USER MOD reduce.3.24.130724 H: found=0, std=0, add=656, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 656 hydrogens (27 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 SER OG : rot 82:sc= 2.35 USER MOD Set 1.2: A 40 TYR OH : rot 42:sc= 2.24 USER MOD Set 1.3: A 48 THR OG1 : rot -27:sc= 0.399 USER MOD Single : A 1 MET CE :methyl 160:sc= -0.093 (180deg=-0.612) USER MOD Single : A 1 MET N :NH3+ -169:sc=-0.00777 (180deg=-0.157) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0686 USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00267 USER MOD Single : A 24 THR OG1 : rot 34:sc= 1.25 USER MOD Single : A 27 SER OG : rot -22:sc= 1.11 USER MOD Single : A 46 MET CE :methyl 180:sc= -0.436 (180deg=-0.436) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot -134:sc= 1.95 USER MOD Single : A 59 SER OG : rot 180:sc= -0.0032 USER MOD Single : A 70 THR OG1 : rot -170:sc= -0.248 USER MOD Single : A 79 ASN : amide:sc= 0.868 K(o=0.87,f=-10!) USER MOD Single : A 87 PSR O33 : rot -124:sc= 0.31 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 19.482 8.547 -0.687 1.00 3.26 N ATOM 2 CA MET A 1 19.441 7.531 -1.741 1.00 3.05 C ATOM 3 C MET A 1 18.183 6.710 -1.571 1.00 2.56 C ATOM 4 O MET A 1 17.364 6.616 -2.482 1.00 2.94 O ATOM 5 CB MET A 1 20.679 6.626 -1.687 1.00 3.74 C ATOM 6 CG MET A 1 21.993 7.360 -1.904 1.00 4.31 C ATOM 7 SD MET A 1 23.429 6.272 -1.813 1.00 5.28 S ATOM 8 CE MET A 1 23.101 5.156 -3.179 1.00 5.97 C ATOM 0 H1 MET A 1 20.235 9.233 -0.896 1.00 3.26 H new ATOM 0 H2 MET A 1 18.567 9.039 -0.644 1.00 3.26 H new ATOM 0 H3 MET A 1 19.673 8.091 0.228 1.00 3.26 H new ATOM 0 HA MET A 1 19.438 8.023 -2.713 1.00 3.05 H new ATOM 0 HB2 MET A 1 20.709 6.127 -0.718 1.00 3.74 H new ATOM 0 HB3 MET A 1 20.580 5.848 -2.444 1.00 3.74 H new ATOM 0 HG2 MET A 1 21.974 7.848 -2.879 1.00 4.31 H new ATOM 0 HG3 MET A 1 22.092 8.147 -1.156 1.00 4.31 H new ATOM 0 HE1 MET A 1 24.028 4.667 -3.480 1.00 5.97 H new ATOM 0 HE2 MET A 1 22.378 4.402 -2.868 1.00 5.97 H new ATOM 0 HE3 MET A 1 22.698 5.720 -4.021 1.00 5.97 H new ATOM 20 N ALA A 2 18.015 6.137 -0.392 1.00 2.10 N ATOM 21 CA ALA A 2 16.818 5.400 -0.069 1.00 1.73 C ATOM 22 C ALA A 2 15.685 6.387 0.141 1.00 1.51 C ATOM 23 O ALA A 2 15.580 7.028 1.195 1.00 1.50 O ATOM 24 CB ALA A 2 17.030 4.540 1.173 1.00 1.60 C ATOM 0 H ALA A 2 18.703 6.172 0.360 1.00 2.10 H new ATOM 0 HA ALA A 2 16.568 4.727 -0.889 1.00 1.73 H new ATOM 0 HB1 ALA A 2 16.114 3.993 1.398 1.00 1.60 H new ATOM 0 HB2 ALA A 2 17.840 3.833 0.992 1.00 1.60 H new ATOM 0 HB3 ALA A 2 17.288 5.178 2.018 1.00 1.60 H new ATOM 30 N THR A 3 14.915 6.576 -0.892 1.00 1.47 N ATOM 31 CA THR A 3 13.818 7.489 -0.866 1.00 1.37 C ATOM 32 C THR A 3 12.605 6.779 -0.231 1.00 1.07 C ATOM 33 O THR A 3 12.002 5.888 -0.816 1.00 1.10 O ATOM 34 CB THR A 3 13.541 7.995 -2.342 1.00 1.63 C ATOM 35 OG1 THR A 3 12.440 8.916 -2.415 1.00 2.22 O ATOM 36 CG2 THR A 3 13.343 6.850 -3.346 1.00 2.02 C ATOM 0 H THR A 3 15.036 6.094 -1.783 1.00 1.47 H new ATOM 0 HA THR A 3 14.035 8.369 -0.260 1.00 1.37 H new ATOM 0 HB THR A 3 14.447 8.529 -2.627 1.00 1.63 H new ATOM 0 HG1 THR A 3 12.311 9.199 -3.344 1.00 2.22 H new ATOM 0 HG21 THR A 3 13.157 7.263 -4.337 1.00 2.02 H new ATOM 0 HG22 THR A 3 14.240 6.231 -3.373 1.00 2.02 H new ATOM 0 HG23 THR A 3 12.491 6.242 -3.041 1.00 2.02 H new ATOM 44 N LEU A 4 12.302 7.147 0.994 1.00 0.91 N ATOM 45 CA LEU A 4 11.233 6.516 1.727 1.00 0.65 C ATOM 46 C LEU A 4 9.917 7.194 1.452 1.00 0.63 C ATOM 47 O LEU A 4 9.870 8.363 1.044 1.00 0.84 O ATOM 48 CB LEU A 4 11.534 6.476 3.226 1.00 0.62 C ATOM 49 CG LEU A 4 12.788 5.688 3.626 1.00 0.65 C ATOM 50 CD1 LEU A 4 12.946 5.666 5.127 1.00 0.80 C ATOM 51 CD2 LEU A 4 12.730 4.270 3.082 1.00 0.51 C ATOM 0 H LEU A 4 12.786 7.886 1.504 1.00 0.91 H new ATOM 0 HA LEU A 4 11.156 5.485 1.381 1.00 0.65 H new ATOM 0 HB2 LEU A 4 11.639 7.500 3.585 1.00 0.62 H new ATOM 0 HB3 LEU A 4 10.675 6.044 3.740 1.00 0.62 H new ATOM 0 HG LEU A 4 13.654 6.188 3.193 1.00 0.65 H new ATOM 0 HD11 LEU A 4 13.841 5.102 5.390 1.00 0.80 H new ATOM 0 HD12 LEU A 4 13.038 6.687 5.498 1.00 0.80 H new ATOM 0 HD13 LEU A 4 12.074 5.193 5.578 1.00 0.80 H new ATOM 0 HD21 LEU A 4 13.629 3.730 3.378 1.00 0.51 H new ATOM 0 HD22 LEU A 4 11.853 3.762 3.483 1.00 0.51 H new ATOM 0 HD23 LEU A 4 12.666 4.300 1.994 1.00 0.51 H new ATOM 63 N LEU A 5 8.863 6.477 1.651 1.00 0.44 N ATOM 64 CA LEU A 5 7.551 6.956 1.342 1.00 0.40 C ATOM 65 C LEU A 5 6.855 7.516 2.547 1.00 0.35 C ATOM 66 O LEU A 5 6.884 6.920 3.639 1.00 0.41 O ATOM 67 CB LEU A 5 6.718 5.839 0.744 1.00 0.41 C ATOM 68 CG LEU A 5 7.253 5.243 -0.543 1.00 0.59 C ATOM 69 CD1 LEU A 5 6.306 4.188 -1.085 1.00 0.72 C ATOM 70 CD2 LEU A 5 7.484 6.336 -1.558 1.00 0.81 C ATOM 0 H LEU A 5 8.884 5.533 2.036 1.00 0.44 H new ATOM 0 HA LEU A 5 7.662 7.764 0.619 1.00 0.40 H new ATOM 0 HB2 LEU A 5 6.627 5.042 1.482 1.00 0.41 H new ATOM 0 HB3 LEU A 5 5.713 6.218 0.558 1.00 0.41 H new ATOM 0 HG LEU A 5 8.205 4.755 -0.334 1.00 0.59 H new ATOM 0 HD11 LEU A 5 6.712 3.775 -2.009 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.191 3.391 -0.351 1.00 0.72 H new ATOM 0 HD13 LEU A 5 5.334 4.640 -1.285 1.00 0.72 H new ATOM 0 HD21 LEU A 5 7.868 5.901 -2.480 1.00 0.81 H new ATOM 0 HD22 LEU A 5 6.543 6.847 -1.763 1.00 0.81 H new ATOM 0 HD23 LEU A 5 8.207 7.051 -1.165 1.00 0.81 H new ATOM 82 N THR A 6 6.261 8.663 2.367 1.00 0.37 N ATOM 83 CA THR A 6 5.451 9.259 3.372 1.00 0.42 C ATOM 84 C THR A 6 3.982 8.964 3.071 1.00 0.35 C ATOM 85 O THR A 6 3.657 8.401 2.000 1.00 0.34 O ATOM 86 CB THR A 6 5.685 10.791 3.471 1.00 0.59 C ATOM 87 OG1 THR A 6 5.519 11.398 2.173 1.00 0.65 O ATOM 88 CG2 THR A 6 7.075 11.101 3.993 1.00 0.72 C ATOM 0 H THR A 6 6.331 9.209 1.508 1.00 0.37 H new ATOM 0 HA THR A 6 5.727 8.830 4.335 1.00 0.42 H new ATOM 0 HB THR A 6 4.953 11.198 4.168 1.00 0.59 H new ATOM 0 HG1 THR A 6 5.666 12.364 2.243 1.00 0.65 H new ATOM 0 HG21 THR A 6 7.209 12.181 4.051 1.00 0.72 H new ATOM 0 HG22 THR A 6 7.196 10.666 4.985 1.00 0.72 H new ATOM 0 HG23 THR A 6 7.820 10.679 3.318 1.00 0.72 H new ATOM 96 N THR A 7 3.113 9.342 3.982 1.00 0.40 N ATOM 97 CA THR A 7 1.687 9.145 3.856 1.00 0.43 C ATOM 98 C THR A 7 1.135 9.759 2.546 1.00 0.41 C ATOM 99 O THR A 7 0.304 9.160 1.883 1.00 0.43 O ATOM 100 CB THR A 7 1.011 9.786 5.057 1.00 0.58 C ATOM 101 OG1 THR A 7 1.799 9.474 6.223 1.00 0.69 O ATOM 102 CG2 THR A 7 -0.385 9.215 5.238 1.00 0.66 C ATOM 0 H THR A 7 3.384 9.805 4.849 1.00 0.40 H new ATOM 0 HA THR A 7 1.479 8.076 3.821 1.00 0.43 H new ATOM 0 HB THR A 7 0.934 10.863 4.911 1.00 0.58 H new ATOM 0 HG1 THR A 7 1.386 9.878 7.015 1.00 0.69 H new ATOM 0 HG21 THR A 7 -0.860 9.681 6.101 1.00 0.66 H new ATOM 0 HG22 THR A 7 -0.978 9.415 4.346 1.00 0.66 H new ATOM 0 HG23 THR A 7 -0.320 8.139 5.397 1.00 0.66 H new ATOM 110 N ASP A 8 1.634 10.940 2.190 1.00 0.44 N ATOM 111 CA ASP A 8 1.185 11.680 0.999 1.00 0.51 C ATOM 112 C ASP A 8 1.346 10.901 -0.285 1.00 0.47 C ATOM 113 O ASP A 8 0.404 10.814 -1.088 1.00 0.52 O ATOM 114 CB ASP A 8 1.906 13.015 0.874 1.00 0.63 C ATOM 115 CG ASP A 8 1.504 13.995 1.934 1.00 1.46 C ATOM 116 OD1 ASP A 8 2.050 13.928 3.051 1.00 2.38 O ATOM 117 OD2 ASP A 8 0.643 14.869 1.666 1.00 1.63 O ATOM 0 H ASP A 8 2.364 11.418 2.717 1.00 0.44 H new ATOM 0 HA ASP A 8 0.119 11.850 1.147 1.00 0.51 H new ATOM 0 HB2 ASP A 8 2.982 12.848 0.929 1.00 0.63 H new ATOM 0 HB3 ASP A 8 1.700 13.443 -0.107 1.00 0.63 H new ATOM 122 N ASP A 9 2.526 10.341 -0.496 1.00 0.45 N ATOM 123 CA ASP A 9 2.790 9.581 -1.720 1.00 0.49 C ATOM 124 C ASP A 9 1.992 8.300 -1.718 1.00 0.47 C ATOM 125 O ASP A 9 1.379 7.932 -2.724 1.00 0.56 O ATOM 126 CB ASP A 9 4.278 9.267 -1.891 1.00 0.60 C ATOM 127 CG ASP A 9 4.568 8.639 -3.247 1.00 1.11 C ATOM 128 OD1 ASP A 9 4.665 9.389 -4.241 1.00 1.08 O ATOM 129 OD2 ASP A 9 4.714 7.415 -3.347 1.00 2.00 O ATOM 0 H ASP A 9 3.312 10.393 0.152 1.00 0.45 H new ATOM 0 HA ASP A 9 2.484 10.202 -2.562 1.00 0.49 H new ATOM 0 HB2 ASP A 9 4.858 10.183 -1.783 1.00 0.60 H new ATOM 0 HB3 ASP A 9 4.600 8.590 -1.100 1.00 0.60 H new ATOM 134 N LEU A 10 1.939 7.675 -0.549 1.00 0.42 N ATOM 135 CA LEU A 10 1.231 6.418 -0.362 1.00 0.44 C ATOM 136 C LEU A 10 -0.265 6.607 -0.604 1.00 0.42 C ATOM 137 O LEU A 10 -0.918 5.744 -1.191 1.00 0.50 O ATOM 138 CB LEU A 10 1.441 5.904 1.065 1.00 0.45 C ATOM 139 CG LEU A 10 0.767 4.572 1.397 1.00 0.48 C ATOM 140 CD1 LEU A 10 1.440 3.415 0.676 1.00 0.66 C ATOM 141 CD2 LEU A 10 0.720 4.340 2.887 1.00 0.80 C ATOM 0 H LEU A 10 2.387 8.027 0.297 1.00 0.42 H new ATOM 0 HA LEU A 10 1.625 5.695 -1.077 1.00 0.44 H new ATOM 0 HB2 LEU A 10 2.512 5.802 1.241 1.00 0.45 H new ATOM 0 HB3 LEU A 10 1.075 6.659 1.761 1.00 0.45 H new ATOM 0 HG LEU A 10 -0.261 4.625 1.039 1.00 0.48 H new ATOM 0 HD11 LEU A 10 0.937 2.483 0.934 1.00 0.66 H new ATOM 0 HD12 LEU A 10 1.381 3.573 -0.401 1.00 0.66 H new ATOM 0 HD13 LEU A 10 2.486 3.358 0.977 1.00 0.66 H new ATOM 0 HD21 LEU A 10 0.235 3.385 3.091 1.00 0.80 H new ATOM 0 HD22 LEU A 10 1.735 4.324 3.285 1.00 0.80 H new ATOM 0 HD23 LEU A 10 0.156 5.142 3.363 1.00 0.80 H new ATOM 153 N ARG A 11 -0.793 7.748 -0.152 1.00 0.40 N ATOM 154 CA ARG A 11 -2.210 8.080 -0.285 1.00 0.41 C ATOM 155 C ARG A 11 -2.642 7.961 -1.729 1.00 0.40 C ATOM 156 O ARG A 