOM 957 N ALA A 65 -5.555 10.288 1.444 1.00 0.61 N ATOM 958 CA ALA A 65 -4.334 9.566 1.084 1.00 0.67 C ATOM 959 C ALA A 65 -3.153 9.990 1.947 1.00 0.64 C ATOM 960 O ALA A 65 -2.410 9.152 2.463 1.00 0.74 O ATOM 961 CB ALA A 65 -4.028 9.737 -0.404 1.00 0.77 C ATOM 0 H ALA A 65 -5.896 10.922 0.721 1.00 0.61 H new ATOM 0 HA ALA A 65 -4.503 8.507 1.277 1.00 0.67 H new ATOM 0 HB1 ALA A 65 -3.117 9.193 -0.653 1.00 0.77 H new ATOM 0 HB2 ALA A 65 -4.857 9.345 -0.993 1.00 0.77 H new ATOM 0 HB3 ALA A 65 -3.892 10.795 -0.628 1.00 0.77 H new ATOM 967 N GLY A 66 -3.025 11.280 2.173 1.00 0.58 N ATOM 968 CA GLY A 66 -1.926 11.789 2.975 1.00 0.66 C ATOM 969 C GLY A 66 -2.217 11.749 4.471 1.00 0.68 C ATOM 970 O GLY A 66 -1.891 12.686 5.191 1.00 0.86 O ATOM 0 H GLY A 66 -3.661 11.993 1.817 1.00 0.58 H new ATOM 0 HA2 GLY A 66 -1.030 11.204 2.768 1.00 0.66 H new ATOM 0 HA3 GLY A 66 -1.711 12.816 2.679 1.00 0.66 H new ATOM 974 N ARG A 67 -2.841 10.680 4.926 1.00 0.64 N ATOM 975 CA ARG A 67 -3.180 10.544 6.335 1.00 0.79 C ATOM 976 C ARG A 67 -2.551 9.298 6.949 1.00 0.77 C ATOM 977 O ARG A 67 -2.740 9.010 8.126 1.00 0.95 O ATOM 978 CB ARG A 67 -4.702 10.529 6.550 1.00 0.94 C ATOM 979 CG ARG A 67 -5.409 11.786 6.084 1.00 1.12 C ATOM 980 CD ARG A 67 -6.885 11.727 6.422 1.00 1.40 C ATOM 981 NE ARG A 67 -7.597 12.942 6.001 1.00 1.89 N ATOM 982 CZ ARG A 67 -8.308 13.733 6.815 1.00 2.51 C ATOM 983 NH1 ARG A 67 -8.273 13.553 8.128 1.00 2.93 N ATOM 984 NH2 ARG A 67 -9.014 14.728 6.326 1.00 3.22 N ATOM 0 H ARG A 67 -3.125 9.892 4.344 1.00 0.64 H new ATOM 0 HA ARG A 67 -2.769 11.417 6.842 1.00 0.79 H new ATOM 0 HB2 ARG A 67 -5.123 9.673 6.024 1.00 0.94 H new ATOM 0 HB3 ARG A 67 -4.906 10.383 7.611 1.00 0.94 H new ATOM 0 HG2 ARG A 67 -4.958 12.659 6.555 1.00 1.12 H new ATOM 0 HG3 ARG A 67 -5.282 11.903 5.008 1.00 1.12 H new ATOM 0 HD2 ARG A 67 -7.333 10.859 5.938 1.00 1.40 H new ATOM 0 HD3 ARG A 67 -7.005 11.591 7.497 1.00 1.40 H new ATOM 0 HE ARG A 67 -7.546 13.202 5.016 1.00 1.89 H new ATOM 0 HH11 ARG A 67 -7.701 12.808 8.526 1.00 2.93 H new ATOM 0 HH12 ARG A 67 -8.818 14.160 8.741 1.00 2.93 H new ATOM 0 HH21 ARG A 67 -9.023 14.902 5.321 1.00 3.22 H new ATOM 0 HH22 ARG A 67 -9.553 15.327 6.952 1.00 3.22 H new ATOM 998 N VAL A 68 -1.814 8.565 6.141 1.00 0.62 N ATOM 999 CA VAL A 68 -1.158 7.331 6.584 1.00 0.66 C ATOM 1000 C VAL A 68 0.337 7.567 6.823 1.00 0.67 C ATOM 1001 O VAL A 68 0.919 8.457 6.197 1.00 1.00 O