USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 500 hydrogens (0 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 34 SER OG : rot 180:sc= 0.0159 USER MOD Set 1.2: A 39 THR OG1 : rot 35:sc= -0.679 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -55:sc= 0.547 USER MOD Single : A 3 HIS : no HE2:sc= 0.811 K(o=0.81,f=-5.8!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00703 USER MOD Single : A 13 SER OG : rot 180:sc= 0.171 USER MOD Single : A 17 HIS : no HD1:sc= -0.457 X(o=-0.46,f=-0.12) USER MOD Single : A 19 LYS NZ :NH3+ -176:sc= 1.12 (180deg=0.996) USER MOD Single : A 24 LYS NZ :NH3+ -139:sc= 0.781 (180deg=-0.377) USER MOD Single : A 29 GLN : amide:sc= -0.161 X(o=-0.16,f=-0.031) USER MOD Single : A 30 SER OG : rot 13:sc= 0.475 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.369 K(o=0.37,f=-0.13) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.0435 USER MOD Single : A 49 SER OG : rot 180:sc= 0.0112 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.0399) USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.902 -3.835 0.532 1.00 0.00 N ATOM 2 CA MET A 1 -1.139 -3.821 -0.736 1.00 0.00 C ATOM 3 C MET A 1 -1.252 -2.462 -1.422 1.00 0.00 C ATOM 4 O MET A 1 -0.575 -1.510 -1.038 1.00 0.00 O ATOM 5 CB MET A 1 -1.632 -4.930 -1.671 1.00 0.00 C ATOM 6 CG MET A 1 -0.530 -5.520 -2.537 1.00 0.00 C ATOM 7 SD MET A 1 -0.423 -4.739 -4.158 1.00 0.00 S ATOM 8 CE MET A 1 1.071 -5.496 -4.797 1.00 0.00 C ATOM 0 H1 MET A 1 -1.811 -4.768 0.981 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.527 -3.105 1.171 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.905 -3.641 0.336 1.00 0.00 H new ATOM 0 HA MET A 1 -0.090 -4.002 -0.502 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.082 -5.725 -1.076 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.416 -4.531 -2.315 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.426 -5.414 -2.024 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.706 -6.588 -2.664 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.273 -5.114 -5.798 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.909 -5.258 -4.141 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.941 -6.577 -4.841 1.00 0.00 H new ATOM 20 N THR A 2 -2.123 -2.367 -2.417 1.00 0.00 N ATOM 21 CA THR A 2 -2.244 -1.160 -3.218 1.00 0.00 C ATOM 22 C THR A 2 -3.112 -0.112 -2.527 1.00 0.00 C ATOM 23 O THR A 2 -4.338 -0.180 -2.557 1.00 0.00 O ATOM 24 CB THR A 2 -2.837 -1.488 -4.599 1.00 0.00 C ATOM 25 OG1 THR A 2 -2.869 -2.912 -4.777 1.00 0.00 O ATOM 26 CG2 THR A 2 -2.015 -0.850 -5.710 1.00 0.00 C ATOM 0 H THR A 2 -2.759 -3.117 -2.689 1.00 0.00 H new ATOM 0 HA THR A 2 -1.242 -0.749 -3.340 1.00 0.00 H new ATOM 0 HB THR A 2 -3.849 -1.085 -4.648 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.972 -3.280 -4.636 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.455 -1.097 -6.676 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.007 0.232 -5.581 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.993 -1.228 -5.670 1.00 0.00 H new ATOM 34 N HIS A 3 -2.466 0.849 -1.889 1.00 0.00 N ATOM 35 CA HIS A 3 -3.177 1.931 -1.227 1.00 0.00 C ATOM 36 C HIS A 3 -3.056 3.216 -2.037 1.00 0.00 C ATOM 37 O HIS A 3 -1.951 3.689 -2.302 1.00 0.00 O ATOM 38 CB HIS A 3 -2.628 2.149 0.187 1.00 0.00 C ATOM 39 CG HIS A 3 -3.610 1.837 1.276 1.00 0.00 C ATOM 40 ND1 HIS A 3 -3.244 1.254 2.472 1.00 0.00 N ATOM 41 CD2 HIS A 3 -4.948 2.028 1.350 1.00 0.00 C ATOM 42 CE1 HIS A 3 -4.310 1.103 3.232 1.00 0.00 C ATOM 43 NE2 HIS A 3 -5.355 1.563 2.577 1.00 0.00 N ATOM 0 H HIS A 3 -1.450 0.903 -1.815 1.00 0.00 H new ATOM 0 HA HIS A 3 -4.229 1.657 -1.154 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.742 1.528 0.322 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.308 3.186 0.286 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -2.295 0.982 2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -5.577 2.464 0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.324 0.675 4.223 1.00 0.00 H new ATOM 52 N LEU A 4 -4.185 3.764 -2.452 1.00 0.00 N ATOM 53 CA LEU A 4 -4.189 5.035 -3.162 1.00 0.00 C ATOM 54 C LEU A 4 -5.292 5.937 -2.625 1.00 0.00 C ATOM 55 O LEU A 4 -6.322 5.458 -2.152 1.00 0.00 O ATOM 56 CB LEU A 4 -4.350 4.828 -4.675 1.00 