11 -3.682 7.398 -2.017 1.00 0.42 O ATOM 157 CB ARG A 11 -2.519 9.499 0.221 1.00 0.48 C ATOM 158 CG ARG A 11 -4.000 9.719 0.518 1.00 0.58 C ATOM 159 CD ARG A 11 -4.330 11.167 0.854 1.00 0.72 C ATOM 160 NE ARG A 11 -4.325 12.020 -0.335 1.00 1.24 N ATOM 161 CZ ARG A 11 -4.979 13.187 -0.453 1.00 1.74 C ATOM 162 NH1 ARG A 11 -5.618 13.715 0.593 1.00 2.01 N ATOM 163 NH2 ARG A 11 -4.978 13.834 -1.613 1.00 2.57 N ATOM 0 H ARG A 11 -0.245 8.469 0.318 1.00 0.40 H new ATOM 0 HA ARG A 11 -2.765 7.371 0.330 1.00 0.41 H new ATOM 0 HB2 ARG A 11 -1.941 9.690 1.125 1.00 0.48 H new ATOM 0 HB3 ARG A 11 -2.193 10.224 -0.525 1.00 0.48 H new ATOM 0 HG2 ARG A 11 -4.588 9.409 -0.346 1.00 0.58 H new ATOM 0 HG3 ARG A 11 -4.297 9.082 1.351 1.00 0.58 H new ATOM 0 HD2 ARG A 11 -5.309 11.215 1.330 1.00 0.72 H new ATOM 0 HD3 ARG A 11 -3.606 11.546 1.575 1.00 0.72 H new ATOM 0 HE ARG A 11 -3.782 11.703 -1.138 1.00 1.24 H new ATOM 0 HH11 ARG A 11 -5.612 13.232 1.491 1.00 2.01 H new ATOM 0 HH12 ARG A 11 -6.112 14.602 0.494 1.00 2.01 H new ATOM 0 HH21 ARG A 11 -4.481 13.444 -2.414 1.00 2.57 H new ATOM 0 HH22 ARG A 11 -5.475 14.720 -1.703 1.00 2.57 H new ATOM 177 N ARG A 12 -1.802 8.471 -2.626 1.00 0.43 N ATOM 178 CA ARG A 12 -2.071 8.448 -4.061 1.00 0.49 C ATOM 179 C ARG A 12 -2.250 7.035 -4.564 1.00 0.49 C ATOM 180 O ARG A 12 -3.149 6.763 -5.356 1.00 0.59 O ATOM 181 CB ARG A 12 -0.976 9.155 -4.851 1.00 0.64 C ATOM 182 CG ARG A 12 -0.764 10.589 -4.431 1.00 0.85 C ATOM 183 CD ARG A 12 0.166 11.321 -5.375 1.00 1.00 C ATOM 184 NE ARG A 12 1.516 10.738 -5.427 1.00 1.77 N ATOM 185 CZ ARG A 12 2.364 10.892 -6.457 1.00 2.43 C ATOM 186 NH1 ARG A 12 1.941 11.400 -7.611 1.00 2.51 N ATOM 187 NH2 ARG A 12 3.613 10.486 -6.345 1.00 3.48 N ATOM 0 H ARG A 12 -0.916 8.912 -2.379 1.00 0.43 H new ATOM 0 HA ARG A 12 -3.004 8.990 -4.217 1.00 0.49 H new ATOM 0 HB2 ARG A 12 -0.041 8.607 -4.732 1.00 0.64 H new ATOM 0 HB3 ARG A 12 -1.228 9.128 -5.911 1.00 0.64 H new ATOM 0 HG2 ARG A 12 -1.725 11.103 -4.396 1.00 0.85 H new ATOM 0 HG3 ARG A 12 -0.352 10.615 -3.422 1.00 0.85 H new ATOM 0 HD2 ARG A 12 -0.264 11.314 -6.376 1.00 1.00 H new ATOM 0 HD3 ARG A 12 0.239 12.364 -5.066 1.00 1.00 H new ATOM 0 HE ARG A 12 1.827 10.182 -4.631 1.00 1.77 H new ATOM 0 HH11 ARG A 12 0.965 11.676 -7.719 1.00 2.51 H new ATOM 0 HH12 ARG A 12 2.592 11.513 -8.388 1.00 2.51 H new ATOM 0 HH21 ARG A 12 3.934 10.056 -5.477 1.00 3.48 H new ATOM 0 HH22 ARG A 12 4.259 10.602 -7.126 1.00 3.48 H new ATOM 201 N ALA A 13 -1.417 6.140 -4.075 1.00 0.50 N ATOM 202 CA ALA A 13 -1.486 4.739 -4.457 1.00 0.59 C ATOM 203 C ALA A 13 -2.788 4.113 -3.956 1.00 0.55 C ATOM 204 O ALA A 13 -3.494 3.454 -4.713 1.00 0.65 O ATOM 205 CB ALA A 13 -0.280 3.979 -3.931 1.00 0.70 C ATOM 0 H ALA A 13 -0.678 6.357 -3.407 1.00 0.50 H new ATOM 0 HA ALA A 13 -1.474 4.676 -5.545 1.00 0.59 H new ATOM 0 HB1 ALA A 13 -0.351 2.933 -4.228 1.00 0.70 H new ATOM 0 HB2 ALA A 13 0.631 4.412 -4.344 1.00 0.70 H new ATOM 0 HB3 ALA A 13 -0.253 4.046 -2.843 1.00 0.70 H new ATOM 211 N LEU A 14 -3.116 4.374 -2.693 1.00 0.47 N ATOM 212 CA LEU A 14 -4.353 3.864 -2.083 1.00 0.48 C ATOM 213 C LEU A 14 -5.598 4.467 -2.742 1.00 0.53 C ATOM 214 O LEU A 14 -6.641 3.833 -2.829 1.00 0.70 O ATOM 215 CB LEU A 14 -4.384 4.094 -0.559 1.00 0.48 C ATOM 216 CG LEU A 14 -3.624 3.096 0.347 1.00 0.56 C ATOM 217 CD1 LEU A 14 -4.160 1.692 0.195 1.00 0.52 C ATOM 218 CD2 LEU A 14 -2.138 3.121 0.103 1.00 0.92 C ATOM 0 H LEU A 14 -2.543 4.938 -2.065 1.00 0.47 H new ATOM 0 HA LEU A 14 -4.363 2.788 -2.257 1.00 0.48 H new ATOM 0 HB2 LEU A 14 -3.986 5.090 -0.364 1.00 0.48 H new ATOM 0 HB3 LEU A 14 -5.428 4.101 -0.245 1.00 0.48 H new ATOM 0 HG LEU A 14 -3.794 3.420 1.374 1.00 0.56 H new ATOM 0 HD11 LEU A 14 -3.603 1.018 0.846 1.00 0.52 H new ATOM 0 HD12 LEU A 14 -5.215 1.673 0.470 1.00 0.52 H new ATOM 0 HD13 LEU A 14 -4.050 1.371 -0.841 1.00 0.52 H new ATOM 0 HD21 LEU A 14 -1.649 2.404 0.762 1.00 0.92 H new ATOM 0 HD22 LEU A 14 -1.935 2.857 -0.935 1.00 0.92 H new ATOM 0 HD23 LEU A 14 -1.753 4.121 0.305 1.00 0.92 H new ATOM 230 N VAL A 15 -5.517 5.705 -3.117 1.00 0.49 N ATOM 231 CA VAL A 15 -6.569 6.322 -3.892 1.00 0.60 C ATOM 232 C VAL A 15 -6.699 5.594 -5.261 1.00 0.66 C ATOM 233 O VAL A 15 -7.768 5.106 -5.609 1.00 0.87 O ATOM 234 CB VAL A 15 -6.319 7.854 -4.044 1.00 0.64 C ATOM 235 CG1 VAL A 15 -7.245 8.469 -5.064 1.00 0.88 C ATOM 236 CG2 VAL A 15 -6.532 8.545 -2.704 1.00 0.84 C ATOM 0 H VAL A 15 -4.731 6.319 -2.902 1.00 0.49 H new ATOM 0 HA VAL A 15 -7.521 6.219 -3.371 1.00 0.60 H new ATOM 0 HB VAL A 15 -5.292 7.990 -4.383 1.00 0.64 H new ATOM 0 HG11 VAL A 15 -7.042 9.537 -5.143 1.00 0.88 H new ATOM 0 HG12 VAL A 15 -7.084 7.997 -6.033 1.00 0.88 H new ATOM 0 HG13 VAL A 15 -8.279 8.318 -4.754 1.00 0.88 H new ATOM 0 HG21 VAL A 15 -6.356 9.615 -2.814 1.00 0.84 H new ATOM 0 HG22 VAL A 15 -7.555 8.378 -2.367 1.00 0.84 H new ATOM 0 HG23 VAL A 15 -5.837 8.137 -1.970 1.00 0.84 H new ATOM 246 N GLU A 16 -5.580 5.488 -5.970 1.00 0.64 N ATOM 247 CA GLU A 16 -5.479 4.864 -7.306 1.00 0.77 C ATOM 248 C GLU A 16 -6.111 3.454 -7.369 1.00 0.70 C ATOM 249 O GLU A 16 -6.987 3.195 -8.198 1.00 0.81 O ATOM 250 CB GLU A 16 -3.994 4.754 -7.688 1.00 0.95 C ATOM 251 CG GLU A 16 -3.715 4.089 -9.027 1.00 1.63 C ATOM 252 CD GLU A 16 -4.153 4.916 -10.202 1.00 1.66 C ATOM 253 OE1 GLU A 16 -5.333 4.860 -10.545 1.00 2.10 O ATOM 254 OE2 GLU A 16 -3.329 5.656 -10.781 1.00 1.92 O ATOM 0 H GLU A 16 -4.686 5.841 -5.630 1.00 0.64 H new ATOM 0 HA GLU A 16 -6.031 5.498 -8.000 1.00 0.77 H new ATOM 0 HB2 GLU A 16 -3.564 5.756 -7.702 1.00 0.95 H new ATOM 0 HB3 GLU A 16 -3.476 4.195 -6.909 1.00 0.95 H new ATOM 0 HG2 GLU A 16 -2.647 3.889 -9.110 1.00 1.63 H new ATOM 0 HG3 GLU A 16 -4.223 3.125 -9.060 1.00 1.63 H new ATOM 261 N SER A 17 -5.700 2.567 -6.486 1.00 0.58 N ATOM 262 CA SER A 17 -6.165 1.192 -6.534 1.00 0.61 C ATOM 263 C SER A 17 -7.615 1.015 -6.070 1.00 0.69 C ATOM 264 O SER A 17 -8.239 -0.024 -6.330 1.00 0.82 O ATOM 265 CB SER A 17 -5.184 0.293 -5.800 1.00 0.57 C ATOM 266 OG SER A 17 -4.759 0.898 -4.597 1.00 1.00 O ATOM 0 H SER A 17 -5.048 2.770 -5.729 1.00 0.58 H new ATOM 0 HA SER A 17 -6.190 0.886 -7.580 1.00 0.61 H new ATOM 0 HB2 SER A 17 -5.653 -0.667 -5.584 1.00 0.57 H new ATOM 0 HB3 SER A 17 -4.322 0.091 -6.436 1.00 0.57 H new ATOM 0 HG SER A 17 -5.430 0.745 -3.899 1.00 1.00 H new ATOM 272 N ALA A 18 -8.150 2.024 -5.412 1.00 0.78 N ATOM 273 CA ALA A 18 -9.532 1.991 -4.976 1.00 0.97 C ATOM 274 C ALA A 18 -10.417 2.599 -6.051 1.00 1.13 C ATOM 275 O ALA A 18 -11.547 2.150 -6.293 1.00 1.49 O ATOM 276 CB ALA A 18 -9.691 2.759 -3.677 1.00 1.11 C ATOM 0 H ALA A 18 -7.648 2.878 -5.167 1.00 0.78 H new ATOM 0 HA ALA A 18 -9.829 0.956 -4.806 1.00 0.97 H new ATOM 0 HB1 ALA A 18 -10.734 2.727 -3.360 1.00 1.11 H new ATOM 0 HB2 ALA A 18 -9.064 2.307 -2.908 1.00 1.11 H new ATOM 0 HB3 ALA A 18 -9.390 3.796 -3.828 1.00 1.11 H new ATOM 282 N GLY A 19 -9.880 3.611 -6.687 1.00 1.13 N ATOM 283 CA GLY A 19 -10.558 4.330 -7.712 1.00 1.48 C ATOM 284 C GLY A 19 -10.205 5.779 -7.583 1.00 1.60 C ATOM 285 O GLY A 19 -10.821 6.495 -6.812 1.00 2.02 O ATOM 0 H GLY A 19 -8.940 3.957 -6.495 1.00 1.13 H new ATOM 0 HA2 GLY A 19 -10.269 3.955 -8.694 1.00 1.48 H new ATOM 0 HA3 GLY A 19 -11.636 4.192 -7.623 1.00 1.48 H new ATOM 289 N GLU A 20 -9.199 6.209 -8.326 1.00 2.22 N ATOM 290 CA GLU A 20 -8.672 7.570 -8.217 1.00 3.33 C ATOM 291 C GLU A 20 -9.682 8.610 -8.673 1.00 3.66 C ATOM 292 O GLU A 20 -9.638 9.790 -8.290 1.00 4.35 O ATOM 293 CB GLU A 20 -7.321 7.693 -8.932 1.00 4.13 C ATOM 294 CG GLU A 20 -6.672 9.057 -8.827 1.00 5.10 C ATOM 295 CD GLU A 20 -5.320 9.103 -9.467 1.00 5.65 C ATOM 296 OE1 GLU A 20 -5.240 9.044 -10.700 1.00 5.97 O ATOM 297 OE2 GLU A 20 -4.307 9.161 -8.737 1.00 6.03 O ATOM 0 H GLU A 20 -8.723 5.632 -9.020 1.00 2.22 H new ATOM 0 HA GLU A 20 -8.492 7.778 -7.162 1.00 3.33 H new ATOM 0 HB2 GLU A 20 -6.639 6.948 -8.522 1.00 4.13 H new ATOM 0 HB3 GLU A 20 -7.460 7.452 -9.986 1.00 4.13 H new ATOM 0 HG2 GLU A 20 -7.317 9.799 -9.297 1.00 5.10 H new ATOM 0 HG3 GLU A 20 -6.582 9.332 -7.776 1.00 5.10 H new ATOM 304 N THR A 21 -10.549 8.185 -9.482 1.00 3.56 N ATOM 305 CA THR A 21 -11.649 8.973 -9.933 1.00 4.12 C ATOM 306 C THR A 21 -12.880 8.077 -9.985 1.00 3.91 C ATOM 307 O THR A 21 -13.263 7.547 -11.033 1.00 4.42 O ATOM 308 CB THR A 21 -11.340 9.639 -11.295 1.00 4.95 C ATOM 309 OG1 THR A 21 -10.113 10.401 -11.150 1.00 5.36 O ATOM 310 CG2 THR A 21 -12.462 10.590 -11.707 1.00 5.71 C ATOM 0 H THR A 21 -10.530 7.244 -9.876 1.00 3.56 H new ATOM 0 HA THR A 21 -11.837 9.794 -9.241 1.00 4.12 H new ATOM 0 HB THR A 21 -11.244 8.868 -12.059 1.00 4.95 H new ATOM 0 HG1 THR A 21 -9.894 10.833 -12.002 1.00 5.36 H new ATOM 0 HG21 THR A 21 -12.219 11.044 -12.668 1.00 5.71 H new ATOM 0 HG22 THR A 21 -13.396 10.035 -11.794 1.00 5.71 H new ATOM 0 HG23 THR A 21 -12.572 11.370 -10.954 1.00 5.71 H new ATOM 318 N ASP A 22 -13.386 7.791 -8.816 1.00 3.55 N ATOM 319 CA ASP A 22 -14.537 6.923 -8.656 1.00 3.80 C ATOM 320 C ASP A 22 -15.569 7.543 -7.733 1.00 3.75 C ATOM 321 O ASP A 22 -16.766 7.487 -7.991 1.00 4.22 O ATOM 322 CB ASP A 22 -14.113 5.564 -8.096 1.00 4.39 C ATOM 323 CG ASP A 22 -15.305 4.682 -7.810 1.00 4.93 C ATOM 324 OD1 ASP A 22 -15.752 3.957 -8.710 1.00 5.42 O ATOM 325 OD2 ASP A 22 -15.804 4.677 -6.660 1.00 5.23 O ATOM 0 H ASP A 22 -13.014 8.153 -7.938 1.00 3.55 H new ATOM 0 HA ASP A 22 -14.982 6.788 -9.642 1.00 3.80 H new ATOM 0 HB2 ASP A 22 -13.454 5.066 -8.808 1.00 4.39 H new ATOM 0 HB3 ASP A 22 -13.540 5.710 -7.180 1.00 4.39 H new ATOM 330 N GLY A 23 -15.110 8.099 -6.649 1.00 3.52 N ATOM 331 CA GLY A 23 -16.009 8.698 -5.698 1.00 3.84 C ATOM 332 C GLY A 23 -16.145 7.851 -4.460 1.00 3.68 C ATOM 333 O GLY A 23 -16.194 8.367 -3.348 1.00 3.96 O ATOM 0 H GLY A 23 -14.122 8.152 -6.400 1.00 3.52 H new ATOM 0 HA2 GLY A 23 -15.645 9.688 -5.425 1.00 3.84 H new ATOM 0 HA3 GLY A 23 -16.988 8.834 -6.157 1.00 3.84 H new ATOM 337 N THR A 24 -16.192 6.550 -4.635 1.00 3.64 N ATOM 338 CA THR A 24 -16.293 5.654 -3.518 1.00 3.82 C ATOM 339 C THR A 24 -14.984 4.934 -3.260 1.00 3.09 C ATOM 340 O THR A 24 -14.849 3.713 -3.441 1.00 3.70 O ATOM 341 CB THR A 24 -17.503 4.691 -3.615 1.00 5.01 C ATOM 342 OG1 THR A 24 -17.690 4.216 -4.971 1.00 5.50 O ATOM 343 CG2 THR A 24 -18.763 5.382 -3.129 1.00 5.84 C ATOM 0 H THR A 24 -16.161 6.092 -5.546 1.00 3.64 H new ATOM 0 HA THR A 24 -16.493 6.271 -2.642 1.00 3.82 H new ATOM 0 HB THR A 24 -17.298 3.830 -2.979 1.00 5.01 H new ATOM 0 HG1 THR A 24 -16.818 4.128 -5.410 1.00 5.50 H new ATOM 0 HG21 THR A 24 -19.606 4.695 -3.202 1.00 5.84 H new ATOM 0 HG22 THR A 24 -18.633 5.688 -2.091 1.00 5.84 H new ATOM 0 HG23 THR A 24 -18.957 6.261 -3.744 1.00 5.84 H new ATOM 351 N ASP A 25 -14.008 5.728 -2.935 1.00 2.19 N ATOM 352 CA ASP A 25 -12.688 5.276 -2.598 1.00 1.95 C ATOM 353 C ASP A 25 -12.367 5.797 -1.213 1.00 1.67 C ATOM 354 O ASP A 25 -13.226 6.404 -0.567 1.00 2.10 O ATOM 355 CB ASP A 25 -11.653 5.787 -3.619 1.00 2.07 C ATOM 356 CG ASP A 25 -11.539 7.294 -3.655 1.00 2.73 C ATOM 357 OD1 ASP A 25 -12.442 7.969 -4.203 1.00 3.15 O ATOM 358 OD2 ASP A 25 -10.534 7.842 -3.146 1.00 3.29 O ATOM 0 H ASP A 25 -14.110 6.742 -2.895 1.00 2.19 H new ATOM 0 HA ASP A 25 -12.648 4.187 -2.617 1.00 1.95 H new ATOM 0 HB2 ASP A 25 -10.678 5.362 -3.381 1.00 2.07 H new ATOM 0 HB3 ASP A 25 -11.924 5.427 -4.611 1.00 2.07 H new ATOM 363 N LEU A 26 -11.171 5.560 -0.750 1.00 1.31 N ATOM 364 CA LEU A 26 -10.777 5.985 0.583 1.00 1.13 C ATOM 365 C LEU A 26 -10.526 7.501 0.676 1.00 1.22 C ATOM 366 O LEU A 26 -10.970 8.146 1.628 1.00 1.82 O ATOM 367 CB LEU A 26 -9.614 5.106 1.114 1.00 1.09 C ATOM 368 CG LEU A 26 -8.388 4.898 0.194 1.00 0.75 C ATOM 369 CD1 LEU A 26 -7.403 6.047 0.260 1.00 1.61 C ATOM 370 CD2 LEU A 26 -7.708 3.587 0.501 1.00 1.49 C ATOM 0 H LEU A 26 -10.442 5.073 -1.272 1.00 1.31 H new ATOM 0 HA LEU A 26 -11.618 5.820 1.257 1.00 1.13 H new ATOM 0 HB2 LEU A 26 -9.262 5.545 2.047 1.00 1.09 H new ATOM 0 HB3 LEU A 26 -10.020 4.124 1.357 1.00 1.09 H new ATOM 0 HG LEU A 26 -8.763 4.869 -0.829 1.00 0.75 H new ATOM 0 HD11 LEU A 26 -6.564 5.846 -0.406 1.00 1.61 H new ATOM 0 HD12 LEU A 26 -7.897 6.968 -0.048 1.00 1.61 H new ATOM 0 HD13 LEU A 26 -7.038 6.155 1.281 1.00 1.61 H new ATOM 0 HD21 LEU A 26 -6.848 3.460 -0.157 1.00 1.49 H new ATOM 0 HD22 LEU A 26 -7.374 3.584 1.539 1.00 1.49 H new ATOM 0 HD23 LEU A 26 -8.409 2.768 0.344 1.00 1.49 H new ATOM 382 N SER A 27 -9.817 8.046 -0.323 1.00 1.09 N ATOM 383 CA SER A 27 -9.543 9.496 -0.466 1.00 1.16 C ATOM 384 C SER A 27 -8.738 10.072 0.710 1.00 1.19 C ATOM 385 O SER A 27 -8.730 11.276 0.940 1.00 1.88 O ATOM 386 CB SER A 27 -10.850 10.251 -0.601 1.00 1.49 C ATOM 387 OG SER A 27 -11.665 9.712 -1.634 1.00 1.72 O ATOM 0 H SER A 27 -9.407 7.487 -1.071 1.00 1.09 H new ATOM 0 HA SER A 27 -8.935 9.618 -1.363 1.00 1.16 H new ATOM 0 HB2 SER A 27 -11.390 10.215 0.345 1.00 1.49 H new ATOM 0 HB3 SER A 27 -10.644 11.301 -0.811 1.00 1.49 H new ATOM 0 HG SER A 27 -11.106 9.211 -2.264 1.00 1.72 H new ATOM 393 N GLY A 28 -8.021 9.228 1.391 1.00 0.90 N ATOM 394 CA GLY A 28 -7.334 9.645 2.585 1.00 1.11 C ATOM 395 C GLY A 28 -7.953 8.956 3.763 1.00 0.86 C ATOM 396 O GLY A 28 -8.923 8.215 3.569 1.00 1.32 O ATOM 0 H GLY A 28 -7.894 8.247 1.143 1.00 0.90 H new ATOM 0 HA2 GLY A 28 -6.275 9.398 2.517 1.00 1.11 H new ATOM 0 HA3 GLY A 28 -7.402 10.727 2.702 1.00 1.11 H new ATOM 400 N ASP A 29 -7.426 9.204 4.969 1.00 0.68 N ATOM 401 CA ASP A 29 -7.875 8.521 6.210 1.00 0.75 C ATOM 402 C ASP A 29 -7.927 7.040 5.986 1.00 0.61 C ATOM 403 O ASP A 29 -8.991 6.451 5.772 1.00 0.71 O ATOM 404 CB ASP A 29 -9.212 9.052 6.752 1.00 1.18 C ATOM 405 CG ASP A 29 -9.089 10.409 7.383 1.00 1.63 C ATOM 406 OD1 ASP A 29 -8.682 10.489 8.567 1.00 2.17 O ATOM 407 OD2 ASP A 29 -9.406 11.430 6.728 1.00 2.14 O ATOM 0 H ASP A 29 -6.678 9.880 5.122 1.00 0.68 H new ATOM 0 HA ASP A 29 -7.139 8.745 6.982 1.00 0.75 H new ATOM 0 HB2 ASP A 29 -9.935 9.100 5.938 1.00 1.18 H new ATOM 0 HB3 ASP A 29 -9.605 8.349 7.487 1.00 1.18 H new ATOM 412 N PHE A 30 -6.788 6.438 6.007 1.00 0.48 N ATOM 413 CA PHE A 30 -6.680 5.088 5.536 1.00 0.41 C ATOM 414 C PHE A 30 -5.494 4.378 6.200 1.00 0.34 C ATOM 415 O PHE A 30 -5.560 3.200 6.470 1.00 0.34 O ATOM 416 CB PHE A 30 -6.477 5.156 3.972 1.00 0.47 C ATOM 417 CG PHE A 30 -5.129 5.723 3.554 1.00 0.39 C ATOM 418 CD1 PHE A 30 -4.901 7.089 3.555 1.00 0.61 C ATOM 419 CD2 PHE A 30 -4.084 4.884 3.207 1.00 0.44 C ATOM 420 CE1 PHE A 30 -3.671 7.601 3.218 1.00 0.71 C ATOM 421 CE2 PHE A 30 -2.848 5.396 2.874 1.00 0.52 C ATOM 422 CZ PHE A 30 -2.642 6.753 2.878 1.00 0.60 C ATOM 0 H PHE A 30 -5.918 6.851 6.342 1.00 0.48 H new ATOM 0 HA PHE A 30 -7.577 4.522 5.785 1.00 0.41 H new ATOM 0 HB2 PHE A 30 -6.584 4.154 3.557 1.00 0.47 H new ATOM 0 HB3 PHE A 30 -7.268 5.767 3.538 1.00 0.47 H new ATOM 0 HD1 PHE A 30 -5.702 7.762 3.825 1.00 0.61 H new ATOM 0 HD2 PHE A 30 -4.239 3.815 3.197 1.00 0.44 H new ATOM 0 HE1 PHE A 30 -3.512 8.669 3.220 1.00 0.71 H new ATOM 0 HE2 PHE A 30 -2.041 4.729 2.610 1.00 0.52 H new ATOM 0 HZ PHE A 30 -1.674 7.154 2.615 1.00 0.60 H new ATOM 432 N LEU A 31 -4.440 5.145 6.482 1.00 0.36 N ATOM 433 CA LEU A 31 -3.153 4.643 6.960 1.00 0.36 C ATOM 434 C LEU A 31 -3.248 3.734 8.178 1.00 0.35 C ATOM 435 O LEU A 31 -2.625 2.664 8.214 1.00 0.37 O ATOM 436 CB LEU A 31 -2.213 5.804 7.249 1.00 0.44 C ATOM 437 CG LEU A 31 -0.780 5.442 7.579 1.00 0.51 C ATOM 438 CD1 LEU A 31 -0.113 4.780 6.390 1.00 0.52 C ATOM 439 CD2 LEU A 31 -0.023 6.670 7.984 1.00 0.64 C ATOM 0 H LEU A 31 -4.459 6.160 6.381 1.00 0.36 H new ATOM 0 HA LEU A 31 -2.758 4.024 6.155 1.00 0.36 H new ATOM 0 HB2 LEU A 31 -2.208 6.464 6.382 1.00 0.44 H new ATOM 0 HB3 LEU A 31 -2.622 6.376 8.082 1.00 0.44 H new ATOM 0 HG LEU A 31 -0.779 4.736 8.410 1.00 0.51 H new ATOM 0 HD11 LEU A 31 0.916 4.527 6.645 1.00 0.52 H new ATOM 0 HD12 LEU A 31 -0.656 3.872 6.127 1.00 0.52 H new ATOM 0 HD13 LEU A 31 -0.119 5.465 5.542 1.00 0.52 H new ATOM 0 HD21 LEU A 31 1.007 6.401 8.220 1.00 0.64 H new ATOM 0 HD22 LEU A 31 -0.032 7.390 7.165 1.00 0.64 H new ATOM 0 HD23 LEU A 31 -0.492 7.114 8.862 1.00 0.64 H new ATOM 451 N ASP A 32 -4.025 4.144 9.155 1.00 0.38 N ATOM 452 CA ASP A 32 -4.098 3.419 10.419 1.00 0.45 C ATOM 453 C ASP A 32 -5.337 2.549 10.442 1.00 0.41 C ATOM 454 O ASP A 32 -5.617 1.847 11.426 1.00 0.47 O ATOM 455 CB ASP A 32 -4.142 4.394 11.616 1.00 0.64 C ATOM 456 CG ASP A 32 -3.013 5.413 11.640 1.00 1.55 C ATOM 457 OD1 ASP A 32 -1.833 5.034 11.545 1.00 2.06 O ATOM 458 OD2 ASP A 32 -3.282 6.620 11.814 1.00 2.29 O ATOM 0 H ASP A 32 -4.617 4.973 9.106 1.00 0.38 H new ATOM 0 HA ASP A 32 -3.206 2.799 10.504 1.00 0.45 H new ATOM 0 HB2 ASP A 32 -5.094 4.925 11.601 1.00 0.64 H new ATOM 0 HB3 ASP A 32 -4.113 3.817 12.540 1.00 0.64 H new ATOM 463 N LEU A 33 -6.069 2.603 9.372 1.00 0.41 N ATOM 464 CA LEU A 33 -7.312 1.897 9.234 1.00 0.45 C ATOM 465 C LEU A 33 -7.049 0.510 8.636 1.00 0.44 C ATOM 466 O LEU A 33 -6.097 0.335 7.888 1.00 0.56 O ATOM 467 CB LEU A 33 -8.240 2.738 8.345 1.00 0.51 C ATOM 468 CG LEU A 33 -9.689 2.305 8.243 1.00 0.85 C ATOM 469 CD1 LEU A 33 -10.292 2.199 9.623 1.00 1.65 C ATOM 470 CD2 LEU A 33 -10.471 3.315 7.422 1.00 1.61 C ATOM 0 H LEU A 33 -5.816 3.151 8.550 1.00 0.41 H new ATOM 0 HA LEU A 33 -7.792 1.748 10.201 1.00 0.45 H new ATOM 0 HB2 LEU A 33 -8.220 3.764 8.713 1.00 0.51 H new ATOM 0 HB3 LEU A 33 -7.821 2.752 7.339 1.00 0.51 H new ATOM 0 HG LEU A 33 -9.735 1.331 7.756 1.00 0.85 H new ATOM 0 HD11 LEU A 33 -11.333 1.887 9.542 1.00 1.65 H new ATOM 0 HD12 LEU A 33 -9.738 1.464 10.207 1.00 1.65 H new ATOM 0 HD13 LEU A 33 -10.241 3.169 10.118 1.00 1.65 H new ATOM 0 HD21 LEU A 33 -11.512 2.999 7.352 1.00 1.61 H new ATOM 0 HD22 LEU A 33 -10.420 4.292 7.902 1.00 1.61 H new ATOM 0 HD23 LEU A 33 -10.043 3.380 6.422 1.00 1.61 H new ATOM 482 N ARG A 34 -7.864 -0.474 8.971 1.00 0.45 N ATOM 483 CA ARG A 34 -7.665 -1.817 8.436 1.00 0.50 C ATOM 484 C ARG A 34 -8.172 -1.810 6.988 1.00 0.45 C ATOM 485 O ARG A 34 -9.193 -1.184 6.707 1.00 0.54 O ATOM 486 CB ARG A 34 -8.453 -2.842 9.289 1.00 0.71 C ATOM 487 CG ARG A 34 -7.796 -4.223 9.443 1.00 1.08 C ATOM 488 CD ARG A 34 -7.699 -5.019 8.147 1.00 1.18 C ATOM 489 NE ARG A 34 -6.866 -6.212 8.322 1.00 1.90 N ATOM 490 CZ ARG A 34 -6.556 -7.110 7.371 1.00 2.49 C ATOM 491 NH1 ARG A 34 -7.045 -7.012 6.147 1.00 2.61 N ATOM 492 NH2 ARG A 34 -5.752 -8.122 7.653 1.00 3.35 N ATOM 0 H ARG A 34 -8.660 -0.376 9.601 1.00 0.45 H new ATOM 0 HA ARG A 