ATOM 1002 CB VAL A 68 -1.370 6.148 5.576 1.00 0.68 C ATOM 1003 CG1 VAL A 68 -2.815 5.696 5.578 1.00 0.77 C ATOM 1004 CG2 VAL A 68 -0.970 6.544 4.143 1.00 0.64 C ATOM 0 H VAL A 68 -1.647 8.797 5.162 1.00 0.62 H new ATOM 0 HA VAL A 68 -1.627 7.043 7.525 1.00 0.66 H new ATOM 0 HB VAL A 68 -0.728 5.331 5.905 1.00 0.68 H new ATOM 0 HG11 VAL A 68 -2.940 4.875 4.872 1.00 0.77 H new ATOM 0 HG12 VAL A 68 -3.090 5.360 6.578 1.00 0.77 H new ATOM 0 HG13 VAL A 68 -3.457 6.527 5.285 1.00 0.77 H new ATOM 0 HG21 VAL A 68 -1.131 5.699 3.474 1.00 0.64 H new ATOM 0 HG22 VAL A 68 -1.578 7.387 3.815 1.00 0.64 H new ATOM 0 HG23 VAL A 68 0.083 6.827 4.124 1.00 0.64 H new ATOM 1014 N ASP A 69 0.954 6.801 7.718 1.00 0.54 N ATOM 1015 CA ASP A 69 2.401 6.940 7.975 1.00 0.64 C ATOM 1016 C ASP A 69 3.090 5.571 7.846 1.00 0.50 C ATOM 1017 O ASP A 69 4.246 5.463 7.392 1.00 0.54 O ATOM 1018 CB ASP A 69 2.639 7.531 9.382 1.00 0.99 C ATOM 1019 CG ASP A 69 4.092 7.851 9.678 1.00 1.11 C ATOM 1020 OD1 ASP A 69 4.555 8.946 9.337 1.00 1.37 O ATOM 1021 OD2 ASP A 69 4.820 6.969 10.206 1.00 1.84 O ATOM 0 H ASP A 69 0.490 6.084 8.276 1.00 0.54 H new ATOM 0 HA ASP A 69 2.828 7.620 7.237 1.00 0.64 H new ATOM 0 HB2 ASP A 69 2.048 8.441 9.488 1.00 0.99 H new ATOM 0 HB3 ASP A 69 2.274 6.825 10.128 1.00 0.99 H new ATOM 1026 N THR A 70 2.371 4.524 8.229 1.00 0.43 N ATOM 1027 CA THR A 70 2.874 3.157 8.147 1.00 0.37 C ATOM 1028 C THR A 70 2.002 2.278 7.197 1.00 0.33 C ATOM 1029 O THR A 70 0.793 2.554 7.008 1.00 0.34 O ATOM 1030 CB THR A 70 2.914 2.516 9.550 1.00 0.42 C ATOM 1031 OG1 THR A 70 1.646 2.670 10.197 1.00 0.51 O ATOM 1032 CG2 THR A 70 4.005 3.142 10.400 1.00 0.44 C ATOM 0 H THR A 70 1.425 4.597 8.604 1.00 0.43 H new ATOM 0 HA THR A 70 3.883 3.205 7.737 1.00 0.37 H new ATOM 0 HB THR A 70 3.133 1.455 9.434 1.00 0.42 H new ATOM 0 HG1 THR A 70 1.318 3.583 10.061 1.00 0.51 H new ATOM 0 HG21 THR A 70 4.013 2.674 11.384 1.00 0.44 H new ATOM 0 HG22 THR A 70 4.972 2.993 9.919 1.00 0.44 H new ATOM 0 HG23 THR A 70 3.814 4.210 10.508 1.00 0.44 H new ATOM 1040 N PRO A 71 2.594 1.215 6.577 1.00 0.32 N ATOM 1041 CA PRO A 71 1.887 0.276 5.670 1.00 0.31 C ATOM 1042 C PRO A 71 0.667 -0.388 6.313 1.00 0.29 C ATOM 1043 O PRO A 71 -0.292 -0.740 5.623 1.00 0.33 O ATOM 1044 CB PRO A 71 2.955 -0.779 5.336 1.00 0.34 C ATOM 1045 CG PRO A 71 4.235 -0.060 5.514 1.00 0.38 C ATOM 1046 CD PRO A 71 4.022 0.874 6.669 1.00 0.36 C ATOM 0 HA PRO A 71 1.488 