0.00 C ATOM 57 CG LEU A 4 -5.440 3.845 -5.102 1.00 0.00 C ATOM 58 CD1 LEU A 4 -6.201 4.397 -6.295 1.00 0.00 C ATOM 59 CD2 LEU A 4 -4.833 2.495 -5.445 1.00 0.00 C ATOM 0 H LEU A 4 -5.108 3.353 -2.311 1.00 0.00 H new ATOM 0 HA LEU A 4 -3.227 5.519 -2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.559 5.794 -5.134 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.398 4.483 -5.078 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.134 3.711 -4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.975 3.689 -6.592 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.662 5.347 -6.025 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.513 4.551 -7.126 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.623 1.807 -5.747 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.122 2.613 -6.263 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.318 2.095 -4.572 1.00 0.00 H new ATOM 71 N LYS A 5 -5.058 7.238 -2.682 1.00 0.00 N ATOM 72 CA LYS A 5 -6.013 8.213 -2.182 1.00 0.00 C ATOM 73 C LYS A 5 -6.910 8.705 -3.311 1.00 0.00 C ATOM 74 O LYS A 5 -6.440 8.961 -4.423 1.00 0.00 O ATOM 75 CB LYS A 5 -5.277 9.396 -1.547 1.00 0.00 C ATOM 76 CG LYS A 5 -6.124 10.192 -0.567 1.00 0.00 C ATOM 77 CD LYS A 5 -6.389 11.601 -1.073 1.00 0.00 C ATOM 78 CE LYS A 5 -5.175 12.495 -0.889 1.00 0.00 C ATOM 79 NZ LYS A 5 -5.352 13.448 0.236 1.00 0.00 N ATOM 0 H LYS A 5 -4.208 7.645 -3.073 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.633 7.733 -1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.392 9.026 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.930 10.062 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.072 9.679 -0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.618 10.240 0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.659 11.565 -2.128 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.240 12.026 -0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.295 11.878 -0.707 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.991 13.050 -1.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.501 14.039 0.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.177 14.054 0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.502 12.919 1.119 1.00 0.00 H new ATOM 93 N ILE A 6 -8.195 8.830 -3.024 1.00 0.00 N ATOM 94 CA ILE A 6 -9.156 9.314 -4.002 1.00 0.00 C ATOM 95 C ILE A 6 -9.379 10.810 -3.813 1.00 0.00 C ATOM 96 O ILE A 6 -9.420 11.300 -2.682 1.00 0.00 O ATOM 97 CB ILE A 6 -10.504 8.564 -3.888 1.00 0.00 C ATOM 98 CG1 ILE A 6 -10.279 7.048 -3.935 1.00 0.00 C ATOM 99 CG2 ILE A 6 -11.463 8.997 -4.990 1.00 0.00 C ATOM 100 CD1 ILE A 6 -9.650 6.559 -5.225 1.00 0.00 C ATOM 0 H ILE A 6 -8.599 8.601 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.749 9.127 -4.996 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.955 8.819 -2.929 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.641 6.759 -3.099 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.235 6.544 -3.795 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.403 8.455 -4.888 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.650 10.068 -4.909 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.022 8.778 -5.963 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.523 5.477 -5.181 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.296 6.815 -6.065 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.678 7.033 -5.358 1.00 0.00 H new ATOM 112 N THR A 7 -9.517 11.533 -4.916 1.00 0.00 N ATOM 113 CA THR A 7 -9.658 12.970 -4.875 1.00 0.00 C ATOM 114 C THR A 7 -10.666 13.427 -5.918 1.00 0.00 C ATOM 115 O THR A 7 -10.701 12.915 -7.038 1.00 0.00 O ATOM 116 CB THR A 7 -8.302 13.662 -5.123 1.00 0.00 C ATOM 117 OG1 THR A 7 -7.343 12.699 -5.596 1.00 0.00 O ATOM 118 CG2 THR A 7 -7.790 14.316 -3.847 1.00 0.00 C ATOM 0 H THR A 7 -9.534 11.137 -5.856 1.00 0.00 H new ATOM 0 HA THR A 7 -10.014 13.248 -3.883 1.00 0.00 H new ATOM 0 HB THR A 7 -8.441 14.437 -5.877 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.484 13.143 -5.754 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.833 14.798 -4.044 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.509 15.062 -3.507 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.662 13.557 -3.075 1.00 0.00 