34 -6.613 -2.101 8.465 1.00 0.50 H new ATOM 0 HB2 ARG A 34 -8.606 -2.420 10.282 1.00 0.71 H new ATOM 0 HB3 ARG A 34 -9.439 -2.976 8.844 1.00 0.71 H new ATOM 0 HG2 ARG A 34 -6.794 -4.092 9.851 1.00 1.08 H new ATOM 0 HG3 ARG A 34 -8.363 -4.803 10.171 1.00 1.08 H new ATOM 0 HD2 ARG A 34 -8.697 -5.313 7.822 1.00 1.18 H new ATOM 0 HD3 ARG A 34 -7.280 -4.391 7.361 1.00 1.18 H new ATOM 0 HE ARG A 34 -6.485 -6.377 9.254 1.00 1.90 H new ATOM 0 HH11 ARG A 34 -7.671 -6.243 5.908 1.00 2.61 H new ATOM 0 HH12 ARG A 34 -6.796 -7.705 5.441 1.00 2.61 H new ATOM 0 HH21 ARG A 34 -5.367 -8.221 8.592 1.00 3.35 H new ATOM 0 HH22 ARG A 34 -5.517 -8.803 6.931 1.00 3.35 H new ATOM 506 N PHE A 35 -7.456 -2.490 6.082 1.00 0.40 N ATOM 507 CA PHE A 35 -7.799 -2.532 4.631 1.00 0.40 C ATOM 508 C PHE A 35 -9.288 -2.773 4.326 1.00 0.46 C ATOM 509 O PHE A 35 -9.827 -2.205 3.374 1.00 0.49 O ATOM 510 CB PHE A 35 -6.945 -3.545 3.868 1.00 0.39 C ATOM 511 CG PHE A 35 -5.531 -3.118 3.628 1.00 0.35 C ATOM 512 CD1 PHE A 35 -5.219 -2.235 2.622 1.00 0.42 C ATOM 513 CD2 PHE A 35 -4.514 -3.593 4.436 1.00 0.35 C ATOM 514 CE1 PHE A 35 -3.918 -1.834 2.418 1.00 0.49 C ATOM 515 CE2 PHE A 35 -3.208 -3.197 4.241 1.00 0.41 C ATOM 516 CZ PHE A 35 -2.916 -2.341 3.140 1.00 0.48 C ATOM 0 H PHE A 35 -6.623 -3.029 6.321 1.00 0.40 H new ATOM 0 HA PHE A 35 -7.571 -1.525 4.280 1.00 0.40 H new ATOM 0 HB2 PHE A 35 -6.937 -4.484 4.422 1.00 0.39 H new ATOM 0 HB3 PHE A 35 -7.417 -3.746 2.906 1.00 0.39 H new ATOM 0 HD1 PHE A 35 -6.003 -1.852 1.985 1.00 0.42 H new ATOM 0 HD2 PHE A 35 -4.747 -4.285 5.232 1.00 0.35 H new ATOM 0 HE1 PHE A 35 -3.704 -1.095 1.660 1.00 0.49 H new ATOM 0 HE2 PHE A 35 -2.425 -3.528 4.907 1.00 0.41 H new ATOM 0 HZ PHE A 35 -1.892 -2.104 2.891 1.00 0.48 H new ATOM 526 N GLU A 36 -9.935 -3.597 5.125 1.00 0.58 N ATOM 527 CA GLU A 36 -11.361 -3.891 4.960 1.00 0.74 C ATOM 528 C GLU A 36 -12.217 -2.612 4.994 1.00 0.75 C ATOM 529 O GLU A 36 -13.139 -2.451 4.210 1.00 0.84 O ATOM 530 CB GLU A 36 -11.824 -4.861 6.034 1.00 0.92 C ATOM 531 CG GLU A 36 -11.075 -6.178 6.021 1.00 1.14 C ATOM 532 CD GLU A 36 -11.601 -7.140 7.041 1.00 1.56 C ATOM 533 OE1 GLU A 36 -12.611 -7.815 6.763 1.00 1.93 O ATOM 534 OE2 GLU A 36 -11.024 -7.242 8.126 1.00 2.26 O ATOM 0 H GLU A 36 -9.497 -4.085 5.907 1.00 0.58 H new ATOM 0 HA GLU A 36 -11.492 -4.349 3.980 1.00 0.74 H new ATOM 0 HB2 GLU A 36 -11.704 -4.393 7.011 1.00 0.92 H new ATOM 0 HB3 GLU A 36 -12.888 -5.056 5.902 1.00 0.92 H new ATOM 0 HG2 GLU A 36 -11.149 -6.626 5.030 1.00 1.14 H new ATOM 0 HG3 GLU A 36 -10.017 -5.994 6.210 1.00 1.14 H new ATOM 541 N ASP A 37 -11.827 -1.673 5.839 1.00 0.70 N ATOM 542 CA ASP A 37 -12.593 -0.446 6.054 1.00 0.77 C ATOM 543 C ASP A 37 -12.262 0.599 4.996 1.00 0.71 C ATOM 544 O ASP A 37 -12.912 1.650 4.919 1.00 0.80 O ATOM 545 CB ASP A 37 -12.317 0.141 7.449 1.00 0.85 C ATOM 546 CG ASP A 37 -12.787 -0.712 8.614 1.00 1.48 C ATOM 547 OD1 ASP A 37 -12.227 -1.809 8.837 1.00 2.27 O ATOM 548 OD2 ASP A 37 -13.681 -0.276 9.373 1.00 1.64 O ATOM 0 H ASP A 37 -10.975 -1.734 6.396 1.00 0.70 H new ATOM 0 HA ASP A 37 -13.648 -0.708 5.979 1.00 0.77 H new ATOM 0 HB2 ASP A 37 -11.244 0.307 7.550 1.00 0.85 H new ATOM 0 HB3 ASP A 37 -12.798 1.117 7.517 1.00 0.85 H new ATOM 553 N ILE A 38 -11.237 0.336 4.190 1.00 0.62 N ATOM 554 CA ILE A 38 -10.899 1.249 3.104 1.00 0.65 C ATOM 555 C ILE A 38 -11.314 0.678 1.756 1.00 0.69 C ATOM 556 O ILE A 38 -10.989 1.233 0.699 1.00 0.75 O ATOM 557 CB ILE A 38 -9.408 1.696 3.070 1.00 0.61 C ATOM 558 CG1 ILE A 38 -8.465 0.501 2.900 1.00 0.53 C ATOM 559 CG2 ILE A 38 -9.061 2.491 4.315 1.00 0.67 C ATOM 560 CD1 ILE A 38 -7.001 0.869 2.806 1.00 0.56 C ATOM 0 H ILE A 38 -10.637 -0.485 4.265 1.00 0.62 H new ATOM 0 HA ILE A 38 -11.472 2.153 3.310 1.00 0.65 H new ATOM 0 HB ILE A 38 -9.273 2.341 2.202 1.00 0.61 H new ATOM 0 HG12 ILE A 38 -8.603 -0.178 3.741 1.00 0.53 H new ATOM 0 HG13 ILE A 38 -8.748 -0.045 2.000 1.00 0.53 H new ATOM 0 HG21 ILE A 38 -8.015 2.795 4.273 1.00 0.67 H new ATOM 0 HG22 ILE A 38 -9.694 3.377 4.369 1.00 0.67 H new ATOM 0 HG23 ILE A 38 -9.224 1.874 5.198 1.00 0.67 H new ATOM 0 HD11 ILE A 38 -6.405 -0.036 2.687 1.00 0.56 H new ATOM 0 HD12 ILE A 38 -6.844 1.522 1.947 1.00 0.56 H new ATOM 0 HD13 ILE A 38 -6.697 1.387 3.716 1.00 0.56 H new ATOM 572 N GLY A 39 -12.057 -0.413 1.805 1.00 0.72 N ATOM 573 CA GLY A 39 -12.611 -1.004 0.615 1.00 0.81 C ATOM 574 C GLY A 39 -11.677 -1.969 -0.057 1.00 0.67 C ATOM 575 O GLY A 39 -11.808 -2.233 -1.252 1.00 0.72 O ATOM 0 H GLY A 39 -12.288 -0.906 2.667 1.00 0.72 H new ATOM 0 HA2 GLY A 39 -13.535 -1.522 0.871 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -12.873 -0.213 -0.088 1.00 0.81 H new ATOM 579 N TYR A 40 -10.715 -2.485 0.677 1.00 0.57 N ATOM 580 CA TYR A 40 -9.792 -3.418 0.094 1.00 0.54 C ATOM 581 C TYR A 40 -10.092 -4.823 0.508 1.00 0.64 C ATOM 582 O TYR A 40 -9.929 -5.191 1.673 1.00 0.79 O ATOM 583 CB TYR A 40 -8.310 -3.067 0.339 1.00 0.55 C ATOM 584 CG TYR A 40 -7.817 -1.838 -0.386 1.00 0.55 C ATOM 585 CD1 TYR A 40 -8.670 -0.816 -0.772 1.00 0.71 C ATOM 586 CD2 TYR A 40 -6.507 -1.746 -0.751 1.00 0.68 C ATOM 587 CE1 TYR A 40 -8.218 0.248 -1.486 1.00 0.87 C ATOM 588 CE2 TYR A 40 -6.051 -0.697 -1.481 1.00 0.82 C ATOM 589 CZ TYR A 40 -6.906 0.295 -1.844 1.00 0.89 C ATOM 590 OH TYR A 40 -6.452 1.304 -2.608 1.00 1.12 O ATOM 0 H TYR A 40 -10.557 -2.275 1.663 1.00 0.57 H new ATOM 0 HA TYR A 40 -9.942 -3.338 -0.983 1.00 0.54 H new ATOM 0 HB2 TYR A 40 -8.158 -2.925 1.409 1.00 0.55 H new ATOM 0 HB3 TYR A 40 -7.697 -3.917 0.040 1.00 0.55 H new ATOM 0 HD1 TYR A 40 -9.714 -0.866 -0.500 1.00 0.71 H new ATOM 0 HD2 TYR A 40 -5.819 -2.523 -0.453 1.00 0.68 H new ATOM 0 HE1 TYR A 40 -8.891 1.045 -1.766 1.00 0.87 H new ATOM 0 HE2 TYR A 40 -5.012 -0.651 -1.773 1.00 0.82 H new ATOM 0 HH TYR A 40 -6.851 2.147 -2.307 1.00 1.12 H new ATOM 600 N ASP A 41 -10.509 -5.598 -0.447 1.00 0.68 N ATOM 601 CA ASP A 41 -10.812 -6.998 -0.231 1.00 0.90 C ATOM 602 C ASP A 41 -9.510 -7.748 -0.329 1.00 1.04 C ATOM 603 O ASP A 41 -9.160 -8.530 0.557 1.00 1.93 O ATOM 604 CB ASP A 41 -11.764 -7.539 -1.322 1.00 1.00 C ATOM 605 CG ASP A 41 -13.086 -6.807 -1.451 1.00 1.48 C ATOM 606 OD1 ASP A 41 -13.106 -5.680 -2.006 1.00 2.20 O ATOM 607 OD2 ASP A 41 -14.150 -7.382 -1.089 1.00 2.00 O ATOM 0 H ASP A 41 -10.652 -5.284 -1.407 1.00 0.68 H new ATOM 0 HA ASP A 41 -11.295 -7.123 0.738 1.00 0.90 H new ATOM 0 HB2 ASP A 41 -11.250 -7.498 -2.282 1.00 1.00 H new ATOM 0 HB3 ASP A 41 -11.968 -8.589 -1.114 1.00 1.00 H new ATOM 612 N SER A 42 -8.756 -7.415 -1.380 1.00 0.72 N ATOM 613 CA SER A 42 -7.462 -8.026 -1.690 1.00 0.68 C ATOM 614 C SER A 42 -6.944 -7.495 -3.033 1.00 0.54 C ATOM 615 O SER A 42 -5.773 -7.108 -3.143 1.00 0.51 O ATOM 616 CB SER A 42 -7.606 -9.549 -1.760 1.00 0.82 C ATOM 617 OG SER A 42 -8.733 -9.850 -2.624 1.00 0.86 O ATOM 0 H SER A 42 -9.034 -6.699 -2.052 1.00 0.72 H new ATOM 0 HA SER A 42 -6.752 -7.770 -0.903 1.00 0.68 H new ATOM 0 HB2 SER A 42 -6.694 -10.001 -2.150 1.00 0.82 H new ATOM 0 HB3 SER A 42 -7.767 -9.963 -0.765 1.00 0.82 H new ATOM 622 N LEU A 43 -7.839 -7.442 -4.039 1.00 0.52 N ATOM 623 CA LEU A 43 -7.494 -6.982 -5.396 1.00 0.48 C ATOM 624 C LEU A 43 -6.905 -5.582 -5.331 1.00 0.39 C ATOM 625 O LEU A 43 -5.825 -5.335 -5.847 1.00 0.37 O ATOM 626 CB LEU A 43 -8.758 -6.986 -6.308 1.00 0.64 C ATOM 627 CG LEU A 43 -8.569 -6.909 -7.857 1.00 0.83 C ATOM 628 CD1 LEU A 43 -7.876 -5.628 -8.338 1.00 1.64 C ATOM 629 CD2 LEU A 43 -7.849 -8.137 -8.370 1.00 1.57 C ATOM 0 H LEU A 43 -8.816 -7.716 -3.934 1.00 0.52 H new ATOM 0 HA LEU A 43 -6.756 -7.662 -5.821 1.00 0.48 H new ATOM 0 HB2 LEU A 43 -9.320 -7.894 -6.089 1.00 0.64 H new ATOM 0 HB3 LEU A 43 -9.383 -6.144 -6.010 1.00 0.64 H new ATOM 0 HG LEU A 43 -9.574 -6.877 -8.279 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -7.782 -5.651 -9.424 1.00 1.64 H new ATOM 0 HD12 LEU A 43 -8.468 -4.761 -8.043 1.00 1.64 H new ATOM 0 HD13 LEU A 43 -6.885 -5.560 -7.890 1.00 1.64 H new ATOM 0 HD21 LEU A 43 -7.728 -8.063 -9.451 1.00 1.57 H new ATOM 0 HD22 LEU A 43 -6.869 -8.207 -7.899 1.00 1.57 H new ATOM 0 HD23 LEU A 43 -8.431 -9.027 -8.130 1.00 1.57 H new ATOM 641 N ALA A 44 -7.602 -4.686 -4.681 1.00 0.41 N ATOM 642 CA ALA A 44 -7.151 -3.321 -4.593 1.00 0.39 C ATOM 643 C ALA A 44 -5.805 -3.212 -3.865 1.00 0.34 C ATOM 644 O ALA A 44 -4.944 -2.470 -4.286 1.00 0.35 O ATOM 645 CB ALA A 44 -8.206 -2.457 -3.944 1.00 0.49 C ATOM 0 H ALA A 44 -8.484 -4.877 -4.205 1.00 0.41 H new ATOM 0 HA ALA A 44 -6.989 -2.955 -5.607 1.00 0.39 H new ATOM 0 HB1 ALA A 44 -7.849 -1.429 -3.885 1.00 0.49 H new ATOM 0 HB2 ALA A 44 -9.120 -2.491 -4.538 1.00 0.49 H new ATOM 0 HB3 ALA A 44 -8.412 -2.827 -2.940 1.00 0.49 H new ATOM 651 N LEU A 45 -5.617 -4.016 -2.812 1.00 0.37 N ATOM 652 CA LEU A 45 -4.379 -3.976 -2.007 1.00 0.42 C ATOM 653 C LEU A 45 -3.209 -4.390 -2.867 1.00 0.39 C ATOM 654 O LEU A 45 -2.154 -3.743 -2.883 1.00 0.43 O ATOM 655 CB LEU A 45 -4.518 -4.914 -0.765 1.00 0.54 C ATOM 656 CG LEU A 45 -3.379 -4.918 0.306 1.00 0.57 C ATOM 657 CD1 LEU A 45 -3.826 -5.681 1.521 1.00 0.75 C ATOM 658 CD2 LEU A 45 -2.093 -5.564 -0.196 1.00 0.94 C ATOM 0 H LEU A 45 -6.301 -4.702 -2.494 1.00 0.37 H new ATOM 0 HA LEU A 45 -4.208 -2.961 -1.647 1.00 0.42 