0.797 4.800 1.00 0.31 H new ATOM 0 HB2 PRO A 71 2.886 -1.641 5.999 1.00 0.34 H new ATOM 0 HB3 PRO A 71 2.844 -1.151 4.317 1.00 0.34 H new ATOM 0 HG2 PRO A 71 5.049 -0.755 5.718 1.00 0.38 H new ATOM 0 HG3 PRO A 71 4.504 0.489 4.612 1.00 0.38 H new ATOM 0 HD2 PRO A 71 4.260 0.397 7.620 1.00 0.36 H new ATOM 0 HD3 PRO A 71 4.652 1.760 6.590 1.00 0.36 H new ATOM 1054 N ARG A 72 0.716 -0.552 7.629 1.00 0.30 N ATOM 1055 CA ARG A 72 -0.387 -1.144 8.377 1.00 0.34 C ATOM 1056 C ARG A 72 -1.639 -0.312 8.184 1.00 0.36 C ATOM 1057 O ARG A 72 -2.714 -0.835 7.929 1.00 0.43 O ATOM 1058 CB ARG A 72 -0.045 -1.202 9.868 1.00 0.41 C ATOM 1059 CG ARG A 72 -1.137 -1.797 10.768 1.00 0.54 C ATOM 1060 CD ARG A 72 -0.760 -1.715 12.239 1.00 0.69 C ATOM 1061 NE ARG A 72 -0.580 -0.322 12.681 1.00 0.75 N ATOM 1062 CZ ARG A 72 0.538 0.169 13.248 1.00 0.98 C ATOM 1063 NH1 ARG A 72 1.573 -0.639 13.501 1.00 1.38 N ATOM 1064 NH2 ARG A 72 0.610 1.452 13.569 1.00 1.16 N ATOM 0 H ARG A 72 1.514 -0.281 8.204 1.00 0.30 H new ATOM 0 HA ARG A 72 -0.557 -2.156 8.009 1.00 0.34 H new ATOM 0 HB2 ARG A 72 0.865 -1.788 9.993 1.00 0.41 H new ATOM 0 HB3 ARG A 72 0.177 -0.192 10.213 1.00 0.41 H new ATOM 0 HG2 ARG A 72 -2.074 -1.266 10.602 1.00 0.54 H new ATOM 0 HG3 ARG A 72 -1.308 -2.838 10.494 1.00 0.54 H new ATOM 0 HD2 ARG A 72 -1.536 -2.190 12.840 1.00 0.69 H new ATOM 0 HD3 ARG A 72 0.161 -2.272 12.410 1.00 0.69 H new ATOM 0 HE ARG A 72 -1.362 0.320 12.547 1.00 0.75 H new ATOM 0 HH11 ARG A 72 1.516 -1.630 13.264 1.00 1.38 H new ATOM 0 HH12 ARG A 72 2.419 -0.265 13.931 1.00 1.38 H new ATOM 0 HH21 ARG A 72 -0.182 2.069 13.387 1.00 1.16 H new ATOM 0 HH22 ARG A 72 1.457 1.823 13.999 1.00 1.16 H new ATOM 1078 N GLU A 73 -1.458 0.988 8.266 1.00 0.37 N ATOM 1079 CA GLU A 73 -2.541 1.942 8.149 1.00 0.42 C ATOM 1080 C GLU A 73 -3.018 2.028 6.730 1.00 0.40 C ATOM 1081 O GLU A 73 -4.195 2.160 6.492 1.00 0.44 O ATOM 1082 CB GLU A 73 -2.062 3.301 8.603 1.00 0.50 C ATOM 1083 CG GLU A 73 -1.513 3.283 10.002 1.00 0.63 C ATOM 1084 CD GLU A 73 -0.946 4.589 10.379 1.00 0.74 C ATOM 1085 OE1 GLU A 73 0.109 4.975 9.790 1.00 0.69 O ATOM 1086 OE2 GLU A 73 -1.549 5.255 11.241 1.00 1.33 O ATOM 0 H GLU A 73 -0.545 1.418 8.417 1.00 0.37 H new ATOM 0 HA GLU A 73 -3.369 1.611 8.776 1.00 0.42 H new ATOM 0 HB2 GLU A 73 -1.292 3.658 7.919 1.00 0.50 H new ATOM 0 HB3 GLU A 73 -2.888 4.010 8.550 1.00 0.50 H new ATOM 0 HG2 GLU A 73 -2.305 3.014 10.701 1.00 0.63 