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 Set 1.1: A 40 TYR OH : rot 154:sc= 0.863 USER MOD Set 1.2: A 48 THR OG1 : rot 68:sc= 0.899 USER MOD Single : A 1 MET CE :methyl 165:sc= -0.0235 (180deg=-0.306) 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 -83:sc= 1.31 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0634 USER MOD Single : A 17 SER OG : rot -55:sc= 1.35 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 180:sc= 0 USER MOD Single : A 46 MET CE :methyl -145:sc= 0 (180deg=-0.541) USER MOD Single : A 54 SER OG : rot 87:sc= 1.25 USER MOD Single : A 56 TYR OH : rot 30:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -150:sc= -1.81 USER MOD Single : A 79 ASN : amide:sc= -1.35 K(o=-1.3,f=-2.5!) USER MOD Single : A 87 SXM O33 : rot 150:sc= 0.107 USER MOD Single : A 87 SXM O3B : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -19.996 -9.198 1.349 1.00 5.03 N ATOM 2 CA MET A 1 -19.972 -9.409 -0.100 1.00 4.76 C ATOM 3 C MET A 1 -18.705 -8.824 -0.698 1.00 3.89 C ATOM 4 O MET A 1 -17.856 -9.562 -1.211 1.00 4.03 O ATOM 5 CB MET A 1 -21.219 -8.813 -0.780 1.00 5.45 C ATOM 6 CG MET A 1 -21.160 -8.786 -2.313 1.00 5.99 C ATOM 7 SD MET A 1 -21.092 -10.417 -3.088 1.00 6.77 S ATOM 8 CE MET A 1 -22.710 -11.060 -2.659 1.00 7.41 C ATOM 0 H1 MET A 1 -20.868 -9.603 1.744 1.00 5.03 H new ATOM 0 H2 MET A 1 -19.172 -9.662 1.781 1.00 5.03 H new ATOM 0 H3 MET A 1 -19.965 -8.178 1.552 1.00 5.03 H new ATOM 0 HA MET A 1 -19.982 -10.484 -0.281 1.00 4.76 H new ATOM 0 HB2 MET A 1 -22.093 -9.387 -0.473 1.00 5.45 H new ATOM 0 HB3 MET A 1 -21.363 -7.795 -0.417 1.00 5.45 H new ATOM 0 HG2 MET A 1 -22.035 -8.255 -2.689 1.00 5.99 H new ATOM 0 HG3 MET A 1 -20.284 -8.215 -2.620 1.00 5.99 H new ATOM 0 HE1 MET A 1 -22.930 -11.932 -3.275 1.00 7.41 H new ATOM 0 HE2 MET A 1 -22.721 -11.346 -1.607 1.00 7.41 H new ATOM 0 HE3 MET A 1 -23.464 -10.293 -2.834 1.00 7.41 H new ATOM 20 N ALA A 2 -18.572 -7.508 -0.645 1.00 3.31 N ATOM 21 CA ALA A 2 -17.403 -6.848 -1.168 1.00 2.65 C ATOM 22 C ALA A 2 -16.238 -7.017 -0.215 1.00 1.95 C ATOM 23 O ALA A 2 -16.231 -6.457 0.893 1.00 2.26 O ATOM 24 CB ALA A 2 -17.679 -5.372 -1.423 1.00 3.04 C ATOM 0 H ALA A 2 -19.267 -6.880 -0.242 1.00 3.31 H new ATOM 0 HA ALA A 2 -17.145 -7.310 -2.121 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -16.781 -4.897 -1.817 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -18.489 -5.273 -2.145 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -17.965 -4.889 -0.489 1.00 3.04 H new ATOM 30 N THR A 3 -15.300 -7.819 -0.618 1.00 1.57 N ATOM 31 CA THR A 3 -14.109 -8.056 0.131 1.00 1.53 C ATOM 32 C THR A 3 -13.097 -6.993 -0.253 1.00 1.16 C ATOM 33 O THR A 3 -12.650 -6.939 -1.412 1.00 1.58 O ATOM 34 CB THR A 3 -13.557 -9.428 -0.231 1.00 2.24 C ATOM 35 OG1 THR A 3 -14.612 -10.407 -0.132 1.00 2.68 O ATOM 36 CG2 THR A 3 -12.412 -9.822 0.693 1.00 3.11 C ATOM 0 H THR A 3 -15.345 -8.337 -1.496 1.00 1.57 H new ATOM 0 HA THR A 3 -14.314 -8.020 1.201 1.00 1.53 H new ATOM 0 HB THR A 3 -13.175 -9.388 -1.251 1.00 2.24 H new ATOM 0 HG1 THR A 3 -14.261 -11.291 -0.366 1.00 2.68 H new ATOM 0 HG21 THR A 3 -12.038 -10.806 0.410 1.00 3.11 H new ATOM 0 HG22 THR A 3 -11.608 -9.091 0.609 1.00 3.11 H new ATOM 0 HG23 THR A 3 -12.769 -9.852 1.722 1.00 3.11 H new ATOM 44 N LEU A 4 -12.821 -6.090 0.669 1.00 1.02 N ATOM 45 CA LEU A 4 -11.863 -5.026 0.439 1.00 0.75 C ATOM 46 C LEU A 4 -10.467 -5.608 0.295 1.00 0.71 C ATOM 47 O LEU A 4 -10.280 -6.820 0.491 1.00 0.97 O ATOM 48 CB LEU A 4 -11.934 -3.972 1.553 1.00 0.70 C ATOM 49 CG LEU A 4 -13.348 -3.437 1.857 1.00 0.76 C ATOM 50 CD1 LEU A 4 -13.313 -2.268 2.810 1.00 1.20 C ATOM 51 CD2 LEU A 4 -14.126 -3.088 0.591 1.00 1.38 C ATOM 0 H LEU A 4 -13.252 -6.073 1.593 1.00 1.02 H new ATOM 0 HA LEU A 4 -12.113 -4.518 -0.493 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.521 -4.402 2.466 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -11.296 -3.132 1.279 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.882 -4.251 2.347 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -14.329 -1.921 2.998 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.856 -2.578 3.750 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -12.729 -1.459 2.372 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -15.114 -2.716 0.862 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -13.589 -2.320 0.034 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -14.231 -3.978 -0.029 1.00 1.38 H new ATOM 63 N LEU A 5 -9.498 -4.756 -0.006 1.00 0.58 N ATOM 64 CA LEU A 5 -8.148 -5.212 -0.348 1.00 0.50 C ATOM 65 C LEU A 5 -7.575 -6.145 0.693 1.00 0.43 C ATOM 66 O LEU A 5 -7.514 -5.817 1.881 1.00 0.50 O ATOM 67 CB LEU A 5 -7.199 -4.031 -0.656 1.00 0.47 C ATOM 68 CG LEU A 5 -7.512 -3.266 -1.929 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.549 -2.113 -2.105 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.446 -4.198 -3.122 1.00 0.97 C ATOM 0 H LEU A 5 -9.616 -3.743 -0.022 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.239 -5.793 -1.266 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -7.226 -3.336 0.183 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.180 -4.412 -0.721 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.521 -2.860 -1.855 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.788 -1.576 -3.023 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.634 -1.435 -1.255 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.530 -2.496 -2.164 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.672 -3.641 -4.032 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -6.445 -4.624 -3.196 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -8.173 -5.000 -2.998 1.00 0.97 H new ATOM 82 N THR A 6 -7.202 -7.317 0.249 1.00 0.40 N ATOM 83 CA THR A 6 -6.701 -8.313 1.133 1.00 0.44 C ATOM 84 C THR A 6 -5.218 -8.120 1.320 1.00 0.46 C ATOM 85 O THR A 6 -4.616 -7.192 0.737 1.00 0.49 O ATOM 86 CB THR A 6 -6.972 -9.748 0.608 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.294 -9.949 -0.648 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.460 -9.999 0.416 1.00 0.56 C ATOM 0 H THR A 6 -7.240 -7.598 -0.731 1.00 0.40 H new ATOM 0 HA THR A 6 -7.222 -8.203 2.084 1.00 0.44 H new ATOM 0 HB THR A 6 -6.595 -10.449 1.353 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.842 -9.591 -1.377 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.613 -11.013 0.048 1.00 0.56 H new ATOM 0 HG22 THR A 6 -8.975 -9.877 1.369 1.00 0.56 H new ATOM 0 HG23 THR A 6 -8.859 -9.287 -0.306 1.00 0.56 H new ATOM 96 N THR A 7 -4.605 -9.003 2.045 1.00 0.49 N ATOM 97 CA THR A 7 -3.214 -8.933 2.242 1.00 0.51 C ATOM 98 C THR A 7 -2.478 -9.527 1.060 1.00 0.46 C ATOM 99 O THR A 7 -1.348 -9.182 0.795 1.00 0.47 O ATOM 100 CB THR A 7 -2.815 -9.556 3.573 1.00 0.64 C ATOM 101 OG1 THR A 7 -3.611 -10.733 3.796 1.00 1.09 O ATOM 102 CG2 THR A 7 -3.044 -8.568 4.695 1.00 0.92 C ATOM 0 H THR A 7 -5.064 -9.786 2.510 1.00 0.49 H new ATOM 0 HA THR A 7 -2.918 -7.886 2.300 1.00 0.51 H new ATOM 0 HB THR A 7 -1.758 -9.823 3.548 1.00 0.64 H new ATOM 0 HG1 THR A 7 -3.359 -11.141 4.651 1.00 1.09 H new ATOM 0 HG21 THR A 7 -2.756 -9.021 5.643 1.00 0.92 H new ATOM 0 HG22 THR A 7 -2.443 -7.675 4.522 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.098 -8.294 4.729 1.00 0.92 H new ATOM 110 N ASP A 8 -3.187 -10.354 0.294 1.00 0.51 N ATOM 111 CA ASP A 8 -2.651 -10.920 -0.943 1.00 0.54 C ATOM 112 C ASP A 8 -2.519 -9.825 -1.968 1.00 0.50 C ATOM 113 O ASP A 8 -1.470 -9.672 -2.608 1.00 0.52 O ATOM 114 CB ASP A 8 -3.545 -12.045 -1.514 1.00 0.69 C ATOM 115 CG ASP A 8 -3.505 -13.335 -0.724 1.00 1.24 C ATOM 116 OD1 ASP A 8 -2.619 -14.177 -0.985 1.00 1.37 O ATOM 117 OD2 ASP A 8 -4.360 -13.542 0.170 1.00 2.13 O ATOM 0 H ASP A 8 -4.139 -10.648 0.510 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.680 -11.358 -0.712 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -4.575 -11.689 -1.554 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -3.238 -12.251 -2.539 1.00 0.69 H new ATOM 122 N ASP A 9 -3.584 -9.028 -2.084 1.00 0.50 N ATOM 123 CA ASP A 9 -3.631 -7.905 -3.036 1.00 0.55 C ATOM 124 C ASP A 9 -2.581 -6.895 -2.678 1.00 0.47 C ATOM 125 O ASP A 9 -1.780 -6.482 -3.525 1.00 0.49 O ATOM 126 CB ASP A 9 -4.992 -7.176 -3.025 1.00 0.69 C ATOM 127 CG ASP A 9 -6.174 -8.038 -3.353 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.295 -8.460 -4.521 1.00 1.24 O ATOM 129 OD2 ASP A 9 -7.013 -8.305 -2.469 1.00 1.94 O ATOM 0 H ASP A 9 -4.433 -9.137 -1.529 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.465 -8.330 -4.026 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.144 -6.736 -2.039 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -4.952 -6.353 -3.738 1.00 0.69 H new ATOM 134 N LEU A 10 -2.576 -6.516 -1.405 1.00 0.43 N ATOM 135 CA LEU A 10 -1.665 -5.514 -0.882 1.00 0.41 C ATOM 136 C LEU A 10 -0.210 -5.967 -1.023 1.00 0.37 C ATOM 137 O LEU A 10 0.656 -5.170 -1.367 1.00 0.42 O ATOM 138 CB LEU A 10 -2.005 -5.212 0.587 1.00 0.44 C ATOM 139 CG LEU A 10 -1.213 -4.084 1.260 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.459 -2.758 0.563 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.583 -3.984 2.729 1.00 0.79 C ATOM 0 H LEU A 10 -3.210 -6.900 -0.705 1.00 0.43 H new ATOM 0 HA LEU A 10 -1.783 -4.600 -1.464 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.065 -4.966 0.647 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -1.856 -6.124 1.165 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.152 -4.319 1.180 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.886 -1.974 1.059 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.147 -2.831 -0.479 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.521 -2.515 0.608 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -1.013 -3.179 3.194 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.649 -3.775 2.822 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.353 -4.926 3.227 1.00 0.79 H new ATOM 153 N ARG A 11 0.036 -7.254 -0.787 1.00 0.36 N ATOM 154 CA ARG A 11 1.375 -7.826 -0.883 1.00 0.37 C ATOM 155 C ARG A 11 1.920 -7.672 -2.280 1.00 0.37 C ATOM 156 O ARG A 11 2.961 -7.071 -2.467 1.00 0.37 O ATOM 157 CB ARG A 11 1.368 -9.297 -0.483 1.00 0.40 C ATOM 158 CG ARG A 11 2.730 -9.973 -0.457 1.00 0.50 C ATOM 159 CD ARG A 11 2.595 -11.426 -0.026 1.00 0.59 C ATOM 160 NE ARG A 11 1.751 -12.191 -0.954 1.00 0.96 N ATOM 161 CZ ARG A 11 0.556 -12.712 -0.644 1.00 1.40 C ATOM 162 NH1 ARG A 11 0.090 -12.599 0.598 1.00 1.74 N ATOM 163 NH2 ARG A 11 -0.171 -13.337 -1.571 1.00 2.00 N ATOM 0 H ARG A 11 -0.685 -7.926 -0.525 1.00 0.36 H new ATOM 0 HA ARG A 11 2.021 -7.283 -0.193 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.919 -9.385 0.506 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.725 -9.841 -1.175 1.00 0.40 H new ATOM 0 HG2 ARG A 11 3.187 -9.922 -1.445 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.392 -9.444 0.228 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.583 -11.883 0.028 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.168 -11.470 0.976 1.00 0.59 H new ATOM 0 HE ARG A 11 2.100 -12.336 -1.902 1.00 0.96 H new ATOM 0 HH11 ARG A 11 0.642 -12.118 1.308 1.00 1.74 H new ATOM 0 HH12 ARG A 11 -0.819 -12.994 0.840 1.00 1.74 H new ATOM 0 HH21 ARG A 11 0.182 -13.421 -2.524 1.00 2.00 H new ATOM 0 HH22 ARG A 11 -1.080 -13.731 -1.327 1.00 2.00 H new ATOM 177 N ARG A 12 1.197 -8.172 -3.273 1.00 0.39 N ATOM 178 CA ARG A 12 1.676 -8.076 -4.650 1.00 0.42 C ATOM 179 C ARG A 12 1.762 -6.657 -5.156 1.00 0.42 C ATOM 180 O ARG A 12 2.674 -6.329 -5.917 1.00 0.49 O ATOM 181 CB ARG A 12 0.961 -9.023 -5.613 1.00 0.52 C ATOM 182 CG ARG A 12 1.596 -10.398 -5.637 1.00 1.15 C ATOM 183 CD ARG A 12 2.972 -10.342 -6.317 1.00 1.30 C ATOM 184 NE ARG A 12 3.819 -11.496 -5.990 1.00 1.59 N ATOM 185 CZ ARG A 12 5.137 -11.563 -6.257 1.00 2.08 C ATOM 186 NH1 ARG A 12 5.661 -10.761 -7.182 1.00 2.14 N ATOM 187 NH2 ARG A 12 5.905 -12.489 -5.672 1.00 2.82 N ATOM 0 H ARG A 12 0.297 -8.638 -3.159 1.00 0.39 H new ATOM 0 HA ARG A 12 2.706 -8.431 -4.618 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.086 -9.113 -5.322 1.00 0.52 H new ATOM 0 HB3 ARG A 12 0.978 -8.599 -6.617 1.00 0.52 H new ATOM 0 HG2 ARG A 12 1.701 -10.774 -4.619 1.00 1.15 H new ATOM 0 HG3 ARG A 12 0.949 -11.095 -6.169 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.836 -10.292 -7.397 1.00 1.30 H new ATOM 0 HD3 ARG A 12 3.483 -9.427 -6.018 1.00 1.30 H new ATOM 0 HE ARG A 12 3.382 -12.296 -5.532 1.00 1.59 H new ATOM 0 HH11 ARG A 12 5.065 -10.102 -7.683 1.00 2.14 H new ATOM 0 HH12 ARG A 12 6.659 -10.806 -7.390 1.00 2.14 H new ATOM 0 HH21 ARG A 12 5.493 -13.153 -5.017 1.00 2.82 H new ATOM 0 HH22 ARG A 12 6.902 -12.531 -5.881 1.00 2.82 H new ATOM 201 N ALA A 13 0.860 -5.808 -4.702 1.00 0.41 N ATOM 202 CA ALA A 13 0.917 -4.403 -5.052 1.00 0.47 C ATOM 203 C ALA A 13 2.218 -3.806 -4.538 1.00 0.43 C ATOM 204 O ALA A 13 2.927 -3.120 -5.267 1.00 0.48 O ATOM 205 CB ALA A 13 -0.265 -3.652 -4.466 1.00 0.55 C ATOM 0 H ALA A 13 0.083 -6.065 -4.093 1.00 0.41 H new ATOM 0 HA ALA A 13 0.875 -4.310 -6.137 1.00 0.47 H new ATOM 0 HB1 ALA A 13 -0.200 -2.600 -4.742 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -1.192 -4.073 -4.855 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.252 -3.744 -3.380 1.00 0.55 H new ATOM 211 N LEU A 14 2.543 -4.136 -3.305 1.00 0.39 N ATOM 212 CA LEU A 14 3.726 -3.634 -2.652 1.00 0.40 C ATOM 213 C LEU A 14 4.988 -4.211 -3.311 1.00 0.39 C ATOM 214 O LEU A 14 5.850 -3.470 -3.741 1.00 0.46 O ATOM 215 CB LEU A 14 3.674 -3.993 -1.161 1.00 0.44 C ATOM 216 CG LEU A 14 4.680 -3.293 -0.259 1.00 0.43 C ATOM 217 CD1 LEU A 14 4.442 -1.798 -0.291 1.00 0.81 C ATOM 218 CD2 LEU A 14 4.567 -3.812 1.162 1.00 0.70 C ATOM 0 H LEU A 14 1.987 -4.765 -2.727 1.00 0.39 H new ATOM 0 HA LEU A 14 3.763 -2.549 -2.754 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.673 -3.772 -0.791 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.819 -5.069 -1.064 1.00 0.44 H new ATOM 0 HG LEU A 14 5.686 -3.502 -0.623 1.00 0.43 H new ATOM 0 HD11 LEU A 14 5.164 -1.301 0.356 1.00 0.81 H new ATOM 0 HD12 LEU A 14 4.557 -1.433 -1.312 1.00 0.81 H new ATOM 0 HD13 LEU A 14 3.433 -1.583 0.059 1.00 0.81 H new ATOM 0 HD21 LEU A 14 5.293 -3.301 1.795 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.562 -3.624 1.539 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.765 -4.884 1.175 1.00 0.70 H new ATOM 230 N VAL A 15 5.038 -5.542 -3.434 1.00 0.38 N ATOM 231 CA VAL A 15 6.189 -6.260 -4.022 1.00 0.44 C ATOM 232 C VAL A 15 6.550 -5.706 -5.402 1.00 0.47 C ATOM 233 O VAL A 15 7.715 -5.356 -5.664 1.00 0.54 O ATOM 234 CB VAL A 15 5.900 -7.794 -4.158 1.00 0.51 C ATOM 235 CG1 VAL A 15 7.051 -8.511 -4.860 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.669 -8.425 -2.797 1.00 0.55 C ATOM 0 H VAL A 15 4.284 -6.158 -3.130 1.00 0.38 H new ATOM 0 HA VAL A 15 7.027 -6.109 -3.341 1.00 0.44 H new ATOM 0 HB VAL A 15 4.997 -7.902 -4.759 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.823 -9.574 -4.940 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.186 -8.093 -5.857 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.967 -8.379 -4.284 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.471 -9.490 -2.919 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.556 -8.290 -2.178 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.814 -7.949 -2.316 1.00 0.55 H new ATOM 246 N GLU A 16 5.568 -5.635 -6.277 1.00 0.48 N ATOM 247 CA GLU A 16 5.798 -5.198 -7.636 1.00 0.58 C ATOM 248 C GLU A 16 6.264 -3.739 -7.707 1.00 0.59 C ATOM 249 O GLU A 16 7.196 -3.418 -8.439 1.00 0.74 O ATOM 250 CB GLU A 16 4.566 -5.442 -8.510 1.00 0.69 C ATOM 251 CG GLU A 16 4.161 -6.906 -8.569 1.00 1.08 C ATOM 252 CD GLU A 16 2.955 -7.165 -9.438 1.00 1.37 C ATOM 253 OE1 GLU A 16 1.824 -6.901 -8.993 1.00 1.79 O ATOM 254 OE2 GLU A 16 3.121 -7.601 -10.595 1.00 1.75 O ATOM 0 H GLU A 16 4.599 -5.876 -6.069 1.00 0.48 H new ATOM 0 HA GLU A 16 6.613 -5.803 -8.034 1.00 0.58 H new ATOM 0 HB2 GLU A 16 3.732 -4.855 -8.125 1.00 0.69 H new ATOM 0 HB3 GLU A 16 4.767 -5.085 -9.520 1.00 0.69 H new ATOM 0 HG2 GLU A 16 5.001 -7.492 -8.943 1.00 1.08 H new ATOM 0 HG3 GLU A 16 3.952 -7.258 -7.559 1.00 1.08 H new ATOM 261 N SER A 17 5.680 -2.895 -6.907 1.00 0.55 N ATOM 262 CA SER A 17 6.011 -1.485 -6.921 1.00 0.62 C ATOM 263 C SER A 17 7.264 -1.164 -6.093 1.00 0.66 C ATOM 264 O SER A 17 7.716 -0.029 -6.044 1.00 0.81 O ATOM 265 CB SER A 17 4.813 -0.703 -6.459 1.00 0.66 C ATOM 266 OG SER A 17 3.722 -0.953 -7.339 1.00 1.19 O ATOM 0 H SER A 17 4.965 -3.154 -6.228 1.00 0.55 H new ATOM 0 HA SER A 17 6.261 -1.194 -7.941 1.00 0.62 H new ATOM 0 HB2 SER A 17 4.548 -0.989 -5.441 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.044 0.362 -6.441 1.00 0.66 H new ATOM 0 HG SER A 17 3.992 -0.753 -8.260 1.00 1.19 H new ATOM 272 N ALA A 18 7.821 -2.173 -5.465 1.00 0.59 N ATOM 273 CA ALA A 18 9.027 -2.018 -4.669 1.00 0.69 C ATOM 274 C ALA A 18 10.281 -2.164 -5.533 1.00 0.94 C ATOM 275 O ALA A 18 11.401 -2.194 -5.025 1.00 1.31 O ATOM 276 CB ALA A 18 9.038 -3.045 -3.561 1.00 0.71 C ATOM 0 H ALA A 18 7.456 -3.125 -5.488 1.00 0.59 H new ATOM 0 HA ALA A 18 9.030 -1.017 -4.239 1.00 0.69 H new ATOM 0 HB1 ALA A 18 9.943 -2.928 -2.965 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.164 -2.904 -2.925 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.015 -4.046 -3.992 1.00 0.71 H new ATOM 282 N GLY A 19 10.085 -2.281 -6.823 1.00 0.84 N ATOM 283 CA GLY A 19 11.165 -2.411 -7.749 1.00 1.12 C ATOM 284 C GLY A 19 10.619 -2.419 -9.137 1.00 1.09 C ATOM 285 O GLY A 19 9.573 -1.802 -9.395 1.00 1.38 O ATOM 0 H GLY A 19 9.161 -2.288 -7.256 1.00 0.84 H new ATOM 0 HA2 GLY A 19 11.867 -1.587 -7.626 1.00 1.12 H new ATOM 0 HA3 GLY A 19 11.717 -3.331 -7.557 1.00 1.12 H new ATOM 289 N GLU A 20 11.236 -3.148 -10.018 1.00 1.07 N ATOM 290 CA GLU A 20 10.785 -3.190 -11.381 1.00 1.31 C ATOM 291 C GLU A 20 9.721 -4.262 -11.555 1.00 1.32 C ATOM 292 O GLU A 20 9.999 -5.388 -11.985 1.00 1.70 O ATOM 293 CB GLU A 20 11.937 -3.386 -12.343 1.00 1.70 C ATOM 294 CG GLU A 20 11.520 -3.311 -13.802 1.00 2.51 C ATOM 295 CD GLU A 20 12.655 -3.526 -14.747 1.00 3.05 C ATOM 296 OE1 GLU A 20 13.380 -2.567 -15.034 1.00 3.58 O ATOM 297 OE2 GLU A 20 12.849 -4.673 -15.206 1.00 3.30 O ATOM 0 H GLU A 20 12.054 -3.723 -9.819 1.00 1.07 H new ATOM 0 HA GLU A 20 10.336 -2.226 -11.619 1.00 1.31 H new ATOM 0 HB2 GLU A 20 12.696 -2.628 -12.150 1.00 1.70 H new ATOM 0 HB3 GLU A 20 12.399 -4.355 -12.154 1.00 1.70 H new ATOM 0 HG2 GLU A 20 10.750 -4.058 -13.992 1.00 2.51 H new ATOM 0 HG3 GLU A 20 11.073 -2.336 -13.996 1.00 2.51 H new ATOM 304 N THR A 21 8.526 -3.925 -11.094 1.00 1.59 N ATOM 305 CA THR A 21 7.351 -4.774 -11.168 1.00 1.78 C ATOM 306 C THR A 21 7.561 -6.112 -10.395 1.00 1.49 C ATOM 307 O THR A 21 6.857 -7.108 -10.603 1.00 1.79 O ATOM 308 CB THR A 21 6.913 -4.980 -12.630 1.00 2.25 C ATOM 309 OG1 THR A 21 6.995 -3.696 -13.289 1.00 2.61 O ATOM 310 CG2 THR A 21 5.465 -5.436 -12.676 1.00 2.75 C ATOM 0 H THR A 21 8.344 -3.027 -10.646 1.00 1.59 H new ATOM 0 HA THR A 21 6.528 -4.266 -10.666 1.00 1.78 H new ATOM 0 HB THR A 21 7.546 -5.727 -13.109 1.00 2.25 H new ATOM 0 HG1 THR A 21 6.724 -3.791 -14.226 1.00 2.61 H new ATOM 0 HG21 THR A 21 5.162 -5.580 -13.713 1.00 2.75 H new ATOM 0 HG22 THR A 21 5.362 -6.376 -12.134 1.00 2.75 H new ATOM 0 HG23 THR A 21 4.831 -4.680 -12.214 1.00 2.75 H new ATOM 318 N ASP A 22 8.480 -6.033 -9.431 1.00 1.18 N ATOM 319 CA ASP A 22 8.856 -7.096 -8.493 1.00 0.96 C ATOM 320 C ASP A 22 10.179 -6.703 -7.936 1.00 0.88 C ATOM 321 O ASP A 22 11.219 -6.982 -8.527 1.00 1.33 O ATOM 322 CB ASP A 22 9.022 -8.458 -9.148 1.00 1.20 C ATOM 323 CG ASP A 22 9.160 -9.594 -8.153 1.00 1.45 C ATOM 324 OD1 ASP A 22 10.269 -9.857 -7.664 1.00 2.09 O ATOM 325 OD2 ASP A 22 8.155 -10.283 -7.889 1.00 1.65 O ATOM 0 H ASP A 22 9.013 -5.178 -9.274 1.00 1.18 H new ATOM 0 HA ASP A 22 8.064 -7.195 -7.750 1.00 0.96 H new ATOM 0 HB2 ASP A 22 8.163 -8.651 -9.791 1.00 1.20 H new ATOM 0 HB3 ASP A 22 9.903 -8.439 -9.790 1.00 1.20 H new ATOM 330 N GLY A 23 10.145 -5.964 -6.891 1.00 0.62 N ATOM 331 CA GLY A 23 11.367 -5.513 -6.298 1.00 0.64 C ATOM 332 C GLY A 23 11.640 -6.207 -5.004 1.00 0.74 C ATOM 333 O GLY A 23 12.355 -7.208 -4.954 1.00 1.25 O ATOM 0 H GLY A 23 9.293 -5.654 -6.423 1.00 0.62 H new ATOM 0 HA2 GLY A 23 12.193 -5.689 -6.987 1.00 0.64 H new ATOM 0 HA3 GLY A 23 11.315 -4.437 -6.131 1.00 0.64 H new ATOM 337 N THR A 24 11.035 -5.714 -3.990 1.00 0.68 N ATOM 338 CA THR A 24 11.178 -6.226 -2.657 1.00 0.78 C ATOM 339 C THR A 24 9.969 -7.091 -2.362 1.00 0.70 C ATOM 340 O THR A 24 8.847 -6.594 -2.323 1.00 0.94 O ATOM 341 CB THR A 24 11.221 -5.040 -1.664 1.00 1.01 C ATOM 342 OG1 THR A 24 12.289 -4.146 -2.039 1.00 1.78 O ATOM 343 CG2 THR A 24 11.441 -5.523 -0.229 1.00 0.96 C ATOM 0 H THR A 24 10.403 -4.916 -4.054 1.00 0.68 H new ATOM 0 HA THR A 24 12.094 -6.808 -2.560 1.00 0.78 H new ATOM 0 HB THR A 24 10.262 -4.523 -1.705 1.00 1.01 H new ATOM 0 HG1 THR A 24 12.319 -3.392 -1.414 1.00 1.78 H new ATOM 0 HG21 THR A 24 11.466 -4.666 0.444 1.00 0.96 H new ATOM 0 HG22 THR A 24 10.627 -6.187 0.060 1.00 0.96 H new ATOM 0 HG23 THR A 24 12.387 -6.061 -0.167 1.00 0.96 H new ATOM 351 N ASP A 25 10.177 -8.382 -2.272 1.00 0.63 N ATOM 352 CA ASP A 25 9.087 -9.285 -1.965 1.00 0.57 C ATOM 353 C ASP A 25 8.831 -9.264 -0.481 1.00 0.74 C ATOM 354 O ASP A 25 9.735 -8.986 0.315 1.00 1.73 O ATOM 355 CB ASP A 25 9.352 -10.739 -2.417 1.00 0.66 C ATOM 356 CG ASP A 25 10.363 -11.480 -1.558 1.00 1.34 C ATOM 357 OD1 ASP A 25 9.965 -12.134 -0.568 1.00 1.86 O ATOM 358 OD2 ASP A 25 11.567 -11.454 -1.880 1.00 2.00 O ATOM 0 H ASP A 25 11.083 -8.832 -2.405 1.00 0.63 H new ATOM 0 HA ASP A 25 8.217 -8.935 -2.520 1.00 0.57 H new ATOM 0 HB2 ASP A 25 8.411 -11.289 -2.407 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.705 -10.729 -3.448 1.00 0.66 H new ATOM 363 N LEU A 26 7.617 -9.525 -0.112 1.00 0.53 N ATOM 364 CA LEU A 26 7.229 -9.570 1.265 1.00 0.46 C ATOM 365 C LEU A 26 6.547 -10.881 1.534 1.00 0.60 C ATOM 366 O LEU A 26 5.330 -10.980 1.500 1.00 0.86 O ATOM 367 CB LEU A 26 6.303 -8.393 1.685 1.00 0.43 C ATOM 368 CG LEU A 26 6.891 -6.962 1.733 1.00 0.42 C ATOM 369 CD1 LEU A 26 8.159 -6.902 2.566 1.00 0.71 C ATOM 370 CD2 LEU A 26 7.096 -6.369 0.350 1.00 0.79 C ATOM 0 H LEU A 26 6.857 -9.715 -0.765 1.00 0.53 H new ATOM 0 HA LEU A 26 8.135 -9.471 1.862 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.456 -8.379 0.999 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.908 -8.621 2.675 1.00 0.43 H new ATOM 0 HG LEU A 26 6.147 -6.339 2.229 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.541 -5.881 2.575 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.939 -7.216 3.586 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.909 -7.566 2.136 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.510 -5.365 0.442 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.786 -6.995 -0.216 1.00 0.79 H new ATOM 0 HD23 LEU A 26 6.140 -6.320 -0.170 1.00 0.79 H new ATOM 382 N SER A 27 7.328 -11.894 1.693 1.00 0.69 N ATOM 383 CA SER A 27 6.814 -13.191 1.986 1.00 0.87 C ATOM 384 C SER A 27 6.698 -13.333 3.499 1.00 0.86 C ATOM 385 O SER A 27 7.689 -13.585 4.197 1.00 1.38 O ATOM 386 CB SER A 27 7.714 -14.272 1.371 1.00 1.31 C ATOM 387 OG SER A 27 7.215 -15.580 1.610 1.00 1.77 O ATOM 0 H SER A 27 8.345 -11.848 1.624 1.00 0.69 H new ATOM 0 HA SER A 27 5.825 -13.319 1.547 1.00 0.87 H new ATOM 0 HB2 SER A 27 7.797 -14.106 0.297 1.00 1.31 H new ATOM 0 HB3 SER A 27 8.719 -14.186 1.785 1.00 1.31 H new ATOM 0 HG SER A 27 7.815 -16.239 1.202 1.00 1.77 H new ATOM 393 N GLY A 28 5.517 -13.088 3.993 1.00 0.85 N ATOM 394 CA GLY A 28 5.248 -13.132 5.394 1.00 1.04 C ATOM 395 C GLY A 28 4.282 -12.038 5.729 1.00 0.98 C ATOM 396 O GLY A 28 3.823 -11.327 4.822 1.00 1.37 O ATOM 0 H GLY A 28 4.706 -12.849 3.422 1.00 0.85 H new ATOM 0 HA2 GLY A 28 4.832 -14.101 5.669 1.00 1.04 H new ATOM 0 HA3 GLY A 28 6.171 -13.009 5.961 1.00 1.04 H new ATOM 400 N ASP A 29 3.941 -11.886 6.980 1.00 0.88 N ATOM 401 CA ASP A 29 3.035 -10.820 7.361 1.00 0.85 C ATOM 402 C ASP A 29 3.750 -9.491 7.453 1.00 0.73 C ATOM 403 O ASP A 29 4.245 -9.079 8.503 1.00 0.93 O ATOM 404 CB ASP A 29 2.205 -11.140 8.602 1.00 1.08 C ATOM 405 CG ASP A 29 1.125 -12.155 8.308 1.00 1.69 C ATOM 406 OD1 ASP A 29 -0.004 -11.766 7.938 1.00 2.15 O ATOM 407 OD2 ASP A 29 1.384 -13.363 8.462 1.00 2.39 O ATOM 0 H ASP A 29 4.267 -12.473 7.747 1.00 0.88 H new ATOM 0 HA ASP A 29 2.305 -10.733 6.556 1.00 0.85 H new ATOM 0 HB2 ASP A 29 2.858 -11.521 9.388 1.00 1.08 H new ATOM 0 HB3 ASP A 29 1.750 -10.225 8.981 1.00 1.08 H new ATOM 412 N PHE A 30 3.820 -8.851 6.310 1.00 0.56 N ATOM 413 CA PHE A 30 4.503 -7.575 6.098 1.00 0.50 C ATOM 414 C PHE A 30 3.825 -6.412 6.820 1.00 0.41 C ATOM 415 O PHE A 30 4.369 -5.326 6.905 1.00 0.40 O ATOM 416 CB PHE A 30 4.603 -7.283 4.591 1.00 0.50 C ATOM 417 CG PHE A 30 3.271 -7.205 3.878 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.589 -8.356 3.510 1.00 0.50 C ATOM 419 CD2 PHE A 30 2.702 -5.980 3.586 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.373 -8.281 2.872 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.486 -5.903 2.946 1.00 0.45 C ATOM 422 CZ PHE A 30 0.821 -7.053 2.590 1.00 0.50 C ATOM 0 H PHE A 30 3.388 -9.212 5.460 1.00 0.56 H new ATOM 0 HA PHE A 30 5.501 -7.668 6.525 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.132 -6.340 4.451 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.207 -8.060 4.122 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.018 -9.323 3.727 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.218 -5.072 3.863 1.00 0.42 H new ATOM 0 HE1 PHE A 30 0.852 -9.185 2.593 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.054 -4.939 2.723 1.00 0.45 H new ATOM 0 HZ PHE A 30 -0.134 -6.992 2.089 1.00 0.50 H new ATOM 432 N LEU A 31 2.648 -6.659 7.348 1.00 0.43 N ATOM 433 CA LEU A 31 1.881 -5.651 8.065 1.00 0.44 C ATOM 434 C LEU A 31 2.563 -5.318 9.386 1.00 0.52 C ATOM 435 O LEU A 31 2.361 -4.250 9.957 1.00 0.66 O ATOM 436 CB LEU A 31 0.439 -6.138 8.341 1.00 0.52 C ATOM 437 CG LEU A 31 -0.517 -6.339 7.144 1.00 0.68 C ATOM 438 CD1 LEU A 31 -0.649 -5.079 6.322 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.094 -7.491 6.278 1.00 1.47 C ATOM 0 H LEU A 31 2.188 -7.568 7.295 1.00 0.43 H new ATOM 0 HA LEU A 31 1.833 -4.759 7.440 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.507 -7.087 8.873 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.027 -5.424 9.020 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.496 -6.577 7.561 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.329 -5.258 5.489 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.043 -4.277 6.946 1.00 0.88 H new ATOM 0 HD13 LEU A 31 0.329 -4.792 5.937 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -0.793 -7.598 5.448 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.907 -7.305 5.888 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.089 -8.407 6.868 1.00 1.47 H new ATOM 451 N ASP A 32 3.392 -6.238 9.844 1.00 0.60 N ATOM 452 CA ASP A 32 4.110 -6.093 11.098 1.00 0.84 C ATOM 453 C ASP A 32 5.424 -5.354 10.886 1.00 0.71 C ATOM 454 O ASP A 32 6.220 -5.173 11.811 1.00 0.85 O ATOM 455 CB ASP A 32 4.351 -7.461 11.749 1.00 1.20 C ATOM 456 CG ASP A 32 3.064 -8.160 12.121 1.00 1.57 C ATOM 457 OD1 ASP A 32 2.472 -7.840 13.170 1.00 2.05 O ATOM 458 OD2 ASP A 32 2.624 -9.079 11.381 1.00 2.21 O ATOM 0 H ASP A 32 3.587 -7.111 9.355 1.00 0.60 H new ATOM 0 HA ASP A 32 3.495 -5.501 11.775 1.00 0.84 H new ATOM 0 HB2 ASP A 32 4.918 -8.091 11.064 1.00 1.20 H new ATOM 0 HB3 ASP A 32 4.962 -7.332 12.642 1.00 1.20 H new ATOM 463 N LEU A 33 5.650 -4.927 9.673 1.00 0.55 N ATOM 464 CA LEU A 33 6.804 -4.148 9.340 1.00 0.52 C ATOM 465 C LEU A 33 6.342 -2.797 8.873 1.00 0.51 C ATOM 466 O LEU A 33 5.252 -2.670 8.320 1.00 0.77 O ATOM 467 CB LEU A 33 7.647 -4.803 8.217 1.00 0.60 C ATOM 468 CG LEU A 33 8.334 -6.149 8.511 1.00 0.84 C ATOM 469 CD1 LEU A 33 9.183 -6.085 9.768 1.00 1.48 C ATOM 470 CD2 LEU A 33 7.348 -7.306 8.555 1.00 1.44 C ATOM 0 H LEU A 33 5.031 -5.113 8.884 1.00 0.55 H new ATOM 0 HA LEU A 33 7.433 -4.073 10.227 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.998 -4.943 7.353 1.00 0.60 H new ATOM 0 HB3 LEU A 33 8.420 -4.092 7.924 1.00 0.60 H new ATOM 0 HG LEU A 33 9.006 -6.344 7.675 1.00 0.84 H new ATOM 0 HD11 LEU A 33 9.651 -7.054 9.941 1.00 1.48 H new ATOM 0 HD12 LEU A 33 9.956 -5.326 9.647 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.553 -5.829 10.620 1.00 1.48 H new ATOM 0 HD21 LEU A 33 7.883 -8.232 8.765 1.00 1.44 H new ATOM 0 HD22 LEU A 33 6.611 -7.127 9.338 1.00 1.44 H new ATOM 0 HD23 LEU A 33 6.842 -7.390 7.593 1.00 1.44 H new ATOM 482 N ARG A 34 7.124 -1.800 9.125 1.00 0.35 N ATOM 483 CA ARG A 34 6.845 -0.481 8.625 1.00 0.37 C ATOM 484 C ARG A 34 7.538 -0.326 7.294 1.00 0.37 C ATOM 485 O ARG A 34 8.417 -1.132 6.949 1.00 0.49 O ATOM 486 CB ARG A 34 7.389 0.578 9.581 1.00 0.44 C ATOM 487 CG ARG A 34 6.671 0.687 10.902 1.00 0.53 C ATOM 488 CD ARG A 34 7.380 1.680 11.794 1.00 0.95 C ATOM 489 NE ARG A 34 6.604 2.022 12.982 1.00 1.56 N ATOM 490 CZ ARG A 34 7.076 1.996 14.237 1.00 2.31 C ATOM 491 NH1 ARG A 34 8.245 1.428 14.489 1.00 2.63 N ATOM 492 NH2 ARG A 34 6.349 2.483 15.239 1.00 3.28 N ATOM 0 H ARG A 34 7.976 -1.869 9.682 1.00 0.35 H new ATOM 0 HA ARG A 34 5.767 -0.352 8.527 1.00 0.37 H new ATOM 0 HB2 ARG A 34 8.440 0.363 9.775 1.00 0.44 H new ATOM 0 HB3 ARG A 34 7.349 1.547 9.084 1.00 0.44 H new ATOM 0 HG2 ARG A 34 5.640 1.002 10.740 1.00 0.53 H new ATOM 0 HG3 ARG A 34 6.634 -0.288 11.387 1.00 0.53 H new ATOM 0 HD2 ARG A 34 8.341 1.267 12.099 1.00 0.95 H new ATOM 0 HD3 