H new ATOM 126 N GLY A 8 -11.517 14.353 -5.530 1.00 0.00 N ATOM 127 CA GLY A 8 -12.499 14.880 -6.446 1.00 0.00 C ATOM 128 C GLY A 8 -13.900 14.472 -6.059 1.00 0.00 C ATOM 129 O GLY A 8 -14.808 15.302 -5.989 1.00 0.00 O ATOM 0 H GLY A 8 -11.547 14.753 -4.592 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.430 15.968 -6.468 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.283 14.527 -7.454 1.00 0.00 H new ATOM 133 N MET A 9 -14.062 13.189 -5.791 1.00 0.00 N ATOM 134 CA MET A 9 -15.344 12.632 -5.391 1.00 0.00 C ATOM 135 C MET A 9 -15.107 11.350 -4.606 1.00 0.00 C ATOM 136 O MET A 9 -14.899 10.286 -5.186 1.00 0.00 O ATOM 137 CB MET A 9 -16.216 12.355 -6.621 1.00 0.00 C ATOM 138 CG MET A 9 -17.650 12.827 -6.465 1.00 0.00 C ATOM 139 SD MET A 9 -17.993 14.344 -7.372 1.00 0.00 S ATOM 140 CE MET A 9 -18.118 13.712 -9.042 1.00 0.00 C ATOM 0 H MET A 9 -13.309 12.503 -5.844 1.00 0.00 H new ATOM 0 HA MET A 9 -15.870 13.350 -4.761 1.00 0.00 H new ATOM 0 HB2 MET A 9 -15.773 12.845 -7.488 1.00 0.00 H new ATOM 0 HB3 MET A 9 -16.214 11.284 -6.824 1.00 0.00 H new ATOM 0 HG2 MET A 9 -18.324 12.043 -6.810 1.00 0.00 H new ATOM 0 HG3 MET A 9 -17.861 12.987 -5.408 1.00 0.00 H new ATOM 0 HE1 MET A 9 -18.329 14.533 -9.727 1.00 0.00 H new ATOM 0 HE2 MET A 9 -17.178 13.238 -9.323 1.00 0.00 H new ATOM 0 HE3 MET A 9 -18.924 12.980 -9.095 1.00 0.00 H new ATOM 150 N THR A 10 -15.128 11.460 -3.288 1.00 0.00 N ATOM 151 CA THR A 10 -14.709 10.365 -2.423 1.00 0.00 C ATOM 152 C THR A 10 -15.884 9.533 -1.895 1.00 0.00 C ATOM 153 O THR A 10 -15.677 8.440 -1.377 1.00 0.00 O ATOM 154 CB THR A 10 -13.897 10.911 -1.234 1.00 0.00 C ATOM 155 OG1 THR A 10 -13.657 12.318 -1.410 1.00 0.00 O ATOM 156 CG2 THR A 10 -12.570 10.183 -1.108 1.00 0.00 C ATOM 0 H THR A 10 -15.431 12.298 -2.791 1.00 0.00 H new ATOM 0 HA THR A 10 -14.093 9.706 -3.035 1.00 0.00 H new ATOM 0 HB THR A 10 -14.473 10.749 -0.323 1.00 0.00 H new ATOM 0 HG1 THR A 10 -13.142 12.660 -0.650 1.00 0.00 H new ATOM 0 HG21 THR A 10 -12.013 10.585 -0.262 1.00 0.00 H new ATOM 0 HG22 THR A 10 -12.752 9.120 -0.951 1.00 0.00 H new ATOM 0 HG23 THR A 10 -11.991 10.321 -2.021 1.00 0.00 H new ATOM 164 N CYS A 11 -17.102 10.059 -2.013 1.00 0.00 N ATOM 165 CA CYS A 11 -18.305 9.375 -1.513 1.00 0.00 C ATOM 166 C CYS A 11 -18.474 7.963 -2.090 1.00 0.00 C ATOM 167 O CYS A 11 -17.967 7.654 -3.170 1.00 0.00 O ATOM 168 CB CYS A 11 -19.543 10.217 -1.809 1.00 0.00 C ATOM 169 SG CYS A 11 -19.173 11.904 -2.341 1.00 0.00 S ATOM 0 H CYS A 11 -17.288 10.961 -2.452 1.00 0.00 H new ATOM 0 HA CYS A 11 -18.182 9.261 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -20.129 9.723 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -20.165 10.257 -0.915 1.00 0.00 H new ATOM 174 N ASP A 12 -19.241 7.144 -1.364 1.00 0.00 N ATOM 175 CA ASP A 12 -19.369 5.700 -1.615 1.00 0.00 C ATOM 176 C ASP A 12 -19.634 5.356 -3.080 1.00 0.00 C ATOM 177 O ASP A 12 -18.960 4.498 -3.640 1.00 0.00 O ATOM 178 CB ASP A 12 -20.487 5.125 -0.740 1.00 0.00 C ATOM 179 CG ASP A 12 -20.873 3.703 -1.114 1.00 0.00 C ATOM 180 OD1 ASP A 12 -20.186 2.758 -0.673 1.00 0.00 O ATOM 181 OD2 ASP A 12 -21.883 3.523 -1.827 1.00 0.00 O ATOM 0 H ASP A 12 -19.799 7.467 -0.574 1.00 0.00 H new ATOM 0 HA ASP A 12 -18.409 5.252 -1.360 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -20.170 5.146 0.303 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -21.366 5.765 -0.818 1.00 0.00 H new ATOM 186 N SER A 13 -20.609 6.018 -3.691 1.00 0.00 N ATOM 187 CA SER A 13 -20.998 5.727 -5.070 1.00 0.00 C ATOM 188 C SER A 13 -19.809 5.828 -6.026 1.00 0.00 C ATOM 189 O SER A 13 -19.561 4.929 -6.835 1.00 0.00 O ATOM 190 CB SER A 13 -22.103 6.693 -5.495 1.00 0.00 C ATOM 191 OG SER A 13 -22.528 7.478 -4.391 1.00 0.00 O ATOM 0 H SER A 13 -21.149 6.764 -3.252 1.00 0.00 H new ATOM 0 HA SER A 13 -21.364 4.701 -5.115 1.00 0.00 H new ATOM 0 HB2 SER A 13 -21.740 7.342 -6.292 1.00 0.00 H new ATOM 0 HB3 SER A 13 -22.948 6.134 -5.898 1.00 0.00 H new ATOM 0 HG SER A 13 -23.235 8.093 -4.679 1.00 0.00 H new ATOM 197 N CYS A 14 -19.069 6.919 -5.920 1.00 0.00 N ATOM 198 CA CYS A 14 -17.900 7.132 -6.752 1.00 0.00 C ATOM 199 C CYS A 14 -16.756 6.231 -6.300 1.00 0.00 C ATOM 200 O CYS A 14 -16.047 5.650 -7.125 1.00 