USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 651 hydrogens (22 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 Single : A 1 MET CE :methyl 164:sc= -0.0811 (180deg=-0.457) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -67:sc= 1.15 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 92:sc= 2.12 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -14:sc= 1.26 USER MOD Single : A 40 TYR OH : rot -133:sc= -1.57! USER MOD Single : A 46 MET CE :methyl -116:sc= 0 (180deg=-3.51!) USER MOD Single : A 48 THR OG1 : rot 65:sc= -0.186 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot -101:sc= 1.28 USER MOD Single : A 59 SER OG : rot 180:sc= -0.125 USER MOD Single : A 70 THR OG1 : rot -51:sc= 0.606 USER MOD Single : A 79 ASN : amide:sc= -0.465 X(o=-0.46,f=-0.11) USER MOD Single : A 87 SXM O33 : rot 160:sc= 0.0506 USER MOD Single : A 87 SXM O3B : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -21.325 -8.512 1.046 1.00 5.03 N ATOM 2 CA MET A 1 -19.873 -8.493 1.073 1.00 4.76 C ATOM 3 C MET A 1 -19.386 -7.151 0.569 1.00 3.89 C ATOM 4 O MET A 1 -19.703 -6.741 -0.564 1.00 4.03 O ATOM 5 CB MET A 1 -19.289 -9.632 0.219 1.00 5.45 C ATOM 6 CG MET A 1 -17.765 -9.729 0.265 1.00 5.99 C ATOM 7 SD MET A 1 -17.103 -11.093 -0.728 1.00 6.77 S ATOM 8 CE MET A 1 -17.633 -10.618 -2.376 1.00 7.41 C ATOM 0 H1 MET A 1 -21.667 -9.432 1.391 1.00 5.03 H new ATOM 0 H2 MET A 1 -21.693 -7.755 1.656 1.00 5.03 H new ATOM 0 H3 MET A 1 -21.656 -8.363 0.071 1.00 5.03 H new ATOM 0 HA MET A 1 -19.535 -8.644 2.098 1.00 4.76 H new ATOM 0 HB2 MET A 1 -19.713 -10.578 0.556 1.00 5.45 H new ATOM 0 HB3 MET A 1 -19.602 -9.493 -0.816 1.00 5.45 H new ATOM 0 HG2 MET A 1 -17.337 -8.791 -0.088 1.00 5.99 H new ATOM 0 HG3 MET A 1 -17.447 -9.855 1.300 1.00 5.99 H new ATOM 0 HE1 MET A 1 -17.073 -11.188 -3.117 1.00 7.41 H new ATOM 0 HE2 MET A 1 -18.698 -10.823 -2.489 1.00 7.41 H new ATOM 0 HE3 MET A 1 -17.451 -9.554 -2.524 1.00 7.41 H new ATOM 20 N ALA A 2 -18.662 -6.454 1.403 1.00 3.31 N ATOM 21 CA ALA A 2 -18.103 -5.169 1.057 1.00 2.65 C ATOM 22 C ALA A 2 -16.873 -5.360 0.187 1.00 1.95 C ATOM 23 O ALA A 2 -16.360 -6.473 0.064 1.00 2.26 O ATOM 24 CB ALA A 2 -17.751 -4.397 2.316 1.00 3.04 C ATOM 0 H ALA A 2 -18.440 -6.762 2.350 1.00 3.31 H new ATOM 0 HA ALA A 2 -18.842 -4.596 0.497 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -17.330 -3.429 2.044 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -18.650 -4.246 2.914 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -17.020 -4.960 2.896 1.00 3.04 H new ATOM 30 N THR A 3 -16.418 -4.302 -0.404 1.00 1.57 N ATOM 31 CA THR A 3 -15.265 -4.332 -1.250 1.00 1.53 C ATOM 32 C THR A 3 -14.076 -3.781 -0.480 1.00 1.16 C ATOM 33 O THR A 3 -14.024 -2.591 -0.178 1.00 1.58 O ATOM 34 CB THR A 3 -15.527 -3.462 -2.470 1.00 2.24 C ATOM 35 OG1 THR A 3 -16.741 -3.896 -3.111 1.00 2.68 O ATOM 36 CG2 THR A 3 -14.369 -3.525 -3.462 1.00 3.11 C ATOM 0 H THR A 3 -16.842 -3.379 -0.312 1.00 1.57 H new ATOM 0 HA THR A 3 -15.055 -5.354 -1.567 1.00 1.53 H new ATOM 0 HB THR A 3 -15.626 -2.428 -2.139 1.00 2.24 H new ATOM 0 HG1 THR A 3 -16.914 -3.337 -3.897 1.00 2.68 H new ATOM 0 HG21 THR A 3 -14.591 -2.892 -4.321 1.00 3.11 H new ATOM 0 HG22 THR A 3 -13.457 -3.175 -2.979 1.00 3.11 H new ATOM 0 HG23 THR A 3 -14.231 -4.553 -3.796 1.00 3.11 H new ATOM 44 N LEU A 4 -13.181 -4.657 -0.098 1.00 1.02 N ATOM 45 CA LEU A 4 -11.981 -4.292 0.624 1.00 0.75 C ATOM 46 C LEU A 4 -10.818 -5.035 0.036 1.00 0.71 C ATOM 47 O LEU A 4 -11.004 -5.972 -0.740 1.00 0.97 O ATOM 48 CB LEU A 4 -12.095 -4.597 2.128 1.00 0.70 C ATOM 49 CG LEU A 4 -13.134 -3.797 2.907 1.00 0.76 C ATOM 50 CD1 LEU A 4 -13.177 -4.244 4.355 1.00 1.20 C ATOM 51 CD2 LEU A 4 -12.849 -2.302 2.826 1.00 1.38 C ATOM 0 H LEU A 4 -13.263 -5.657 -0.280 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.835 -3.216 0.526 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -12.322 -5.657 2.245 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -11.120 -4.427 2.586 1.00 0.70 H new ATOM 0 HG LEU A 4 -14.107 -3.984 2.454 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.924 -3.661 4.894 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -13.438 -5.301 4.402 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -12.199 -4.091 4.812 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.605 -1.756 3.390 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -11.864 -2.096 3.246 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -12.873 -1.983 1.784 1.00 1.38 H new ATOM 63 N LEU A 5 -9.634 -4.642 0.381 1.00 0.58 N ATOM 64 CA LEU A 5 -8.483 -5.290 -0.156 1.00 0.50 C ATOM 65 C LEU A 5 -8.005 -6.362 0.768 1.00 0.43 C ATOM 66 O LEU A 5 -8.082 -6.227 1.988 1.00 0.50 O ATOM 67 CB LEU A 5 -7.364 -4.299 -0.484 1.00 0.47 C ATOM 68 CG LEU A 5 -7.692 -3.263 -1.548 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.452 -2.479 -1.936 1.00 0.72 C ATOM 70 CD2 LEU A 5 -8.324 -3.924 -2.755 1.00 0.97 C ATOM 0 H LEU A 5 -9.440 -3.879 1.029 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.777 -5.754 -1.098 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -7.086 -3.777 0.432 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.489 -4.862 -0.809 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.413 -2.558 -1.134 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.710 -1.744 -2.698 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.055 -1.968 -1.059 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.699 -3.161 -2.330 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -8.552 -3.168 -3.506 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -7.632 -4.654 -3.174 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -9.244 -4.426 -2.455 1.00 0.97 H new ATOM 82 N THR A 6 -7.557 -7.428 0.193 1.00 0.40 N ATOM 83 CA THR A 6 -7.049 -8.529 0.935 1.00 0.44 C ATOM 84 C THR A 6 -5.565 -8.328 1.194 1.00 0.46 C ATOM 85 O THR A 6 -4.993 -7.298 0.799 1.00 0.49 O ATOM 86 CB THR A 6 -7.281 -9.861 0.182 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.722 -9.768 -1.154 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.768 -10.179 0.090 1.00 0.56 C ATOM 0 H THR A 6 -7.534 -7.559 -0.818 1.00 0.40 H new ATOM 0 HA THR A 6 -7.581 -8.581 1.885 1.00 0.44 H new ATOM 0 HB THR A 6 -6.788 -10.661 0.734 1.00 0.54 H new ATOM 0 HG1 THR A 6 -7.237 -9.120 -1.680 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.907 -11.119 -0.443 1.00 0.56 H new ATOM 0 HG22 THR A 6 -9.184 -10.266 1.094 1.00 0.56 H new ATOM 0 HG23 THR A 6 -9.279 -9.379 -0.446 1.00 0.56 H new ATOM 96 N THR A 7 -4.935 -9.308 1.777 1.00 0.49 N ATOM 97 CA THR A 7 -3.532 -9.245 2.042 1.00 0.51 C ATOM 98 C THR A 7 -2.778 -9.364 0.701 1.00 0.46 C ATOM 99 O THR A 7 -1.803 -8.655 0.454 1.00 0.47 O ATOM 100 CB THR A 7 -3.145 -10.380 3.012 1.00 0.64 C ATOM 101 OG1 THR A 7 -4.041 -10.339 4.145 1.00 1.09 O ATOM 102 CG2 THR A 7 -1.714 -10.216 3.508 1.00 0.92 C ATOM 0 H THR A 7 -5.383 -10.172 2.081 1.00 0.49 H new ATOM 0 HA THR A 7 -3.265 -8.299 2.512 1.00 0.51 H new ATOM 0 HB THR A 7 -3.220 -11.332 2.487 1.00 0.64 H new ATOM 0 HG1 THR A 7 -3.809 -11.056 4.771 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.470 -11.031 4.190 1.00 0.92 H new ATOM 0 HG22 THR A 7 -1.030 -10.236 2.659 1.00 0.92 H new ATOM 0 HG23 THR A 7 -1.617 -9.264 4.030 1.00 0.92 H new ATOM 110 N ASP A 8 -3.299 -10.224 -0.181 1.00 0.51 N ATOM 111 CA ASP A 8 -2.723 -10.438 -1.521 1.00 0.54 C ATOM 112 C ASP A 8 -2.774 -9.191 -2.367 1.00 0.50 C ATOM 113 O ASP A 8 -1.825 -8.912 -3.104 1.00 0.52 O ATOM 114 CB ASP A 8 -3.410 -11.579 -2.279 1.00 0.69 C ATOM 115 CG ASP A 8 -3.074 -12.937 -1.744 1.00 1.24 C ATOM 116 OD1 ASP A 8 -2.046 -13.514 -2.139 1.00 1.37 O ATOM 117 OD2 ASP A 8 -3.830 -13.467 -0.906 1.00 2.13 O ATOM 0 H ASP A 8 -4.126 -10.790 0.008 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.682 -10.710 -1.346 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -4.490 -11.436 -2.234 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -3.125 -11.530 -3.330 1.00 0.69 H new ATOM 122 N ASP A 9 -3.873 -8.431 -2.249 1.00 0.50 N ATOM 123 CA ASP A 9 -4.052 -7.188 -3.027 1.00 0.55 C ATOM 124 C ASP A 9 -2.922 -6.242 -2.779 1.00 0.47 C ATOM 125 O ASP A 9 -2.273 -5.776 -3.721 1.00 0.49 O ATOM 126 CB ASP A 9 -5.381 -6.468 -2.729 1.00 0.69 C ATOM 127 CG ASP A 9 -6.594 -7.178 -3.262 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.738 -7.300 -4.498 1.00 1.24 O ATOM 129 OD2 ASP A 9 -7.435 -7.610 -2.469 1.00 1.94 O ATOM 0 H ASP A 9 -4.650 -8.651 -1.626 1.00 0.50 H new ATOM 0 HA ASP A 9 -4.069 -7.494 -4.073 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.485 -6.352 -1.650 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.343 -5.466 -3.155 1.00 0.69 H new ATOM 134 N LEU A 10 -2.669 -5.969 -1.510 1.00 0.43 N ATOM 135 CA LEU A 10 -1.580 -5.105 -1.139 1.00 0.41 C ATOM 136 C LEU A 10 -0.269 -5.721 -1.518 1.00 0.37 C ATOM 137 O LEU A 10 0.511 -5.100 -2.198 1.00 0.42 O ATOM 138 CB LEU A 10 -1.569 -4.759 0.361 1.00 0.44 C ATOM 139 CG LEU A 10 -2.556 -3.696 0.858 1.00 0.57 C ATOM 140 CD1 LEU A 10 -3.992 -4.146 0.723 1.00 0.83 C ATOM 141 CD2 LEU A 10 -2.240 -3.320 2.293 1.00 0.79 C ATOM 0 H LEU A 10 -3.207 -6.337 -0.725 1.00 0.43 H new ATOM 0 HA LEU A 10 -1.729 -4.174 -1.687 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -1.758 -5.677 0.918 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -0.563 -4.429 0.621 1.00 0.44 H new ATOM 0 HG LEU A 10 -2.439 -2.815 0.227 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -4.655 -3.361 1.087 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -4.212 -4.350 -0.325 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -4.146 -5.052 1.309 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -2.947 -2.564 2.635 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.318 -4.204 2.926 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.227 -2.921 2.350 1.00 0.79 H new ATOM 153 N ARG A 11 -0.083 -6.980 -1.134 1.00 0.36 N ATOM 154 CA ARG A 11 1.175 -7.687 -1.319 1.00 0.37 C ATOM 155 C ARG A 11 1.649 -7.695 -2.772 1.00 0.37 C ATOM 156 O ARG A 11 2.739 -7.254 -3.037 1.00 0.37 O ATOM 157 CB ARG A 11 1.096 -9.097 -0.732 1.00 0.40 C ATOM 158 CG ARG A 11 2.415 -9.851 -0.702 1.00 0.50 C ATOM 159 CD ARG A 11 2.305 -11.114 0.143 1.00 0.59 C ATOM 160 NE ARG A 11 1.233 -12.008 -0.313 1.00 0.96 N ATOM 161 CZ ARG A 11 0.605 -12.917 0.458 1.00 1.40 C ATOM 162 NH1 ARG A 11 0.961 -13.093 1.741 1.00 1.74 N ATOM 163 NH2 ARG A 11 -0.382 -13.638 -0.045 1.00 2.00 N ATOM 0 H ARG A 11 -0.807 -7.540 -0.683 1.00 0.36 H new ATOM 0 HA ARG A 11 1.935 -7.134 -0.768 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.709 -9.031 0.285 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.376 -9.676 -1.310 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.711 -10.114 -1.718 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.197 -9.207 -0.299 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.255 -11.648 0.116 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.125 -10.837 1.182 1.00 0.59 H new ATOM 0 HE ARG A 11 0.942 -11.935 -1.288 1.00 0.96 H new ATOM 0 HH11 ARG A 11 1.715 -12.535 2.142 1.00 1.74 H new ATOM 0 HH12 ARG A 11 0.478 -13.785 2.314 1.00 1.74 H new ATOM 0 HH21 ARG A 11 -0.667 -13.506 -1.015 1.00 2.00 H new ATOM 0 HH22 ARG A 11 -0.859 -14.327 0.537 1.00 2.00 H new ATOM 177 N ARG A 12 0.814 -8.130 -3.708 1.00 0.39 N ATOM 178 CA ARG A 12 1.205 -8.192 -5.104 1.00 0.42 C ATOM 179 C ARG A 12 1.597 -6.813 -5.669 1.00 0.42 C ATOM 180 O ARG A 12 2.648 -6.680 -6.314 1.00 0.49 O ATOM 181 CB ARG A 12 0.099 -8.877 -5.912 1.00 0.52 C ATOM 182 CG ARG A 12 0.177 -8.739 -7.421 1.00 1.15 C ATOM 183 CD ARG A 12 1.520 -9.172 -8.039 1.00 1.30 C ATOM 184 NE ARG A 12 1.851 -10.595 -7.891 1.00 1.59 N ATOM 185 CZ ARG A 12 2.567 -11.280 -8.805 1.00 2.08 C ATOM 186 NH1 ARG A 12 2.684 -10.808 -10.052 1.00 2.14 N ATOM 187 NH2 ARG A 12 3.102 -12.452 -8.492 1.00 2.82 N ATOM 0 H ARG A 12 -0.138 -8.444 -3.522 1.00 0.39 H new ATOM 0 HA ARG A 12 2.110 -8.794 -5.187 1.00 0.42 H new ATOM 0 HB2 ARG A 12 0.105 -9.939 -5.666 1.00 0.52 H new ATOM 0 HB3 ARG A 12 -0.861 -8.479 -5.582 1.00 0.52 H new ATOM 0 HG2 ARG A 12 -0.621 -9.332 -7.868 1.00 1.15 H new ATOM 0 HG3 ARG A 12 -0.011 -7.699 -7.687 1.00 1.15 H new ATOM 0 HD2 ARG A 12 1.507 -8.928 -9.101 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.316 -8.582 -7.586 1.00 1.30 H new ATOM 0 HE ARG A 12 1.525 -11.087 -7.059 1.00 1.59 H new ATOM 0 HH11 ARG A 12 2.232 -9.931 -10.310 1.00 2.14 H new ATOM 0 HH12 ARG A 12 3.226 -11.325 -10.744 1.00 2.14 H new ATOM 0 HH21 ARG A 12 2.972 -12.838 -7.557 1.00 2.82 H new ATOM 0 HH22 ARG A 12 3.643 -12.967 -9.186 1.00 2.82 H new ATOM 201 N ALA A 13 0.806 -5.795 -5.389 1.00 0.41 N ATOM 202 CA ALA A 13 1.116 -4.466 -5.892 1.00 0.47 C ATOM 203 C ALA A 13 2.337 -3.898 -5.177 1.00 0.43 C ATOM 204 O ALA A 13 3.117 -3.157 -5.766 1.00 0.48 O ATOM 205 CB ALA A 13 -0.072 -3.542 -5.748 1.00 0.55 C ATOM 0 H ALA A 13 -0.042 -5.857 -4.826 1.00 0.41 H new ATOM 0 HA ALA A 13 1.347 -4.548 -6.954 1.00 0.47 H new ATOM 0 HB1 ALA A 13 0.186 -2.555 -6.131 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -0.914 -3.942 -6.313 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.346 -3.462 -4.696 1.00 0.55 H new ATOM 211 N LEU A 14 2.495 -4.290 -3.926 1.00 0.39 N ATOM 212 CA LEU A 14 3.600 -3.884 -3.074 1.00 0.40 C ATOM 213 C LEU A 14 4.907 -4.376 -3.704 1.00 0.39 C ATOM 214 O LEU A 14 5.822 -3.592 -3.947 1.00 0.46 O ATOM 215 CB LEU A 14 3.403 -4.537 -1.691 1.00 0.44 C ATOM 216 CG LEU A 14 4.138 -3.953 -0.502 1.00 0.43 C ATOM 217 CD1 LEU A 14 3.626 -2.564 -0.208 1.00 0.81 C ATOM 218 CD2 LEU A 14 3.957 -4.842 0.707 1.00 0.70 C ATOM 0 H LEU A 14 1.840 -4.918 -3.460 1.00 0.39 H new ATOM 0 HA LEU A 14 3.637 -2.800 -2.967 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.337 -4.516 -1.464 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.691 -5.585 -1.776 1.00 0.44 H new ATOM 0 HG LEU A 14 5.200 -3.893 -0.738 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.161 -2.153 0.648 1.00 0.81 H new ATOM 0 HD12 LEU A 14 3.787 -1.926 -1.077 1.00 0.81 H new ATOM 0 HD13 LEU A 14 2.560 -2.609 0.017 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.489 -4.414 1.556 1.00 0.70 H new ATOM 0 HD22 LEU A 14 2.896 -4.921 0.945 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.355 -5.834 0.492 1.00 0.70 H new ATOM 230 N VAL A 15 4.936 -5.672 -4.021 1.00 0.38 N ATOM 231 CA VAL A 15 6.092 -6.351 -4.628 1.00 0.44 C ATOM 232 C VAL A 15 6.551 -5.631 -5.900 1.00 0.47 C ATOM 233 O VAL A 15 7.712 -5.220 -6.015 1.00 0.54 O ATOM 234 CB VAL A 15 5.735 -7.828 -5.000 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.922 -8.551 -5.595 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.260 -8.585 -3.799 1.00 0.55 C ATOM 0 H VAL A 15 4.144 -6.294 -3.862 1.00 0.38 H new ATOM 0 HA VAL A 15 6.895 -6.337 -3.891 1.00 0.44 H new ATOM 0 HB VAL A 15 4.937 -7.782 -5.741 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.639 -9.574 -5.842 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.246 -8.036 -6.499 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.739 -8.565 -4.873 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.019 -9.608 -4.086 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.044 -8.596 -3.042 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.371 -8.103 -3.393 1.00 0.55 H new ATOM 246 N GLU A 16 5.645 -5.495 -6.849 1.00 0.48 N ATOM 247 CA GLU A 16 5.959 -4.901 -8.148 1.00 0.58 C ATOM 248 C GLU A 16 6.383 -3.426 -8.062 1.00 0.59 C ATOM 249 O GLU A 16 7.098 -2.933 -8.931 1.00 0.74 O ATOM 250 CB GLU A 16 4.781 -5.036 -9.107 1.00 0.69 C ATOM 251 CG GLU A 16 4.391 -6.465 -9.434 1.00 1.08 C ATOM 252 CD GLU A 16 3.354 -6.522 -10.524 1.00 1.37 C ATOM 253 OE1 GLU A 16 3.687 -6.338 -11.705 1.00 1.75 O ATOM 254 OE2 GLU A 16 2.168 -6.793 -10.208 1.00 1.79 O ATOM 0 H GLU A 16 4.674 -5.789 -6.749 1.00 0.48 H new ATOM 0 HA GLU A 16 6.814 -5.460 -8.527 1.00 0.58 H new ATOM 0 HB2 GLU A 16 3.919 -4.528 -8.675 1.00 0.69 H new ATOM 0 HB3 GLU A 16 5.024 -4.519 -10.035 1.00 0.69 H new ATOM 0 HG2 GLU A 16 5.275 -7.022 -9.743 1.00 1.08 H new ATOM 0 HG3 GLU A 16 4.005 -6.951 -8.538 1.00 1.08 H new ATOM 261 N SER A 17 5.958 -2.745 -7.032 1.00 0.55 N ATOM 262 CA SER A 17 6.210 -1.323 -6.923 1.00 0.62 C ATOM 263 C SER A 17 7.341 -1.014 -5.926 1.00 0.66 C ATOM 264 O SER A 17 7.685 0.147 -5.716 1.00 0.81 O ATOM 265 CB SER A 17 4.925 -0.632 -6.526 1.00 0.66 C ATOM 266 OG SER A 17 3.829 -1.123 -7.309 1.00 1.19 O ATOM 0 H SER A 17 5.435 -3.147 -6.254 1.00 0.55 H new ATOM 0 HA SER A 17 6.545 -0.948 -7.890 1.00 0.62 H new ATOM 0 HB2 SER A 17 4.727 -0.799 -5.467 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.026 0.444 -6.665 1.00 0.66 H new ATOM 0 HG SER A 17 3.406 -1.875 -6.845 1.00 1.19 H new ATOM 272 N ALA A 18 7.881 -2.066 -5.302 1.00 0.59 N ATOM 273 CA ALA A 18 8.950 -1.947 -4.303 1.00 0.69 C ATOM 274 C ALA A 18 10.169 -1.232 -4.870 1.00 0.94 C ATOM 275 O ALA A 18 10.694 -0.304 -4.268 1.00 1.31 O ATOM 276 CB ALA A 18 9.349 -3.327 -3.801 1.00 0.71 C ATOM 0 H ALA A 18 7.588 -3.028 -5.476 1.00 0.59 H new ATOM 0 HA ALA A 18 8.566 -1.353 -3.474 1.00 0.69 H new ATOM 0 HB1 ALA A 18 10.143 -3.229 -3.060 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.486 -3.812 -3.346 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.705 -3.929 -4.637 1.00 0.71 H new ATOM 282 N GLY A 19 10.612 -1.685 -6.004 1.00 0.84 N ATOM 283 CA GLY A 19 11.732 -1.078 -6.667 1.00 1.12 C ATOM 284 C GLY A 19 11.818 -1.566 -8.074 1.00 1.09 C ATOM 285 O GLY A 19 11.626 -0.805 -9.025 1.00 1.38 O ATOM 0 H GLY A 19 10.211 -2.483 -6.496 1.00 0.84 H new ATOM 0 HA2 GLY A 19 11.628 0.007 -6.655 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.653 -1.315 -6.134 1.00 1.12 H new ATOM 289 N GLU A 20 12.081 -2.835 -8.217 1.00 1.07 N ATOM 290 CA GLU A 20 12.119 -3.461 -9.522 1.00 1.31 C ATOM 291 C GLU A 20 10.795 -4.178 -9.771 1.00 1.32 C ATOM 292 O GLU A 20 9.925 -4.215 -8.880 1.00 1.70 O ATOM 293 CB GLU A 20 13.267 -4.479 -9.607 1.00 1.70 C ATOM 294 CG GLU A 20 13.117 -5.655 -8.653 1.00 2.51 C ATOM 295 CD GLU A 20 14.157 -6.714 -8.860 1.00 3.05 C ATOM 296 OE1 GLU A 20 13.994 -7.558 -9.774 1.00 3.30 O ATOM 297 OE2 GLU A 20 15.136 -6.762 -8.098 1.00 3.58 O ATOM 0 H GLU A 20 12.275 -3.467 -7.441 1.00 1.07 H new ATOM 0 HA GLU A 20 12.281 -2.689 -10.275 1.00 1.31 H new ATOM 0 HB2 GLU A 20 13.330 -4.857 -10.627 1.00 1.70 H new ATOM 0 HB3 GLU A 20 14.208 -3.970 -9.397 1.00 1.70 H new ATOM 0 HG2 GLU A 20 13.175 -5.293 -7.627 1.00 2.51 H new ATOM 0 HG3 GLU A 20 12.128 -6.095 -8.780 1.00 2.51 H new ATOM 304 N THR A 21 10.641 -4.725 -10.963 1.00 1.59 N ATOM 305 CA THR A 21 9.503 -5.544 -11.312 1.00 1.78 C ATOM 306 C THR A 21 9.544 -6.819 -10.451 1.00 1.49 C ATOM 307 O THR A 21 10.328 -7.741 -10.725 1.00 1.79 O ATOM 308 CB THR A 21 9.596 -5.918 -12.801 1.00 2.25 C ATOM 309 OG1 THR A 21 9.731 -4.713 -13.577 1.00 2.61 O ATOM 310 CG2 THR A 21 8.356 -6.664 -13.251 1.00 2.75 C ATOM 0 H THR A 21 11.312 -4.609 -11.722 1.00 1.59 H new ATOM 0 HA THR A 21 8.572 -5.007 -11.134 1.00 1.78 H new ATOM 0 HB THR A 21 10.461 -6.566 -12.947 1.00 2.25 H new ATOM 0 HG1 THR A 21 9.793 -4.942 -14.528 1.00 2.61 H new ATOM 0 HG21 THR A 21 8.447 -6.917 -14.307 1.00 2.75 H new ATOM 0 HG22 THR A 21 8.249 -7.578 -12.667 1.00 2.75 H new ATOM 0 HG23 THR A 21 7.479 -6.034 -13.103 1.00 2.75 H new ATOM 318 N ASP A 22 8.778 -6.789 -9.368 1.00 1.18 N ATOM 319 CA ASP A 22 8.724 -7.840 -8.348 1.00 0.96 C ATOM 320 C ASP A 22 9.951 -7.739 -7.477 1.00 0.88 C ATOM 321 O ASP A 22 10.902 -8.514 -7.614 1.00 1.33 O ATOM 322 CB ASP A 22 8.572 -9.289 -8.896 1.00 1.20 C ATOM 323 CG ASP A 22 7.313 -9.549 -9.688 1.00 1.45 C ATOM 