ARG A 34 7.589 2.587 11.227 1.00 0.95 H new ATOM 0 HE ARG A 34 5.632 2.301 12.848 1.00 1.56 H new ATOM 0 HH11 ARG A 34 8.784 1.012 13.730 1.00 2.63 H new ATOM 0 HH12 ARG A 34 8.607 1.407 15.442 1.00 2.63 H new ATOM 0 HH21 ARG A 34 5.427 2.879 15.055 1.00 3.28 H new ATOM 0 HH22 ARG A 34 6.713 2.460 16.191 1.00 3.28 H new ATOM 506 N PHE A 35 7.208 0.714 6.555 1.00 0.32 N ATOM 507 CA PHE A 35 7.925 0.984 5.309 1.00 0.35 C ATOM 508 C PHE A 35 9.336 1.444 5.647 1.00 0.46 C ATOM 509 O PHE A 35 10.279 1.278 4.870 1.00 0.53 O ATOM 510 CB PHE A 35 7.193 1.999 4.439 1.00 0.33 C ATOM 511 CG PHE A 35 5.861 1.514 3.965 1.00 0.34 C ATOM 512 CD1 PHE A 35 5.768 0.488 3.056 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.699 2.088 4.439 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.542 0.038 2.621 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.471 1.645 4.009 1.00 0.44 C ATOM 516 CZ PHE A 35 3.399 0.613 3.079 1.00 0.53 C ATOM 0 H PHE A 35 6.467 1.377 6.781 1.00 0.32 H new ATOM 0 HA PHE A 35 7.976 0.068 4.721 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.057 2.921 5.004 1.00 0.33 H new ATOM 0 HB3 PHE A 35 7.812 2.242 3.576 1.00 0.33 H new ATOM 0 HD1 PHE A 35 6.669 0.028 2.678 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.755 2.894 5.156 1.00 0.37 H new ATOM 0 HE1 PHE A 35 4.488 -0.776 1.913 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.567 2.096 4.391 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.439 0.270 2.722 1.00 0.53 H new ATOM 526 N GLU A 36 9.454 1.961 6.852 1.00 0.59 N ATOM 527 CA GLU A 36 10.705 2.342 7.471 1.00 0.80 C ATOM 528 C GLU A 36 11.592 1.112 7.680 1.00 0.82 C ATOM 529 O GLU A 36 12.818 1.202 7.660 1.00 0.94 O ATOM 530 CB GLU A 36 10.393 2.951 8.825 1.00 1.02 C ATOM 531 CG GLU A 36 9.613 4.242 8.764 1.00 1.13 C ATOM 532 CD GLU A 36 10.454 5.388 8.281 1.00 1.46 C ATOM 533 OE1 GLU A 36 11.216 5.943 9.096 1.00 1.95 O ATOM 534 OE2 GLU A 36 10.374 5.745 7.088 1.00 1.87 O ATOM 0 H GLU A 36 8.647 2.134 7.451 1.00 0.59 H new ATOM 0 HA GLU A 36 11.228 3.051 6.830 1.00 0.80 H new ATOM 0 HB2 GLU A 36 9.829 2.228 9.414 1.00 1.02 H new ATOM 0 HB3 GLU A 36 11.329 3.131 9.353 1.00 1.02 H new ATOM 0 HG2 GLU A 36 8.757 4.117 8.101 1.00 1.13 H new ATOM 0 HG3 GLU A 36 9.219 4.474 9.753 1.00 1.13 H new ATOM 541 N ASP A 37 10.960 -0.042 7.864 1.00 0.76 N ATOM 542 CA ASP A 37 11.685 -1.285 8.122 1.00 0.84 C ATOM 543 C ASP A 37 12.115 -1.926 6.843 1.00 0.79 C ATOM 544 O ASP A 37 13.178 -2.524 6.768 1.00 0.97 O ATOM 545 CB ASP A 37 10.855 -2.296 8.925 1.00 0.93 C ATOM 546 CG ASP A 37 10.554 -1.852 10.322 1.00 1.26 C ATOM 547 OD1 ASP A 37 11.501 -1.614 11.096 1.00 1.31 O ATOM 548 OD2 ASP A 37 9.370 -1.759 10.685 1.00 1.98 O ATOM 0 H ASP A 37 9.945 -0.145 7.840 1.00 0.76 H new ATOM 0 HA ASP A 37 12.557 -1.008 8.715 1.00 0.84 H new ATOM 0 HB2 ASP A 37 9.917 -2.480 8.401 1.00 0.93 H new ATOM 0 HB3 ASP A 37 11.391 -3.245 8.962 1.00 0.93 H new ATOM 553 N ILE A 38 11.308 -1.792 5.818 1.00 0.62 N ATOM 554 CA ILE A 38 11.631 -2.403 4.555 1.00 0.62 C ATOM 555 C ILE A 38 12.353 -1.446 3.621 1.00 0.63 C ATOM 556 O ILE A 38 12.507 -1.736 2.445 1.00 0.69 O ATOM 557 CB ILE A 38 10.399 -3.049 3.860 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.272 -2.015 3.661 1.00 0.55 C ATOM 559 CG2 ILE A 38 9.909 -4.241 4.678 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.038 -2.562 2.971 1.00 0.65 C ATOM 0 H ILE A 38 10.432 -1.270 5.834 1.00 0.62 H new ATOM 0 HA ILE A 38 12.319 -3.215 4.789 1.00 0.62 H new ATOM 0 HB ILE A 38 10.699 -3.401 2.873 1.00 0.63 H new ATOM 0 HG12 ILE A 38 8.984 -1.617 4.634 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.660 -1.180 3.078 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.046 -4.690 4.186 1.00 0.72 H new ATOM 0 HG22 ILE A 38 10.706 -4.980 4.757 1.00 0.72 H new ATOM 0 HG23 ILE A 38 9.625 -3.906 5.675 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.296 -1.770 2.871 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.308 -2.933 1.982 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.621 -3.377 3.563 1.00 0.65 H new ATOM 572 N GLY A 39 12.857 -0.340 4.201 1.00 0.66 N ATOM 573 CA GLY A 39 13.621 0.678 3.472 1.00 0.76 C ATOM 574 C GLY A 39 12.931 1.118 2.213 1.00 0.64 C ATOM 575 O GLY A 39 13.532 1.124 1.131 1.00 0.74 O ATOM 0 H GLY A 39 12.743 -0.131 5.193 1.00 0.66 H new ATOM 0 HA2 GLY A 39 13.779 1.542 4.118 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.606 0.281 3.224 1.00 0.76 H new ATOM 579 N TYR A 40 11.683 1.471 2.341 1.00 0.50 N ATOM 580 CA TYR A 40 10.865 1.763 1.202 1.00 0.41 C ATOM 581 C TYR A 40 11.025 3.217 0.766 1.00 0.40 C ATOM 582 O TYR A 40 11.306 4.106 1.583 1.00 0.57 O ATOM 583 CB TYR A 40 9.413 1.466 1.542 1.00 0.43 C ATOM 584 CG TYR A 40 8.622 0.922 0.401 1.00 0.41 C ATOM 585 CD1 TYR A 40 8.656 -0.413 0.083 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.834 1.761 -0.360 1.00 0.65 C ATOM 587 CE1 TYR A 40 7.926 -0.909 -0.965 1.00 0.99 C ATOM 588 CE2 TYR A 40 7.095 1.272 -1.415 1.00 0.97 C ATOM 589 CZ TYR A 40 7.167 -0.095 -1.713 1.00 1.10 C ATOM 590 OH TYR A 40 6.426 -0.582 -2.762 1.00 1.52 O ATOM 0 H TYR A 40 11.206 1.564 3.238 1.00 0.50 H new ATOM 0 HA TYR A 40 11.182 1.135 0.370 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.382 0.752 2.365 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.939 2.381 1.896 1.00 0.43 H new ATOM 0 HD1 TYR A 40 9.268 -1.083 0.668 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.796 2.815 -0.126 1.00 0.65 H new ATOM 0 HE1 TYR A 40 7.962 -1.965 -1.191 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.472 1.931 -2.002 1.00 0.97 H new ATOM 0 HH TYR A 40 5.655 0.002 -2.917 1.00 1.52 H new ATOM 600 N ASP A 41 10.876 3.441 -0.512 1.00 0.45 N ATOM 601 CA ASP A 41 10.953 4.767 -1.102 1.00 0.57 C ATOM 602 C ASP A 41 9.547 5.323 -1.296 1.00 0.46 C ATOM 603 O ASP A 41 8.629 4.571 -1.612 1.00 0.44 O ATOM 604 CB ASP A 41 11.691 4.691 -2.444 1.00 0.78 C ATOM 605 CG ASP A 41 11.616 5.968 -3.232 1.00 1.35 C ATOM 606 OD1 ASP A 41 12.362 6.892 -2.926 1.00 1.88 O ATOM 607 OD2 ASP A 41 10.805 6.067 -4.184 1.00 2.04 O ATOM 0 H ASP A 41 10.695 2.701 -1.190 1.00 0.45 H new ATOM 0 HA ASP A 41 11.504 5.433 -0.437 1.00 0.57 H new ATOM 0 HB2 ASP A 41 12.737 4.444 -2.263 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.270 3.880 -3.038 1.00 0.78 H new ATOM 612 N SER A 42 9.371 6.623 -1.105 1.00 0.46 N ATOM 613 CA SER A 42 8.057 7.227 -1.230 1.00 0.47 C ATOM 614 C SER A 42 7.492 7.160 -2.650 1.00 0.45 C ATOM 615 O SER A 42 6.325 6.872 -2.815 1.00 0.49 O ATOM 616 CB SER A 42 8.032 8.637 -0.677 1.00 0.66 C ATOM 617 OG SER A 42 9.151 9.406 -1.201 1.00 1.03 O ATOM 0 H SER A 42 10.118 7.274 -0.864 1.00 0.46 H new ATOM 0 HA SER A 42 7.389 6.622 -0.617 1.00 0.47 H new ATOM 0 HB2 SER A 42 7.093 9.122 -0.942 1.00 0.66 H new ATOM 0 HB3 SER A 42 8.080 8.609 0.412 1.00 0.66 H new ATOM 622 N LEU A 43 8.329 7.376 -3.666 1.00 0.51 N ATOM 623 CA LEU A 43 7.891 7.305 -5.063 1.00 0.63 C ATOM 624 C LEU A 43 7.422 5.899 -5.348 1.00 0.56 C ATOM 625 O LEU A 43 6.388 5.698 -5.998 1.00 0.61 O ATOM 626 CB LEU A 43 9.038 7.748 -6.021 1.00 0.82 C ATOM 627 CG LEU A 43 8.777 7.767 -7.551 1.00 1.11 C ATOM 628 CD1 LEU A 43 9.821 8.624 -8.217 1.00 1.63 C ATOM 629 CD2 LEU A 43 8.857 6.366 -8.161 1.00 1.86 C ATOM 0 H LEU A 43 9.317 7.602 -3.548 1.00 0.51 H new ATOM 0 HA LEU A 43 7.062 7.991 -5.234 1.00 0.63 H new ATOM 0 HB2 LEU A 43 9.343 8.752 -5.727 1.00 0.82 H new ATOM 0 HB3 LEU A 43 9.889 7.091 -5.841 1.00 0.82 H new ATOM 0 HG LEU A 43 7.773 8.161 -7.710 1.00 1.11 H new ATOM 0 HD11 LEU A 43 9.645 8.642 -9.292 1.00 1.63 H new ATOM 0 HD12 LEU A 43 9.765 9.639 -7.823 1.00 1.63 H new ATOM 0 HD13 LEU A 43 10.810 8.212 -8.019 1.00 1.63 H new ATOM 0 HD21 LEU A 43 8.668 6.425 -9.233 1.00 1.86 H new ATOM 0 HD22 LEU A 43 9.850 5.951 -7.990 1.00 1.86 H new ATOM 0 HD23 LEU A 43 8.110 5.723 -7.696 1.00 1.86 H new ATOM 641 N ALA A 44 8.170 4.935 -4.827 1.00 0.50 N ATOM 642 CA ALA A 44 7.816 3.532 -4.937 1.00 0.48 C ATOM 643 C ALA A 44 6.450 3.289 -4.299 1.00 0.41 C ATOM 644 O ALA A 44 5.600 2.640 -4.870 1.00 0.47 O ATOM 645 CB ALA A 44 8.872 2.665 -4.260 1.00 0.51 C ATOM 0 H ALA A 44 9.037 5.107 -4.318 1.00 0.50 H new ATOM 0 HA ALA A 44 7.769 3.263 -5.992 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.593 1.615 -4.350 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.837 2.827 -4.739 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.941 2.933 -3.206 1.00 0.51 H new ATOM 651 N LEU A 45 6.246 3.882 -3.137 1.00 0.34 N ATOM 652 CA LEU A 45 5.012 3.731 -2.373 1.00 0.31 C ATOM 653 C LEU A 45 3.823 4.382 -3.085 1.00 0.32 C ATOM 654 O LEU A 45 2.704 3.865 -3.053 1.00 0.34 O ATOM 655 CB LEU A 45 5.205 4.324 -0.974 1.00 0.29 C ATOM 656 CG LEU A 45 4.070 4.123 0.017 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.765 2.644 0.177 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.453 4.725 1.352 1.00 0.86 C ATOM 0 H LEU A 45 6.934 4.487 -2.690 1.00 0.34 H new ATOM 0 HA LEU A 45 4.786 2.668 -2.286 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.111 3.895 -0.545 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.378 5.395 -1.080 1.00 0.29 H new ATOM 0 HG LEU A 45 3.176 4.620 -0.358 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.950 2.516 0.890 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.474 2.226 -0.787 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.652 2.127 0.543 1.00 0.86 H new ATOM 0 HD21 LEU A 45 3.639 4.581 2.063 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.353 4.237 1.727 1.00 0.86 H new ATOM 0 HD23 LEU A 45 4.643 5.791 1.229 1.00 0.86 H new ATOM 670 N MET A 46 4.078 5.504 -3.729 1.00 0.35 N ATOM 671 CA MET A 46 3.051 6.214 -4.494 1.00 0.39 C ATOM 672 C MET A 46 2.641 5.362 -5.680 1.00 0.41 C ATOM 673 O MET A 46 1.488 5.323 -6.063 1.00 0.46 O ATOM 674 CB MET A 46 3.590 7.549 -5.008 1.00 0.46 C ATOM 