0.00 O ATOM 201 CB CYS A 14 -17.502 8.602 -6.696 1.00 0.00 C ATOM 202 SG CYS A 14 -18.913 9.702 -6.430 1.00 0.00 S ATOM 0 H CYS A 14 -19.260 7.674 -5.261 1.00 0.00 H new ATOM 0 HA CYS A 14 -18.134 6.874 -7.785 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -16.778 8.747 -5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -17.005 8.875 -7.627 1.00 0.00 H new ATOM 207 N ALA A 15 -16.605 6.089 -4.985 1.00 0.00 N ATOM 208 CA ALA A 15 -15.612 5.189 -4.404 1.00 0.00 C ATOM 209 C ALA A 15 -16.069 3.733 -4.504 1.00 0.00 C ATOM 210 O ALA A 15 -15.910 2.944 -3.572 1.00 0.00 O ATOM 211 CB ALA A 15 -15.344 5.568 -2.958 1.00 0.00 C ATOM 0 H ALA A 15 -17.164 6.592 -4.296 1.00 0.00 H new ATOM 0 HA ALA A 15 -14.685 5.289 -4.969 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -14.602 4.890 -2.536 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.968 6.590 -2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -16.269 5.496 -2.386 1.00 0.00 H new ATOM 217 N ALA A 16 -16.607 3.388 -5.661 1.00 0.00 N ATOM 218 CA ALA A 16 -17.132 2.060 -5.928 1.00 0.00 C ATOM 219 C ALA A 16 -17.237 1.865 -7.427 1.00 0.00 C ATOM 220 O ALA A 16 -17.040 0.766 -7.934 1.00 0.00 O ATOM 221 CB ALA A 16 -18.491 1.865 -5.274 1.00 0.00 C ATOM 0 H ALA A 16 -16.693 4.029 -6.450 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.454 1.319 -5.505 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.859 0.862 -5.491 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.397 1.991 -4.195 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -19.192 2.601 -5.666 1.00 0.00 H new ATOM 227 N HIS A 17 -17.533 2.949 -8.142 1.00 0.00 N ATOM 228 CA HIS A 17 -17.416 2.945 -9.594 1.00 0.00 C ATOM 229 C HIS A 17 -15.950 2.790 -9.976 1.00 0.00 C ATOM 230 O HIS A 17 -15.613 2.170 -10.988 1.00 0.00 O ATOM 231 CB HIS A 17 -17.991 4.225 -10.200 1.00 0.00 C ATOM 232 CG HIS A 17 -18.900 3.964 -11.358 1.00 0.00 C ATOM 233 ND1 HIS A 17 -19.892 4.830 -11.750 1.00 0.00 N ATOM 234 CD2 HIS A 17 -18.974 2.908 -12.198 1.00 0.00 C ATOM 235 CE1 HIS A 17 -20.540 4.316 -12.777 1.00 0.00 C ATOM 236 NE2 HIS A 17 -20.005 3.147 -13.071 1.00 0.00 N ATOM 0 H HIS A 17 -17.852 3.831 -7.742 1.00 0.00 H new ATOM 0 HA HIS A 17 -17.990 2.107 -9.990 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -18.538 4.771 -9.431 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -17.172 4.867 -10.525 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -18.338 2.035 -12.185 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -21.371 4.776 -13.292 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -20.307 2.525 -13.821 1.00 0.00 H new ATOM 245 N VAL A 18 -15.084 3.356 -9.143 1.00 0.00 N ATOM 246 CA VAL A 18 -13.647 3.165 -9.274 1.00 0.00 C ATOM 247 C VAL A 18 -13.309 1.690 -9.082 1.00 0.00 C ATOM 248 O VAL A 18 -12.516 1.117 -9.827 1.00 0.00 O ATOM 249 CB VAL A 18 -12.874 4.017 -8.239 1.00 0.00 C ATOM 250 CG1 VAL A 18 -11.399 3.644 -8.200 1.00 0.00 C ATOM 251 CG2 VAL A 18 -13.041 5.500 -8.537 1.00 0.00 C ATOM 0 H VAL A 18 -15.357 3.955 -8.364 1.00 0.00 H new ATOM 0 HA VAL A 18 -13.347 3.486 -10.271 1.00 0.00 H new ATOM 0 HB VAL A 18 -13.296 3.807 -7.256 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.887 4.262 -7.463 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -11.296 2.594 -7.927 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.956 3.809 -9.182 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.491 6.084 -7.799 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.654 5.717 -9.533 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -14.098 5.763 -8.493 1.00 0.00 H new ATOM 261 N LYS A 19 -13.948 1.078 -8.089 1.00 0.00 N ATOM 262 CA LYS A 19 -13.781 -0.344 -7.825 1.00 0.00 C ATOM 263 C LYS A 19 -14.292 -1.159 -9.009 1.00 0.00 C ATOM 264 O LYS A 19 -13.693 -2.158 -9.384 1.00 0.00 O ATOM 265 CB LYS A 19 -14.524 -0.738 -6.539 1.00 0.00 C ATOM 266 CG LYS A 19 -14.598 -2.231 -6.300 1.00 0.00 C ATOM 267 CD LYS A 19 -15.563 -2.572 -5.173 1.00 0.00 C ATOM 268 CE LYS A 19 -16.979 -2.762 -5.688 1.00 0.00 C ATOM 269 NZ LYS A 19 -17.288 -4.193 -5.941 1.00 0.00 N ATOM 0 H LYS A 19 -14.589 1.550 -7.452 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.721 -0.555 -7.688 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.030 -0.269 -5.688 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.537 -0.337 -6.580 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -14.915 -2.731 -7.215 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.606 -2.611 -6.057 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.232 -3.482 -4.673 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.550 -1.776 -4.428 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.686 -2.360 -4.962 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.110 -2.194 -6.