H new ATOM 0 HB2 LEU A 45 -5.447 -4.655 -0.258 1.00 0.54 H new ATOM 0 HB3 LEU A 45 -4.629 -5.934 -1.132 1.00 0.54 H new ATOM 0 HG LEU A 45 -3.174 -3.873 0.538 1.00 0.57 H new ATOM 0 HD11 LEU A 45 -3.029 -5.681 2.264 1.00 0.75 H new ATOM 0 HD12 LEU A 45 -4.714 -5.208 1.941 1.00 0.75 H new ATOM 0 HD13 LEU A 45 -4.060 -6.708 1.240 1.00 0.75 H new ATOM 0 HD21 LEU A 45 -1.340 -5.537 0.592 1.00 0.94 H new ATOM 0 HD22 LEU A 45 -2.290 -6.599 -0.473 1.00 0.94 H new ATOM 0 HD23 LEU A 45 -1.727 -5.019 -1.066 1.00 0.94 H new ATOM 670 N MET A 46 -3.413 -5.460 -3.582 1.00 0.36 N ATOM 671 CA MET A 46 -2.357 -6.022 -4.436 1.00 0.41 C ATOM 672 C MET A 46 -1.982 -5.033 -5.546 1.00 0.39 C ATOM 673 O MET A 46 -0.829 -4.975 -5.982 1.00 0.49 O ATOM 674 CB MET A 46 -2.761 -7.408 -5.008 1.00 0.43 C ATOM 675 CG MET A 46 -3.722 -7.415 -6.185 1.00 0.34 C ATOM 676 SD MET A 46 -2.911 -7.094 -7.770 1.00 0.73 S ATOM 677 CE MET A 46 -4.315 -7.096 -8.863 1.00 1.38 C ATOM 0 H MET A 46 -4.294 -5.974 -3.603 1.00 0.36 H new ATOM 0 HA MET A 46 -1.473 -6.184 -3.820 1.00 0.41 H new ATOM 0 HB2 MET A 46 -1.852 -7.928 -5.310 1.00 0.43 H new ATOM 0 HB3 MET A 46 -3.208 -7.990 -4.202 1.00 0.43 H new ATOM 0 HG2 MET A 46 -4.224 -8.382 -6.230 1.00 0.34 H new ATOM 0 HG3 MET A 46 -4.494 -6.663 -6.020 1.00 0.34 H new ATOM 0 HE1 MET A 46 -3.981 -6.911 -9.884 1.00 1.38 H new ATOM 0 HE2 MET A 46 -4.813 -8.064 -8.814 1.00 1.38 H new ATOM 0 HE3 MET A 46 -5.012 -6.314 -8.561 1.00 1.38 H new ATOM 687 N GLU A 47 -2.962 -4.244 -5.958 1.00 0.31 N ATOM 688 CA GLU A 47 -2.795 -3.238 -6.976 1.00 0.37 C ATOM 689 C GLU A 47 -1.991 -2.048 -6.419 1.00 0.34 C ATOM 690 O GLU A 47 -1.150 -1.494 -7.115 1.00 0.38 O ATOM 691 CB GLU A 47 -4.185 -2.840 -7.511 1.00 0.44 C ATOM 692 CG GLU A 47 -4.233 -1.700 -8.515 1.00 0.62 C ATOM 693 CD GLU A 47 -3.367 -1.892 -9.736 1.00 0.99 C ATOM 694 OE1 GLU A 47 -3.549 -2.887 -10.445 1.00 1.45 O ATOM 695 OE2 GLU A 47 -2.417 -1.120 -9.942 1.00 1.76 O ATOM 0 H GLU A 47 -3.909 -4.292 -5.583 1.00 0.31 H new ATOM 0 HA GLU A 47 -2.218 -3.625 -7.816 1.00 0.37 H new ATOM 0 HB2 GLU A 47 -4.635 -3.719 -7.973 1.00 0.44 H new ATOM 0 HB3 GLU A 47 -4.812 -2.570 -6.661 1.00 0.44 H new ATOM 0 HG2 GLU A 47 -5.265 -1.562 -8.837 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -3.930 -0.781 -8.014 1.00 0.62 H new ATOM 702 N THR A 48 -2.221 -1.699 -5.148 1.00 0.32 N ATOM 703 CA THR A 48 -1.454 -0.645 -4.467 1.00 0.33 C ATOM 704 C THR A 48 0.012 -1.059 -4.470 1.00 0.32 C ATOM 705 O THR A 48 0.906 -0.258 -4.815 1.00 0.35 O ATOM 706 CB THR A 48 -1.891 -0.552 -2.996 1.00 0.38 C ATOM 707 OG1 THR A 48 -3.305 -0.515 -2.903 1.00 0.49 O ATOM 708 CG2 THR A 48 -1.310 0.682 -2.339 1.00 0.41 C ATOM 0 H THR A 48 -2.937 -2.133 -4.565 1.00 0.32 H new ATOM 0 HA THR A 48 -1.615 0.308 -4.972 1.00 0.33 H new ATOM 0 HB THR A 48 -1.518 -1.436 -2.478 1.00 0.38 H new ATOM 0 HG1 THR A 48 -3.677 -0.135 -3.726 1.00 0.49 H new ATOM 0 HG21 THR A 48 -1.633 0.727 -1.299 1.00 0.41 H new ATOM 0 HG22 THR A 48 -0.222 0.638 -2.380 1.00 0.41 H new ATOM 0 HG23 THR A 48 -1.657 1.572 -2.865 1.00 0.41 H new ATOM 716 N ALA A 49 0.242 -2.308 -4.068 1.00 0.32 N ATOM 717 CA ALA A 49 1.561 -2.881 -4.057 1.00 0.33 C ATOM 718 C ALA A 49 2.165 -2.790 -5.447 1.00 0.30 C ATOM 719 O ALA A 49 3.194 -2.165 -5.616 1.00 0.29 O ATOM 720 CB ALA A 49 1.511 -4.324 -3.582 1.00 0.40 C ATOM 0 H ALA A 49 -0.489 -2.940 -3.743 1.00 0.32 H new ATOM 0 HA ALA A 49 2.189 -2.323 -3.363 1.00 0.33 H new ATOM 0 HB1 ALA A 49 2.518 -4.742 -3.580 1.00 0.40 H new ATOM 0 HB2 ALA A 49 1.101 -4.361 -2.573 1.00 0.40 H new ATOM 0 HB3 ALA A 49 0.878 -4.906 -4.252 1.00 0.40 H new ATOM 726 N ALA A 50 1.453 -3.330 -6.442 1.00 0.31 N ATOM 727 CA ALA A 50 1.887 -3.332 -7.850 1.00 0.35 C ATOM 728 C ALA A 50 2.285 -1.935 -8.339 1.00 0.33 C ATOM 729 O ALA A 50 3.248 -1.783 -9.099 1.00 0.37 O ATOM 730 CB ALA A 50 0.784 -3.889 -8.737 1.00 0.44 C ATOM 0 H ALA A 50 0.551 -3.783 -6.295 1.00 0.31 H new ATOM 0 HA ALA A 50 2.770 -3.967 -7.912 1.00 0.35 H new ATOM 0 HB1 ALA A 50 1.116 -3.886 -9.775 1.00 0.44 H new ATOM 0 HB2 ALA A 50 0.553 -4.910 -8.433 1.00 0.44 H new ATOM 0 HB3 ALA A 50 -0.108 -3.271 -8.639 1.00 0.44 H new ATOM 736 N ARG A 51 1.548 -0.933 -7.900 1.00 0.31 N ATOM 737 CA ARG A 51 1.814 0.459 -8.235 1.00 0.36 C ATOM 738 C ARG A 51 3.172 0.907 -7.698 1.00 0.30 C ATOM 739 O ARG A 51 4.056 1.342 -8.462 1.00 0.34 O ATOM 740 CB ARG A 51 0.675 1.349 -7.681 1.00 0.46 C ATOM 741 CG ARG A 51 -0.626 1.223 -8.446 1.00 0.91 C ATOM 742 CD ARG A 51 -0.506 1.789 -9.846 1.00 1.03 C ATOM 743 NE ARG A 51 -1.620 1.379 -10.693 1.00 1.65 N ATOM 744 CZ ARG A 51 -2.065 2.048 -11.760 1.00 2.23 C ATOM 745 NH1 ARG A 51 -1.643 3.287 -12.009 1.00 2.58 N ATOM 746 NH2 ARG A 51 -2.958 1.487 -12.560 1.00 3.05 N ATOM 0 H ARG A 51 0.738 -1.061 -7.294 1.00 0.31 H new ATOM 0 HA ARG A 51 1.848 0.560 -9.320 1.00 0.36 H new ATOM 0 HB2 ARG A 51 0.499 1.089 -6.637 1.00 0.46 H new ATOM 0 HB3 ARG A 51 0.998 2.390 -7.700 1.00 0.46 H new ATOM 0 HG2 ARG A 51 -0.917 0.174 -8.501 1.00 0.91 H new ATOM 0 HG3 ARG A 51 -1.417 1.745 -7.908 1.00 0.91 H new ATOM 0 HD2 ARG A 51 -0.469 2.877 -9.796 1.00 1.03 H new ATOM 0 HD3 ARG A 51 0.431 1.458 -10.293 1.00 1.03 H new ATOM 0 HE ARG A 51 -2.098 0.511 -10.451 1.00 1.65 H new ATOM 0 HH11 ARG A 51 -0.974 3.733 -11.382 1.00 2.58 H new ATOM 0 HH12 ARG A 51 -1.989 3.789 -12.827 1.00 2.58 H new ATOM 0 HH21 ARG A 51 -3.303 0.548 -12.360 1.00 3.05 H new ATOM 0 HH22 ARG A 51 -3.301 1.994 -13.376 1.00 3.05 H new ATOM 760 N LEU A 52 3.347 0.781 -6.407 1.00 0.25 N ATOM 761 CA LEU A 52 4.572 1.201 -5.760 1.00 0.24 C ATOM 762 C LEU A 52 5.766 0.312 -6.135 1.00 0.22 C ATOM 763 O LEU A 52 6.880 0.815 -6.344 1.00 0.26 O ATOM 764 CB LEU A 52 4.373 1.310 -4.254 1.00 0.28 C ATOM 765 CG LEU A 52 3.279 2.300 -3.815 1.00 0.35 C ATOM 766 CD1 LEU A 52 3.141 2.319 -2.314 1.00 0.43 C ATOM 767 CD2 LEU A 52 3.568 3.702 -4.339 1.00 0.41 C ATOM 0 H LEU A 52 2.651 0.387 -5.774 1.00 0.25 H new ATOM 0 HA LEU A 52 4.820 2.195 -6.131 1.00 0.24 H new ATOM 0 HB2 LEU A 52 4.128 0.323 -3.862 1.00 0.28 H new ATOM 0 HB3 LEU A 52 5.317 1.608 -3.798 1.00 0.28 H new ATOM 0 HG LEU A 52 2.335 1.962 -4.243 1.00 0.35 H new ATOM 0 HD11 LEU A 52 2.362 3.026 -2.029 1.00 0.43 H new ATOM 0 HD12 LEU A 52 2.874 1.323 -1.961 1.00 0.43 H new ATOM 0 HD13 LEU A 52 4.087 2.622 -1.865 1.00 0.43 H new ATOM 0 HD21 LEU A 52 2.780 4.381 -4.014 1.00 0.41 H new ATOM 0 HD22 LEU A 52 4.526 4.046 -3.950 1.00 0.41 H new ATOM 0 HD23 LEU A 52 3.605 3.683 -5.428 1.00 0.41 H new ATOM 779 N GLU A 53 5.527 -0.999 -6.253 1.00 0.20 N ATOM 780 CA GLU A 53 6.561 -1.956 -6.653 1.00 0.25 C ATOM 781 C GLU A 53 7.154 -1.562 -7.989 1.00 0.29 C ATOM 782 O GLU A 53 8.377 -1.502 -8.141 1.00 0.32 O ATOM 783 CB GLU A 53 6.015 -3.389 -6.749 1.00 0.28 C ATOM 784 CG GLU A 53 5.593 -4.027 -5.432 1.00 0.30 C ATOM 785 CD GLU A 53 5.097 -5.450 -5.632 1.00 0.36 C ATOM 786 OE1 GLU A 53 5.923 -6.357 -5.912 1.00 0.50 O ATOM 787 OE2 GLU A 53 3.889 -5.688 -5.553 1.00 0.55 O ATOM 0 H GLU A 53 4.617 -1.423 -6.075 1.00 0.20 H new ATOM 0 HA GLU A 53 7.330 -1.934 -5.881 1.00 0.25 H new ATOM 0 HB2 GLU A 53 5.157 -3.386 -7.421 1.00 0.28 H new ATOM 0 HB3 GLU A 53 6.778 -4.018 -7.208 1.00 0.28 H new ATOM 0 HG2 GLU A 53 6.436 -4.029 -4.741 1.00 0.30 H new ATOM 0 HG3 GLU A 53 4.806 -3.428 -4.973 1.00 0.30 H new ATOM 794 N SER A 54 6.279 -1.243 -8.921 1.00 0.35 N ATOM 795 CA SER A 54 6.661 -0.864 -10.256 1.00 0.46 C ATOM 796 C SER A 54 7.500 0.428 -10.251 1.00 0.42 C ATOM 797 O SER A 54 8.617 0.450 -10.785 1.00 0.46 O ATOM 798 CB SER A 54 5.393 -0.705 -11.120 1.00 0.61 C ATOM 799 OG SER A 54 5.682 -0.321 -12.454 1.00 1.51 O ATOM 0 H SER A 54 5.271 -1.241 -8.765 1.00 0.35 H new ATOM 0 HA SER A 54 7.287 -1.647 -10.684 1.00 0.46 H new ATOM 0 HB2 SER A 54 4.844 -1.647 -11.129 1.00 0.61 H new ATOM 0 HB3 SER A 54 4.740 0.040 -10.665 1.00 0.61 H new ATOM 0 HG SER A 54 4.846 -0.236 -12.958 1.00 1.51 H new ATOM 805 N ARG A 55 6.991 1.477 -9.602 1.00 0.40 N ATOM 806 CA ARG A 55 7.654 2.785 -9.621 1.00 0.45 C ATOM 807 C ARG A 55 9.018 2.768 -8.910 1.00 0.43 C ATOM 808 O ARG A 55 9.987 3.329 -9.408 1.00 0.49 O ATOM 809 CB ARG A 55 6.778 3.868 -8.970 1.00 0.54 C ATOM 810 CG ARG A 55 7.353 5.284 -9.114 1.00 0.70 C ATOM 811 CD ARG A 55 6.645 6.296 -8.224 1.00 1.09 C ATOM 812 NE ARG A 55 5.200 6.346 -8.451 1.00 1.64 N ATOM 813 CZ ARG A 55 4.289 6.700 -7.527 1.00 2.34 C ATOM 814 NH1 ARG A 55 4.684 7.129 -6.318 1.00 2.65 N ATOM 815 NH2 ARG A 55 2.995 6.627 -7.825 1.00 3.15 N ATOM 0 H ARG A 55 6.128 1.449 -9.060 1.00 0.40 H new ATOM 0 HA ARG A 55 7.812 3.018 -10.674 1.00 0.45 H new ATOM 0 HB2 ARG A 55 5.785 3.840 -9.418 1.00 0.54 H new ATOM 0 HB3 ARG A 55 6.657 3.639 -7.911 1.00 0.54 H new ATOM 0 HG2 ARG A 55 8.414 5.268 -8.867 1.00 0.70 H new ATOM 0 HG3 ARG A 55 7.273 5.601 -10.154 1.00 0.70 H new ATOM 0 HD2 ARG A 55 6.835 6.048 -7.180 1.00 1.09 H new ATOM 0 HD3 ARG A 55 7.069 7.285 -8.399 1.00 1.09 H new ATOM 0 HE ARG A 55 4.859 6.094 -9.378 1.00 1.64 H new ATOM 0 HH11 ARG A 55 5.678 7.187 -6.097 1.00 2.65 H new ATOM 0 HH12 ARG A 55 3.990 7.397 -5.620 1.00 2.65 H new ATOM 0 HH21 ARG A 55 2.701 6.305 -8.747 1.00 3.15 H new ATOM 0 HH22 ARG A 55 2.296 6.893 -7.131 1.00 3.15 