675 CG MET A 46 4.101 8.488 -3.933 1.00 0.50 C ATOM 676 SD MET A 46 2.826 9.148 -2.845 1.00 0.85 S ATOM 677 CE MET A 46 3.827 10.148 -1.746 1.00 1.73 C ATOM 0 H MET A 46 4.994 5.953 -3.742 1.00 0.35 H new ATOM 0 HA MET A 46 2.196 6.403 -3.844 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.399 7.351 -5.711 1.00 0.46 H new ATOM 0 HB3 MET A 46 2.800 8.053 -5.565 1.00 0.46 H new ATOM 0 HG2 MET A 46 4.838 7.960 -3.328 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.618 9.320 -4.411 1.00 0.50 H new ATOM 0 HE1 MET A 46 3.406 10.116 -0.741 1.00 1.73 H new ATOM 0 HE2 MET A 46 4.845 9.759 -1.726 1.00 1.73 H new ATOM 0 HE3 MET A 46 3.840 11.178 -2.102 1.00 1.73 H new ATOM 687 N GLU A 47 3.611 4.653 -6.224 1.00 0.40 N ATOM 688 CA GLU A 47 3.418 3.780 -7.361 1.00 0.44 C ATOM 689 C GLU A 47 2.529 2.608 -6.905 1.00 0.42 C ATOM 690 O GLU A 47 1.543 2.268 -7.573 1.00 0.50 O ATOM 691 CB GLU A 47 4.814 3.333 -7.837 1.00 0.49 C ATOM 692 CG GLU A 47 4.949 2.858 -9.298 1.00 0.71 C ATOM 693 CD GLU A 47 4.251 1.555 -9.632 1.00 0.88 C ATOM 694 OE1 GLU A 47 4.767 0.480 -9.281 1.00 1.63 O ATOM 695 OE2 GLU A 47 3.130 1.580 -10.189 1.00 1.43 O ATOM 0 H GLU A 47 4.571 4.669 -5.881 1.00 0.40 H new ATOM 0 HA GLU A 47 2.917 4.265 -8.199 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.502 4.165 -7.689 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.148 2.524 -7.188 1.00 0.49 H new ATOM 0 HG2 GLU A 47 4.557 3.637 -9.952 1.00 0.71 H new ATOM 0 HG3 GLU A 47 6.009 2.751 -9.530 1.00 0.71 H new ATOM 702 N THR A 48 2.858 2.055 -5.727 1.00 0.38 N ATOM 703 CA THR A 48 2.073 1.011 -5.071 1.00 0.38 C ATOM 704 C THR A 48 0.614 1.482 -4.933 1.00 0.37 C ATOM 705 O THR A 48 -0.327 0.837 -5.441 1.00 0.41 O ATOM 706 CB THR A 48 2.639 0.782 -3.644 1.00 0.39 C ATOM 707 OG1 THR A 48 4.057 0.595 -3.708 1.00 0.47 O ATOM 708 CG2 THR A 48 1.995 -0.429 -2.985 1.00 0.42 C ATOM 0 H THR A 48 3.688 2.328 -5.201 1.00 0.38 H new ATOM 0 HA THR A 48 2.121 0.095 -5.659 1.00 0.38 H new ATOM 0 HB THR A 48 2.410 1.663 -3.044 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.485 1.432 -3.984 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.411 -0.564 -1.987 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.919 -0.274 -2.911 1.00 0.42 H new ATOM 0 HG23 THR A 48 2.193 -1.318 -3.584 1.00 0.42 H new ATOM 716 N ALA A 49 0.453 2.618 -4.255 1.00 0.35 N ATOM 717 CA ALA A 49 -0.841 3.206 -3.984 1.00 0.38 C ATOM 718 C ALA A 49 -1.620 3.462 -5.261 1.00 0.40 C ATOM 719 O ALA A 49 -2.750 3.020 -5.376 1.00 0.42 O ATOM 720 CB ALA A 49 -0.689 4.494 -3.183 1.00 0.42 C ATOM 0 H ALA A 49 1.233 3.156 -3.877 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.408 2.489 -3.390 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.673 4.921 -2.990 1.00 0.42 H new ATOM 0 HB2 ALA A 49 -0.195 4.277 -2.236 1.00 0.42 H new ATOM 0 HB3 ALA A 49 -0.090 5.207 -3.750 1.00 0.42 H new ATOM 726 N ALA A 50 -0.984 4.118 -6.235 1.00 0.43 N ATOM 727 CA ALA A 50 -1.614 4.494 -7.512 1.00 0.48 C ATOM 728 C ALA A 50 -2.279 3.313 -8.209 1.00 0.47 C ATOM 729 O ALA A 50 -3.362 3.453 -8.788 1.00 0.51 O ATOM 730 CB ALA A 50 -0.597 5.135 -8.443 1.00 0.58 C ATOM 0 H ALA A 50 -0.009 4.408 -6.163 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.396 5.215 -7.272 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.082 5.406 -9.381 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.188 6.030 -7.974 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.210 4.429 -8.642 1.00 0.58 H new ATOM 736 N ARG A 51 -1.650 2.159 -8.131 1.00 0.46 N ATOM 737 CA ARG A 51 -2.168 0.944 -8.755 1.00 0.51 C ATOM 738 C ARG A 51 -3.457 0.497 -8.071 1.00 0.49 C ATOM 739 O ARG A 51 -4.417 0.079 -8.719 1.00 0.62 O ATOM 740 CB ARG A 51 -1.126 -0.162 -8.680 1.00 0.57 C ATOM 741 CG ARG A 51 0.159 0.161 -9.412 1.00 0.79 C ATOM 742 CD ARG A 51 1.217 -0.890 -9.156 1.00 0.80 C ATOM 743 NE ARG A 51 0.814 -2.218 -9.626 1.00 1.38 N ATOM 744 CZ ARG A 51 1.241 -3.374 -9.115 1.00 1.81 C ATOM 745 NH1 ARG A 51 2.072 -3.379 -8.066 1.00 1.82 N ATOM 746 NH2 ARG A 51 0.842 -4.522 -9.659 1.00 2.77 N ATOM 0 H ARG A 51 -0.767 2.029 -7.636 1.00 0.46 H new ATOM 0 HA ARG A 51 -2.388 1.157 -9.801 1.00 0.51 H new ATOM 0 HB2 ARG A 51 -0.897 -0.363 -7.633 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -1.550 -1.077 -9.095 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -0.037 0.230 -10.482 1.00 0.79 H new ATOM 0 HG3 ARG A 51 0.527 1.136 -9.092 1.00 0.79 H new ATOM 0 HD2 ARG A 51 2.142 -0.598 -9.652 1.00 0.80 H new ATOM 0 HD3 ARG A 51 1.429 -0.935 -8.088 1.00 0.80 H new ATOM 0 HE ARG A 51 0.156 -2.262 -10.404 1.00 1.38 H new ATOM 0 HH11 ARG A 51 2.380 -2.498 -7.655 1.00 1.82 H new ATOM 0 HH12 ARG A 51 2.397 -4.264 -7.677 1.00 1.82 H new ATOM 0 HH21 ARG A 51 0.213 -4.514 -10.462 1.00 2.77 H new ATOM 0 HH22 ARG A 51 1.165 -5.409 -9.273 1.00 2.77 H new ATOM 760 N LEU A 52 -3.482 0.617 -6.770 1.00 0.41 N ATOM 761 CA LEU A 52 -4.635 0.232 -5.989 1.00 0.40 C ATOM 762 C LEU A 52 -5.728 1.281 -6.115 1.00 0.37 C ATOM 763 O LEU A 52 -6.903 0.946 -6.323 1.00 0.41 O ATOM 764 CB LEU A 52 -4.241 0.046 -4.525 1.00 0.39 C ATOM 765 CG LEU A 52 -3.206 -1.045 -4.242 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.828 -1.049 -2.770 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.745 -2.410 -4.656 1.00 0.56 C ATOM 0 H LEU A 52 -2.706 0.984 -6.219 1.00 0.41 H new ATOM 0 HA LEU A 52 -5.017 -0.715 -6.369 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.853 0.993 -4.151 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.141 -0.178 -3.953 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.312 -0.833 -4.828 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -2.091 -1.831 -2.586 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.405 -0.081 -2.500 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.716 -1.238 -2.167 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.997 -3.175 -4.448 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.653 -2.628 -4.094 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.971 -2.404 -5.722 1.00 0.56 H new ATOM 779 N GLU A 53 -5.326 2.552 -6.028 1.00 0.37 N ATOM 780 CA GLU A 53 -6.248 3.675 -6.100 1.00 0.38 C ATOM 781 C GLU A 53 -7.038 3.653 -7.396 1.00 0.40 C ATOM 782 O GLU A 53 -8.269 3.627 -7.379 1.00 0.44 O ATOM 783 CB GLU A 53 -5.533 5.023 -6.035 1.00 0.46 C ATOM 784 CG GLU A 53 -4.672 5.333 -4.833 1.00 0.64 C ATOM 785 CD GLU A 53 -4.016 6.696 -5.003 1.00 1.43 C ATOM 786 OE1 GLU A 53 -4.670 7.728 -4.732 1.00 1.52 O ATOM 787 OE2 GLU A 53 -2.882 6.768 -5.483 1.00 2.19 O ATOM 0 H GLU A 53 -4.351 2.825 -5.906 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.906 3.566 -5.238 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -4.904 5.106 -6.922 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.291 5.803 -6.108 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.279 5.322 -3.928 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -3.908 4.564 -4.714 1.00 0.64 H new ATOM 794 N SER A 54 -6.321 3.632 -8.512 1.00 0.44 N ATOM 795 CA SER A 54 -6.927 3.739 -9.828 1.00 0.51 C ATOM 796 C SER A 54 -7.871 2.568 -10.112 1.00 0.51 C ATOM 797 O SER A 54 -8.970 2.759 -10.639 1.00 0.58 O ATOM 798 CB SER A 54 -5.822 3.823 -10.890 1.00 0.61 C ATOM 799 OG SER A 54 -4.861 4.830 -10.534 1.00 1.18 O ATOM 0 H SER A 54 -5.305 3.540 -8.528 1.00 0.44 H new ATOM 0 HA SER A 54 -7.530 4.647 -9.861 1.00 0.51 H new ATOM 0 HB2 SER A 54 -5.327 2.857 -10.986 1.00 0.61 H new ATOM 0 HB3 SER A 54 -6.259 4.055 -11.861 1.00 0.61 H new ATOM 0 HG SER A 54 -4.174 4.437 -9.957 1.00 1.18 H new ATOM 805 N ARG A 55 -7.468 1.393 -9.683 1.00 0.49 N ATOM 806 CA ARG A 55 -8.204 0.180 -9.952 1.00 0.53 C ATOM 807 C ARG A 55 -9.447 0.019 -9.073 1.00 0.54 C ATOM 808 O ARG A 55 -10.471 -0.470 -9.533 1.00 0.67 O ATOM 809 CB ARG A 55 -7.254 -1.024 -9.864 1.00 0.60 C ATOM 810 CG ARG A 55 -7.904 -2.397 -9.912 1.00 0.76 C ATOM 811 CD ARG A 55 -6.858 -3.498 -10.082 1.00 0.93 C ATOM 812 NE ARG A 55 -5.663 -3.293 -9.236 1.00 1.46 N ATOM 813 CZ ARG A 55 -5.096 -4.217 -8.444 1.00 2.05 C ATOM 814 NH1 ARG A 55 -5.700 -5.375 -8.218 1.00 2.15 N ATOM 815 NH2 ARG A 55 -3.921 -3.959 -7.879 1.00 2.93 N ATOM 0 H ARG A 55 -6.618 1.252 -9.136 1.00 0.49 H new ATOM 0 HA ARG A 55 -8.596 0.241 -10.967 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -6.537 -0.955 -10.683 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.687 -0.946 -8.936 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.469 -2.567 -8.996 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -8.615 -2.437 -10.737 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -7.308 -4.460 -9.839 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -6.553 -3.544 -11.127 1.00 0.93 H new ATOM 0 HE ARG A 55 -5.232 -2.369 -9.256 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -6.604 -5.571 -8.647 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -5.261 -6.070 -7.615 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -3.459 -3.066 -8.049 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -3.482 -4.654 -7.276 1.00 2.93 H new ATOM 829 N TYR A 56 -9.385 0.442 -7.838 1.00 0.51 N ATOM 830 CA TYR A 56 -10.531 0.244 -6.961 1.00 0.59 C ATOM 831 C TYR A 56 -11.356 1.493 -6.725 1.00 0.64 C ATOM 832 O TYR A 56 -12.390 1.447 -6.054 1.00 0.81 O ATOM 833 CB TYR A 56 -10.136 -0.472 -5.678 1.00 0.66 C ATOM 834 CG TYR A 56 -9.715 -1.886 -5.962 1.00 0.71 C ATOM 835 CD1 TYR A 56 -10.667 -2.887 -6.104 1.00 0.89 C ATOM 836 CD2 TYR A 56 -8.382 -2.219 -6.136 1.00 0.71 C ATOM 837 CE1 TYR A 56 -10.303 -4.175 -6.412 1.00 0.99 C ATOM 838 CE2 TYR A 56 -8.010 -3.509 -6.436 1.00 0.82 C ATOM 839 CZ TYR A 56 -8.976 -4.483 -6.577 1.00 0.95 C ATOM 840 OH TYR A 56 -8.609 -5.765 -6.891 1.00 1.09 O ATOM 0 H TYR A 56 -8.584 0.913 -7.417 1.00 0.51 H new ATOM 0 HA TYR A 56 -11.210 -0.418 -7.498 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.320 0.064 -5.194 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.975 -0.471 -4.983 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -11.712 -2.649 -5.970 1.00 0.89 H new ATOM 0 HD2 TYR A 56 -7.625 -1.456 -6.035 1.00 0.71 H new ATOM 0 HE1 TYR A 56 -11.056 -4.941 -6.524 1.00 0.99 H new ATOM 0 HE2 TYR A 56 -6.966 -3.758 -6.560 1.00 0.82 H new ATOM 0 HH TYR A 56 -9.323 -6.192 -7.409 1.00 1.09 H new ATOM 850 N GLY A 57 -10.912 2.590 -7.287 1.00 0.59 N ATOM 851 CA GLY A 57 -11.671 3.810 -7.218 1.00 0.67 C ATOM 852 C GLY A 57 -11.491 4.548 -5.926 1.00 0.66 C ATOM 853 O GLY A 57 -12.456 5.055 -5.358 1.00 0.88 O ATOM 0 H GLY A 57 -10.031 2.661 -7.796 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -11.378 4.459 -8.043 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.728 3.580 -7.353 1.00 0.67 H new ATOM 857 N VAL A 58 -10.271 4.614 -5.450 1.00 0.49 N ATOM 858 CA VAL A 58 -9.994 5.332 -4.221 1.00 0.47 C ATOM 859 C VAL A 58 -8.894 6.344 -4.452 1.00 0.44 C ATOM 860 O VAL A 58 -8.334 6.411 -5.562 1.00 0.46 O ATOM 861 CB VAL A 58 -9.635 4.409 -3.004 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.701 3.371 -2.785 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.296 3.728 -3.178 1.00 0.64 C ATOM 0 H VAL A 58 -9.457 4.184 -5.888 1.00 0.49 H new ATOM 0 HA VAL A 58 -10.922 5.835 -3.948 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.574 5.057 -2.130 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.429 2.744 -1.936 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.652 3.863 -2.582 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.795 2.753 -3.678 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -8.092 3.100 -2.311 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.316 3.111 -4.076 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.514 4.482 -3.273 1.00 0.64 H new ATOM 873 N SER A 59 -8.597 7.124 -3.450 1.00 0.46 N ATOM 874 CA SER A 59 -7.539 8.084 -3.500 1.00 0.54 C ATOM 875 C SER A 59 -6.812 8.189 -2.162 1.00 0.51 C ATOM 876 O SER A 59 -7.436 8.311 -1.106 1.00 0.66 O ATOM 877 CB SER A 59 -8.080 9.447 -3.920 1.00 0.73 C ATOM 878 OG SER A 59 -8.515 9.431 -5.281 1.00 1.33 O ATOM 0 H SER A 59 -9.096 7.107 -2.560 1.00 0.46 H new ATOM 0 HA SER A 59 -6.817 7.745 -4.243 1.00 0.54 H new ATOM 0 HB2 SER A 59 -8.911 9.727 -3.273 1.00 0.73 H new ATOM 0 HB3 SER A 59 -7.307 10.204 -3.791 1.00 0.73 H new ATOM 0 HG SER A 59 -8.859 10.316 -5.525 1.00 1.33 H new ATOM 884 N ILE A 60 -5.509 8.104 -2.222 1.00 0.47 N ATOM 885 CA ILE A 60 -4.659 8.267 -1.073 1.00 0.44 C ATOM 886 C ILE A 60 -3.900 9.571 -1.265 1.00 0.35 C ATOM 887 O ILE A 60 -3.144 9.709 -2.225 1.00 0.37 O ATOM 888 CB ILE A 60 -3.642 7.080 -0.922 1.00 0.52 C ATOM 889 CG1 ILE A 60 -4.387 5.737 -0.856 1.00 0.73 C ATOM 890 CG2 ILE A 60 -2.755 7.256 0.325 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.385 5.640 0.281 1.00 0.61 C ATOM 0 H ILE A 60 -5.000 7.916 -3.086 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.266 8.280 -0.168 1.00 0.44 H new ATOM 0 HB ILE A 60 -2.996 7.084 -1.800 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -4.910 5.577 -1.799 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -3.658 4.933 -0.755 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.062 6.418 0.400 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.192 8.186 0.243 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.382 7.289 1.216 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -5.868 4.663 0.259 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -4.867 5.767 1.232 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.138 6.420 0.171 1.00 0.61 H new ATOM 903 N PRO A 61 -4.154 10.572 -0.420 1.00 0.38 N ATOM 904 CA PRO A 61 -3.476 11.865 -0.512 1.00 0.40 C ATOM 905 C PRO A 61 -1.967 11.699 -0.339 1.00 0.34 C ATOM 906 O PRO A 61 -1.529 11.046 0.607 1.00 0.30 O ATOM 907 CB PRO A 61 -4.064 12.660 0.663 1.00 0.52 C ATOM 908 CG PRO A 61 -5.350 11.980 0.984 1.00 0.57 C ATOM 909 CD PRO A 61 -5.124 10.532 0.691 1.00 0.50 C ATOM 0 HA PRO A 61 -3.621 12.352 -1.477 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.390 12.654 1.520 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.226 13.703 0.392 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.623 12.130 2.029 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.166 12.379 0.381 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -4.727 10.001 1.556 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.047 10.028 0.404 1.00 0.50 H new ATOM 917 N ASP A 62 -1.188 12.287 -1.249 1.00 0.43 N ATOM 918 CA ASP A 62 0.292 12.186 -1.248 1.00 0.48 C ATOM 919 C ASP A 62 0.891 12.614 0.086 1.00 0.43 C ATOM 920 O ASP A 62 1.893 12.043 0.537 1.00 0.47 O ATOM 921 CB ASP A 62 0.923 12.995 -2.404 1.00 0.71 C ATOM 922 CG ASP A 62 0.730 14.497 -2.297 1.00 1.29 C ATOM 923 OD1 ASP A 62 -0.370 14.997 -2.627 1.00 1.64 O ATOM 924 OD2 ASP A 62 1.687 15.209 -1.917 1.00 2.10 O ATOM 0 H ASP A 62 -1.557 12.851 -2.015 1.00 0.43 H new ATOM 0 HA ASP A 62 0.529 11.133 -1.401 1.00 0.48 H new ATOM 0 HB2 ASP A 62 1.991 12.780 -2.441 1.00 0.71 H new ATOM 0 HB3 ASP A 62 0.496 12.652 -3.346 1.00 0.71 H new ATOM 929 N ASP A 63 0.247 13.583 0.728 1.00 0.46 N ATOM 930 CA ASP A 63 0.651 14.049 2.054 1.00 0.55 C ATOM 931 C ASP A 63 0.630 12.908 3.051 1.00 0.46 C ATOM 932 O ASP A 63 1.577 12.703 3.812 1.00 0.52 O ATOM 933 CB ASP A 63 -0.294 15.144 2.542 1.00 0.78 C ATOM 934 CG ASP A 63 -0.057 15.505 3.992 1.00 1.38 C ATOM 935 OD1 ASP A 63 0.804 16.360 4.274 1.00 1.57 O ATOM 936 OD2 ASP A 63 -0.726 14.936 4.866 1.00 2.18 O ATOM 0 H ASP A 63 -0.566 14.067 0.348 1.00 0.46 H new ATOM 0 HA ASP A 63 1.664 14.444 1.975 1.00 0.55 H new ATOM 0 HB2 ASP A 63 -0.167 16.032 1.924 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -1.325 14.813 2.416 1.00 0.78 H new ATOM 941 N VAL A 64 -0.436 12.158 3.015 1.00 0.42 N ATOM 942 CA VAL A 64 -0.637 11.076 3.936 1.00 0.43 C ATOM 943 C VAL A 64 0.166 9.864 3.477 1.00 0.38 C ATOM 944 O VAL A 64 0.773 9.187 4.281 1.00 0.47 O ATOM 945 CB VAL A 64 -2.138 10.704 4.048 1.00 0.51 C ATOM 946 CG1 VAL A 64 -2.361 9.696 5.164 1.00 0.60 C ATOM 947 CG2 VAL A 64 -2.990 11.946 4.269 1.00 0.58 C ATOM 0 H VAL A 64 -1.193 12.281 2.343 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.296 11.394 4.921 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.443 10.246 3.107 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -3.421 9.449 5.225 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -1.789 8.792 4.957 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.033 10.124 6.111 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.039 11.659 4.344 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -2.682 12.439 5.191 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -2.860 12.630 3.430 1.00 0.58 H new ATOM 957 N ALA A 65 0.187 9.634 2.166 1.00 0.31 N ATOM 958 CA ALA A 65 0.909 8.506 1.561 1.00 0.35 C ATOM 959 C ALA A 65 2.384 8.524 1.932 1.00 0.43 C ATOM 960 O ALA A 65 2.954 7.506 2.258 1.00 0.53 O ATOM 961 CB ALA A 65 0.757 8.518 0.053 1.00 0.40 C ATOM 0 H ALA A 65 -0.296 10.223 1.488 1.00 0.31 H new ATOM 0 HA ALA A 65 0.469 7.590 1.956 1.00 0.35 H new ATOM 0 HB1 ALA A 65 1.299 7.674 -0.374 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.299 8.440 -0.207 1.00 0.40 H new ATOM 0 HB3 ALA A 65 1.161 9.448 -0.346 1.00 0.40 H new ATOM 967 N GLY A 66 2.982 9.696 1.918 1.00 0.48 N ATOM 968 CA GLY A 66 4.379 9.812 2.284 1.00 0.61 C ATOM 969 C GLY A 66 4.618 9.612 3.789 1.00 0.63 C ATOM 970 O GLY A 66 5.767 9.528 4.240 1.00 0.88 O ATOM 0 H GLY A 66 2.530 10.573 1.660 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.958 9.075 1.728 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.747 10.795 1.990 1.00 0.61 H new ATOM 974 N ARG A 67 3.537 9.526 4.559 1.00 0.56 N ATOM 975 CA ARG A 67 3.622 9.392 6.003 1.00 0.63 C ATOM 976 C ARG A 67 2.999 8.090 6.510 1.00 0.51 C ATOM 977 O ARG A 67 2.956 7.873 7.725 1.00 0.69 O ATOM 978 CB ARG A 67 2.941 10.569 6.703 1.00 0.84 C ATOM 979 CG ARG A 67 3.587 11.916 6.459 1.00 1.49 C ATOM 980 CD ARG A 67 2.861 13.018 7.213 1.00 2.24 C ATOM 981 NE ARG A 67 1.492 13.221 6.741 1.00 2.85 N ATOM 982 CZ ARG A 67 0.374 12.952 7.438 1.00 3.81 C ATOM 983 NH1 ARG A 67 0.439 12.420 8.670 1.00 4.32 N ATOM 984 NH2 ARG A 67 -0.789 13.263 6.915 1.00 4.63 N ATOM 0 H ARG A 67 2.583 9.547 4.198 1.00 0.56 H new ATOM 0 HA ARG A 67 4.685 9.379 6.242 1.00 0.63 H new ATOM 0 HB2 ARG A 67 1.902 10.616 6.376 1.00 0.84 H new ATOM 0 HB3 ARG A 67 2.929 10.377 7.776 1.00 0.84 H new ATOM 0 HG2 ARG A 67 4.631 11.884 6.772 1.00 1.49 H new ATOM 0 HG3 ARG A 67 3.581 12.137 5.392 1.00 1.49 H new ATOM 0 HD2 ARG A 67 2.842 12.773 8.275 1.00 2.24 H new ATOM 0 HD3 ARG A 67 3.418 13.950 7.111 1.00 2.24 H new ATOM 0 HE ARG A 67 1.375 13.600 5.801 1.00 2.85 H new ATOM 0 HH11 ARG A 67 1.346 12.214 9.090 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -0.418 12.222 9.186 1.00 4.32 H new ATOM 0 HH21 ARG A 67 -0.834 13.701 5.995 1.00 4.63 H new ATOM 0 HH22 ARG A 67 -1.648 13.067 7.429 1.00 4.63 H new ATOM 998 N VAL A 68 2.500 7.237 5.605 1.00 0.39 N ATOM 999 CA VAL A 68 1.894 5.972 6.034 1.00 0.37 C ATOM 1000 C VAL A 68 2.954 5.029 6.587 1.00 0.38 C ATOM 1001 O VAL A 68 3.788 4.510 5.873 1.00 0.58 O ATOM 1002 CB VAL A 68 0.976 5.287 4.953 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.266 6.116 4.720 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.679 5.052 3.630 1.00 0.42 C ATOM 0 H VAL A 68 2.503 7.394 4.597 1.00 0.39 H new ATOM 0 HA VAL A 68 1.205 6.223 6.840 1.00 0.37 H new ATOM 0 HB VAL A 68 0.711 4.309 5.355 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -0.892 5.631 3.971 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -0.822 6.208 5.653 1.00 0.50 H new ATOM 0 HG13 VAL A 68 0.019 7.108 4.368 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.990 4.578 2.931 1.00 0.42 H new ATOM 0 HG22 VAL A 68 