H new ATOM 0 HG3 GLU A 73 -0.744 2.515 10.082 1.00 0.63 H new ATOM 1093 N LEU A 74 -2.083 1.956 5.783 1.00 0.40 N ATOM 1094 CA LEU A 74 -2.423 2.015 4.361 1.00 0.43 C ATOM 1095 C LEU A 74 -3.342 0.833 4.041 1.00 0.41 C ATOM 1096 O LEU A 74 -4.398 1.007 3.432 1.00 0.42 O ATOM 1097 CB LEU A 74 -1.128 1.983 3.503 1.00 0.44 C ATOM 1098 CG LEU A 74 -1.207 2.501 2.037 1.00 0.50 C ATOM 1099 CD1 LEU A 74 0.157 2.496 1.380 1.00 1.04 C ATOM 1100 CD2 LEU A 74 -2.174 1.700 1.187 1.00 1.10 C ATOM 0 H LEU A 74 -1.086 1.857 5.974 1.00 0.40 H new ATOM 0 HA LEU A 74 -2.942 2.944 4.126 1.00 0.43 H new ATOM 0 HB2 LEU A 74 -0.369 2.568 4.023 1.00 0.44 H new ATOM 0 HB3 LEU A 74 -0.772 0.953 3.474 1.00 0.44 H new ATOM 0 HG LEU A 74 -1.579 3.524 2.100 1.00 0.50 H new ATOM 0 HD11 LEU A 74 0.070 2.863 0.357 1.00 1.04 H new ATOM 0 HD12 LEU A 74 0.833 3.142 1.940 1.00 1.04 H new ATOM 0 HD13 LEU A 74 0.552 1.480 1.369 1.00 1.04 H new ATOM 0 HD21 LEU A 74 -2.190 2.104 0.175 1.00 1.10 H new ATOM 0 HD22 LEU A 74 -1.855 0.658 1.157 1.00 1.10 H new ATOM 0 HD23 LEU A 74 -3.174 1.761 1.618 1.00 1.10 H new ATOM 1112 N LEU A 75 -2.950 -0.345 4.497 1.00 0.41 N ATOM 1113 CA LEU A 75 -3.724 -1.558 4.276 1.00 0.41 C ATOM 1114 C LEU A 75 -5.099 -1.431 4.946 1.00 0.39 C ATOM 1115 O LEU A 75 -6.153 -1.621 4.298 1.00 0.37 O ATOM 1116 CB LEU A 75 -2.970 -2.761 4.866 1.00 0.46 C ATOM 1117 CG LEU A 75 -3.611 -4.138 4.665 1.00 0.48 C ATOM 1118 CD1 LEU A 75 -3.596 -4.533 3.192 1.00 0.51 C ATOM 1119 CD2 LEU A 75 -2.890 -5.171 5.505 1.00 0.54 C ATOM 0 H LEU A 75 -2.091 -0.489 5.028 1.00 0.41 H new ATOM 0 HA LEU A 75 -3.863 -1.705 3.205 1.00 0.41 H new ATOM 0 HB2 LEU A 75 -1.971 -2.784 4.431 1.00 0.46 H new ATOM 0 HB3 LEU A 75 -2.848 -2.595 5.936 1.00 0.46 H new ATOM 0 HG LEU A 75 -4.651 -4.089 4.987 1.00 0.48 H new ATOM 0 HD11 LEU A 75 -4.056 -5.514 3.074 1.00 0.51 H new ATOM 0 HD12 LEU A 75 -4.155 -3.798 2.612 1.00 0.51 H new ATOM 0 HD13 LEU A 75 -2.567 -4.570 2.836 1.00 0.51 H new ATOM 0 HD21 LEU A 75 -3.352 -6.147 5.357 1.00 0.54 H new ATOM 0 HD22 LEU A 75 -1.843 -5.216 5.207 1.00 0.54 H new ATOM 0 HD23 LEU A 75 -2.956 -4.895 6.557 1.00 0.54 H new ATOM 1131 N ASP A 76 -5.081 -1.068 6.221 1.00 0.44 N ATOM 1132 CA ASP A 76 -6.290 -0.931 7.036 1.00 0.48 C ATOM 1133 C ASP A 76 -7.247 0.118 6.465 1.00 0.40 C ATOM 1134 O ASP A 76 -8.461 -0.097 6.429 1.00 0.44 O ATOM 1135 CB ASP A 76 -5.912 -0.606 8.489 1.00 0.66 C ATOM 1136 CG ASP A 