324 OD1 ASP A 22 7.173 -9.002 -10.796 1.00 2.09 O ATOM 325 OD2 ASP A 22 6.421 -10.258 -9.192 1.00 1.65 O ATOM 0 H ASP A 22 8.154 -6.008 -9.164 1.00 1.18 H new ATOM 0 HA ASP A 22 7.812 -7.662 -7.778 1.00 0.96 H new ATOM 0 HB2 ASP A 22 9.432 -9.513 -9.527 1.00 1.20 H new ATOM 0 HB3 ASP A 22 8.603 -9.983 -8.056 1.00 1.20 H new ATOM 330 N GLY A 23 9.954 -6.737 -6.633 1.00 0.62 N ATOM 331 CA GLY A 23 11.075 -6.485 -5.771 1.00 0.64 C ATOM 332 C GLY A 23 11.010 -7.304 -4.507 1.00 0.74 C ATOM 333 O GLY A 23 11.362 -8.489 -4.503 1.00 1.25 O ATOM 0 H GLY A 23 9.183 -6.078 -6.527 1.00 0.62 H new ATOM 0 HA2 GLY A 23 11.999 -6.711 -6.303 1.00 0.64 H new ATOM 0 HA3 GLY A 23 11.105 -5.426 -5.516 1.00 0.64 H new ATOM 337 N THR A 24 10.569 -6.682 -3.454 1.00 0.68 N ATOM 338 CA THR A 24 10.418 -7.312 -2.170 1.00 0.78 C ATOM 339 C THR A 24 9.065 -8.042 -2.159 1.00 0.70 C ATOM 340 O THR A 24 8.031 -7.420 -2.369 1.00 0.94 O ATOM 341 CB THR A 24 10.416 -6.198 -1.113 1.00 1.01 C ATOM 342 OG1 THR A 24 11.434 -5.239 -1.470 1.00 1.78 O ATOM 343 CG2 THR A 24 10.743 -6.764 0.262 1.00 0.96 C ATOM 0 H THR A 24 10.297 -5.699 -3.461 1.00 0.68 H new ATOM 0 HA THR A 24 11.219 -8.023 -1.966 1.00 0.78 H new ATOM 0 HB THR A 24 9.430 -5.735 -1.078 1.00 1.01 H new ATOM 0 HG1 THR A 24 11.449 -4.516 -0.808 1.00 1.78 H new ATOM 0 HG21 THR A 24 10.737 -5.960 0.997 1.00 0.96 H new ATOM 0 HG22 THR A 24 9.997 -7.511 0.535 1.00 0.96 H new ATOM 0 HG23 THR A 24 11.729 -7.227 0.240 1.00 0.96 H new ATOM 351 N ASP A 25 9.094 -9.356 -2.007 1.00 0.63 N ATOM 352 CA ASP A 25 7.871 -10.187 -2.047 1.00 0.57 C ATOM 353 C ASP A 25 6.957 -9.977 -0.839 1.00 0.74 C ATOM 354 O ASP A 25 5.725 -10.049 -0.968 1.00 1.73 O ATOM 355 CB ASP A 25 8.231 -11.677 -2.172 1.00 0.66 C ATOM 356 CG ASP A 25 7.020 -12.604 -2.141 1.00 1.34 C ATOM 357 OD1 ASP A 25 6.311 -12.718 -3.161 1.00 2.00 O ATOM 358 OD2 ASP A 25 6.793 -13.288 -1.119 1.00 1.86 O ATOM 0 H ASP A 25 9.951 -9.886 -1.853 1.00 0.63 H new ATOM 0 HA ASP A 25 7.316 -9.864 -2.928 1.00 0.57 H new ATOM 0 HB2 ASP A 25 8.774 -11.834 -3.104 1.00 0.66 H new ATOM 0 HB3 ASP A 25 8.906 -11.948 -1.360 1.00 0.66 H new ATOM 363 N LEU A 26 7.563 -9.715 0.314 1.00 0.53 N ATOM 364 CA LEU A 26 6.853 -9.584 1.589 1.00 0.46 C ATOM 365 C LEU A 26 6.106 -10.859 1.917 1.00 0.60 C ATOM 366 O LEU A 26 4.870 -10.903 1.947 1.00 0.86 O ATOM 367 CB LEU A 26 5.921 -8.342 1.704 1.00 0.43 C ATOM 368 CG LEU A 26 6.579 -6.958 1.871 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.580 -6.951 3.015 1.00 0.71 C ATOM 370 CD2 LEU A 26 7.201 -6.460 0.584 1.00 0.79 C ATOM 0 H LEU A 26 8.572 -9.586 0.394 1.00 0.53 H new ATOM 0 HA LEU A 26 7.632 -9.412 2.332 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.296 -8.309 0.812 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.256 -8.501 2.553 1.00 0.43 H new ATOM 0 HG LEU A 26 5.783 -6.259 2.126 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.024 -5.960 3.104 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.071 -7.205 3.945 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.363 -7.683 2.818 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.652 -5.482 0.752 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.968 -7.161 0.255 1.00 0.79 H new ATOM 0 HD23 LEU A 26 6.432 -6.378 -0.184 1.00 0.79 H new ATOM 382 N SER A 27 6.861 -11.906 2.100 1.00 0.69 N ATOM 383 CA SER A 27 6.304 -13.189 2.399 1.00 0.87 C ATOM 384 C SER A 27 5.715 -13.198 3.815 1.00 0.86 C ATOM 385 O SER A 27 6.394 -12.846 4.791 1.00 1.38 O ATOM 386 CB SER A 27 7.384 -14.257 2.257 1.00 1.31 C ATOM 387 OG SER A 27 8.037 -14.165 0.984 1.00 1.77 O ATOM 0 H SER A 27 7.879 -11.891 2.045 1.00 0.69 H new ATOM 0 HA SER A 27 5.498 -13.405 1.697 1.00 0.87 H new ATOM 0 HB2 SER A 27 8.118 -14.144 3.055 1.00 1.31 H new ATOM 0 HB3 SER A 27 6.939 -15.246 2.370 1.00 1.31 H new ATOM 0 HG SER A 27 7.512 -13.591 0.388 1.00 1.77 H new ATOM 393 N GLY A 28 4.470 -13.574 3.910 1.00 0.85 N ATOM 394 CA GLY A 28 3.816 -13.656 5.172 1.00 1.04 C ATOM 395 C GLY A 28 2.995 -12.446 5.465 1.00 0.98 C ATOM 396 O GLY A 28 2.308 -11.914 4.574 1.00 1.37 O ATOM 0 H GLY A 28 3.887 -13.830 3.113 1.00 0.85 H new ATOM 0 HA2 GLY A 28 3.177 -14.539 5.191 1.00 1.04 H new ATOM 0 HA3 GLY A 28 4.561 -13.785 5.957 1.00 1.04 H new ATOM 400 N ASP A 29 3.052 -12.010 6.699 1.00 0.88 N ATOM 401 CA ASP A 29 2.331 -10.837 7.134 1.00 0.85 C ATOM 402 C ASP A 29 3.289 -9.682 7.153 1.00 0.73 C ATOM 403 O ASP A 29 4.369 -9.773 7.734 1.00 0.93 O ATOM 404 CB ASP A 29 1.715 -11.025 8.523 1.00 1.08 C ATOM 405 CG ASP A 29 0.733 -12.171 8.610 1.00 1.69 C ATOM 406 OD1 ASP A 29 -0.361 -12.086 8.004 1.00 2.15 O ATOM 407 OD2 ASP A 29 1.041 -13.197 9.243 1.00 2.39 O ATOM 0 H ASP A 29 3.601 -12.459 7.433 1.00 0.88 H new ATOM 0 HA ASP A 29 1.509 -10.652 6.442 1.00 0.85 H new ATOM 0 HB2 ASP A 29 2.515 -11.190 9.245 1.00 1.08 H new ATOM 0 HB3 ASP A 29 1.209 -10.104 8.813 1.00 1.08 H new ATOM 412 N PHE A 30 2.914 -8.614 6.518 1.00 0.56 N ATOM 413 CA PHE A 30 3.794 -7.472 6.348 1.00 0.50 C ATOM 414 C PHE A 30 3.169 -6.181 6.868 1.00 0.41 C ATOM 415 O PHE A 30 3.688 -5.102 6.638 1.00 0.40 O ATOM 416 CB PHE A 30 4.132 -7.325 4.852 1.00 0.50 C ATOM 417 CG PHE A 30 2.908 -7.283 3.962 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.255 -6.089 3.704 1.00 0.42 C ATOM 419 CD2 PHE A 30 2.406 -8.448 3.402 1.00 0.50 C ATOM 420 CE1 PHE A 30 1.129 -6.056 2.913 1.00 0.45 C ATOM 421 CE2 PHE A 30 1.284 -8.417 2.611 1.00 0.53 C ATOM 422 CZ PHE A 30 0.642 -7.220 2.367 1.00 0.50 C ATOM 0 H PHE A 30 1.991 -8.498 6.099 1.00 0.56 H new ATOM 0 HA PHE A 30 4.698 -7.648 6.931 1.00 0.50 H new ATOM 0 HB2 PHE A 30 4.711 -6.413 4.705 1.00 0.50 H new ATOM 0 HB3 PHE A 30 4.766 -8.157 4.547 1.00 0.50 H new ATOM 0 HD1 PHE A 30 2.634 -5.172 4.129 1.00 0.42 H new ATOM 0 HD2 PHE A 30 2.902 -9.389 3.590 1.00 0.50 H new ATOM 0 HE1 PHE A 30 0.629 -5.118 2.722 1.00 0.45 H new ATOM 0 HE2 PHE A 30 0.903 -9.331 2.179 1.00 0.53 H new ATOM 0 HZ PHE A 30 -0.242 -7.198 1.748 1.00 0.50 H new ATOM 432 N LEU A 31 2.101 -6.298 7.615 1.00 0.43 N ATOM 433 CA LEU A 31 1.322 -5.132 8.029 1.00 0.44 C ATOM 434 C LEU A 31 2.050 -4.283 9.066 1.00 0.52 C ATOM 435 O LEU A 31 1.841 -3.076 9.142 1.00 0.66 O ATOM 436 CB LEU A 31 -0.083 -5.527 8.545 1.00 0.52 C ATOM 437 CG LEU A 31 -1.078 -6.144 7.527 1.00 0.68 C ATOM 438 CD1 LEU A 31 -1.251 -5.255 6.306 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.689 -7.560 7.125 1.00 1.47 C ATOM 0 H LEU A 31 1.740 -7.189 7.957 1.00 0.43 H new ATOM 0 HA LEU A 31 1.196 -4.524 7.133 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.047 -6.239 9.360 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.547 -4.637 8.970 1.00 0.52 H new ATOM 0 HG LEU A 31 -2.041 -6.208 8.033 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.955 -5.719 5.615 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.634 -4.282 6.615 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -0.289 -5.125 5.811 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -1.416 -7.948 6.412 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.300 -7.549 6.666 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.672 -8.198 8.009 1.00 1.47 H new ATOM 451 N ASP A 32 2.910 -4.912 9.834 1.00 0.60 N ATOM 452 CA ASP A 32 3.656 -4.226 10.904 1.00 0.84 C ATOM 453 C ASP A 32 5.066 -3.864 10.448 1.00 0.71 C ATOM 454 O ASP A 32 5.933 -3.498 11.258 1.00 0.85 O ATOM 455 CB ASP A 32 3.724 -5.103 12.171 1.00 1.20 C ATOM 456 CG ASP A 32 2.365 -5.373 12.786 1.00 1.57 C ATOM 457 OD1 ASP A 32 1.557 -6.135 12.205 1.00 2.21 O ATOM 458 OD2 ASP A 32 2.056 -4.797 13.862 1.00 2.05 O ATOM 0 H ASP A 32 3.122 -5.906 9.749 1.00 0.60 H new ATOM 0 HA ASP A 32 3.122 -3.305 11.139 1.00 0.84 H new ATOM 0 HB2 ASP A 32 4.198 -6.053 11.922 1.00 1.20 H new ATOM 0 HB3 ASP A 32 4.359 -4.614 12.910 1.00 1.20 H new ATOM 463 N LEU A 33 5.304 -3.974 9.163 1.00 0.55 N ATOM 464 CA LEU A 33 6.592 -3.632 8.589 1.00 0.52 C ATOM 465 C LEU A 33 6.569 -2.210 8.095 1.00 0.51 C ATOM 466 O LEU A 33 5.664 -1.816 7.380 1.00 0.77 O ATOM 467 CB LEU A 33 6.994 -4.591 7.444 1.00 0.60 C ATOM 468 CG LEU A 33 7.590 -5.966 7.834 1.00 0.84 C ATOM 469 CD1 LEU A 33 8.903 -5.787 8.575 1.00 1.48 C ATOM 470 CD2 LEU A 33 6.626 -6.790 8.670 1.00 1.44 C ATOM 0 H LEU A 33 4.616 -4.301 8.485 1.00 0.55 H new ATOM 0 HA LEU A 33 7.342 -3.736 9.373 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.111 -4.770 6.830 1.00 0.60 H new ATOM 0 HB3 LEU A 33 7.720 -4.077 6.815 1.00 0.60 H new ATOM 0 HG LEU A 33 7.772 -6.511 6.908 1.00 0.84 H new ATOM 0 HD11 LEU A 33 9.307 -6.764 8.841 1.00 1.48 H new ATOM 0 HD12 LEU A 33 9.613 -5.263 7.936 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.733 -5.206 9.481 1.00 1.48 H new ATOM 0 HD21 LEU A 33 7.086 -7.746 8.920 1.00 1.44 H new ATOM 0 HD22 LEU A 33 6.387 -6.251 9.587 1.00 1.44 H new ATOM 0 HD23 LEU A 33 5.711 -6.965 8.104 1.00 1.44 H new ATOM 482 N ARG A 34 7.533 -1.442 8.504 1.00 0.35 N ATOM 483 CA ARG A 34 7.618 -0.058 8.094 1.00 0.37 C ATOM 484 C ARG A 34 8.119 0.028 6.662 1.00 0.37 C ATOM 485 O ARG A 34 9.050 -0.691 6.286 1.00 0.49 O ATOM 486 CB ARG A 34 8.550 0.718 9.026 1.00 0.44 C ATOM 487 CG ARG A 34 8.110 0.705 10.476 1.00 0.53 C ATOM 488 CD ARG A 34 9.071 1.474 11.355 1.00 0.95 C ATOM 489 NE ARG A 34 8.651 1.468 12.761 1.00 1.56 N ATOM 490 CZ ARG A 34 9.240 2.174 13.747 1.00 2.31 C ATOM 491 NH1 ARG A 34 10.387 2.824 13.521 1.00 2.63 N ATOM 492 NH2 ARG A 34 8.702 2.185 14.967 1.00 3.28 N ATOM 0 H ARG A 34 8.281 -1.746 9.127 1.00 0.35 H new ATOM 0 HA ARG A 34 6.624 0.386 8.150 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.553 0.297 8.956 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.614 1.751 8.684 1.00 0.44 H new ATOM 0 HG2 ARG A 34 7.113 1.139 10.559 1.00 0.53 H new ATOM 0 HG3 ARG A 34 8.039 -0.325 10.826 1.00 0.53 H new ATOM 0 HD2 ARG A 34 10.067 1.039 11.272 