H new ATOM 829 N TYR A 56 9.092 2.124 -7.765 1.00 0.40 N ATOM 830 CA TYR A 56 10.260 2.196 -6.950 1.00 0.48 C ATOM 831 C TYR A 56 11.222 1.044 -7.151 1.00 0.49 C ATOM 832 O TYR A 56 12.341 1.087 -6.645 1.00 0.63 O ATOM 833 CB TYR A 56 9.822 2.300 -5.511 1.00 0.57 C ATOM 834 CG TYR A 56 9.061 3.569 -5.242 1.00 0.62 C ATOM 835 CD1 TYR A 56 9.722 4.779 -5.149 1.00 0.83 C ATOM 836 CD2 TYR A 56 7.679 3.565 -5.137 1.00 0.58 C ATOM 837 CE1 TYR A 56 9.030 5.946 -4.954 1.00 0.94 C ATOM 838 CE2 TYR A 56 6.979 4.729 -4.952 1.00 0.69 C ATOM 839 CZ TYR A 56 7.656 5.917 -4.861 1.00 0.87 C ATOM 840 OH TYR A 56 6.961 7.091 -4.696 1.00 1.01 O ATOM 0 H TYR A 56 8.344 1.543 -7.385 1.00 0.40 H new ATOM 0 HA TYR A 56 10.825 3.080 -7.248 1.00 0.48 H new ATOM 0 HB2 TYR A 56 9.197 1.443 -5.260 1.00 0.57 H new ATOM 0 HB3 TYR A 56 10.697 2.258 -4.862 1.00 0.57 H new ATOM 0 HD1 TYR A 56 10.799 4.806 -5.231 1.00 0.83 H new ATOM 0 HD2 TYR A 56 7.144 2.629 -5.202 1.00 0.58 H new ATOM 0 HE1 TYR A 56 9.560 6.884 -4.874 1.00 0.94 H new ATOM 0 HE2 TYR A 56 5.902 4.710 -4.878 1.00 0.69 H new ATOM 0 HH TYR A 56 6.288 6.977 -3.993 1.00 1.01 H new ATOM 850 N GLY A 57 10.807 0.040 -7.888 1.00 0.42 N ATOM 851 CA GLY A 57 11.676 -1.088 -8.138 1.00 0.47 C ATOM 852 C GLY A 57 11.776 -1.985 -6.930 1.00 0.48 C ATOM 853 O GLY A 57 12.874 -2.371 -6.508 1.00 0.64 O ATOM 0 H GLY A 57 9.885 -0.020 -8.320 1.00 0.42 H new ATOM 0 HA2 GLY A 57 11.299 -1.659 -8.986 1.00 0.47 H new ATOM 0 HA3 GLY A 57 12.669 -0.731 -8.411 1.00 0.47 H new ATOM 857 N VAL A 58 10.638 -2.311 -6.363 1.00 0.37 N ATOM 858 CA VAL A 58 10.578 -3.163 -5.191 1.00 0.39 C ATOM 859 C VAL A 58 9.670 -4.350 -5.452 1.00 0.37 C ATOM 860 O VAL A 58 9.099 -4.464 -6.542 1.00 0.39 O ATOM 861 CB VAL A 58 10.157 -2.418 -3.881 1.00 0.47 C ATOM 862 CG1 VAL A 58 11.167 -1.346 -3.521 1.00 0.61 C ATOM 863 CG2 VAL A 58 8.765 -1.809 -4.001 1.00 0.50 C ATOM 0 H VAL A 58 9.728 -1.996 -6.698 1.00 0.37 H new ATOM 0 HA VAL A 58 11.596 -3.510 -5.015 1.00 0.39 H new ATOM 0 HB VAL A 58 10.131 -3.160 -3.083 1.00 0.47 H new ATOM 0 HG11 VAL A 58 10.853 -0.842 -2.607 1.00 0.61 H new ATOM 0 HG12 VAL A 58 12.144 -1.804 -3.365 1.00 0.61 H new ATOM 0 HG13 VAL A 58 11.232 -0.620 -4.332 1.00 0.61 H new ATOM 0 HG21 VAL A 58 8.509 -1.301 -3.071 1.00 0.50 H new ATOM 0 HG22 VAL A 58 8.751 -1.093 -4.822 1.00 0.50 H new ATOM 0 HG23 VAL A 58 8.038 -2.598 -4.195 1.00 0.50 H new ATOM 873 N SER A 59 9.546 -5.240 -4.498 1.00 0.42 N ATOM 874 CA SER A 59 8.697 -6.395 -4.653 1.00 0.50 C ATOM 875 C SER A 59 8.043 -6.779 -3.332 1.00 0.48 C ATOM 876 O SER A 59 8.661 -6.663 -2.262 1.00 0.61 O ATOM 877 CB SER A 59 9.491 -7.565 -5.222 1.00 0.68 C ATOM 878 OG SER A 59 10.042 -7.233 -6.496 1.00 1.55 O ATOM 0 H SER A 59 10.026 -5.185 -3.600 1.00 0.42 H new ATOM 0 HA SER A 59 7.903 -6.140 -5.355 1.00 0.50 H new ATOM 0 HB2 SER A 59 10.292 -7.835 -4.534 1.00 0.68 H new ATOM 0 HB3 SER A 59 8.844 -8.437 -5.317 1.00 0.68 H new ATOM 0 HG SER A 59 10.549 -7.997 -6.842 1.00 1.55 H new ATOM 884 N ILE A 60 6.797 -7.188 -3.409 1.00 0.42 N ATOM 885 CA ILE A 60 6.037 -7.625 -2.255 1.00 0.43 C ATOM 886 C ILE A 60 5.417 -8.994 -2.536 1.00 0.48 C ATOM 887 O ILE A 60 4.669 -9.159 -3.512 1.00 0.51 O ATOM 888 CB ILE A 60 4.906 -6.618 -1.899 1.00 0.39 C ATOM 889 CG1 ILE A 60 5.502 -5.258 -1.534 1.00 0.42 C ATOM 890 CG2 ILE A 60 4.028 -7.151 -0.755 1.00 0.44 C ATOM 891 CD1 ILE A 60 4.476 -4.209 -1.218 1.00 0.50 C ATOM 0 H ILE A 60 6.275 -7.228 -4.284 1.00 0.42 H new ATOM 0 HA ILE A 60 6.722 -7.685 -1.409 1.00 0.43 H new ATOM 0 HB ILE A 60 4.271 -6.496 -2.776 1.00 0.39 H new ATOM 0 HG12 ILE A 60 6.160 -5.380 -0.673 1.00 0.42 H new ATOM 0 HG13 ILE A 60 6.121 -4.910 -2.361 1.00 0.42 H new ATOM 0 HG21 ILE A 60 3.246 -6.426 -0.528 1.00 0.44 H new ATOM 0 HG22 ILE A 60 3.572 -8.094 -1.056 1.00 0.44 H new ATOM 0 HG23 ILE A 60 4.642 -7.311 0.131 1.00 0.44 H new ATOM 0 HD11 ILE A 60 4.977 -3.273 -0.969 1.00 0.50 H new ATOM 0 HD12 ILE A 60 3.833 -4.057 -2.085 1.00 0.50 H new ATOM 0 HD13 ILE A 60 3.872 -4.534 -0.371 1.00 0.50 H new ATOM 903 N PRO A 61 5.762 -9.997 -1.718 1.00 0.55 N ATOM 904 CA PRO A 61 5.208 -11.358 -1.826 1.00 0.61 C ATOM 905 C PRO A 61 3.693 -11.375 -1.625 1.00 0.52 C ATOM 906 O PRO A 61 3.166 -10.636 -0.776 1.00 0.43 O ATOM 907 CB PRO A 61 5.876 -12.096 -0.661 1.00 0.69 C ATOM 908 CG PRO A 61 7.121 -11.328 -0.401 1.00 0.75 C ATOM 909 CD PRO A 61 6.751 -9.901 -0.630 1.00 0.63 C ATOM 0 HA PRO A 61 5.390 -11.796 -2.807 1.00 0.61 H new ATOM 0 HB2 PRO A 61 5.231 -12.117 0.218 1.00 0.69 H new ATOM 0 HB3 PRO A 61 6.095 -13.132 -0.920 1.00 0.69 H new ATOM 0 HG2 PRO A 61 7.476 -11.485 0.618 1.00 0.75 H new ATOM 0 HG3 PRO A 61 7.924 -11.640 -1.070 1.00 0.75 H new ATOM 0 HD2 PRO A 61 6.327 -9.443 0.264 1.00 0.63 H new ATOM 0 HD3 PRO A 61 7.613 -9.300 -0.918 1.00 0.63 H new ATOM 917 N ASP A 62 3.012 -12.226 -2.378 1.00 0.58 N ATOM 918 CA ASP A 62 1.548 -12.386 -2.297 1.00 0.57 C ATOM 919 C ASP A 62 1.123 -12.729 -0.884 1.00 0.48 C ATOM 920 O ASP A 62 0.176 -12.151 -0.341 1.00 0.49 O ATOM 921 CB ASP A 62 1.026 -13.485 -3.246 1.00 0.74 C ATOM 922 CG ASP A 62 1.183 -13.175 -4.718 1.00 1.16 C ATOM 923 OD1 ASP A 62 2.267 -13.435 -5.289 1.00 1.38 O ATOM 924 OD2 ASP A 62 0.248 -12.614 -5.318 1.00 1.91 O ATOM 0 H ASP A 62 3.452 -12.833 -3.070 1.00 0.58 H new ATOM 0 HA ASP A 62 1.118 -11.431 -2.599 1.00 0.57 H new ATOM 0 HB2 ASP A 62 1.550 -14.415 -3.026 1.00 0.74 H new ATOM 0 HB3 ASP A 62 -0.030 -13.657 -3.035 1.00 0.74 H new ATOM 929 N ASP A 63 1.872 -13.614 -0.259 1.00 0.51 N ATOM 930 CA ASP A 63 1.546 -14.061 1.088 1.00 0.55 C ATOM 931 C ASP A 63 1.812 -12.990 2.107 1.00 0.45 C ATOM 932 O ASP A 63 1.196 -12.972 3.159 1.00 0.48 O ATOM 933 CB ASP A 63 2.293 -15.345 1.472 1.00 0.80 C ATOM 934 CG ASP A 63 1.719 -16.586 0.832 1.00 1.25 C ATOM 935 OD1 ASP A 63 2.144 -16.941 -0.281 1.00 1.94 O ATOM 936 OD2 ASP A 63 0.825 -17.220 1.408 1.00 1.88 O ATOM 0 H ASP A 63 2.709 -14.040 -0.657 1.00 0.51 H new ATOM 0 HA ASP A 63 0.478 -14.281 1.084 1.00 0.55 H new ATOM 0 HB2 ASP A 63 3.340 -15.248 1.184 1.00 0.80 H new ATOM 0 HB3 ASP A 63 2.270 -15.460 2.556 1.00 0.80 H new ATOM 941 N VAL A 64 2.717 -12.092 1.799 1.00 0.43 N ATOM 942 CA VAL A 64 3.023 -11.004 2.703 1.00 0.43 C ATOM 943 C VAL A 64 2.008 -9.864 2.527 1.00 0.34 C ATOM 944 O VAL A 64 1.623 -9.208 3.488 1.00 0.37 O ATOM 945 CB VAL A 64 4.488 -10.506 2.563 1.00 0.57 C ATOM 946 CG1 VAL A 64 4.779 -9.377 3.540 1.00 0.66 C ATOM 947 CG2 VAL A 64 5.446 -11.656 2.819 1.00 0.70 C ATOM 0 H VAL A 64 3.254 -12.091 0.932 1.00 0.43 H new ATOM 0 HA VAL A 64 2.936 -11.385 3.720 1.00 0.43 H new ATOM 0 HB VAL A 64 4.624 -10.128 1.550 1.00 0.57 H new ATOM 0 HG11 VAL A 64 5.811 -9.049 3.419 1.00 0.66 H new ATOM 0 HG12 VAL A 64 4.107 -8.542 3.342 1.00 0.66 H new ATOM 0 HG13 VAL A 64 4.627 -9.730 4.560 1.00 0.66 H new ATOM 0 HG21 VAL A 64 6.473 -11.303 2.720 1.00 0.70 H new ATOM 0 HG22 VAL A 64 5.290 -12.042 3.827 1.00 0.70 H new ATOM 0 HG23 VAL A 64 5.264 -12.450 2.094 1.00 0.70 H new ATOM 957 N ALA A 65 1.565 -9.644 1.300 1.00 0.32 N ATOM 958 CA ALA A 65 0.519 -8.659 1.047 1.00 0.34 C ATOM 959 C ALA A 65 -0.780 -9.083 1.730 1.00 0.37 C ATOM 960 O ALA A 65 -1.478 -8.275 2.299 1.00 0.46 O ATOM 961 CB ALA A 65 0.319 -8.430 -0.432 1.00 0.42 C ATOM 0 H ALA A 65 1.907 -10.127 0.469 1.00 0.32 H new ATOM 0 HA ALA A 65 0.835 -7.707 1.474 1.00 0.34 H new ATOM 0 HB1 ALA A 65 -0.468 -7.691 -0.583 1.00 0.42 H new ATOM 0 HB2 ALA A 65 1.247 -8.067 -0.873 1.00 0.42 H new ATOM 0 HB3 ALA A 65 0.032 -9.367 -0.910 1.00 0.42 H new ATOM 967 N GLY A 66 -1.050 -10.381 1.726 1.00 0.39 N ATOM 968 CA GLY A 66 -2.215 -10.908 2.432 1.00 0.50 C ATOM 969 C GLY A 66 -1.919 -11.138 3.912 1.00 0.52 C ATOM 970 O GLY A 66 -2.622 -11.889 4.599 1.00 0.73 O ATOM 0 H GLY A 66 -0.486 -11.084 1.248 1.00 0.39 H new ATOM 0 HA2 GLY A 66 -3.048 -10.212 2.331 1.00 0.50 H new ATOM 0 HA3 GLY A 66 -2.526 -11.846 1.972 1.00 0.50 H new ATOM 974 N ARG A 67 -0.878 -10.494 4.382 1.00 0.42 N ATOM 975 CA ARG A 67 -0.406 -10.586 5.745 1.00 0.50 C ATOM 976 C ARG A 67 -0.409 -9.194 6.419 1.00 0.49 C ATOM 977 O ARG A 67 -0.383 -9.084 7.653 1.00 0.60 O ATOM 978 CB ARG A 67 1.001 -11.225 5.726 1.00 0.56 C ATOM 979 CG ARG A 67 1.791 -11.184 7.011 1.00 1.09 C ATOM 980 CD ARG A 67 3.149 -11.804 6.788 1.00 1.24 C ATOM 981 NE ARG A 67 4.048 -11.600 7.910 1.00 2.11 N ATOM 982 CZ ARG A 67 5.313 -12.020 7.958 1.00 2.57 C ATOM 983 NH1 ARG A 67 5.807 -12.825 6.999 1.00 2.21 N ATOM 984 NH2 ARG A 67 6.067 -11.662 8.984 1.00 3.62 N ATOM 0 H ARG A 67 -0.315 -9.868 3.806 1.00 0.42 H new ATOM 0 HA ARG A 67 -1.070 -11.214 6.338 1.00 0.50 H new ATOM 0 HB2 ARG A 67 0.895 -12.268 5.427 1.00 0.56 H new ATOM 0 HB3 ARG A 67 1.587 -10.729 4.952 1.00 0.56 H new ATOM 0 HG2 ARG A 67 1.901 -10.154 7.350 1.00 1.09 H new ATOM 0 HG3 ARG A 67 1.258 -11.722 7.795 1.00 1.09 H new ATOM 0 HD2 ARG A 67 3.031 -12.873 6.611 1.00 1.24 H new ATOM 0 HD3 ARG A 67 3.595 -11.379 5.888 1.00 1.24 H new ATOM 0 HE ARG A 67 3.685 -11.099 8.721 1.00 2.11 H new ATOM 0 HH11 ARG A 67 5.212 -13.120 6.225 1.00 2.21 H new ATOM 0 HH12 ARG A 67 6.776 -13.140 7.047 1.00 2.21 H new ATOM 0 HH21 ARG A 67 5.679 -11.074 9.722 1.00 3.62 H new ATOM 0 HH22 ARG A 67 