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.239 -4.275 -6.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.588 -4.588 -6.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.254 -4.719 -5.045 1.00 0.00 H new ATOM 283 N GLU A 20 -15.395 -0.709 -9.600 1.00 0.00 N ATOM 284 CA GLU A 20 -15.949 -1.344 -10.793 1.00 0.00 C ATOM 285 C GLU A 20 -14.936 -1.312 -11.933 1.00 0.00 C ATOM 286 O GLU A 20 -14.678 -2.329 -12.584 1.00 0.00 O ATOM 287 CB GLU A 20 -17.231 -0.626 -11.219 1.00 0.00 C ATOM 288 CG GLU A 20 -18.388 -1.562 -11.523 1.00 0.00 C ATOM 289 CD GLU A 20 -19.712 -0.832 -11.648 1.00 0.00 C ATOM 290 OE1 GLU A 20 -19.851 0.254 -11.060 1.00 0.00 O ATOM 291 OE2 GLU A 20 -20.622 -1.351 -12.336 1.00 0.00 O ATOM 0 H GLU A 20 -15.926 0.097 -9.270 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.180 -2.383 -10.558 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -17.531 0.062 -10.428 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.022 -0.023 -12.103 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.183 -2.097 -12.450 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.463 -2.310 -10.733 1.00 0.00 H new ATOM 298 N ALA A 21 -14.357 -0.138 -12.163 1.00 0.00 N ATOM 299 CA ALA A 21 -13.337 0.021 -13.189 1.00 0.00 C ATOM 300 C ALA A 21 -12.130 -0.867 -12.898 1.00 0.00 C ATOM 301 O ALA A 21 -11.570 -1.485 -13.803 1.00 0.00 O ATOM 302 CB ALA A 21 -12.909 1.474 -13.290 1.00 0.00 C ATOM 0 H ALA A 21 -14.578 0.716 -11.652 1.00 0.00 H new ATOM 0 HA ALA A 21 -13.765 -0.285 -14.143 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.146 1.576 -14.062 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -13.770 2.090 -13.548 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.503 1.801 -12.333 1.00 0.00 H new ATOM 308 N LEU A 22 -11.729 -0.920 -11.637 1.00 0.00 N ATOM 309 CA LEU A 22 -10.627 -1.778 -11.222 1.00 0.00 C ATOM 310 C LEU A 22 -10.994 -3.251 -11.382 1.00 0.00 C ATOM 311 O LEU A 22 -10.150 -4.074 -11.727 1.00 0.00 O ATOM 312 CB LEU A 22 -10.227 -1.482 -9.775 1.00 0.00 C ATOM 313 CG LEU A 22 -8.915 -0.707 -9.615 1.00 0.00 C ATOM 314 CD1 LEU A 22 -7.844 -1.260 -10.547 1.00 0.00 C ATOM 315 CD2 LEU A 22 -9.134 0.777 -9.875 1.00 0.00 C ATOM 0 H LEU A 22 -12.150 -0.379 -10.882 1.00 0.00 H new ATOM 0 HA LEU A 22 -9.774 -1.566 -11.867 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.028 -0.914 -9.301 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.143 -2.426 -9.236 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.571 -0.830 -8.588 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.921 -0.695 -10.417 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.663 -2.309 -10.312 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.180 -1.172 -11.580 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.191 1.310 -9.756 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.505 0.918 -10.890 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.863 1.167 -9.165 1.00 0.00 H new ATOM 327 N GLU A 23 -12.259 -3.571 -11.138 1.00 0.00 N ATOM 328 CA GLU A 23 -12.762 -4.928 -11.313 1.00 0.00 C ATOM 329 C GLU A 23 -12.820 -5.286 -12.791 1.00 0.00 C ATOM 330 O GLU A 23 -12.817 -6.461 -13.162 1.00 0.00 O ATOM 331 CB GLU A 23 -14.151 -5.064 -10.693 1.00 0.00 C ATOM 332 CG GLU A 23 -14.133 -5.529 -9.247 1.00 0.00 C ATOM 333 CD GLU A 23 -15.496 -5.967 -8.766 1.00 0.00 C ATOM 334 OE1 GLU A 23 -15.981 -7.018 -9.218 1.00 0.00 O ATOM 335 OE2 GLU A 23 -16.096 -5.257 -7.935 1.00 0.00 O ATOM 0 H GLU A 23 -12.960 -2.904 -10.816 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.081 -5.614 -10.810 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.660 -4.102 -10.749 