76 -7.098 -0.494 9.414 1.00 1.06 C ATOM 1137 OD1 ASP A 76 -7.840 -1.504 9.572 1.00 1.08 O ATOM 1138 OD2 ASP A 76 -7.270 0.576 10.044 1.00 1.89 O ATOM 0 H ASP A 76 -4.221 -0.857 6.728 1.00 0.44 H new ATOM 0 HA ASP A 76 -6.819 -1.884 7.017 1.00 0.48 H new ATOM 0 HB2 ASP A 76 -5.243 -1.381 8.863 1.00 0.66 H new ATOM 0 HB3 ASP A 76 -5.357 0.332 8.510 1.00 0.66 H new ATOM 1143 N LEU A 77 -6.699 1.218 5.960 1.00 0.37 N ATOM 1144 CA LEU A 77 -7.502 2.280 5.376 1.00 0.38 C ATOM 1145 C LEU A 77 -8.220 1.778 4.113 1.00 0.33 C ATOM 1146 O LEU A 77 -9.392 2.110 3.881 1.00 0.34 O ATOM 1147 CB LEU A 77 -6.628 3.503 5.041 1.00 0.46 C ATOM 1148 CG LEU A 77 -7.365 4.750 4.581 1.00 0.57 C ATOM 1149 CD1 LEU A 77 -8.234 5.281 5.713 1.00 1.37 C ATOM 1150 CD2 LEU A 77 -6.372 5.799 4.105 1.00 1.24 C ATOM 0 H LEU A 77 -5.695 1.396 5.945 1.00 0.37 H new ATOM 0 HA LEU A 77 -8.251 2.582 6.108 1.00 0.38 H new ATOM 0 HB2 LEU A 77 -6.042 3.758 5.924 1.00 0.46 H new ATOM 0 HB3 LEU A 77 -5.922 3.216 4.262 1.00 0.46 H new ATOM 0 HG LEU A 77 -8.014 4.500 3.742 1.00 0.57 H new ATOM 0 HD11 LEU A 77 -8.761 6.175 5.379 1.00 1.37 H new ATOM 0 HD12 LEU A 77 -8.959 4.520 6.003 1.00 1.37 H new ATOM 0 HD13 LEU A 77 -7.606 5.528 6.569 1.00 1.37 H new ATOM 0 HD21 LEU A 77 -6.911 6.688 3.778 1.00 1.24 H new ATOM 0 HD22 LEU A 77 -5.701 6.062 4.922 1.00 1.24 H new ATOM 0 HD23 LEU A 77 -5.792 5.400 3.273 1.00 1.24 H new ATOM 1162 N ILE A 78 -7.530 0.956 3.322 1.00 0.31 N ATOM 1163 CA ILE A 78 -8.132 0.407 2.109 1.00 0.32 C ATOM 1164 C ILE A 78 -9.196 -0.605 2.498 1.00 0.29 C ATOM 1165 O ILE A 78 -10.282 -0.635 1.910 1.00 0.33 O ATOM 1166 CB ILE A 78 -7.082 -0.234 1.141 1.00 0.39 C ATOM 1167 CG1 ILE A 78 -6.143 0.854 0.584 1.00 0.53 C ATOM 1168 CG2 ILE A 78 -7.784 -0.995 0.000 1.00 0.44 C ATOM 1169 CD1 ILE A 78 -5.169 0.384 -0.492 1.00 0.63 C ATOM 0 H ILE A 78 -6.570 0.660 3.496 1.00 0.31 H new ATOM 0 HA ILE A 78 -8.583 1.232 1.558 1.00 0.32 H new ATOM 0 HB ILE A 78 -6.484 -0.953 1.700 1.00 0.39 H new ATOM 0 HG12 ILE A 78 -6.751 1.660 0.174 1.00 0.53 H new ATOM 0 HG13 ILE A 78 -5.571 1.275 1.411 1.00 0.53 H new ATOM 0 HG21 ILE A 78 -7.035 -1.432 -0.660 1.00 0.44 H new ATOM 0 HG22 ILE A 78 -8.405 -1.787 0.419 1.00 0.44 H new ATOM 0 HG23 ILE A 78 -8.409 -0.305 -0.567 1.00 0.44 H new ATOM 0 HD11 ILE A 78 -4.554 1.223 -0.818 1.00 0.63 H new ATOM 0 HD12 ILE A 78 -4.529 -0.399 -0.086 1.00 0.63 H new ATOM 0 HD13 ILE A 78 -5.727 -0.008 -1.342 1.00 0.63 H new ATOM 1181 N ASN A 79 -8.907 -1.396 3.518 1.00 0.30 N ATOM 1182 CA ASN A 79 -9.871 -2.367 4.035 1.00 0.33 C ATOM 1183 C ASN A 79 -11.140 -1.652 4.494 1.00 0.37 C ATOM 1184 O ASN A 79 -12.254 -2.102 4.219 1.00 0.46 O ATOM 1185 CB ASN A 79 -9.305 -3.190 5.200 1.00 0.42 C ATOM 1186 CG ASN A 79 -8.140 -4.111 4.847 1.00 0.53 C ATOM 1187 OD1 ASN A 79 -7.292 -4.397 5.696 1.00 1.21 O ATOM 1188 ND2 ASN A 79 -8.088 -4.594 3.619 1.00 0.55 N ATOM 0 H ASN A 79 -8.013 -1.389 4.008 1.00 0.30 H new ATOM 0 HA ASN A 79 -10.098 -3.054 3.220 1.00 0.33 H new ATOM 0 HB2 ASN A 79 -8.980 -2.504 5.982 1.00 0.42 H new ATOM 0 HB3 ASN A 79 -10.109 -3.794 5.620 1.00 0.42 H new ATOM 0 HD21 ASN A 79 -7.331 -5.223 3.350 1.00 0.55 H new ATOM 0 HD22 ASN A 79 -8.805 -4.338 2.940 1.00 0.55 H new ATOM 1195 N GLY A 80 -10.958 -0.533 5.167 1.00 0.37 N ATOM 1196 CA GLY A 80 -12.071 0.277 5.611 1.00 0.46 C ATOM 1197 C GLY A 80 -12.857 0.864 4.453 1.00 0.47 C ATOM 1198 O GLY A 80 -14.093 0.887 4.482 1.00 0.57 O ATOM 0 H GLY A 80 -10.041 -0.163 5.419 1.00 0.37 H new ATOM 0 HA2 GLY A 80 -12.735 -0.329 6.227 1.00 0.46 H new ATOM 0 HA3 GLY A 80 -11.700 1.085 6.242 1.00 0.46 H new ATOM 1202 N ALA A 81 -12.153 1.315 3.409 1.00 0.43 N ATOM 1203 CA ALA A 81 -12.797 1.893 2.256 1.00 0.49 C ATOM 1204 C ALA A 81 -13.585 0.835 1.488 1.00 0.54 C ATOM 1205 O ALA A 81 -14.617 1.133 0.892 1.00 0.68 O ATOM 1206 CB ALA A 81 -11.782 2.592 1.368 1.00 0.49 C ATOM 0 H ALA A 81 -11.135 1.284 3.352 1.00 0.43 H new ATOM 0 HA ALA A 81 -13.508 2.645 2.598 1.00 0.49 H new ATOM 0 HB1 ALA A 81 -12.289 3.021 0.504 1.00 0.49 H new ATOM 0 HB2 ALA A 81 -11.291 3.385 1.931 1.00 0.49 H new ATOM 0 HB3 ALA A 81 -11.037 1.872 1.031 1.00 0.49 H new ATOM 1212 N LEU A 82 -13.093 -0.397 1.525 1.00 0.48 N ATOM 1213 CA LEU A 82 -13.783 -1.549 0.948 1.00 0.57 C ATOM 1214 C LEU A 82 -15.137 -1.746 1.622 1.00 0.70 C ATOM 1215 O LEU A 82 -16.137 -1.960 0.958 1.00 0.87 O ATOM 1216 CB LEU A 82 -12.939 -2.833 1.098 1.00 0.54 C ATOM 1217 CG LEU A 82 -11.637 -2.897 0.291 1.00 0.55 C ATOM 1218 CD1 LEU A 82 -10.868 -4.153 0.641 1.00 0.61 C ATOM 1219 CD2 LEU A 82 -11.942 -2.884 -1.193 1.00 0.63 C ATOM 0 H LEU A 82 -12.199 -0.629 1.958 1.00 0.48 H new ATOM 0 HA LEU A 82 -13.932 -1.353 -0.114 1.00 0.57 H new ATOM 0 HB2 LEU A 82 -12.693 -2.957 2.152 1.00 0.54 H new ATOM 0 HB3 LEU A 82 -13.559 -3.683 0.813 1.00 0.54 H new ATOM 0 HG LEU A 82 -11.031 -2.026 