7.037 -11.974 9.038 1.00 3.62 H new ATOM 998 N VAL A 68 -0.501 -8.142 5.622 1.00 0.44 N ATOM 999 CA VAL A 68 -0.508 -6.787 6.159 1.00 0.44 C ATOM 1000 C VAL A 68 -1.915 -6.416 6.663 1.00 0.52 C ATOM 1001 O VAL A 68 -2.920 -6.854 6.099 1.00 0.94 O ATOM 1002 CB VAL A 68 0.034 -5.735 5.138 1.00 0.46 C ATOM 1003 CG1 VAL A 68 1.489 -6.014 4.800 1.00 0.50 C ATOM 1004 CG2 VAL A 68 -0.795 -5.707 3.870 1.00 0.57 C ATOM 0 H VAL A 68 -0.572 -8.197 4.606 1.00 0.44 H new ATOM 0 HA VAL A 68 0.178 -6.768 7.006 1.00 0.44 H new ATOM 0 HB VAL A 68 -0.040 -4.756 5.612 1.00 0.46 H new ATOM 0 HG11 VAL A 68 1.846 -5.270 4.088 1.00 0.50 H new ATOM 0 HG12 VAL A 68 2.089 -5.965 5.708 1.00 0.50 H new ATOM 0 HG13 VAL A 68 1.576 -7.008 4.361 1.00 0.50 H new ATOM 0 HG21 VAL A 68 -0.387 -4.964 3.185 1.00 0.57 H new ATOM 0 HG22 VAL A 68 -0.770 -6.689 3.397 1.00 0.57 H new ATOM 0 HG23 VAL A 68 -1.825 -5.448 4.115 1.00 0.57 H new ATOM 1014 N ASP A 69 -1.972 -5.687 7.762 1.00 0.40 N ATOM 1015 CA ASP A 69 -3.260 -5.317 8.375 1.00 0.57 C ATOM 1016 C ASP A 69 -3.699 -3.911 7.954 1.00 0.40 C ATOM 1017 O ASP A 69 -4.825 -3.704 7.477 1.00 0.48 O ATOM 1018 CB ASP A 69 -3.166 -5.421 9.906 1.00 0.94 C ATOM 1019 CG ASP A 69 -4.484 -5.193 10.622 1.00 1.52 C ATOM 1020 OD1 ASP A 69 -5.341 -6.116 10.615 1.00 1.76 O ATOM 1021 OD2 ASP A 69 -4.676 -4.120 11.226 1.00 2.46 O ATOM 0 H ASP A 69 -1.152 -5.335 8.256 1.00 0.40 H new ATOM 0 HA ASP A 69 -4.017 -6.016 8.019 1.00 0.57 H new ATOM 0 HB2 ASP A 69 -2.787 -6.408 10.170 1.00 0.94 H new ATOM 0 HB3 ASP A 69 -2.438 -4.693 10.265 1.00 0.94 H new ATOM 1026 N THR A 70 -2.821 -2.951 8.136 1.00 0.35 N ATOM 1027 CA THR A 70 -3.094 -1.578 7.768 1.00 0.30 C ATOM 1028 C THR A 70 -2.172 -1.156 6.625 1.00 0.26 C ATOM 1029 O THR A 70 -1.130 -1.802 6.393 1.00 0.26 O ATOM 1030 CB THR A 70 -2.844 -0.637 8.964 1.00 0.44 C ATOM 1031 OG1 THR A 70 -1.487 -0.798 9.424 1.00 0.54 O ATOM 1032 CG2 THR A 70 -3.810 -0.930 10.096 1.00 0.52 C ATOM 0 H THR A 70 -1.897 -3.099 8.543 1.00 0.35 H new ATOM 0 HA THR A 70 -4.137 -1.510 7.460 1.00 0.30 H new ATOM 0 HB THR A 70 -3.004 0.391 8.638 1.00 0.44 H new ATOM 0 HG1 THR A 70 -1.371 -0.324 10.274 1.00 0.54 H new ATOM 0 HG21 THR A 70 -3.613 -0.253 10.927 1.00 0.52 H new ATOM 0 HG22 THR A 70 -4.833 -0.788 9.747 1.00 0.52 H new ATOM 0 HG23 THR A 70 -3.680 -1.960 10.428 1.00 0.52 H new ATOM 1040 N PRO A 71 -2.533 -0.094 5.867 1.00 0.27 N ATOM 1041 CA PRO A 71 -1.664 0.475 4.841 1.00 0.28 C ATOM 1042 C PRO A 71 -0.329 0.908 5.423 1.00 0.27 C ATOM 1043 O PRO A 71 0.660 0.926 4.722 1.00 0.30 O ATOM 1044 CB PRO A 71 -2.444 1.683 4.331 1.00 0.33 C ATOM 1045 CG PRO A 71 -3.852 1.331 4.599 1.00 0.35 C ATOM 1046 CD PRO A 71 -3.836 0.587 5.898 1.00 0.33 C ATOM 0 HA PRO A 71 -1.426 -0.243 4.056 1.00 0.28 H new ATOM 0 HB2 PRO A 71 -2.154 2.596 4.852 1.00 0.33 H new ATOM 0 HB3 PRO A 71 -2.269 1.853 3.269 1.00 0.33 H new ATOM 0 HG2 PRO A 71 -4.474 2.223 4.665 1.00 0.35 H new ATOM 0 HG3 PRO A 71 -4.262 0.715 3.799 1.00 0.35 H new ATOM 0 HD2 PRO A 71 -3.920 1.260 6.751 1.00 0.33 H new ATOM 0 HD3 PRO A 71 -4.661 -0.122 5.969 1.00 0.33 H new ATOM 1054 N ARG A 72 -0.325 1.277 6.717 1.00 0.29 N ATOM 1055 CA ARG A 72 0.907 1.599 7.445 1.00 0.34 C ATOM 1056 C ARG A 72 1.902 0.455 7.325 1.00 0.32 C ATOM 1057 O ARG A 72 3.068 0.657 7.000 1.00 0.35 O ATOM 1058 CB ARG A 72 0.634 1.824 8.925 1.00 0.42 C ATOM 1059 CG ARG A 72 1.889 2.185 9.705 1.00 0.72 C ATOM 1060 CD ARG A 72 1.702 2.016 11.188 1.00 0.75 C ATOM 1061 NE ARG A 72 0.607 2.818 11.721 1.00 0.84 N ATOM 1062 CZ ARG A 72 0.161 2.727 12.976 1.00 1.44 C ATOM 1063 NH1 ARG A 72 0.672 1.824 13.807 1.00 2.34 N ATOM 1064 NH2 ARG A 72 -0.805 3.509 13.375 1.00 1.57 N ATOM 0 H ARG A 72 -1.171 1.359 7.280 1.00 0.29 H new ATOM 0 HA ARG A 72 1.311 2.511 7.005 1.00 0.34 H new ATOM 0 HB2 ARG A 72 -0.101 2.621 9.038 1.00 0.42 H new ATOM 0 HB3 ARG A 72 0.194 0.922 9.350 1.00 0.42 H new ATOM 0 HG2 ARG A 72 2.716 1.558 9.371 1.00 0.72 H new ATOM 0 HG3 ARG A 72 2.164 3.218 9.490 1.00 0.72 H new ATOM 0 HD2 ARG A 72 1.515 0.965 11.407 1.00 0.75 H new ATOM 0 HD3 ARG A 72 2.626 2.288 11.698 1.00 0.75 H new ATOM 0 HE ARG A 72 0.155 3.488 11.098 1.00 0.84 H new ATOM 0 HH11 ARG A 72 1.409 1.196 13.487 1.00 2.34 H new ATOM 0 HH12 ARG A 72 0.327 1.759 14.765 1.00 2.34 H new ATOM 0 HH21 ARG A 72 -1.214 4.184 12.729 1.00 1.57 H new ATOM 0 HH22 ARG A 72 -1.151 3.445 14.333 1.00 1.57 H new ATOM 1078 N GLU A 73 1.407 -0.749 7.578 1.00 0.30 N ATOM 1079 CA GLU A 73 2.214 -1.956 7.561 1.00 0.31 C ATOM 1080 C GLU A 73 2.746 -2.193 6.149 1.00 0.30 C ATOM 1081 O GLU A 73 3.919 -2.495 5.951 1.00 0.33 O ATOM 1082 CB GLU A 73 1.347 -3.145 8.011 1.00 0.36 C ATOM 1083 CG GLU A 73 2.106 -4.438 8.226 1.00 0.42 C ATOM 1084 CD GLU A 73 3.100 -4.323 9.347 1.00 1.08 C ATOM 1085 OE1 GLU A 73 2.735 -4.580 10.506 1.00 1.74 O ATOM 1086 OE2 GLU A 73 4.250 -3.970 9.106 1.00 1.68 O ATOM 0 H GLU A 73 0.426 -0.914 7.802 1.00 0.30 H new ATOM 0 HA GLU A 73 3.059 -1.850 8.241 1.00 0.31 H new ATOM 0 HB2 GLU A 73 0.842 -2.878 8.939 1.00 0.36 H new ATOM 0 HB3 GLU A 73 0.572 -3.315 7.264 1.00 0.36 H new ATOM 0 HG2 GLU A 73 1.402 -5.240 8.446 1.00 0.42 H new ATOM 0 HG3 GLU A 73 2.625 -4.712 7.307 1.00 0.42 H new ATOM 1093 N LEU A 74 1.881 -1.980 5.178 1.00 0.28 N ATOM 1094 CA LEU A 74 2.215 -2.162 3.775 1.00 0.31 C ATOM 1095 C LEU A 74 3.260 -1.088 3.360 1.00 0.31 C ATOM 1096 O LEU A 74 4.229 -1.385 2.663 1.00 0.34 O ATOM 1097 CB LEU A 74 0.889 -2.099 2.948 1.00 0.32 C ATOM 1098 CG LEU A 74 0.889 -2.550 1.462 1.00 0.35 C ATOM 1099 CD1 LEU A 74 1.558 -1.536 0.547 1.00 0.60 C ATOM 1100 CD2 LEU A 74 1.553 -3.914 1.314 1.00 0.50 C ATOM 0 H LEU A 74 0.921 -1.674 5.338 1.00 0.28 H new ATOM 0 HA LEU A 74 2.674 -3.132 3.583 1.00 0.31 H new ATOM 0 HB2 LEU A 74 0.149 -2.704 3.472 1.00 0.32 H new ATOM 0 HB3 LEU A 74 0.536 -1.068 2.976 1.00 0.32 H new ATOM 0 HG LEU A 74 -0.154 -2.624 1.154 1.00 0.35 H new ATOM 0 HD11 LEU A 74 1.531 -1.900 -0.480 1.00 0.60 H new ATOM 0 HD12 LEU A 74 1.029 -0.585 0.609 1.00 0.60 H new ATOM 0 HD13 LEU A 74 2.594 -1.396 0.855 1.00 0.60 H new ATOM 0 HD21 LEU A 74 1.543 -4.212 0.266 1.00 0.50 H new ATOM 0 HD22 LEU A 74 2.583 -3.857 1.665 1.00 0.50 H new ATOM 0 HD23 LEU A 74 1.008 -4.650 1.906 1.00 0.50 H new ATOM 1112 N LEU A 75 3.053 0.137 3.830 1.00 0.32 N ATOM 1113 CA LEU A 75 3.974 1.258 3.622 1.00 0.34 C ATOM 1114 C LEU A 75 5.352 0.936 4.176 1.00 0.33 C ATOM 1115 O LEU A 75 6.362 1.063 3.481 1.00 0.31 O ATOM 1116 CB LEU A 75 3.436 2.522 4.315 1.00 0.38 C ATOM 1117 CG LEU A 75 4.322 3.775 4.244 1.00 0.45 C ATOM 1118 CD1 LEU A 75 4.509 4.218 2.813 1.00 0.52 C ATOM 1119 CD2 LEU A 75 3.731 4.902 5.077 1.00 0.52 C ATOM 0 H LEU A 75 2.228 0.387 4.376 1.00 0.32 H new ATOM 0 HA LEU A 75 4.054 1.432 2.549 1.00 0.34 H new ATOM 0 HB2 LEU A 75 2.467 2.764 3.878 1.00 0.38 H new ATOM 0 HB3 LEU A 75 3.262 2.287 5.365 1.00 0.38 H new ATOM 0 HG LEU A 75 5.299 3.521 4.655 1.00 0.45 H new ATOM 0 HD11 LEU A 75 5.140 5.107 2.787 1.00 0.52 H new ATOM 0 HD12 LEU A 75 4.984 3.419 2.244 1.00 0.52 H new ATOM 0 HD13 LEU A 75 3.538 4.449 2.374 1.00 0.52 H new ATOM 0 HD21 LEU A 75 4.375 5.779 5.012 1.00 0.52 H new ATOM 0 HD22 LEU A 75 2.739 5.151 4.700 1.00 0.52 H new ATOM 0 HD23 LEU A 75 3.655 4.584 6.117 1.00 0.52 H new ATOM 1131 N ASP A 76 5.379 0.500 5.427 1.00 0.35 N ATOM 1132 CA ASP A 76 6.627 0.196 6.129 1.00 0.37 C ATOM 1133 C ASP A 76 7.349 -0.949 5.452 1.00 0.34 C ATOM 1134 O ASP A 76 8.569 -0.950 5.353 1.00 0.35 O ATOM 1135 CB ASP A 76 6.366 -0.150 7.592 1.00 0.45 C ATOM 1136 CG ASP A 76 7.642 -0.219 8.402 1.00 0.55 C ATOM 1137 OD1 ASP A 76 8.258 -1.303 8.448 1.00 0.59 O ATOM 1138 OD2 ASP A 76 8.056 0.791 9.004 1.00 0.69 O ATOM 0 H ASP A 76 4.541 0.346 5.987 1.00 0.35 H new ATOM 0 HA ASP A 76 7.255 1.086 6.092 1.00 0.37 H new ATOM 0 HB2 ASP A 76 5.702 0.597 8.027 1.00 0.45 H new ATOM 0 HB3 ASP A 76 5.849 -1.108 7.650 1.00 0.45 H new ATOM 1143 N LEU A 77 6.577 -1.892 4.947 1.00 0.34 N ATOM 1144 CA LEU A 77 7.102 -3.040 4.228 1.00 0.35 C ATOM 1145 C LEU A 77 7.835 -2.575 2.967 1.00 0.34 C ATOM 1146 O LEU A 77 8.914 -3.091 2.627 1.00 0.43 O ATOM 1147 CB LEU A 77 5.948 -3.969 3.846 1.00 0.38 C ATOM 1148 CG LEU A 77 6.307 -5.242 3.087 1.00 0.43 C ATOM 1149 CD1 LEU A 77 7.159 -6.169 3.946 1.00 1.15 C ATOM 1150 CD2 LEU A 77 5.045 -5.940 2.621 1.00 1.54 C ATOM 0 H LEU A 77 5.560 -1.884 5.024 1.00 0.34 H new ATOM 0 HA LEU A 77 7.804 -3.577 4.866 1.00 0.35 H new ATOM 0 HB2 LEU A 77 5.426 -4.255 4.759 1.00 0.38 H new ATOM 0 HB3 LEU A 77 5.242 -3.401 3.240 1.00 0.38 H new ATOM 0 HG LEU A 77 6.898 -4.970 2.212 1.00 0.43 H new ATOM 0 HD11 LEU A 77 7.401 -7.069 3.381 1.00 1.15 H new ATOM 0 HD12 LEU A 77 8.080 -5.659 4.228 1.00 1.15 H new ATOM 0 HD13 LEU A 77 6.606 -6.443 4.845 1.00 1.15 H new ATOM 0 HD21 LEU A 77 5.310 -6.848 2.080 1.00 1.54 H new ATOM 0 HD22 LEU A 77 4.432 -6.198 3.485 1.00 1.54 H new ATOM 0 HD23 LEU A 77 4.484 -5.276 1.963 1.00 1.54 H new ATOM 1162 N ILE A 78 7.272 -1.579 2.300 1.00 0.27 N ATOM 1163 CA ILE A 78 7.881 -1.034 1.113 1.00 0.26 C ATOM 1164 C ILE A 78 9.073 -0.189 1.492 1.00 0.28 C ATOM 1165 O ILE A 78 10.093 -0.255 0.851 1.00 0.33 O ATOM 1166 CB ILE A 78 6.878 -0.240 0.227 1.00 0.21 C ATOM 1167 CG1 