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -14.735 -5.769 -11.284 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.431 -6.356 -9.143 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -13.769 -4.721 -8.613 1.00 0.00 H new ATOM 342 N LYS A 24 -12.878 -4.260 -13.633 1.00 0.00 N ATOM 343 CA LYS A 24 -12.825 -4.450 -15.074 1.00 0.00 C ATOM 344 C LYS A 24 -11.405 -4.819 -15.499 1.00 0.00 C ATOM 345 O LYS A 24 -11.190 -5.358 -16.585 1.00 0.00 O ATOM 346 CB LYS A 24 -13.283 -3.181 -15.800 1.00 0.00 C ATOM 347 CG LYS A 24 -13.961 -3.450 -17.134 1.00 0.00 C ATOM 348 CD LYS A 24 -13.019 -3.189 -18.301 1.00 0.00 C ATOM 349 CE LYS A 24 -13.198 -4.215 -19.408 1.00 0.00 C ATOM 350 NZ LYS A 24 -12.855 -5.590 -18.957 1.00 0.00 N ATOM 0 H LYS A 24 -12.962 -3.287 -13.339 1.00 0.00 H new ATOM 0 HA LYS A 24 -13.499 -5.263 -15.345 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.972 -2.634 -15.156 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.420 -2.536 -15.965 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.305 -4.484 -17.167 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -14.844 -2.817 -17.229 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.199 -2.190 -18.698 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.988 -3.210 -17.948 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.231 -4.195 -19.756 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.570 -3.945 -20.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.329 -6.080 -19.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.268 -5.538 -18.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.728 -6.114 -18.747 1.00 0.00 H new ATOM 364 N VAL A 25 -10.440 -4.528 -14.634 1.00 0.00 N ATOM 365 CA VAL A 25 -9.059 -4.917 -14.869 1.00 0.00 C ATOM 366 C VAL A 25 -8.856 -6.359 -14.414 1.00 0.00 C ATOM 367 O VAL A 25 -9.110 -6.693 -13.257 1.00 0.00 O ATOM 368 CB VAL A 25 -8.073 -3.994 -14.114 1.00 0.00 C ATOM 369 CG1 VAL A 25 -6.628 -4.374 -14.407 1.00 0.00 C ATOM 370 CG2 VAL A 25 -8.323 -2.536 -14.469 1.00 0.00 C ATOM 0 H VAL A 25 -10.592 -4.022 -13.761 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.857 -4.826 -15.936 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.245 -4.125 -13.046 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.959 -3.708 -13.862 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -6.451 -5.402 -14.092 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.438 -4.284 -15.477 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.619 -1.904 -13.928 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.187 -2.394 -15.541 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.342 -2.264 -14.193 1.00 0.00 H new ATOM 380 N PRO A 26 -8.392 -7.237 -15.314 1.00 0.00 N ATOM 381 CA PRO A 26 -8.239 -8.662 -15.015 1.00 0.00 C ATOM 382 C PRO A 26 -6.967 -8.977 -14.229 1.00 0.00 C ATOM 383 O PRO A 26 -6.258 -9.938 -14.526 1.00 0.00 O ATOM 384 CB PRO A 26 -8.191 -9.294 -16.404 1.00 0.00 C ATOM 385 CG PRO A 26 -7.576 -8.247 -17.270 1.00 0.00 C ATOM 386 CD PRO A 26 -7.994 -6.917 -16.697 1.00 0.00 C ATOM 0 HA PRO A 26 -9.043 -9.036 -14.380 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -7.597 -10.208 -16.404 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -9.188 -9.562 -16.753 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.490 -8.341 -17.280 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.914 -8.349 -18.301 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.176 -6.197 -16.721 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.819 -6.481 -17.260 1.00 0.00 H new ATOM 394 N GLY A 27 -6.698 -8.164 -13.227 1.00 0.00 N ATOM 395 CA GLY A 27 -5.588 -8.409 -12.332 1.00 0.00 C ATOM 396 C GLY A 27 -5.971 -8.050 -10.921 1.00 0.00 C ATOM 397 O GLY A 27 -5.122 -7.824 -10.061 1.00 0.00 O ATOM 0 H GLY A 27 -7.236 -7.325 -13.013 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.295 -9.458 -12.382 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.724 -7.822 -12.643 1.00 0.00 H new ATOM 401 N VAL A 28 -7.274 -8.000 -10.698 1.00 0.00 N ATOM 402 CA VAL A 28 -7.832 -7.564 -9.434 1.00 0.00 C ATOM 403 C VAL A 28 -8.132 -8.752 -8.521 1.00 0.00 C ATOM 404 O VAL A 28 -8.298 -9.882 -8.985 1.00 0.00 O ATOM 405 CB VAL A 28 -9.115 -6.728 -9.679 