2.012 6.006 3.220 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.541 4.404 3.786 1.00 0.42 H new ATOM 1014 N ASP A 69 2.946 4.937 7.892 1.00 0.43 N ATOM 1015 CA ASP A 69 3.916 4.188 8.694 1.00 0.52 C ATOM 1016 C ASP A 69 4.005 2.708 8.294 1.00 0.35 C ATOM 1017 O ASP A 69 5.086 2.201 7.952 1.00 0.33 O ATOM 1018 CB ASP A 69 3.515 4.340 10.169 1.00 0.81 C ATOM 1019 CG ASP A 69 4.487 3.765 11.164 1.00 1.27 C ATOM 1020 OD1 ASP A 69 5.652 4.242 11.228 1.00 1.49 O ATOM 1021 OD2 ASP A 69 4.146 2.784 11.846 1.00 2.03 O ATOM 0 H ASP A 69 2.237 5.398 8.463 1.00 0.43 H new ATOM 0 HA ASP A 69 4.912 4.595 8.519 1.00 0.52 H new ATOM 0 HB2 ASP A 69 3.384 5.400 10.385 1.00 0.81 H new ATOM 0 HB3 ASP A 69 2.546 3.863 10.316 1.00 0.81 H new ATOM 1026 N THR A 70 2.884 2.033 8.307 1.00 0.32 N ATOM 1027 CA THR A 70 2.842 0.618 8.009 1.00 0.27 C ATOM 1028 C THR A 70 1.959 0.379 6.780 1.00 0.25 C ATOM 1029 O THR A 70 1.192 1.271 6.383 1.00 0.28 O ATOM 1030 CB THR A 70 2.217 -0.156 9.196 1.00 0.35 C ATOM 1031 OG1 THR A 70 0.870 0.304 9.395 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.016 0.049 10.468 1.00 0.41 C ATOM 0 H THR A 70 1.976 2.444 8.523 1.00 0.32 H new ATOM 0 HA THR A 70 3.860 0.273 7.827 1.00 0.27 H new ATOM 0 HB THR A 70 2.224 -1.220 8.961 1.00 0.35 H new ATOM 0 HG1 THR A 70 0.632 0.220 10.342 1.00 0.46 H new ATOM 0 HG21 THR A 70 2.552 -0.507 11.283 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.035 -0.308 10.319 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.036 1.110 10.718 1.00 0.41 H new ATOM 1040 N PRO A 71 2.033 -0.817 6.152 1.00 0.26 N ATOM 1041 CA PRO A 71 1.129 -1.183 5.053 1.00 0.27 C ATOM 1042 C PRO A 71 -0.333 -1.192 5.536 1.00 0.25 C ATOM 1043 O PRO A 71 -1.268 -0.964 4.759 1.00 0.27 O ATOM 1044 CB PRO A 71 1.585 -2.595 4.675 1.00 0.33 C ATOM 1045 CG PRO A 71 2.991 -2.671 5.144 1.00 0.37 C ATOM 1046 CD PRO A 71 3.033 -1.871 6.404 1.00 0.31 C ATOM 0 HA PRO A 71 1.166 -0.486 4.216 1.00 0.27 H new ATOM 0 HB2 PRO A 71 0.966 -3.353 5.154 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.516 -2.760 3.600 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.290 -3.704 5.324 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.676 -2.267 4.399 1.00 0.37 H new ATOM 0 HD2 PRO A 71 2.776 -2.474 7.275 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.024 -1.454 6.586 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.502 -1.405 6.850 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.801 -1.380 7.503 1.00 0.28 C ATOM 1056 C ARG A 72 -2.414 0.013 7.396 1.00 0.27 C ATOM 1057 O ARG A 72 -3.613 0.153 7.286 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.683 -1.782 8.987 1.00 0.39 C ATOM 1059 CG ARG A 72 -1.456 -3.251 9.265 1.00 0.80 C ATOM 1060 CD ARG A 72 -1.318 -3.514 10.767 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.033 -4.931 11.059 1.00 1.35 N ATOM 1062 CZ ARG A 72 -0.113 -5.369 11.943 1.00 2.07 C ATOM 1063 NH1 ARG A 72 0.477 -4.522 12.770 1.00 2.71 N ATOM 1064 NH2 ARG A 72 0.174 -6.665 12.021 1.00 2.59 N ATOM 0 H ARG A 72 0.271 -1.600 7.486 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.446 -2.101 7.000 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.862 -1.219 9.430 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -2.594 -1.473 9.499 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -2.287 -3.832 8.866 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -0.556 -3.587 8.750 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -0.518 -2.893 11.171 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -2.237 -3.218 11.272 1.00 1.03 H new ATOM 0 HE ARG A 72 -1.573 -5.634 10.554 1.00 1.35 H new ATOM 0 HH11 ARG A 72 0.237 -3.531 12.742 1.00 2.71 H new ATOM 0 HH12 ARG A 72 1.172 -4.860 13.436 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -0.302 -7.330 11.412 1.00 2.59 H new ATOM 0 HH22 ARG A 72 0.870 -6.994 12.690 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.569 1.039 7.416 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.027 2.423 7.290 1.00 0.28 C ATOM 1080 C GLU A 73 -2.622 2.661 5.909 1.00 0.25 C ATOM 1081 O GLU A 73 -3.732 3.164 5.785 1.00 0.26 O ATOM 1082 CB GLU A 73 -0.873 3.400 7.526 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.272 3.345 8.916 1.00 0.46 C ATOM 1084 CD GLU A 73 -1.228 3.796 9.987 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -1.999 2.959 10.508 1.00 1.97 O ATOM 1086 OE2 GLU A 73 -1.208 4.993 10.345 1.00 1.36 O ATOM 0 H GLU A 73 -0.559 0.940 7.519 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.794 2.594 8.046 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.088 3.197 6.797 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.228 4.413 7.338 1.00 0.34 H new ATOM 0 HG2 GLU A 73 0.047 2.325 9.128 1.00 0.46 H new ATOM 0 HG3 GLU A 73 0.620 3.971 8.945 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.890 2.248 4.877 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.318 2.440 3.489 1.00 0.25 C ATOM 1095 C LEU A 74 -3.619 1.660 3.255 1.00 0.25 C ATOM 1096 O LEU A 74 -4.589 2.189 2.696 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.193 1.962 2.527 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.194 2.494 1.066 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.096 2.095 0.376 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.367 1.960 0.261 1.00 0.88 C ATOM 0 H LEU A 74 -0.992 1.775 4.975 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.505 3.496 3.292 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.236 2.228 2.977 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.233 0.874 2.484 1.00 0.28 H new ATOM 0 HG LEU A 74 -1.284 3.579 1.117 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.092 2.469 -0.648 1.00 0.93 H new ATOM 0 HD12 LEU A 74 0.943 2.520 0.914 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.181 1.008 0.365 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -2.325 2.359 -0.752 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.318 0.872 0.225 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -3.301 2.265 0.733 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.645 0.426 3.729 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.809 -0.425 3.583 1.00 0.29 C ATOM 1114 C LEU A 75 -6.009 0.125 4.352 1.00 0.29 C ATOM 1115 O LEU A 75 -7.129 0.031 3.881 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.486 -1.873 3.995 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.649 -2.885 3.972 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -6.340 -2.911 2.612 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -5.136 -4.272 4.323 1.00 0.45 C ATOM 0 H LEU A 75 -2.865 -0.010 4.222 1.00 0.26 H new ATOM 0 HA LEU A 75 -5.084 -0.433 2.528 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.701 -2.245 3.337 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -4.074 -1.854 5.004 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.383 -2.571 4.714 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -7.155 -3.635 2.632 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.739 -1.922 2.388 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.621 -3.195 1.844 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.963 -4.981 4.305 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.382 -4.575 3.597 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.694 -4.255 5.319 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.759 0.737 5.497 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.828 1.299 6.331 1.00 0.32 C ATOM 1133 C ASP A 76 -7.436 2.509 5.646 1.00 0.29 C ATOM 1134 O ASP A 76 -8.658 2.683 5.630 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.296 1.672 7.722 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.361 2.202 8.653 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -8.199 1.416 9.135 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.397 3.419 8.904 1.00 0.54 O ATOM 0 H ASP A 76 -4.822 0.862 5.879 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.603 0.544 6.462 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.835 0.794 8.173 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.513 2.423 7.613 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.581 3.312 5.033 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.017 4.481 4.285 1.00 0.24 C ATOM 1145 C LEU A 77 -7.899 4.064 3.111 1.00 0.24 C ATOM 1146 O LEU A 77 -8.975 4.638 2.885 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.822 5.269 3.769 1.00 0.27 C ATOM 1148 CG LEU A 77 -4.890 5.883 4.807 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.766 6.613 4.110 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.650 6.825 5.728 1.00 0.44 C ATOM 0 H LEU A 77 -5.570 3.173 5.039 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.593 5.115 4.959 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.231 4.609 3.134 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.196 6.072 3.134 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.471 5.085 5.420 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.101 7.051 4.854 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.206 5.912 3.490 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.179 7.403 3.482 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -4.964 7.251 6.460 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.097 7.627 5.140 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.435 6.273 6.245 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.452 3.057 2.374 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.230 2.544 1.265 1.00 0.25 C ATOM 1164 C ILE A 78 -9.492 1.851 1.767 1.00 0.29 C ATOM 1165 O ILE A 78 -10.525 1.943 1.152 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.416 1.578 0.340 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.272 2.322 -0.346 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.307 0.916 -0.703 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.583 