1.00 0.95 H new ATOM 0 HD3 ARG A 34 9.142 2.503 11.002 1.00 0.95 H new ATOM 0 HE ARG A 34 7.852 0.885 13.011 1.00 1.56 H new ATOM 0 HH11 ARG A 34 10.821 2.787 12.599 1.00 2.63 H new ATOM 0 HH12 ARG A 34 10.828 3.356 14.271 1.00 2.63 H new ATOM 0 HH21 ARG A 34 7.847 1.660 15.152 1.00 3.28 H new ATOM 0 HH22 ARG A 34 9.145 2.718 15.715 1.00 3.28 H new ATOM 506 N PHE A 35 7.512 0.896 5.872 1.00 0.32 N ATOM 507 CA PHE A 35 7.896 1.086 4.481 1.00 0.35 C ATOM 508 C PHE A 35 9.366 1.471 4.353 1.00 0.46 C ATOM 509 O PHE A 35 10.091 0.889 3.550 1.00 0.53 O ATOM 510 CB PHE A 35 6.960 2.083 3.744 1.00 0.33 C ATOM 511 CG PHE A 35 5.574 1.538 3.482 1.00 0.34 C ATOM 512 CD1 PHE A 35 5.379 0.366 2.766 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.465 2.198 3.979 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.112 -0.125 2.552 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.198 1.708 3.765 1.00 0.44 C ATOM 516 CZ PHE A 35 3.046 0.535 2.952 1.00 0.53 C ATOM 0 H PHE A 35 6.739 1.489 6.175 1.00 0.32 H new ATOM 0 HA PHE A 35 7.773 0.125 3.981 1.00 0.35 H new ATOM 0 HB2 PHE A 35 6.876 2.994 4.336 1.00 0.33 H new ATOM 0 HB3 PHE A 35 7.417 2.361 2.794 1.00 0.33 H new ATOM 0 HD1 PHE A 35 6.232 -0.167 2.372 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.596 3.110 4.542 1.00 0.37 H new ATOM 0 HE1 PHE A 35 3.990 -1.071 2.046 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.337 2.195 4.199 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.061 0.195 2.670 1.00 0.53 H new ATOM 526 N GLU A 36 9.828 2.380 5.204 1.00 0.59 N ATOM 527 CA GLU A 36 11.233 2.808 5.180 1.00 0.80 C ATOM 528 C GLU A 36 12.172 1.639 5.514 1.00 0.82 C ATOM 529 O GLU A 36 13.307 1.589 5.052 1.00 0.94 O ATOM 530 CB GLU A 36 11.480 3.965 6.162 1.00 1.02 C ATOM 531 CG GLU A 36 11.244 3.611 7.630 1.00 1.13 C ATOM 532 CD GLU A 36 11.524 4.762 8.547 1.00 1.46 C ATOM 533 OE1 GLU A 36 12.677 4.913 8.982 1.00 1.95 O ATOM 534 OE2 GLU A 36 10.588 5.523 8.871 1.00 1.87 O ATOM 0 H GLU A 36 9.259 2.836 5.917 1.00 0.59 H new ATOM 0 HA GLU A 36 11.447 3.155 4.169 1.00 0.80 H new ATOM 0 HB2 GLU A 36 12.507 4.311 6.045 1.00 1.02 H new ATOM 0 HB3 GLU A 36 10.830 4.798 5.893 1.00 1.02 H new ATOM 0 HG2 GLU A 36 10.211 3.288 7.762 1.00 1.13 H new ATOM 0 HG3 GLU A 36 11.879 2.769 7.904 1.00 1.13 H new ATOM 541 N ASP A 37 11.658 0.690 6.269 1.00 0.76 N ATOM 542 CA ASP A 37 12.423 -0.455 6.733 1.00 0.84 C ATOM 543 C ASP A 37 12.546 -1.495 5.635 1.00 0.79 C ATOM 544 O ASP A 37 13.601 -2.109 5.451 1.00 0.97 O ATOM 545 CB ASP A 37 11.746 -1.063 7.966 1.00 0.93 C ATOM 546 CG ASP A 37 12.456 -2.281 8.504 1.00 1.26 C ATOM 547 OD1 ASP A 37 13.422 -2.134 9.268 1.00 1.31 O ATOM 548 OD2 ASP A 37 12.063 -3.417 8.153 1.00 1.98 O ATOM 0 H ASP A 37 10.687 0.690 6.582 1.00 0.76 H new ATOM 0 HA ASP A 37 13.426 -0.123 7.002 1.00 0.84 H new ATOM 0 HB2 ASP A 37 11.692 -0.308 8.750 1.00 0.93 H new ATOM 0 HB3 ASP A 37 10.721 -1.333 7.712 1.00 0.93 H new ATOM 553 N ILE A 38 11.488 -1.665 4.874 1.00 0.62 N ATOM 554 CA ILE A 38 11.467 -2.653 3.805 1.00 0.62 C ATOM 555 C ILE A 38 11.965 -2.091 2.466 1.00 0.63 C ATOM 556 O ILE A 38 11.626 -2.593 1.400 1.00 0.69 O ATOM 557 CB ILE A 38 10.083 -3.339 3.655 1.00 0.63 C ATOM 558 CG1 ILE A 38 8.966 -2.299 3.437 1.00 0.55 C ATOM 559 CG2 ILE A 38 9.802 -4.200 4.877 1.00 0.72 C ATOM 560 CD1 ILE A 38 7.575 -2.891 3.278 1.00 0.65 C ATOM 0 H ILE A 38 10.624 -1.132 4.972 1.00 0.62 H new ATOM 0 HA ILE A 38 12.175 -3.425 4.105 1.00 0.62 H new ATOM 0 HB ILE A 38 10.103 -3.979 2.773 1.00 0.63 H new ATOM 0 HG12 ILE A 38 8.959 -1.610 4.281 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.201 -1.713 2.549 1.00 0.55 H new ATOM 0 HG21 ILE A 38 8.829 -4.680 4.768 1.00 0.72 H new ATOM 0 HG22 ILE A 38 10.575 -4.963 4.970 1.00 0.72 H new ATOM 0 HG23 ILE A 38 9.800 -3.575 5.770 1.00 0.72 H new ATOM 0 HD11 ILE A 38 6.853 -2.088 3.129 1.00 0.65 H new ATOM 0 HD12 ILE A 38 7.560 -3.557 2.416 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.314 -3.452 4.175 1.00 0.65 H new ATOM 572 N GLY A 39 12.824 -1.096 2.546 1.00 0.66 N ATOM 573 CA GLY A 39 13.470 -0.541 1.369 1.00 0.76 C ATOM 574 C GLY A 39 12.582 0.350 0.524 1.00 0.64 C ATOM 575 O GLY A 39 12.855 0.545 -0.665 1.00 0.74 O ATOM 0 H GLY A 39 13.095 -0.650 3.422 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.342 0.032 1.685 1.00 0.76 H new ATOM 0 HA3 GLY A 39 13.834 -1.361 0.750 1.00 0.76 H new ATOM 579 N TYR A 40 11.524 0.873 1.105 1.00 0.50 N ATOM 580 CA TYR A 40 10.641 1.786 0.390 1.00 0.41 C ATOM 581 C TYR A 40 10.941 3.202 0.772 1.00 0.40 C ATOM 582 O TYR A 40 11.405 3.479 1.888 1.00 0.57 O ATOM 583 CB TYR A 40 9.146 1.526 0.685 1.00 0.43 C ATOM 584 CG TYR A 40 8.551 0.276 0.089 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.189 -0.939 0.194 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.324 0.319 -0.565 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.649 -2.078 -0.329 1.00 0.99 C ATOM 588 CE2 TYR A 40 6.770 -0.824 -1.097 1.00 0.97 C ATOM 589 CZ TYR A 40 7.447 -2.023 -0.972 1.00 1.10 C ATOM 590 OH TYR A 40 6.919 -3.168 -1.480 1.00 1.52 O ATOM 0 H TYR A 40 11.249 0.686 2.069 1.00 0.50 H new ATOM 0 HA TYR A 40 10.823 1.615 -0.671 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.014 1.485 1.766 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.574 2.381 0.326 1.00 0.43 H new ATOM 0 HD1 TYR A 40 10.140 -0.992 0.703 1.00 0.67 H new ATOM 0 HD2 TYR A 40 6.800 1.259 -0.657 1.00 0.65 H new ATOM 0 HE1 TYR A 40 9.171 -3.019 -0.234 1.00 0.99 H new ATOM 0 HE2 TYR A 40 5.818 -0.784 -1.606 1.00 0.97 H new ATOM 0 HH TYR A 40 6.603 -3.006 -2.393 1.00 1.52 H new ATOM 600 N ASP A 41 10.700 4.068 -0.141 1.00 0.45 N ATOM 601 CA ASP A 41 10.770 5.483 0.070 1.00 0.57 C ATOM 602 C ASP A 41 9.398 5.982 -0.350 1.00 0.46 C ATOM 603 O ASP A 41 8.522 5.141 -0.669 1.00 0.44 O ATOM 604 CB ASP A 41 11.864 6.113 -0.815 1.00 0.78 C ATOM 605 CG ASP A 41 11.443 6.270 -2.261 1.00 1.35 C ATOM 606 OD1 ASP A 41 11.225 5.244 -2.916 1.00 2.04 O ATOM 607 OD2 ASP A 41 11.397 7.412 -2.775 1.00 1.88 O ATOM 0 H ASP A 41 10.438 3.812 -1.093 1.00 0.45 H new ATOM 0 HA ASP A 41 11.020 5.742 1.099 1.00 0.57 H new ATOM 0 HB2 ASP A 41 12.130 7.090 -0.412 1.00 0.78 H new ATOM 0 HB3 ASP A 41 12.760 5.495 -0.769 1.00 0.78 H new ATOM 612 N SER A 42 9.182 7.277 -0.397 1.00 0.46 N ATOM 613 CA SER A 42 7.901 7.778 -0.797 1.00 0.47 C ATOM 614 C SER A 42 7.603 7.457 -2.259 1.00 0.45 C ATOM 615 O SER A 42 6.506 7.079 -2.560 1.00 0.49 O ATOM 616 CB SER A 42 7.771 9.255 -0.498 1.00 0.66 C ATOM 617 OG SER A 42 8.955 9.943 -0.962 1.00 1.03 O ATOM 0 H SER A 42 9.873 7.990 -0.165 1.00 0.46 H new ATOM 0 HA SER A 42 7.145 7.264 -0.204 1.00 0.47 H new ATOM 0 HB2 SER A 42 6.886 9.660 -0.988 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.642 9.411 0.573 1.00 0.66 H new ATOM 622 N LEU A 43 8.611 7.521 -3.134 1.00 0.51 N ATOM 623 CA LEU A 43 8.428 7.252 -4.569 1.00 0.63 C ATOM 624 C LEU A 43 7.908 5.835 -4.771 1.00 0.56 C ATOM 625 O LEU A 43 6.900 5.630 -5.476 1.00 0.61 O ATOM 626 CB LEU A 43 9.763 7.492 -5.341 1.00 0.82 C ATOM 627 CG LEU A 43 9.773 7.407 -6.898 1.00 1.11 C ATOM 628 CD1 LEU A 43 11.063 8.006 -7.423 1.00 1.63 C ATOM 629 CD2 LEU A 43 9.657 5.963 -7.411 1.00 1.86 C ATOM 0 H LEU A 43 9.569 7.758 -2.874 1.00 0.51 H new ATOM 0 HA LEU A 43 7.687 7.942 -4.973 1.00 0.63 H new ATOM 0 HB2 LEU A 43 10.127 8.482 -5.065 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.490 6.770 -4.969 1.00 0.82 H new ATOM 0 HG LEU A 43 8.905 7.960 -7.257 1.00 1.11 H new ATOM 0 HD11 LEU A 43 11.074 7.949 -8.511 1.00 1.63 H new ATOM 0 HD12 LEU A 43 11.132 9.049 -7.114 1.00 1.63 H new ATOM 0 HD13 LEU A 43 11.911 7.452 -7.022 1.00 1.63 H new ATOM 0 HD21 LEU A 43 9.669 5.962 -8.501 1.00 1.86 H new ATOM 0 HD22 LEU A 43 10.496 5.376 -7.038 1.00 1.86 H new ATOM 0 HD23 LEU A 43 8.723 5.525 -7.058 1.00 1.86 H new ATOM 641 N ALA A 44 8.576 4.868 -4.149 1.00 0.50 N ATOM 642 CA ALA A 44 8.165 3.478 -4.250 1.00 0.48 C ATOM 643 C ALA A 44 6.783 3.279 -3.648 1.00 0.41 C ATOM 644 O ALA A 44 5.946 2.558 -4.203 1.00 0.47 O ATOM 645 CB ALA A 44 9.177 2.551 -3.589 1.00 0.51 C ATOM 0 H ALA A 44 9.402 5.024 -3.572 1.00 0.50 H new ATOM 0 HA ALA A 44 8.120 3.222 -5.309 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.840 1.519 -3.682 1.00 0.51 H new ATOM 0 HB2 ALA A 44 10.145 2.662 -4.077 1.00 0.51 H new ATOM 0 HB3 ALA A 44 9.271 2.808 -2.534 1.00 0.51 H new ATOM 651 N LEU A 45 6.519 3.948 -2.534 1.00 0.34 N ATOM 652 CA LEU A 45 5.234 3.820 -1.889 1.00 0.31 C ATOM 653 C LEU A 45 4.135 4.463 -2.717 1.00 0.32 C ATOM 654 O LEU A 45 3.094 3.877 -2.863 1.00 0.34 O ATOM 655 CB LEU A 45 5.252 4.333 -0.420 1.00 0.29 C ATOM 656 CG LEU A 45 3.935 4.194 0.410 1.00 0.33 C ATOM 657 CD1 LEU A 45 2.910 5.246 0.058 1.00 0.86 C ATOM 658 CD2 LEU A 45 3.340 2.801 0.256 1.00 0.86 C ATOM 0 H LEU A 45 7.174 4.576 -2.068 1.00 0.34 H new ATOM 0 HA LEU A 45 5.009 2.755 -1.828 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.042 3.803 0.112 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.530 5.387 -0.435 1.00 0.29 H new ATOM 0 HG LEU A 45 4.208 4.350 1.454 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.016 5.101 0.665 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.323 6.236 0.252 1.00 0.86 H new ATOM 0 HD13 LEU A 45 2.650 5.162 -0.997 1.00 0.86 H new ATOM 0 HD21 LEU A 45 2.424 2.730 0.843 1.00 0.86 H new ATOM 0 HD22 LEU A 45 3.113 2.616 -0.794 1.00 0.86 H new ATOM 0 HD23 LEU A 45 4.056 2.059 0.609 1.00 0.86 H new ATOM 670 N MET A 46 4.381 5.649 -3.255 1.00 0.35 N ATOM 671 CA MET A 46 3.385 6.365 -4.086 1.00 0.39 C ATOM 672 C MET A 46 2.935 5.490 -5.204 1.00 0.41 C ATOM 673 O MET A 46 1.754 5.348 -5.448 1.00 0.46 O ATOM 674 CB MET A 46 3.972 7.643 -4.680 1.00 0.46 C ATOM 675 CG MET A 46 4.343 8.683 -3.663 1.00 0.50 C ATOM 676 SD MET A 46 2.935 9.469 -2.879 