1.00 0.00 C ATOM 406 CG1 VAL A 28 -10.382 -7.566 -9.537 1.00 0.00 C ATOM 407 CG2 VAL A 28 -9.157 -5.527 -8.747 1.00 0.00 C ATOM 0 H VAL A 28 -7.974 -8.262 -11.392 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.093 -6.939 -8.933 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.078 -6.372 -10.709 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -11.255 -6.939 -9.717 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -10.364 -8.379 -10.262 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.434 -7.979 -8.530 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -10.064 -4.953 -8.934 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.151 -5.869 -7.712 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -8.286 -4.897 -8.926 1.00 0.00 H new ATOM 417 N GLN A 29 -8.172 -8.491 -7.223 1.00 0.00 N ATOM 418 CA GLN A 29 -8.569 -9.495 -6.243 1.00 0.00 C ATOM 419 C GLN A 29 -9.551 -8.875 -5.256 1.00 0.00 C ATOM 420 O GLN A 29 -10.567 -9.476 -4.910 1.00 0.00 O ATOM 421 CB GLN A 29 -7.349 -10.042 -5.494 1.00 0.00 C ATOM 422 CG GLN A 29 -6.453 -10.937 -6.340 1.00 0.00 C ATOM 423 CD GLN A 29 -5.747 -11.995 -5.516 1.00 0.00 C ATOM 424 OE1 GLN A 29 -4.519 -12.092 -5.525 1.00 0.00 O ATOM 425 NE2 GLN A 29 -6.517 -12.802 -4.808 1.00 0.00 N ATOM 0 H GLN A 29 -7.933 -7.585 -6.820 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.046 -10.325 -6.765 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.760 -9.205 -5.120 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.691 -10.605 -4.625 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -7.052 -11.421 -7.111 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.711 -10.324 -6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.530 -12.688 -4.828 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.098 -13.539 -4.241 1.00 0.00 H new ATOM 434 N SER A 30 -9.241 -7.657 -4.825 1.00 0.00 N ATOM 435 CA SER A 30 -10.104 -6.904 -3.925 1.00 0.00 C ATOM 436 C SER A 30 -9.871 -5.409 -4.123 1.00 0.00 C ATOM 437 O SER A 30 -8.806 -5.002 -4.588 1.00 0.00 O ATOM 438 CB SER A 30 -9.825 -7.293 -2.468 1.00 0.00 C ATOM 439 OG SER A 30 -10.406 -8.547 -2.151 1.00 0.00 O ATOM 0 H SER A 30 -8.387 -7.166 -5.089 1.00 0.00 H new ATOM 0 HA SER A 30 -11.144 -7.139 -4.152 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.749 -7.335 -2.300 1.00 0.00 H new ATOM 0 HB3 SER A 30 -10.222 -6.527 -1.802 1.00 0.00 H new ATOM 0 HG SER A 30 -10.689 -8.994 -2.976 1.00 0.00 H new ATOM 445 N ALA A 31 -10.867 -4.599 -3.790 1.00 0.00 N ATOM 446 CA ALA A 31 -10.763 -3.154 -3.946 1.00 0.00 C ATOM 447 C ALA A 31 -11.655 -2.438 -2.938 1.00 0.00 C ATOM 448 O ALA A 31 -12.777 -2.046 -3.251 1.00 0.00 O ATOM 449 CB ALA A 31 -11.128 -2.745 -5.368 1.00 0.00 C ATOM 0 H ALA A 31 -11.758 -4.919 -3.409 1.00 0.00 H new ATOM 0 HA ALA A 31 -9.730 -2.862 -3.756 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -11.045 -1.663 -5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -10.449 -3.227 -6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.151 -3.052 -5.584 1.00 0.00 H new ATOM 455 N LEU A 32 -11.150 -2.268 -1.726 1.00 0.00 N ATOM 456 CA LEU A 32 -11.926 -1.664 -0.655 1.00 0.00 C ATOM 457 C LEU A 32 -11.714 -0.152 -0.608 1.00 0.00 C ATOM 458 O LEU A 32 -10.965 0.362 0.225 1.00 0.00 O ATOM 459 CB LEU A 32 -11.550 -2.294 0.688 1.00 0.00 C ATOM 460 CG LEU A 32 -12.621 -2.191 1.773 1.00 0.00 C ATOM 461 CD1 LEU A 32 -13.330 -3.524 1.953 1.00 0.00 C ATOM 462 CD2 LEU A 32 -12.000 -1.734 3.083 1.00 0.00 C ATOM 0 H LEU A 32 -10.204 -2.541 -1.459 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.982 -1.851 -0.852 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.319 -3.347 0.526 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.639 -1.820 1.052 1.00 0.00 H new ATOM 0 HG LEU A 32 -13.360 -1.452 1.463 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -14.089 -3.430 2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.804 -3.813 1.015 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.606 -4.285 2.243 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.774 -1.665 3.848 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -11.243 -2.453 3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.538 -0.757 2.945 1.00 