1.518 -1.428 1.00 0.32 C ATOM 0 H ILE A 78 -6.561 2.585 2.525 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.506 3.407 0.659 1.00 0.25 H new ATOM 0 HB ILE A 78 -7.000 0.796 0.975 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.659 3.243 -0.782 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.536 2.609 0.405 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.707 0.253 -1.326 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -9.085 0.339 -0.203 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.768 1.682 -1.327 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.782 2.112 -1.869 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.164 0.609 -0.995 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.305 1.253 -2.200 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.398 1.205 2.908 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.514 0.451 3.495 1.00 0.41 C ATOM 1183 C ASN A 79 -11.715 1.349 3.747 1.00 0.41 C ATOM 1184 O ASN A 79 -12.839 1.012 3.375 1.00 0.53 O ATOM 1185 CB ASN A 79 -10.065 -0.241 4.788 1.00 0.53 C ATOM 1186 CG ASN A 79 -10.347 -1.727 4.779 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -11.365 -2.182 5.280 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.457 -2.483 4.168 1.00 0.71 N ATOM 0 H ASN A 79 -8.546 1.180 3.468 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.822 -0.313 2.781 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -8.997 -0.078 4.931 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.574 0.217 5.636 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -9.604 -3.490 4.099 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -8.621 -2.061 3.764 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.465 2.516 4.317 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.538 3.466 4.563 1.00 0.45 C ATOM 1197 C GLY A 80 -13.118 4.013 3.273 1.00 0.43 C ATOM 1198 O GLY A 80 -14.326 4.235 3.161 1.00 0.55 O ATOM 0 H GLY A 80 -10.540 2.826 4.615 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.327 2.981 5.138 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -12.161 4.290 5.169 1.00 0.45 H new ATOM 1202 N ALA A 81 -12.261 4.192 2.289 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.664 4.709 0.996 1.00 0.36 C ATOM 1204 C ALA A 81 -13.432 3.643 0.204 1.00 0.34 C ATOM 1205 O ALA A 81 -14.437 3.936 -0.441 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.442 5.193 0.234 1.00 0.38 C ATOM 0 H ALA A 81 -11.265 3.983 2.362 1.00 0.34 H new ATOM 0 HA ALA A 81 -13.336 5.555 1.141 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.749 5.581 -0.737 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.949 5.983 0.801 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.750 4.363 0.091 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.979 2.398 0.302 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.619 1.263 -0.358 1.00 0.31 C ATOM 1214 C LEU A 82 -14.976 0.969 0.221 1.00 0.40 C ATOM 1215 O LEU A 82 -15.803 0.387 -0.437 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.755 -0.002 -0.313 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.585 -0.093 -1.288 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.876 -1.427 -1.113 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.088 0.043 -2.714 1.00 0.41 C ATOM 0 H LEU A 82 -12.153 2.145 0.844 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.739 1.557 -1.401 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.359 -0.103 0.697 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.405 -0.859 -0.487 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.883 0.715 -1.082 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.041 -1.489 -1.811 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.503 -1.510 -0.092 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.575 -2.239 -1.311 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.247 -0.023 -3.404 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -12.797 -0.757 -2.928 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.582 1.007 -2.835 1.00 0.41 H new ATOM 1231 N ALA A 83 -15.196 1.359 1.464 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.497 1.193 2.074 1.00 0.56 C ATOM 1233 C ALA A 83 -17.510 2.082 1.359 1.00 0.67 C ATOM 1234 O ALA A 83 -18.671 1.720 1.202 1.00 0.80 O ATOM 1235 CB ALA A 83 -16.442 1.514 3.560 1.00 0.67 C ATOM 0 H ALA A 83 -14.494 1.790 2.065 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.808 0.153 1.975 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -17.432 1.382 3.998 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.736 0.844 4.051 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -16.119 2.546 3.698 1.00 0.67 H new ATOM 1241 N GLU A 84 -17.045 3.224 0.884 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.892 4.146 0.168 1.00 1.04 C ATOM 1243 C GLU A 84 -17.979 3.743 -1.292 1.00 1.08 C ATOM 1244 O GLU A 84 -19.060 3.622 -1.846 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.363 5.579 0.274 1.00 1.29 C ATOM 1246 CG GLU A 84 -17.269 6.107 1.692 1.00 1.69 C ATOM 1247 CD GLU A 84 -18.577 6.002 2.429 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -19.556 6.670 2.039 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -18.661 5.228 3.396 1.00 2.44 O ATOM 0 H GLU A 84 -16.078 3.531 0.985 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.884 4.111 0.618 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.375 5.624 -0.184 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -18.012 6.237 -0.304 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -16.504 5.552 2.234 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -16.950 7.149 1.669 1.00 1.69 H new ATOM 1256 N ALA A 85 -16.833 3.476 -1.887 1.00 1.08 N ATOM 1257 CA ALA A 85 -16.728 3.152 -3.311 1.00 1.26 C ATOM 1258 C ALA A 85 -17.013 1.670 -3.613 1.00 1.86 C ATOM 1259 O ALA A 85 -16.662 1.178 -4.686 1.00 2.41 O ATOM 1260 CB ALA A 85 -15.345 3.539 -3.820 1.00 1.50 C ATOM 0 H ALA A 85 -15.937 3.476 -1.399 1.00 1.08 H new ATOM 0 HA ALA A 85 -17.494 3.726 -3.832 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -15.267 3.298 -4.880 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -15.192 4.609 -3.679 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -14.586 2.988 -3.265 1.00 1.50 H new ATOM 1266 N ALA A 86 -17.651 0.985 -2.685 1.00 2.51 N ATOM 1267 CA ALA A 86 -18.016 -0.412 -2.856 1.00 3.40 C ATOM 1268 C ALA A 86 -19.117 -0.535 -3.894 1.00 3.97 C ATOM 1269 O ALA A 86 -18.832 -0.917 -5.032 1.00 4.31 O ATOM 1270 CB ALA A 86 -18.460 -1.020 -1.532 1.00 4.16 C ATOM 1271 OXT ALA A 86 -20.281 -0.178 -3.590 1.00 4.46 O ATOM 0 H ALA A 86 -17.933 1.380 -1.788 1.00 2.51 H new ATOM 0 HA ALA A 86 -17.141 -0.961 -3.203 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -18.728 -2.066 -1.684 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -17.645 -0.955 -0.811 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -19.324 -0.475 -1.153 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 9.401 10.820 -0.568 1.00 1.21 P HETATM 1279 O26 SXM A 87 10.385 11.536 -1.426 1.00 1.74 O HETATM 1280 O23 SXM A 87 9.714 10.630 0.869 1.00 1.80 O HETATM 1281 O27 SXM A 87 8.033 11.559 -0.663 1.00 1.38 O HETATM 1282 C28 SXM A 87 8.032 12.972 -0.281 1.00 1.45 C HETATM 1283 C29 SXM A 87 6.624 13.573 -0.230 1.00 1.80 C HETATM 1284 C30 SXM A 87 5.955 13.282 -1.558 1.00 2.11 C HETATM 1285 C31 SXM A 87 5.807 12.950 0.897 1.00 2.36 C HETATM 1286 C32 SXM A 87 6.726 15.142 -0.022 1.00 2.39 C HETATM 1287 O33 SXM A 87 7.171 15.771 -1.251 1.00 2.90 O HETATM 1288 C34 SXM A 87 7.748 15.522 1.061 1.00 3.07 C HETATM 1289 O35 SXM A 87 7.790 15.008 2.181 1.00 3.59 O HETATM 1290 N36 SXM A 87 8.574 16.441 0.646 1.00 3.60 N HETATM 1291 C37 SXM A 87 9.683 17.028 1.385 1.00 4.62 C HETATM 1292 C38 SXM A 87 10.615 17.740 0.414 1.00 5.30 C HETATM 1293 C39 SXM A 87 11.975 18.133 0.968 1.00 5.85 C HETATM 1294 O40 SXM A 87 12.284 17.986 2.160 1.00 6.03 O HETATM 1295 N41 SXM A 87 12.779 18.632 0.052 1.00 6.44 N HETATM 1296 C42 SXM A 87 14.131 19.078 0.273 1.00 7.23 C HETATM 1297 C43 SXM A 87 14.699 19.777 -0.954 1.00 7.98 C HETATM 1298 S1 SXM A 87 16.423 19.766 -0.914 1.00 8.65 S HETATM 1299 C1 SXM A 87 16.703 18.066 -1.224 1.00 9.38 C HETATM 1300 O1 SXM A 87 15.807 17.250 -1.573 1.00 9.42 O HETATM 1301 C2 SXM A 87 18.162 17.636 -1.054 1.00 10.27 C HETATM 1302 C3 SXM A 87 18.480 16.666 0.093 1.00 10.74 C HETATM 1303 O3A SXM A 87 17.572 16.260 0.856 1.00 10.77 O HETATM 1304 O3B SXM A 87 19.669 16.279 0.249 1.00 11.31 O HETATM 0 HO3B SXM A 87 19.765 15.867 1.133 1.00 11.31 H new HETATM 0 HO33 SXM A 87 6.797 16.675 -1.310 1.00 2.90 H new HETATM 0 HN41 SXM A 87 12.413 18.709 -0.897 1.00 6.44 H new HETATM 0 HN36 SXM A 87 8.427 16.788 -0.302 1.00 3.60 H new HETATM 0 H43A SXM A 87 14.348 19.280 -1.858 1.00 7.98 H new HETATM 0 H42A SXM A 87 14.155 19.759 1.124 1.00 7.23 H new HETATM 0 H38A SXM A 87 10.769 17.095 -0.451 1.00 5.30 H new HETATM 0 H37A SXM A 87 9.308 17.731 2.128 1.00 4.62 H new HETATM 0 H31B SXM A 87 5.723 11.875 0.735 1.00 2.36 H new HETATM 0 H31A SXM A 87 6.302 13.135 1.850 1.00 2.36 H new HETATM 0 H30B SXM A 87 6.533 13.735 -2.364 1.00 2.11 H new HETATM 0 H30A SXM A 87 5.903 12.204 -1.711 1.00 2.11 H new HETATM 0 H28A SXM A 87 8.503 13.080 0.696 1.00 1.45 H new HETATM 0 H43 SXM A 87 14.337 20.804 -0.994 1.00 7.98 H new HETATM 0 H42 SXM A 87 14.759 18.225 0.529 1.00 7.23 H new HETATM 0 H38 SXM A 87 10.116 18.640 0.055 1.00 5.30 H new HETATM 0 H37 SXM A 87 10.226 16.252 1.925 1.00 4.62 H new HETATM 0 H32 SXM A 87 5.734 15.479 0.277 1.00 2.39 H new HETATM 0 H31 SXM A 87 4.811 13.393 0.913 1.00 2.36 H new HETATM 0 H30 SXM A 87 4.947 13.697 -1.556 1.00 2.11 H new HETATM 0 H2A SXM A 87 18.489 17.175 -1.986 1.00 10.27 H new HETATM 0 H28 SXM A 87 8.637 13.536 -0.991 1.00 1.45 H new HETATM 0 H2 SXM A 87 18.764 18.534 -0.914 1.00 10.27 H new