1.00 0.85 S ATOM 677 CE MET A 46 3.796 10.521 -1.713 1.00 1.73 C ATOM 0 H MET A 46 5.262 6.150 -3.138 1.00 0.35 H new ATOM 0 HA MET A 46 2.545 6.625 -3.442 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.858 7.386 -5.260 1.00 0.46 H new ATOM 0 HB3 MET A 46 3.250 8.072 -5.375 1.00 0.46 H new ATOM 0 HG2 MET A 46 4.963 8.221 -2.895 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.951 9.448 -4.146 1.00 0.50 H new ATOM 0 HE1 MET A 46 3.550 10.215 -0.696 1.00 1.73 H new ATOM 0 HE2 MET A 46 4.871 10.432 -1.868 1.00 1.73 H new ATOM 0 HE3 MET A 46 3.492 11.557 -1.864 1.00 1.73 H new ATOM 687 N GLU A 47 3.900 4.865 -5.836 1.00 0.40 N ATOM 688 CA GLU A 47 3.665 3.970 -6.931 1.00 0.44 C ATOM 689 C GLU A 47 2.822 2.773 -6.459 1.00 0.42 C ATOM 690 O GLU A 47 1.826 2.421 -7.080 1.00 0.50 O ATOM 691 CB GLU A 47 5.009 3.517 -7.471 1.00 0.49 C ATOM 692 CG GLU A 47 4.932 2.713 -8.762 1.00 0.71 C ATOM 693 CD GLU A 47 4.428 3.519 -9.943 1.00 0.88 C ATOM 694 OE1 GLU A 47 3.270 4.006 -9.928 1.00 1.43 O ATOM 695 OE2 GLU A 47 5.186 3.677 -10.928 1.00 1.63 O ATOM 0 H GLU A 47 4.886 4.970 -5.595 1.00 0.40 H new ATOM 0 HA GLU A 47 3.109 4.471 -7.723 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.633 4.395 -7.641 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.507 2.914 -6.712 1.00 0.49 H new ATOM 0 HG2 GLU A 47 5.921 2.319 -8.996 1.00 0.71 H new ATOM 0 HG3 GLU A 47 4.276 1.856 -8.609 1.00 0.71 H new ATOM 702 N THR A 48 3.221 2.194 -5.332 1.00 0.38 N ATOM 703 CA THR A 48 2.511 1.081 -4.712 1.00 0.38 C ATOM 704 C THR A 48 1.058 1.485 -4.386 1.00 0.37 C ATOM 705 O THR A 48 0.098 0.869 -4.869 1.00 0.41 O ATOM 706 CB THR A 48 3.210 0.684 -3.386 1.00 0.39 C ATOM 707 OG1 THR A 48 4.584 0.323 -3.621 1.00 0.47 O ATOM 708 CG2 THR A 48 2.489 -0.482 -2.734 1.00 0.42 C ATOM 0 H THR A 48 4.053 2.486 -4.819 1.00 0.38 H new ATOM 0 HA THR A 48 2.515 0.244 -5.410 1.00 0.38 H new ATOM 0 HB THR A 48 3.178 1.546 -2.720 1.00 0.39 H new ATOM 0 HG1 THR A 48 5.077 1.105 -3.946 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.993 -0.748 -1.805 1.00 0.42 H new ATOM 0 HG22 THR A 48 1.458 -0.199 -2.520 1.00 0.42 H new ATOM 0 HG23 THR A 48 2.497 -1.338 -3.409 1.00 0.42 H new ATOM 716 N ALA A 49 0.936 2.517 -3.563 1.00 0.35 N ATOM 717 CA ALA A 49 -0.319 3.021 -3.063 1.00 0.38 C ATOM 718 C ALA A 49 -1.263 3.377 -4.201 1.00 0.40 C ATOM 719 O ALA A 49 -2.376 2.864 -4.254 1.00 0.42 O ATOM 720 CB ALA A 49 -0.069 4.222 -2.138 1.00 0.42 C ATOM 0 H ALA A 49 1.741 3.039 -3.218 1.00 0.35 H new ATOM 0 HA ALA A 49 -0.805 2.237 -2.483 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.021 4.598 -1.764 1.00 0.42 H new ATOM 0 HB2 ALA A 49 0.553 3.912 -1.299 1.00 0.42 H new ATOM 0 HB3 ALA A 49 0.439 5.010 -2.694 1.00 0.42 H new ATOM 726 N ALA A 50 -0.781 4.175 -5.152 1.00 0.43 N ATOM 727 CA ALA A 50 -1.593 4.615 -6.284 1.00 0.48 C ATOM 728 C ALA A 50 -2.049 3.438 -7.138 1.00 0.47 C ATOM 729 O ALA A 50 -3.172 3.427 -7.639 1.00 0.51 O ATOM 730 CB ALA A 50 -0.841 5.625 -7.131 1.00 0.58 C ATOM 0 H ALA A 50 0.175 4.532 -5.160 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.482 5.097 -5.878 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.467 5.937 -7.967 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.589 6.494 -6.523 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.074 5.171 -7.512 1.00 0.58 H new ATOM 736 N ARG A 51 -1.192 2.438 -7.274 1.00 0.46 N ATOM 737 CA ARG A 51 -1.517 1.243 -8.032 1.00 0.51 C ATOM 738 C ARG A 51 -2.642 0.448 -7.346 1.00 0.49 C ATOM 739 O ARG A 51 -3.445 -0.216 -8.003 1.00 0.62 O ATOM 740 CB ARG A 51 -0.254 0.413 -8.267 1.00 0.57 C ATOM 741 CG ARG A 51 -0.450 -0.889 -9.009 1.00 0.79 C ATOM 742 CD ARG A 51 0.873 -1.413 -9.522 1.00 0.80 C ATOM 743 NE ARG A 51 1.377 -0.583 -10.627 1.00 1.38 N ATOM 744 CZ ARG A 51 2.662 -0.279 -10.863 1.00 1.81 C ATOM 745 NH1 ARG A 51 3.594 -0.533 -9.960 1.00 1.82 N ATOM 746 NH2 ARG A 51 2.991 0.342 -11.983 1.00 2.77 N ATOM 0 H ARG A 51 -0.258 2.433 -6.864 1.00 0.46 H new ATOM 0 HA ARG A 51 -1.900 1.527 -9.012 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.460 1.022 -8.822 1.00 0.57 H new ATOM 0 HB3 ARG A 51 0.199 0.194 -7.300 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -0.907 -1.625 -8.348 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.136 -0.739 -9.843 1.00 0.79 H new ATOM 0 HD2 ARG A 51 1.602 -1.427 -8.711 1.00 0.80 H new ATOM 0 HD3 ARG A 51 0.754 -2.442 -9.861 1.00 0.80 H new ATOM 0 HE ARG A 51 0.685 -0.204 -11.274 1.00 1.38 H new ATOM 0 HH11 ARG A 51 3.339 -0.965 -9.072 1.00 1.82 H new ATOM 0 HH12 ARG A 51 4.568 -0.297 -10.152 1.00 1.82 H new ATOM 0 HH21 ARG A 51 2.270 0.587 -12.661 1.00 2.77 H new ATOM 0 HH22 ARG A 51 3.966 0.576 -12.169 1.00 2.77 H new ATOM 760 N LEU A 52 -2.711 0.537 -6.037 1.00 0.41 N ATOM 761 CA LEU A 52 -3.808 -0.062 -5.297 1.00 0.40 C ATOM 762 C LEU A 52 -5.060 0.781 -5.520 1.00 0.37 C ATOM 763 O LEU A 52 -6.086 0.290 -6.001 1.00 0.41 O ATOM 764 CB LEU A 52 -3.489 -0.115 -3.794 1.00 0.39 C ATOM 765 CG LEU A 52 -2.321 -0.998 -3.368 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.030 -0.805 -1.892 1.00 0.49 C ATOM 767 CD2 LEU A 52 -2.637 -2.453 -3.637 1.00 0.56 C ATOM 0 H LEU A 52 -2.022 1.018 -5.459 1.00 0.41 H new ATOM 0 HA LEU A 52 -3.964 -1.081 -5.650 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.288 0.901 -3.454 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -4.381 -0.456 -3.269 1.00 0.39 H new ATOM 0 HG LEU A 52 -1.443 -0.712 -3.947 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.194 -1.441 -1.600 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -1.775 0.238 -1.705 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -2.911 -1.074 -1.309 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -1.794 -3.071 -3.328 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -3.525 -2.742 -3.075 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -2.820 -2.595 -4.702 1.00 0.56 H new ATOM 779 N GLU A 53 -4.926 2.063 -5.216 1.00 0.37 N ATOM 780 CA GLU A 53 -5.978 3.057 -5.317 1.00 0.38 C ATOM 781 C GLU A 53 -6.680 3.054 -6.673 1.00 0.40 C ATOM 782 O GLU A 53 -7.886 2.812 -6.761 1.00 0.44 O ATOM 783 CB GLU A 53 -5.405 4.442 -5.111 1.00 0.46 C ATOM 784 CG GLU A 53 -4.749 4.706 -3.783 1.00 0.64 C ATOM 785 CD GLU A 53 -4.025 6.026 -3.812 1.00 1.43 C ATOM 786 OE1 GLU A 53 -4.592 7.010 -4.347 1.00 1.52 O ATOM 787 OE2 GLU A 53 -2.890 6.104 -3.363 1.00 2.19 O ATOM 0 H GLU A 53 -4.046 2.452 -4.879 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.705 2.799 -4.547 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -4.673 4.629 -5.896 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.208 5.167 -5.245 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.500 4.713 -2.993 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.049 3.904 -3.550 1.00 0.64 H new ATOM 794 N SER A 54 -5.912 3.282 -7.712 1.00 0.44 N ATOM 795 CA SER A 54 -6.425 3.482 -9.047 1.00 0.51 C ATOM 796 C SER A 54 -7.075 2.212 -9.621 1.00 0.51 C ATOM 797 O SER A 54 -7.960 2.292 -10.468 1.00 0.58 O ATOM 798 CB SER A 54 -5.295 3.995 -9.956 1.00 0.61 C ATOM 799 OG SER A 54 -5.776 4.406 -11.221 1.00 1.18 O ATOM 0 H SER A 54 -4.895 3.335 -7.652 1.00 0.44 H new ATOM 0 HA SER A 54 -7.216 4.230 -9.000 1.00 0.51 H new ATOM 0 HB2 SER A 54 -4.791 4.831 -9.471 1.00 0.61 H new ATOM 0 HB3 SER A 54 -4.552 3.209 -10.089 1.00 0.61 H new ATOM 0 HG SER A 54 -5.028 4.726 -11.767 1.00 1.18 H new ATOM 805 N ARG A 55 -6.673 1.051 -9.141 1.00 0.49 N ATOM 806 CA ARG A 55 -7.237 -0.191 -9.656 1.00 0.53 C ATOM 807 C ARG A 55 -8.614 -0.440 -9.040 1.00 0.54 C ATOM 808 O ARG A 55 -9.462 -1.112 -9.623 1.00 0.67 O ATOM 809 CB ARG A 55 -6.305 -1.383 -9.361 1.00 0.60 C ATOM 810 CG ARG A 55 -6.761 -2.705 -9.983 1.00 0.76 C ATOM 811 CD ARG A 55 -5.846 -3.858 -9.594 1.00 0.93 C ATOM 812 NE ARG A 55 -6.252 -5.126 -10.218 1.00 1.46 N ATOM 813 CZ ARG A 55 -5.869 -6.354 -9.834 1.00 2.05 C ATOM 814 NH1 ARG A 55 -5.041 -6.522 -8.800 1.00 2.15 N ATOM 815 NH2 ARG A 55 -6.315 -7.406 -10.511 1.00 2.93 N ATOM 0 H ARG A 55 -5.972 0.937 -8.409 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.341 -0.095 -10.737 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.306 -1.148 -9.727 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.227 -1.510 -8.281 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -7.779 -2.925 -9.663 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -6.782 -2.608 -11.068 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -4.823 -3.622 -9.887 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -5.849 -3.972 -8.510 1.00 0.93 H new ATOM 0 HE ARG A 55 -6.883 -5.067 -11.017 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -4.691 -5.711 -8.290 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -4.759 -7.461 -8.520 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -6.938 -7.273 -11.308 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -6.035 -8.347 -10.234 1.00 2.93 H new ATOM 829 N TYR A 56 -8.847 0.125 -7.878 1.00 0.51 N ATOM 830 CA TYR A 56 -10.075 -0.140 -7.168 1.00 0.59 C ATOM 831 C TYR A 56 -10.948 1.106 -7.008 1.00 0.64 C ATOM 832 O TYR A 56 -11.984 1.070 -6.343 1.00 0.81 O ATOM 833 CB TYR A 56 -9.773 -0.831 -5.837 1.00 0.66 C ATOM 834 CG TYR A 56 -9.039 -2.152 -6.029 1.00 0.71 C ATOM 835 CD1 TYR A 56 -9.698 -3.257 -6.536 1.00 0.89 C ATOM 836 CD2 TYR A 56 -7.690 -2.285 -5.719 1.00 0.71 C ATOM 837 CE1 TYR A 56 -9.045 -4.456 -6.729 1.00 0.99 C ATOM 838 CE2 TYR A 56 -7.025 -3.485 -5.907 1.00 0.82 C ATOM 839 CZ TYR A 56 -7.713 -4.568 -6.415 1.00 0.95 C ATOM 840 OH TYR A 56 -7.070 -5.773 -6.603 1.00 1.09 O ATOM 0 H TYR A 56 -8.208 0.766 -7.408 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.672 -0.823 -7.772 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.171 -0.170 -5.214 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.706 -1.010 -5.302 