0.539 1.00 0.55 H new ATOM 0 HD11 LEU A 82 -9.945 -4.188 0.062 1.00 0.61 H new ATOM 0 HD12 LEU A 82 -10.629 -4.149 1.704 1.00 0.61 H new ATOM 0 HD13 LEU A 82 -11.475 -5.028 0.409 1.00 0.61 H new ATOM 0 HD21 LEU A 82 -11.010 -2.930 -1.756 1.00 0.63 H new ATOM 0 HD22 LEU A 82 -12.561 -3.745 -1.445 1.00 0.63 H new ATOM 0 HD23 LEU A 82 -12.475 -1.968 -1.447 1.00 0.63 H new ATOM 1231 N ALA A 83 -15.157 -1.628 2.942 1.00 0.69 N ATOM 1232 CA ALA A 83 -16.377 -1.805 3.728 1.00 0.87 C ATOM 1233 C ALA A 83 -17.381 -0.696 3.455 1.00 1.01 C ATOM 1234 O ALA A 83 -18.590 -0.919 3.517 1.00 1.25 O ATOM 1235 CB ALA A 83 -16.054 -1.892 5.219 1.00 0.90 C ATOM 0 H ALA A 83 -14.332 -1.408 3.500 1.00 0.69 H new ATOM 0 HA ALA A 83 -16.834 -2.746 3.421 1.00 0.87 H new ATOM 0 HB1 ALA A 83 -16.977 -2.024 5.784 1.00 0.90 H new ATOM 0 HB2 ALA A 83 -15.394 -2.740 5.399 1.00 0.90 H new ATOM 0 HB3 ALA A 83 -15.561 -0.974 5.539 1.00 0.90 H new ATOM 1241 N GLU A 84 -16.878 0.501 3.144 1.00 0.95 N ATOM 1242 CA GLU A 84 -17.749 1.618 2.823 1.00 1.11 C ATOM 1243 C GLU A 84 -18.290 1.525 1.397 1.00 1.18 C ATOM 1244 O GLU A 84 -19.234 2.237 1.034 1.00 1.36 O ATOM 1245 CB GLU A 84 -17.061 2.974 3.068 1.00 1.15 C ATOM 1246 CG GLU A 84 -16.841 3.283 4.547 1.00 1.57 C ATOM 1247 CD GLU A 84 -16.172 4.619 4.799 1.00 1.76 C ATOM 1248 OE1 GLU A 84 -16.391 5.566 4.005 1.00 1.86 O ATOM 1249 OE2 GLU A 84 -15.381 4.746 5.765 1.00 2.49 O ATOM 0 H GLU A 84 -15.881 0.714 3.110 1.00 0.95 H new ATOM 0 HA GLU A 84 -18.599 1.556 3.502 1.00 1.11 H new ATOM 0 HB2 GLU A 84 -16.099 2.983 2.555 1.00 1.15 H new ATOM 0 HB3 GLU A 84 -17.666 3.765 2.625 1.00 1.15 H new ATOM 0 HG2 GLU A 84 -17.803 3.266 5.059 1.00 1.57 H new ATOM 0 HG3 GLU A 84 -16.232 2.493 4.987 1.00 1.57 H new ATOM 1256 N ALA A 85 -17.690 0.672 0.596 1.00 1.15 N ATOM 1257 CA ALA A 85 -18.148 0.453 -0.763 1.00 1.34 C ATOM 1258 C ALA A 85 -19.161 -0.696 -0.788 1.00 1.47 C ATOM 1259 O ALA A 85 -20.292 -0.523 -1.285 1.00 1.86 O ATOM 1260 CB ALA A 85 -16.971 0.164 -1.693 1.00 1.37 C ATOM 0 H ALA A 85 -16.879 0.114 0.862 1.00 1.15 H new ATOM 0 HA ALA A 85 -18.636 1.359 -1.121 1.00 1.34 H new ATOM 0 HB1 ALA A 85 -17.339 0.003 -2.706 1.00 1.37 H new ATOM 0 HB2 ALA A 85 -16.285 1.011 -1.686 1.00 1.37 H new ATOM 0 HB3 ALA A 85 -16.448 -0.729 -1.351 1.00 1.37 H new ATOM 1266 N ALA A 86 -18.755 -1.831 -0.182 1.00 1.53 N ATOM 1267 CA ALA A 86 -19.540 -3.080 -0.062 1.00 1.70 C ATOM 1268 C ALA