ILE A 78 5.784 -1.194 -0.249 1.00 0.25 C ATOM 1168 CG2 ILE A 78 7.587 0.415 -0.969 1.00 0.25 C ATOM 1169 CD1 ILE A 78 4.790 -0.601 -1.215 1.00 0.29 C ATOM 0 H ILE A 78 6.393 -1.136 2.567 1.00 0.27 H new ATOM 0 HA ILE A 78 8.217 -1.871 0.501 1.00 0.26 H new ATOM 0 HB ILE A 78 6.436 0.563 0.817 1.00 0.21 H new ATOM 0 HG12 ILE A 78 6.256 -2.055 -0.722 1.00 0.25 H new ATOM 0 HG13 ILE A 78 5.243 -1.565 0.622 1.00 0.25 H new ATOM 0 HG21 ILE A 78 6.859 0.962 -1.568 1.00 0.25 H new ATOM 0 HG22 ILE A 78 8.350 1.104 -0.607 1.00 0.25 H new ATOM 0 HG23 ILE A 78 8.055 -0.356 -1.581 1.00 0.25 H new ATOM 0 HD11 ILE A 78 4.056 -1.358 -1.492 1.00 0.29 H new ATOM 0 HD12 ILE A 78 4.283 0.241 -0.744 1.00 0.29 H new ATOM 0 HD13 ILE A 78 5.311 -0.257 -2.108 1.00 0.29 H new ATOM 1181 N ASN A 79 8.957 0.555 2.573 1.00 0.28 N ATOM 1182 CA ASN A 79 10.075 1.361 3.068 1.00 0.32 C ATOM 1183 C ASN A 79 11.249 0.474 3.467 1.00 0.34 C ATOM 1184 O ASN A 79 12.412 0.832 3.259 1.00 0.37 O ATOM 1185 CB ASN A 79 9.664 2.281 4.230 1.00 0.37 C ATOM 1186 CG ASN A 79 8.802 3.457 3.788 1.00 0.43 C ATOM 1187 OD1 ASN A 79 8.905 3.927 2.664 1.00 1.24 O ATOM 1188 ND2 ASN A 79 7.984 3.960 4.672 1.00 0.69 N ATOM 0 H ASN A 79 8.106 0.624 3.130 1.00 0.28 H new ATOM 0 HA ASN A 79 10.390 2.006 2.248 1.00 0.32 H new ATOM 0 HB2 ASN A 79 9.118 1.697 4.972 1.00 0.37 H new ATOM 0 HB3 ASN A 79 10.561 2.660 4.720 1.00 0.37 H new ATOM 0 HD21 ASN A 79 7.408 4.767 4.433 1.00 0.69 H new ATOM 0 HD22 ASN A 79 7.920 3.546 5.602 1.00 0.69 H new ATOM 1195 N GLY A 80 10.944 -0.691 4.013 1.00 0.37 N ATOM 1196 CA GLY A 80 11.966 -1.666 4.333 1.00 0.43 C ATOM 1197 C GLY A 80 12.616 -2.216 3.071 1.00 0.42 C ATOM 1198 O GLY A 80 13.815 -2.511 3.047 1.00 0.50 O ATOM 0 H GLY A 80 9.994 -0.983 4.243 1.00 0.37 H new ATOM 0 HA2 GLY A 80 12.725 -1.207 4.966 1.00 0.43 H new ATOM 0 HA3 GLY A 80 11.526 -2.483 4.905 1.00 0.43 H new ATOM 1202 N ALA A 81 11.829 -2.340 2.019 1.00 0.38 N ATOM 1203 CA ALA A 81 12.331 -2.777 0.725 1.00 0.40 C ATOM 1204 C ALA A 81 13.142 -1.646 0.072 1.00 0.37 C ATOM 1205 O ALA A 81 14.128 -1.882 -0.613 1.00 0.44 O ATOM 1206 CB ALA A 81 11.173 -3.213 -0.173 1.00 0.42 C ATOM 0 H ALA A 81 10.828 -2.142 2.034 1.00 0.38 H new ATOM 0 HA ALA A 81 12.988 -3.635 0.865 1.00 0.40 H new ATOM 0 HB1 ALA A 81 11.563 -3.537 -1.138 1.00 0.42 H new ATOM 0 HB2 ALA A 81 10.638 -4.038 0.298 1.00 0.42 H new ATOM 0 HB3 ALA A 81 10.491 -2.375 -0.320 1.00 0.42 H new ATOM 1212 N LEU A 82 12.739 -0.413 0.346 1.00 0.35 N ATOM 1213 CA LEU A 82 13.399 0.779 -0.174 1.00 0.39 C ATOM 1214 C LEU A 82 14.761 0.990 0.460 1.00 0.53 C ATOM 1215 O LEU A 82 15.559 1.754 -0.038 1.00 0.67 O ATOM 1216 CB LEU A 82 12.518 2.020 0.022 1.00 0.39 C ATOM 1217 CG LEU A 82 11.229 2.059 -0.801 1.00 0.37 C ATOM 1218 CD1 LEU A 82 10.356 3.221 -0.377 1.00 0.49 C ATOM 1219 CD2 LEU A 82 11.552 2.163 -2.282 1.00 0.49 C ATOM 0 H LEU A 82 11.937 -0.209 0.942 1.00 0.35 H new ATOM 0 HA LEU A 82 13.552 0.625 -1.242 1.00 0.39 H new ATOM 0 HB2 LEU A 82 12.255 2.093 1.077 1.00 0.39 H new ATOM 0 HB3 LEU A 82 13.109 2.903 -0.221 1.00 0.39 H new ATOM 0 HG LEU A 82 10.682 1.133 -0.622 1.00 0.37 H new ATOM 0 HD11 LEU A 82 9.445 3.229 -0.976 1.00 0.49 H new ATOM 0 HD12 LEU A 82 10.097 3.116 0.677 1.00 0.49 H new ATOM 0 HD13 LEU A 82 10.897 4.156 -0.526 1.00 0.49 H new ATOM 0 HD21 LEU A 82 10.625 2.190 -2.855 1.00 0.49 H new ATOM 0 HD22 LEU A 82 12.120 3.075 -2.467 1.00 0.49 H new ATOM 0 HD23 LEU A 82 12.143 1.299 -2.587 1.00 0.49 H new ATOM 1231 N ALA A 83 15.028 0.298 1.558 1.00 0.63 N ATOM 1232 CA ALA A 83 16.331 0.377 2.211 1.00 0.81 C ATOM 1233 C ALA A 83 17.424 -0.195 1.302 1.00 0.84 C ATOM 1234 O ALA A 83 18.601 0.172 1.396 1.00 1.00 O ATOM 1235 CB ALA A 83 16.312 -0.348 3.545 1.00 0.99 C ATOM 0 H ALA A 83 14.362 -0.324 2.017 1.00 0.63 H new ATOM 0 HA ALA A 83 16.554 1.427 2.399 1.00 0.81 H new ATOM 0 HB1 ALA A 83 17.294 -0.275 4.013 1.00 0.99 H new ATOM 0 HB2 ALA A 83 15.566 0.107 4.196 1.00 0.99 H new ATOM 0 HB3 ALA A 83 16.063 -1.397 3.385 1.00 0.99 H new ATOM 1241 N GLU A 84 17.033 -1.083 0.413 1.00 0.79 N ATOM 1242 CA GLU A 84 17.960 -1.683 -0.519 1.00 0.94 C ATOM 1243 C GLU A 84 17.643 -1.203 -1.933 1.00 0.95 C ATOM 1244 O GLU A 84 18.017 -1.836 -2.928 1.00 1.34 O ATOM 1245 CB GLU A 84 17.903 -3.210 -0.425 1.00 1.11 C ATOM 1246 CG GLU A 84 16.547 -3.805 -0.738 1.00 1.64 C ATOM 1247 CD GLU A 84 16.544 -5.293 -0.651 1.00 1.84 C ATOM 1248 OE1 GLU A 84 16.970 -5.956 -1.611 1.00 2.22 O ATOM 1249 OE2 GLU A 84 16.118 -5.835 0.387 1.00 2.18 O ATOM 0 H GLU A 84 16.070 -1.407 0.317 1.00 0.79 H new ATOM 0 HA GLU A 84 18.975 -1.376 -0.267 1.00 0.94 H new ATOM 0 HB2 GLU A 84 18.638 -3.632 -1.110 1.00 1.11 H new ATOM 0 HB3 GLU A 84 18.195 -3.511 0.581 1.00 1.11 H new ATOM 0 HG2 GLU A 84 15.808 -3.402 -0.045 1.00 1.64 H new ATOM 0 HG3 GLU A 84 16.243 -3.502 -1.740 1.00 1.64 H new ATOM 1256 N ALA A 85 16.989 -0.071 -2.011 1.00 0.92 N ATOM 1257 CA ALA A 85 16.616 0.522 -3.264 1.00 1.13 C ATOM 1258 C ALA A 85 16.970 1.993 -3.230 1.00 1.45 C ATOM 1259 O ALA A 85 17.322 2.525 -2.166 1.00 2.15 O ATOM 1260 CB ALA A 85 15.124 0.333 -3.516 1.00 1.72 C ATOM 0 H ALA A 85 16.699 0.468 -1.195 1.00 0.92 H new ATOM 0 HA ALA A 85 17.156 0.037 -4.077 1.00 1.13 H new ATOM 0 HB1 ALA A 85 14.856 0.788 -4.470 1.00 1.72 H new ATOM 0 HB2 ALA A 85 14.892 -0.732 -3.543 1.00 1.72 H new ATOM 0 HB3 ALA A 85 14.557 0.808 -2.715 1.00 1.72 H new ATOM 1266 N ALA A 86 16.916 2.633 -4.360 1.00 1.81 N ATOM 1267 CA ALA A 86 17.189 4.038 -4.455 1.00 2.61 C ATOM 1268 C ALA A 86 16.495 4.580 -5.686 1.00 2.71 C ATOM 1269 O ALA A 86 15.257 4.520 -5.735 1.00 3.04 O ATOM 1270 CB ALA A 86 18.700 4.278 -4.521 1.00 3.54 C ATOM 1271 OXT ALA A 86 17.174 5.064 -6.623 1.00 3.10 O ATOM 0 H ALA A 86 16.680 2.192 -5.249 1.00 1.81 H new ATOM 0 HA ALA A 86 16.812 4.556 -3.573 1.00 2.61 H new ATOM 0 HB1 ALA A 86 18.896 5.348 -4.593 1.00 3.54 H new ATOM 0 HB2 ALA A 86 19.171 3.883 -3.621 1.00 3.54 H new ATOM 0 HB3 ALA A 86 19.110 3.774 -5.396 1.00 3.54 H new TER 1277 ALA A 86 HETATM 1278 O23 PSR A 87 -9.116 -12.074 -1.556 1.00 1.31 O HETATM 1279 P24 PSR A 87 -9.123 -11.299 -2.898 1.00 1.02 P HETATM 1280 O26 PSR A 87 -10.441 -11.236 -3.720 1.00 1.20 O HETATM 1281 O27 PSR A 87 -7.986 -11.843 -3.787 1.00 0.86 O HETATM 1282 C28 PSR A 87 -7.622 -11.091 -4.997 1.00 0.77 C HETATM 1283 C29 PSR A 87 -6.441 -11.749 -5.732 1.00 0.82 C HETATM 1284 C30 PSR A 87 -5.891 -10.711 -6.678 1.00 0.94 C HETATM 1285 C31 PSR A 87 -5.337 -12.115 -4.736 1.00 0.94 C HETATM 1286 C32 PSR A 87 -6.900 -13.039 -6.571 1.00 0.97 C HETATM 1287 O33 PSR A 87 -7.739 -12.655 -7.649 1.00 1.07 O HETATM 1288 C34 PSR A 87 -7.698 -14.065 -5.778 1.00 1.04 C HETATM 1289 O35 PSR A 87 -8.826 -14.365 -6.178 1.00 1.12 O HETATM 1290 N36 PSR A 87 -7.163 -14.574 -4.711 1.00 1.17 N HETATM 1291 C37 PSR A 87 -7.805 -15.560 -3.849 1.00 1.38 C HETATM 1292 C38 PSR A 87 -7.547 -15.246 -2.392 1.00 1.65 C HETATM 1293 C39 PSR A 87 -6.099 -15.448 -1.961 1.00 1.64 C HETATM 1294 O40 PSR A 87 -5.355 -16.302 -2.486 1.00 2.45 O HETATM 1295 N41 PSR A 87 -5.717 -14.642 -0.994 1.00 1.40 N HETATM 1296 C42 PSR A 87 -4.390 -14.619 -0.399 1.00 1.54 C HETATM 1297 C43 PSR A 87 -3.925 -13.196 -0.243 1.00 1.34 C HETATM 1298 S1 PSR A 87 -3.720 -12.519 -1.817 1.00 1.78 S HETATM 1299 C1 PSR A 87 -3.489 -10.862 -1.356 1.00 1.60 C HETATM 1300 O1 PSR A 87 -3.857 -10.383 -0.278 1.00 2.22 O HETATM 1301 C2 PSR A 87 -2.747 -10.027 -2.377 1.00 1.64 C HETATM 1302 C3 PSR A 87 -1.423 -10.655 -2.763 1.00 1.78 C HETATM 1303 C4 PSR A 87 -0.677 -9.774 -3.727 1.00 1.76 C HETATM 0 HC43 PSR A 87 -1.275 -9.632 -4.627 1.00 1.76 H new HETATM 0 HC42 PSR A 87 -0.485 -8.807 -3.262 1.00 1.76 H new HETATM 0 HC41 PSR A 87 0.270 -10.244 -3.991 1.00 1.76 H new HETATM 0 HC32 PSR A 87 -0.819 -10.819 -1.871 1.00 1.78 H new HETATM 0 HC31 PSR A 87 -1.596 -11.632 -3.215 1.00 1.78 H new HETATM 0 HC22 PSR A 87 -3.365 -9.907 -3.267 1.00 1.64 H new HETATM 0 HC21 PSR A 87 -2.572 -9.030 -1.973 1.00 1.64 H new HETATM 0 H432 PSR A 87 -4.653 -12.619 0.327 1.00 1.34 H new HETATM 0 H431 PSR A 87 -2.987 -13.161 0.311 1.00 1.34 H new HETATM 0 H422 PSR A 87 -4.408 -15.114 0.572 1.00 1.54 H new HETATM 0 H421 PSR A 87 -3.691 -15.173 -1.026 1.00 1.54 H new HETATM 0 H411 PSR A 87 -6.405 -13.981 -0.633 1.00 1.40 H new HETATM 0 H382 PSR A 87 -7.832 -14.212 -2.198 1.00 1.65 H new HETATM 0 H381 PSR A 87 -8.190 -15.875 -1.776 1.00 1.65 H new HETATM 0 H372 PSR A 87 -8.878 -15.572 -4.039 1.00 1.38 H new HETATM 0 H371 PSR A 87 -7.428 -16.556 -4.084 1.00 1.38 H new HETATM 0 H361 PSR A 87 -6.226 -14.262 -4.457 1.00 1.17 H new HETATM 0 H331 PSR A 87 -8.591 -13.135 -7.587 1.00 1.07 H new HETATM 0 H321 PSR A 87 -5.962 -13.492 -6.892 1.00 0.97 H new HETATM 0 H313 PSR A 87 -4.987 -11.213 -4.233 1.00 0.94 H new HETATM 0 H312 PSR A 87 -5.731 -12.813 -3.997 1.00 0.94 H new HETATM 0 H311 PSR A 87 -4.507 -12.580 -5.268 1.00 0.94 H new HETATM 0 H303 PSR A 87 -6.668 -10.411 -7.381 1.00 0.94 H new HETATM 0 H302 PSR A 87 -5.560 -9.841 -6.111 1.00 0.94 H new HETATM 0 H301 PSR A 87 -5.047 -11.129 -7.226 1.00 0.94 H new HETATM 0 H282 PSR A 87 -8.482 -11.034 -5.664 1.00 0.77 H new HETATM 0 H281 PSR A 87 -7.360 -10.068 -4.727 1.00 0.77 H new