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -10.746 -3.179 -6.786 1.00 0.89 H new ATOM 0 HD2 TYR A 56 -7.151 -1.437 -5.324 1.00 0.71 H new ATOM 0 HE1 TYR A 56 -9.580 -5.306 -7.126 1.00 0.99 H new ATOM 0 HE2 TYR A 56 -5.978 -3.572 -5.658 1.00 0.82 H new ATOM 0 HH TYR A 56 -6.994 -6.240 -5.745 1.00 1.09 H new ATOM 850 N GLY A 57 -10.535 2.193 -7.632 1.00 0.59 N ATOM 851 CA GLY A 57 -11.335 3.405 -7.650 1.00 0.67 C ATOM 852 C GLY A 57 -11.294 4.207 -6.357 1.00 0.66 C ATOM 853 O GLY A 57 -12.328 4.713 -5.901 1.00 0.88 O ATOM 0 H GLY A 57 -9.650 2.262 -8.134 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -10.992 4.039 -8.467 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.370 3.139 -7.865 1.00 0.67 H new ATOM 857 N VAL A 58 -10.123 4.321 -5.751 1.00 0.49 N ATOM 858 CA VAL A 58 -9.979 5.141 -4.554 1.00 0.47 C ATOM 859 C VAL A 58 -8.842 6.129 -4.737 1.00 0.44 C ATOM 860 O VAL A 58 -8.166 6.106 -5.775 1.00 0.46 O ATOM 861 CB VAL A 58 -9.802 4.331 -3.224 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.920 3.355 -3.047 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.484 3.602 -3.159 1.00 0.64 C ATOM 0 H VAL A 58 -9.266 3.863 -6.062 1.00 0.49 H new ATOM 0 HA VAL A 58 -10.924 5.671 -4.439 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.818 5.061 -2.415 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.778 2.803 -2.118 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.868 3.891 -3.009 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.930 2.658 -3.885 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -8.415 3.058 -2.217 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.415 2.899 -3.990 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.667 4.321 -3.223 1.00 0.64 H new ATOM 873 N SER A 59 -8.636 7.007 -3.775 1.00 0.46 N ATOM 874 CA SER A 59 -7.565 7.982 -3.854 1.00 0.54 C ATOM 875 C SER A 59 -7.049 8.381 -2.458 1.00 0.51 C ATOM 876 O SER A 59 -7.818 8.820 -1.587 1.00 0.66 O ATOM 877 CB SER A 59 -8.040 9.223 -4.631 1.00 0.73 C ATOM 878 OG SER A 59 -8.495 8.851 -5.933 1.00 1.33 O ATOM 0 H SER A 59 -9.198 7.065 -2.926 1.00 0.46 H new ATOM 0 HA SER A 59 -6.732 7.523 -4.387 1.00 0.54 H new ATOM 0 HB2 SER A 59 -8.844 9.716 -4.085 1.00 0.73 H new ATOM 0 HB3 SER A 59 -7.225 9.941 -4.715 1.00 0.73 H new ATOM 0 HG SER A 59 -8.795 9.650 -6.415 1.00 1.33 H new ATOM 884 N ILE A 60 -5.774 8.181 -2.254 1.00 0.47 N ATOM 885 CA ILE A 60 -5.068 8.576 -1.055 1.00 0.44 C ATOM 886 C ILE A 60 -4.126 9.714 -1.443 1.00 0.35 C ATOM 887 O ILE A 60 -3.182 9.507 -2.214 1.00 0.37 O ATOM 888 CB ILE A 60 -4.257 7.378 -0.443 1.00 0.52 C ATOM 889 CG1 ILE A 60 -5.224 6.259 -0.021 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.376 7.821 0.744 1.00 0.50 C ATOM 891 CD1 ILE A 60 -4.551 5.025 0.539 1.00 0.61 C ATOM 0 H ILE A 60 -5.174 7.723 -2.940 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.778 8.896 -0.292 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.583 7.000 -1.211 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.911 6.653 0.727 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -5.824 5.970 -0.884 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.834 6.960 1.136 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.665 8.576 0.408 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -4.006 8.240 1.528 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -5.308 4.289 0.810 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -3.885 4.601 -0.213 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -3.974 5.295 1.424 1.00 0.61 H new ATOM 903 N PRO A 61 -4.427 10.947 -0.997 1.00 0.38 N ATOM 904 CA PRO A 61 -3.627 12.137 -1.316 1.00 0.40 C ATOM 905 C PRO A 61 -2.136 11.952 -1.008 1.00 0.34 C ATOM 906 O PRO A 61 -1.784 11.291 -0.033 1.00 0.30 O ATOM 907 CB PRO A 61 -4.228 13.242 -0.440 1.00 0.52 C ATOM 908 CG PRO A 61 -5.180 12.560 0.486 1.00 0.57 C ATOM 909 CD PRO A 61 -5.585 11.280 -0.169 1.00 0.50 C ATOM 0 HA PRO A 61 -3.665 12.363 -2.382 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.450 13.766 0.116 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.741 13.987 -1.048 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -4.709 12.368 1.450 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.050 13.188 0.676 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.793 10.501 0.564 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.487 11.402 -0.769 1.00 0.50 H new ATOM 917 N ASP A 62 -1.292 12.578 -1.830 1.00 0.43 N ATOM 918 CA ASP A 62 0.193 12.456 -1.784 1.00 0.48 C ATOM 919 C ASP A 62 0.755 12.553 -0.370 1.00 0.43 C ATOM 920 O ASP A 62 1.433 11.649 0.087 1.00 0.47 O ATOM 921 CB ASP A 62 0.871 13.517 -2.664 1.00 0.71 C ATOM 922 CG ASP A 62 0.604 13.369 -4.149 1.00 1.29 C ATOM 923 OD1 ASP A 62 -0.464 13.823 -4.626 1.00 1.64 O ATOM 924 OD2 ASP A 62 1.462 12.860 -4.864 1.00 2.10 O ATOM 0 H ASP A 62 -1.615 13.202 -2.569 1.00 0.43 H new ATOM 0 HA ASP A 62 0.415 11.461 -2.169 1.00 0.48 H new ATOM 0 HB2 ASP A 62 0.536 14.504 -2.344 1.00 0.71 H new ATOM 0 HB3 ASP A 62 1.947 13.476 -2.496 1.00 0.71 H new ATOM 929 N ASP A 63 0.449 13.638 0.320 1.00 0.46 N ATOM 930 CA ASP A 63 0.917 13.841 1.706 1.00 0.55 C ATOM 931 C ASP A 63 0.479 12.714 2.645 1.00 0.46 C ATOM 932 O ASP A 63 1.254 12.264 3.483 1.00 0.52 O ATOM 933 CB ASP A 63 0.458 15.193 2.257 1.00 0.78 C ATOM 934 CG ASP A 63 0.691 15.322 3.755 1.00 1.38 C ATOM 935 OD1 ASP A 63 1.849 15.490 4.170 1.00 1.57 O ATOM 936 OD2 ASP A 63 -0.283 15.290 4.546 1.00 2.18 O ATOM 0 H ASP A 63 -0.121 14.400 -0.046 1.00 0.46 H new ATOM 0 HA ASP A 63 2.006 13.829 1.664 1.00 0.55 H new ATOM 0 HB2 ASP A 63 0.990 15.992 1.740 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -0.603 15.327 2.045 1.00 0.78 H new ATOM 941 N VAL A 64 -0.735 12.232 2.460 1.00 0.42 N ATOM 942 CA VAL A 64 -1.277 11.178 3.306 1.00 0.43 C ATOM 943 C VAL A 64 -0.650 9.826 2.926 1.00 0.38 C ATOM 944 O VAL A 64 -0.412 8.972 3.783 1.00 0.47 O ATOM 945 CB VAL A 64 -2.830 11.122 3.233 1.00 0.51 C ATOM 946 CG1 VAL A 64 -3.389 10.046 4.153 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.421 12.475 3.599 1.00 0.58 C ATOM 0 H VAL A 64 -1.370 12.553 1.729 1.00 0.42 H new ATOM 0 HA VAL A 64 -1.019 11.404 4.341 1.00 0.43 H new ATOM 0 HB VAL A 64 -3.108 10.871 2.209 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -4.476 10.033 4.079 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.993 9.074 3.859 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -3.098 10.260 5.182 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.508 12.424 3.544 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -3.121 12.741 4.612 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -3.058 13.231 2.903 1.00 0.58 H new ATOM 957 N ALA A 65 -0.346 9.657 1.651 1.00 0.31 N ATOM 958 CA ALA A 65 0.365 8.474 1.180 1.00 0.35 C ATOM 959 C ALA A 65 1.777 8.501 1.745 1.00 0.43 C ATOM 960 O ALA A 65 2.316 7.498 2.178 1.00 0.53 O ATOM 961 CB ALA A 65 0.406 8.436 -0.340 1.00 0.40 C ATOM 0 H ALA A 65 -0.580 10.326 0.918 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.156 7.579 1.520 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.941 7.545 -0.667 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.611 8.412 -0.731 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.917 9.324 -0.712 1.00 0.40 H new ATOM 967 N GLY A 66 2.339 9.683 1.805 1.00 0.48 N ATOM 968 CA GLY A 66 3.644 9.864 2.388 1.00 0.61 C ATOM 969 C GLY A 66 3.593 9.794 3.924 1.00 0.63 C ATOM 970 O GLY A 66 4.597 9.975 4.593 1.00 0.88 O ATOM 0 H GLY A 66 1.909 10.539 1.454 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.321 9.098 2.011 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.050 10.828 2.080 1.00 0.61 H new ATOM 974 N ARG A 67 2.404 9.539 4.471 1.00 0.56 N ATOM 975 CA ARG A 67 2.196 9.470 5.912 1.00 0.63 C ATOM 976 C ARG A 67 2.023 8.012 6.369 1.00 0.51 C ATOM 977 O ARG A 67 2.098 7.705 7.573 1.00 0.69 O ATOM 978 CB ARG A 67 0.948 10.278 6.285 1.00 0.84 C ATOM 979 CG ARG A 67 0.700 10.455 7.776 1.00 1.49 C ATOM 980 CD ARG A 67 -0.636 11.130 8.022 1.00 2.24 C ATOM 981 NE ARG A 67 -0.754 12.401 7.304 1.00 2.85 N ATOM 982 CZ ARG A 67 -1.870 13.128 7.199 1.00 3.81 C ATOM 983 NH1 ARG A 67 -2.992 12.737 7.803 1.00 4.32 N ATOM 984 NH2 ARG A 67 -1.870 14.243 6.469 1.00 4.63 N ATOM 0 H ARG A 67 1.559 9.375 3.924 1.00 0.56 H new ATOM 0 HA ARG A 67 3.070 9.887 6.412 1.00 0.63 H new ATOM 0 HB2 ARG A 67 1.026 11.265 5.828 1.00 0.84 H new ATOM 0 HB3 ARG A 67 0.077 9.791 5.845 1.00 0.84 H new ATOM 0 HG2 ARG A 67 0.719 9.484 8.270 1.00 1.49 H new ATOM 0 HG3 ARG A 67 1.500 11.051 8.214 1.00 1.49 H new ATOM 0 HD2 ARG A 67 -1.441 10.463 7.712 1.00 2.24 H new ATOM 0 HD3 ARG A 67 -0.761 11.305 9.090 1.00 2.24 H new ATOM 0 HE ARG A 67 0.084 12.760 6.847 1.00 2.85 H new ATOM 0 HH11 ARG A 67 -3.003 11.877 8.351 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -3.839 13.298 7.718 1.00 4.32 H new ATOM 0 HH21 ARG A 67 -1.019 14.540 5.992 1.00 4.63 H new ATOM 0 HH22 ARG A 67 -2.721 14.799 6.388 1.00 4.63 H new ATOM 998 N VAL A 68 1.760 7.111 5.433 1.00 0.39 N ATOM 999 CA VAL A 68 1.605 5.706 5.793 1.00 0.37 C ATOM 1000 C VAL A 68 2.952 5.065 6.038 1.00 0.38 C ATOM 1001 O VAL A 68 3.775 4.942 5.134 1.00 0.58 O ATOM 1002 CB VAL A 68 0.736 4.869 4.787 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.690 5.331 4.840 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.235 4.933 3.348 1.00 0.42 C ATOM 0 H VAL A 68 1.651 7.319 4.440 1.00 0.39 H new ATOM 0 HA VAL A 68 1.036 5.698 6.722 1.00 0.37 H new ATOM 0 HB VAL A 68 0.819 3.829 5.103 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.288 4.747 4.140 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -1.079 5.197 5.849 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.741 6.385 4.569 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.586 4.332 2.711 