A 86 -19.534 -3.920 -1.338 1.00 2.36 C ATOM 1269 O ALA A 86 -20.197 -3.551 -2.326 1.00 2.86 O ATOM 1270 CB ALA A 86 -20.956 -2.878 0.486 1.00 2.39 C ATOM 1271 OXT ALA A 86 -18.900 -4.991 -1.328 1.00 3.03 O ATOM 0 H ALA A 86 -17.836 -1.907 0.254 1.00 1.53 H new ATOM 0 HA ALA A 86 -19.011 -3.658 0.696 1.00 1.70 H new ATOM 0 HB1 ALA A 86 -21.465 -3.840 0.543 1.00 2.39 H new ATOM 0 HB2 ALA A 86 -20.901 -2.437 1.481 1.00 2.39 H new ATOM 0 HB3 ALA A 86 -21.511 -2.213 -0.176 1.00 2.39 H new TER 1277 ALA A 86 HETATM 1278 P24 SXR A 101 6.233 12.704 -3.785 1.00 1.19 P HETATM 1279 O26 SXR A 101 7.480 13.106 -4.613 1.00 1.72 O HETATM 1280 O23 SXR A 101 5.901 13.519 -2.549 1.00 1.83 O HETATM 1281 O27 SXR A 101 4.998 12.704 -4.740 1.00 1.31 O HETATM 1282 C28 SXR A 101 4.951 11.796 -5.921 1.00 1.24 C HETATM 1283 C29 SXR A 101 4.019 12.411 -6.969 1.00 1.82 C HETATM 1284 C30 SXR A 101 3.918 11.424 -8.107 1.00 2.42 C HETATM 1285 C31 SXR A 101 2.630 12.636 -6.348 1.00 1.85 C HETATM 1286 C32 SXR A 101 4.657 13.799 -7.511 1.00 2.74 C HETATM 1287 O33 SXR A 101 4.974 14.681 -6.420 1.00 3.00 O HETATM 1288 C34 SXR A 101 3.704 14.520 -8.479 1.00 3.44 C HETATM 1289 O35 SXR A 101 2.676 15.077 -8.073 1.00 3.88 O HETATM 1290 N36 SXR A 101 4.061 14.555 -9.740 1.00 3.90 N HETATM 1291 C37 SXR A 101 3.268 15.211 -10.785 1.00 4.60 C HETATM 1292 C38 SXR A 101 2.683 14.230 -11.801 1.00 4.73 C HETATM 1293 C39 SXR A 101 1.609 13.257 -11.232 1.00 4.02 C HETATM 1294 O40 SXR A 101 1.194 12.315 -11.915 1.00 4.42 O HETATM 1295 N41 SXR A 101 1.194 13.485 -9.972 1.00 3.33 N HETATM 1296 C42 SXR A 101 0.213 12.666 -9.250 1.00 2.88 C HETATM 1297 C43 SXR A 101 -1.006 13.475 -8.800 1.00 2.85 C HETATM 1298 S1 SXR A 101 -2.272 12.392 -8.281 1.00 3.15 S HETATM 1299 C11 SXR A 101 -0.677 8.778 -1.450 1.00 2.09 C HETATM 1300 C10 SXR A 101 -0.010 7.831 -0.676 1.00 2.05 C HETATM 1301 C9 SXR A 101 1.205 8.150 -0.084 1.00 1.91 C HETATM 1302 C8 SXR A 101 1.745 9.413 -0.267 1.00 2.19 C HETATM 1303 C7 SXR A 101 1.072 10.359 -1.048 1.00 2.18 C HETATM 1304 C6 SXR A 101 -0.142 10.053 -1.643 1.00 1.95 C HETATM 1305 C5 SXR A 101 -0.847 11.068 -2.469 1.00 2.57 C HETATM 1306 C4 SXR A 101 -1.045 10.626 -3.894 1.00 2.29 C HETATM 1307 C3 SXR A 101 -2.394 10.995 -4.452 1.00 2.88 C HETATM 1308 O3 SXR A 101 -3.336 11.184 -3.702 1.00 3.69 O HETATM 1309 C2 SXR A 101 -2.592 11.101 -5.936 1.00 2.88 C HETATM 1310 C1 SXR A 101 -2.002 12.353 -6.569 1.00 2.84 C