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.223 5.967 3.005 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.253 4.546 3.298 1.00 0.42 H new ATOM 1014 N ASP A 69 3.206 4.755 7.283 1.00 0.43 N ATOM 1015 CA ASP A 69 4.460 4.156 7.696 1.00 0.52 C ATOM 1016 C ASP A 69 4.406 2.663 7.502 1.00 0.35 C ATOM 1017 O ASP A 69 5.372 2.051 7.072 1.00 0.33 O ATOM 1018 CB ASP A 69 4.754 4.498 9.162 1.00 0.81 C ATOM 1019 CG ASP A 69 6.003 3.841 9.706 1.00 1.27 C ATOM 1020 OD1 ASP A 69 7.116 4.198 9.268 1.00 1.49 O ATOM 1021 OD2 ASP A 69 5.900 3.026 10.632 1.00 2.03 O ATOM 0 H ASP A 69 2.548 4.910 8.047 1.00 0.43 H new ATOM 0 HA ASP A 69 5.265 4.559 7.081 1.00 0.52 H new ATOM 0 HB2 ASP A 69 4.852 5.579 9.260 1.00 0.81 H new ATOM 0 HB3 ASP A 69 3.902 4.198 9.773 1.00 0.81 H new ATOM 1026 N THR A 70 3.267 2.091 7.791 1.00 0.32 N ATOM 1027 CA THR A 70 3.068 0.670 7.649 1.00 0.27 C ATOM 1028 C THR A 70 1.923 0.367 6.663 1.00 0.25 C ATOM 1029 O THR A 70 1.014 1.199 6.478 1.00 0.28 O ATOM 1030 CB THR A 70 2.769 0.032 9.025 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.664 0.710 9.655 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.976 0.121 9.928 1.00 0.41 C ATOM 0 H THR A 70 2.449 2.596 8.132 1.00 0.32 H new ATOM 0 HA THR A 70 3.985 0.238 7.248 1.00 0.27 H new ATOM 0 HB THR A 70 2.517 -1.016 8.864 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.830 1.676 9.655 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.744 -0.334 10.891 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.813 -0.406 9.470 1.00 0.41 H new ATOM 0 HG23 THR A 70 4.243 1.167 10.076 1.00 0.41 H new ATOM 1040 N PRO A 71 1.938 -0.826 6.006 1.00 0.26 N ATOM 1041 CA PRO A 71 0.889 -1.238 5.066 1.00 0.27 C ATOM 1042 C PRO A 71 -0.458 -1.394 5.753 1.00 0.25 C ATOM 1043 O PRO A 71 -1.497 -1.338 5.109 1.00 0.27 O ATOM 1044 CB PRO A 71 1.373 -2.593 4.542 1.00 0.33 C ATOM 1045 CG PRO A 71 2.828 -2.607 4.825 1.00 0.37 C ATOM 1046 CD PRO A 71 2.996 -1.842 6.095 1.00 0.31 C ATOM 0 HA PRO A 71 0.737 -0.498 4.280 1.00 0.27 H new ATOM 0 HB2 PRO A 71 0.864 -3.416 5.043 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.176 -2.699 3.475 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.197 -3.627 4.930 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.390 -2.147 4.012 1.00 0.37 H new ATOM 0 HD2 PRO A 71 2.872 -2.479 6.970 1.00 0.31 H new ATOM 0 HD3 PRO A 71 3.985 -1.390 6.167 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.426 -1.572 7.070 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.638 -1.685 7.859 1.00 0.28 C ATOM 1056 C ARG A 72 -2.410 -0.365 7.781 1.00 0.27 C ATOM 1057 O ARG A 72 -3.614 -0.347 7.572 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.296 -2.026 9.313 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.513 -2.244 10.178 1.00 0.80 C ATOM 1060 CD ARG A 72 -2.153 -2.524 11.623 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.369 -3.764 11.806 1.00 1.35 N ATOM 1062 CZ ARG A 72 -1.800 -4.816 12.525 1.00 2.07 C ATOM 1063 NH1 ARG A 72 -3.083 -4.908 12.865 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -0.971 -5.800 12.844 1.00 2.59 N ATOM 0 H ARG A 72 0.435 -1.641 7.612 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.259 -2.488 7.462 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.679 -2.925 9.333 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.698 -1.220 9.737 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -3.152 -1.362 10.130 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -3.092 -3.079 9.782 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.584 -1.682 12.017 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -3.069 -2.592 12.211 1.00 1.03 H new ATOM 0 HE ARG A 72 -0.452 -3.825 11.363 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -3.739 -4.181 12.580 1.00 2.71 H new ATOM 0 HH12 ARG A 72 -3.410 -5.706 13.410 1.00 2.71 H new ATOM 0 HH21 ARG A 72 0.003 -5.764 12.544 1.00 2.59 H new ATOM 0 HH22 ARG A 72 -1.307 -6.594 13.390 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.674 0.734 7.887 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.233 2.077 7.784 1.00 0.28 C ATOM 1080 C GLU A 73 -2.750 2.314 6.379 1.00 0.25 C ATOM 1081 O GLU A 73 -3.811 2.903 6.185 1.00 0.26 O ATOM 1082 CB GLU A 73 -1.158 3.096 8.107 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.655 3.024 9.516 1.00 0.46 C ATOM 1084 CD GLU A 73 0.512 3.925 9.726 1.00 1.12 C ATOM 1085 OE1 GLU A 73 1.638 3.489 9.472 1.00 1.97 O ATOM 1086 OE2 GLU A 73 0.332 5.100 10.152 1.00 1.36 O ATOM 0 H GLU A 73 -0.667 0.719 8.048 1.00 0.24 H new ATOM 0 HA GLU A 73 -3.057 2.178 8.490 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.320 2.953 7.425 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.552 4.096 7.923 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -1.455 3.297 10.204 1.00 0.46 H new ATOM 0 HG3 GLU A 73 -0.371 1.998 9.750 1.00 0.46 H new ATOM 1093 N LEU A 74 -2.001 1.820 5.407 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.358 1.940 4.004 1.00 0.25 C ATOM 1095 C LEU A 74 -3.684 1.205 3.744 1.00 0.25 C ATOM 1096 O LEU A 74 -4.594 1.739 3.106 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.224 1.369 3.132 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.348 1.548 1.619 1.00 0.35 C ATOM 1099 CD1 LEU A 74 -1.414 3.020 1.252 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -0.175 0.881 0.917 1.00 0.88 C ATOM 0 H LEU A 74 -1.125 1.323 5.570 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.493 2.990 3.744 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.289 1.829 3.451 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.142 0.302 3.340 1.00 0.28 H new ATOM 0 HG LEU A 74 -2.273 1.075 1.291 1.00 0.35 H new ATOM 0 HD11 LEU A 74 -1.502 3.122 0.170 1.00 0.93 H new ATOM 0 HD12 LEU A 74 -2.280 3.476 1.731 1.00 0.93 H new ATOM 0 HD13 LEU A 74 -0.507 3.520 1.591 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -0.272 1.014 -0.160 1.00 0.88 H new ATOM 0 HD22 LEU A 74 0.757 1.334 1.256 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -0.168 -0.183 1.152 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.800 0.006 4.295 1.00 0.26 N ATOM 1113 CA LEU A 75 -5.007 -0.786 4.171 1.00 0.29 C ATOM 1114 C LEU A 75 -6.155 -0.134 4.927 1.00 0.29 C ATOM 1115 O LEU A 75 -7.290 -0.197 4.489 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.784 -2.226 4.669 1.00 0.34 C ATOM 1117 CG LEU A 75 -6.002 -3.166 4.621 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.554 -3.290 3.202 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.633 -4.534 5.169 1.00 0.45 C ATOM 0 H LEU A 75 -3.061 -0.441 4.838 1.00 0.26 H new ATOM 0 HA LEU A 75 -5.268 -0.833 3.114 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.985 -2.672 4.076 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -4.429 -2.180 5.699 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.784 -2.735 5.245 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -7.413 -3.961 3.203 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.861 -2.307 2.844 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.782 -3.691 2.545 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -6.503 -5.189 5.129 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.830 -4.962 4.569 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -5.301 -4.434 6.202 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.842 0.532 6.027 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.856 1.195 6.855 1.00 0.32 C ATOM 1133 C ASP A 76 -7.472 2.331 6.080 1.00 0.29 C ATOM 1134 O ASP A 76 -8.704 2.495 6.042 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.242 1.747 8.138 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.286 2.261 9.104 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -7.645 3.447 9.010 1.00 0.54 O ATOM 1138 OD2 ASP A 76 -7.765 1.505 9.969 1.00 0.60 O ATOM 0 H ASP A 76 -4.889 0.632 6.375 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.615 0.459 7.119 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.657 0.966 8.622 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.553 2.554 7.889 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.613 3.089 5.428 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.035 4.194 4.600 1.00 0.24 C ATOM 1145 C LEU A 77 -7.849 3.685 3.434 1.00 0.24 C ATOM 1146 O LEU A 77 -8.900 4.227 3.119 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.837 4.986 4.095 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.968 5.663 5.153 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.870 6.462 4.486 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.805 6.554 6.061 1.00 0.44 C ATOM 0 H LEU A 77 -5.603 2.954 5.459 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.652 4.858 5.205 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.205 4.314 3.514 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.200 5.753 3.411 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.515 4.890 5.773 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.255 6.942 5.248 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.250 5.797 3.885 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.313 7.224 3.845 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -5.161 7.023 6.805 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.293 7.325 5.465 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.562 5.952 6.564 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.395 2.598 2.830 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.109 2.009 1.725 1.00 0.25 C ATOM 1164 C ILE A 78 -9.420 1.385 2.191 1.00 0.29 C ATOM 1165 O ILE A 78 -10.381 1.367 1.463 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.242 1.021 0.893 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.105 1.790 0.209 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.073 0.274 -0.143 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.300 0.973 -0.769 1.00 0.32 C ATOM 0 H ILE A 78 -6.537 2.112 3.091 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.355 2.820 1.039 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.826 0.277 1.573 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.527 2.648 -0.314 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.435 2.181 0.975 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.431 -0.406 -0.703 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.854 -0.296 0.360 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.529 0.989 -0.828 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.518 1.595 -1.206 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -4.845 0.129 -0.250 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -5.954 0.604 -1.559 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.461 0.923 3.420 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.712 0.454 4.017 1.00 0.41 C ATOM 1183 C ASN A 79 -11.699 1.587 4.089 1.00 0.41 C ATOM 1184 O ASN A 79 -12.837 1.448 3.673 1.00 0.53 O ATOM 1185 CB ASN A 79 -10.520 -0.153 5.419 1.00 0.53 C ATOM 1186 CG ASN A 79 -10.230 -1.649 5.426 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -10.613 -2.355 6.361 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.537 -2.141 4.434 1.00 0.71 N ATOM 0 H ASN A 79 -8.649 0.858 4.033 1.00 0.33 H new ATOM 0 HA ASN A 79 -11.090 -0.340 3.374 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.700 0.365 5.916 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -11.418 0.033 6.008 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -9.300 -3.133 4.420 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -9.233 -1.533 3.673 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.223 2.735 4.545 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.068 3.902 4.659 1.00 0.45 C ATOM 1197 C GLY A 80 -12.470 4.442 3.302 1.00 0.43 C ATOM 1198 O GLY A 80 -13.542 5.016 3.140 1.00 0.55 O ATOM 0 H GLY A 80 -10.257 2.879 4.840 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -12.962 3.649 5.229 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.543 4.677 5.217 1.00 0.45 H new ATOM 1202 N ALA A 81 -11.610 4.248 2.334 1.00 0.34 N ATOM 1203 CA ALA A 81 -11.844 4.700 0.989 1.00 0.36 C ATOM 1204 C ALA A 81 -12.792 3.758 0.248 1.00 0.34 C ATOM 1205 O ALA A 81 -13.815 4.184 -0.261 1.00 0.42 O ATOM 1206 CB ALA A 81 -10.523 4.834 0.257 1.00 0.38 C ATOM 0 H ALA A 81 -10.720 3.767 2.461 1.00 0.34 H new ATOM 0 HA ALA A 81 -12.324 5.678 1.027 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -10.705 5.177 -0.762 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -9.891 5.555 0.775 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.022 3.866 0.230 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.463 2.475 0.236 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.251 1.456 -0.459 1.00 0.31 C ATOM 1214 C LEU A 82 -14.636 1.282 0.123 1.00 0.40 C ATOM 1215 O LEU A 82 -15.578 1.026 -0.607 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.537 0.102 -0.485 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.431 -0.106 -1.526 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.849 -1.492 -1.366 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -11.997 0.044 -2.928 1.00 0.41 C ATOM 0 H LEU A 82 -11.639 2.105 0.709 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.359 1.823 -1.480 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.104 -0.067 0.501 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.290 -0.670 -0.639 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.653 0.643 -1.375 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.062 -1.644 -2.105 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.432 -1.598 -0.365 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.633 -2.235 -1.513 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.203 -0.106 -3.659 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -12.780 -0.698 -3.086 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.415 1.044 -3.046 1.00 0.41 H new ATOM 1231 N ALA A 83 -14.767 1.410 1.432 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.071 1.269 2.074 1.00 0.56 C ATOM 1233 C ALA A 83 -16.958 2.447 1.735 1.00 0.67 C ATOM 1234 O ALA A 83 -18.193 2.345 1.733 1.00 0.80 O ATOM 1235 CB ALA A 83 -15.922 1.156 3.579 1.00 0.67 C ATOM 0 H ALA A 83 -13.997 1.610 2.070 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.533 0.356 1.699 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.906 1.052 4.035 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.316 0.283 3.820 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.436 2.052 3.965 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.332 3.554 1.424 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.035 4.755 1.117 1.00 1.04 C ATOM 1243 C GLU A 84 -17.365 4.784 -0.371 1.00 1.08 C ATOM 1244 O GLU A 84 -18.525 4.971 -0.759 1.00 1.41 O ATOM 1245 CB GLU A 84 -16.183 5.958 1.507 1.00 1.29 C ATOM 1246 CG GLU A 84 -16.935 7.264 1.545 1.00 1.69 C ATOM 1247 CD GLU A 84 -18.044 7.240 2.562 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -19.157 6.780 2.237 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -17.819 7.665 3.723 1.00 2.44 O ATOM 0 H GLU A 84 -15.317 3.639 1.379 1.00 0.78 H new ATOM 0 HA GLU A 84 -17.967 4.794 1.680 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -15.745 5.776 2.488 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -15.357 6.048 0.801 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -16.245 8.074 1.779 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -17.350 7.473 0.559 1.00 1.69 H new ATOM 1256 N ALA A 85 -16.354 4.576 -1.191 1.00 1.08 N ATOM 1257 CA ALA A 85 -16.507 4.570 -2.626 1.00 1.26 C ATOM 1258 C ALA A 85 -17.142 3.271 -3.069 1.00 1.86 C ATOM 1259 O ALA A 85 -16.468 2.247 -3.206 1.00 2.41 O ATOM 1260 CB ALA A 85 -15.164 4.777 -3.314 1.00 1.50 C ATOM 0 H ALA A 85 -15.399 4.406 -0.875 1.00 1.08 H new ATOM 0 HA ALA A 85 -17.159 5.395 -2.913 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -15.304 4.769 -4.395 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -14.743 5.735 -3.010 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -14.482 3.975 -3.030 1.00 1.50 H new ATOM 1266 N ALA A 86 -18.432 3.305 -3.235 1.00 2.51 N ATOM 1267 CA ALA A 86 -19.172 2.149 -3.631 1.00 3.40 C ATOM 1268 C ALA A 86 -19.411 2.193 -5.113 1.00 3.97 C ATOM 1269 O ALA A 86 -18.631 1.583 -5.855 1.00 4.31 O ATOM 1270 CB ALA A 86 -20.482 2.058 -2.872 1.00 4.16 C ATOM 1271 OXT ALA A 86 -20.364 2.861 -5.553 1.00 4.46 O ATOM 0 H ALA A 86 -19.000 4.141 -3.098 1.00 2.51 H new ATOM 0 HA ALA A 86 -18.593 1.257 -3.391 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -21.027 1.170 -3.192 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -20.279 1.994 -1.803 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -21.083 2.945 -3.075 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 8.954 11.495 -0.968 1.00 1.21 P HETATM 1279 O26 SXM A 87 10.375 11.920 -1.192 1.00 1.74 O HETATM 1280 O23 SXM A 87 8.248 11.982 0.246 1.00 1.80 O HETATM 1281 O27 SXM A 87 8.118 11.894 -2.230 1.00 1.38 O HETATM 1282 C28 SXM A 87 8.032 13.314 -2.566 1.00 1.45 C HETATM 1283 C29 SXM A 87 7.136 13.605 -3.796 1.00 1.80 C HETATM 1284 C30 SXM A 87 5.765 13.010 -3.525 1.00 2.11 C HETATM 1285 C31 SXM A 87 7.005 15.123 -3.949 1.00 2.36 C HETATM 1286 C32 SXM A 87 7.729 13.024 -5.158 1.00 2.39 C HETATM 1287 O33 SXM A 87 7.023 13.578 -6.300 1.00 2.90 O HETATM 1288 C34 SXM A 87 7.660 11.497 -5.267 1.00 3.07 C HETATM 1289 O35 SXM A 87 8.236 10.729 -4.500 1.00 3.59 O HETATM 1290 N36 SXM A 87 6.991 11.089 -6.299 1.00 3.60 N HETATM 1291 C37 SXM A 87 6.808 9.696 -6.655 1.00 4.62 C HETATM 1292 C38 SXM A 87 7.149 9.451 -8.104 1.00 5.30 C HETATM 1293 C39 SXM A 87 6.011 9.715 -9.070 1.00 5.85 C HETATM 1294 O40 SXM A 87 4.838 9.878 -8.688 1.00 6.03 O HETATM 1295 N41 SXM A 87 6.385 9.734 -10.325 1.00 6.44 N HETATM 1296 C42 SXM A 87 5.519 9.942 -11.461 1.00 7.23 C HETATM 1297 C43 SXM A 87 6.341 9.976 -12.718 1.00 7.98 C HETATM 1298 S1 SXM A 87 5.338 9.645 -14.068 1.00 8.65 S HETATM 1299 C1 SXM A 87 6.579 9.656 -15.286 1.00 9.38 C HETATM 1300 O1 SXM A 87 7.734 10.137 -15.113 1.00 9.42 O HETATM 1301 C2 SXM A 87 6.166 9.028 -16.615 1.00 10.27 C HETATM 1302 C3 SXM A 87 5.987 7.505 -16.611 1.00 10.74 C HETATM 1303 O3A SXM A 87 6.321 6.830 -15.603 1.00 10.77 O HETATM 1304 O3B SXM A 87 5.518 6.940 -17.635 1.00 11.31 O HETATM 0 HO3B SXM A 87 5.479 5.972 -17.486 1.00 11.31 H new HETATM 0 HO33 SXM A 87 7.575 13.481 -7.104 1.00 2.90 H new HETATM 0 HN41 SXM A 87 7.376 9.589 -10.517 1.00 6.44 H new HETATM 0 HN36 SXM A 87 6.565 11.794 -6.900 1.00 3.60 H new HETATM 0 H43A SXM A 87 6.810 10.953 -12.832 1.00 7.98 H new HETATM 0 H42A SXM A 87 4.779 9.143 -11.519 1.00 7.23 H new HETATM 0 H38A SXM A 87 7.995 10.082 -8.377 1.00 5.30 H new HETATM 0 H37A SXM A 87 7.436 9.071 -6.021 1.00 4.62 H new HETATM 0 H31B SXM A 87 6.552 15.542 -3.050 1.00 2.36 H new HETATM 0 H31A SXM A 87 7.993 15.561 -4.095 1.00 2.36 H new HETATM 0 H30B SXM A 87 5.859 11.935 -3.372 1.00 2.11 H new HETATM 0 H30A SXM A 87 5.340 13.468 -2.632 1.00 2.11 H new HETATM 0 H28A SXM A 87 7.643 13.860 -1.706 1.00 1.45 H new HETATM 0 H43 SXM A 87 7.144 9.241 -12.660 1.00 7.98 H new HETATM 0 H42 SXM A 87 4.970 10.877 -11.347 1.00 7.23 H new HETATM 0 H38 SXM A 87 7.473 8.417 -8.218 1.00 5.30 H new HETATM 0 H37 SXM A 87 5.775 9.403 -6.468 1.00 4.62 H new HETATM 0 H32 SXM A 87 8.779 13.316 -5.154 1.00 2.39 H new HETATM 0 H31 SXM A 87 6.377 15.349 -4.811 1.00 2.36 H new HETATM 0 H30 SXM A 87 5.111 13.200 -4.376 1.00 2.11 H new HETATM 0 H2A SXM A 87 5.228 9.483 -16.934 1.00 10.27 H new HETATM 0 H28 SXM A 87 9.035 13.695 -2.759 1.00 1.45 H new HETATM 0 H2 SXM A 87 6.916 9.284 -17.364 1.00 10.27 H new