0.00 H new ATOM 474 N VAL A 33 -12.365 0.557 -1.514 1.00 0.00 N ATOM 475 CA VAL A 33 -12.313 2.011 -1.523 1.00 0.00 C ATOM 476 C VAL A 33 -13.285 2.574 -0.490 1.00 0.00 C ATOM 477 O VAL A 33 -14.497 2.475 -0.652 1.00 0.00 O ATOM 478 CB VAL A 33 -12.650 2.589 -2.909 1.00 0.00 C ATOM 479 CG1 VAL A 33 -12.083 3.991 -3.057 1.00 0.00 C ATOM 480 CG2 VAL A 33 -12.133 1.684 -4.019 1.00 0.00 C ATOM 0 H VAL A 33 -12.937 0.150 -2.254 1.00 0.00 H new ATOM 0 HA VAL A 33 -11.293 2.303 -1.274 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.735 2.644 -2.995 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -12.332 4.382 -4.044 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -12.510 4.639 -2.292 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -11.000 3.959 -2.942 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.385 2.116 -4.988 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.051 1.587 -3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -12.593 0.700 -3.930 1.00 0.00 H new ATOM 490 N SER A 34 -12.747 3.147 0.578 1.00 0.00 N ATOM 491 CA SER A 34 -13.572 3.634 1.674 1.00 0.00 C ATOM 492 C SER A 34 -13.742 5.150 1.619 1.00 0.00 C ATOM 493 O SER A 34 -12.760 5.899 1.642 1.00 0.00 O ATOM 494 CB SER A 34 -12.957 3.225 3.009 1.00 0.00 C ATOM 495 OG SER A 34 -11.703 2.583 2.820 1.00 0.00 O ATOM 0 H SER A 34 -11.745 3.286 0.708 1.00 0.00 H new ATOM 0 HA SER A 34 -14.560 3.185 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.827 4.106 3.638 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.636 2.555 3.536 1.00 0.00 H new ATOM 0 HG SER A 34 -11.329 2.333 3.691 1.00 0.00 H new ATOM 501 N TYR A 35 -14.996 5.585 1.560 1.00 0.00 N ATOM 502 CA TYR A 35 -15.338 7.005 1.554 1.00 0.00 C ATOM 503 C TYR A 35 -15.031 7.684 2.903 1.00 0.00 C ATOM 504 O TYR A 35 -14.485 8.787 2.911 1.00 0.00 O ATOM 505 CB TYR A 35 -16.808 7.206 1.117 1.00 0.00 C ATOM 506 CG TYR A 35 -17.693 7.977 2.079 1.00 0.00 C ATOM 507 CD1 TYR A 35 -17.593 9.360 2.186 1.00 0.00 C ATOM 508 CD2 TYR A 35 -18.612 7.324 2.891 1.00 0.00 C ATOM 509 CE1 TYR A 35 -18.384 10.066 3.070 1.00 0.00 C ATOM 510 CE2 TYR A 35 -19.409 8.024 3.775 1.00 0.00 C ATOM 511 CZ TYR A 35 -19.342 9.386 3.821 1.00 0.00 C ATOM 512 OH TYR A 35 -20.082 10.094 4.747 1.00 0.00 O ATOM 0 H TYR A 35 -15.804 4.965 1.515 1.00 0.00 H new ATOM 0 HA TYR A 35 -14.702 7.499 0.820 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -16.813 7.723 0.158 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -17.254 6.225 0.952 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -16.885 9.891 1.567 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -18.705 6.250 2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -18.262 11.134 3.179 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -20.085 7.494 4.430 1.00 0.00 H new ATOM 0 HH TYR A 35 -20.711 9.490 5.194 1.00 0.00 H new ATOM 522 N PRO A 36 -15.355 7.059 4.069 1.00 0.00 N ATOM 523 CA PRO A 36 -15.102 7.671 5.387 1.00 0.00 C ATOM 524 C PRO A 36 -13.613 7.777 5.722 1.00 0.00 C ATOM 525 O PRO A 36 -13.241 8.101 6.847 1.00 0.00 O ATOM 526 CB PRO A 36 -15.795 6.725 6.380 1.00 0.00 C ATOM 527 CG PRO A 36 -16.670 5.850 5.550 1.00 0.00 C ATOM 528 CD PRO A 36 -15.993 5.740 4.220 1.00 0.00 C ATOM 0 HA PRO A 36 -15.475 8.695 5.417 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -15.065 6.136 6.936 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -16.379 7.283 7.112 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -16.791 4.869 6.010 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -17.667 6.279 5.447 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.261 4.932 4.204 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -16.705 5.541 3.419 1.00 0.00 H new ATOM 536 N LYS A 37 -12.770 7.491 4.743 1.00 0.00 N ATOM 537 CA LYS A 37 -11.330 7.597 4.913 1.00 0.00 C ATOM 538 C LYS A 37 -10.698 8.244 3.682 1.00 0.00 C ATOM 539 O LYS A 37 -9.724 8.989 3.787 1.00 0.00 O ATOM 540 CB LYS A 37 -10.720 6.212 5.157 1.00 0.00 C ATOM 541 CG LYS A 37 -9.621 6.201 6.213 1.00 0.00 C ATOM 542 CD LYS A 37 -10.132 6.676 7.564 1.00 0.00 C ATOM 543 CE LYS A 37 -9.916 5.634 8.648 1.00 0.00 C ATOM 544 NZ LYS A 37 -11.101 5.510 9.538 1.00 0.00 N ATOM 0 H LYS A 37 -13.061 7.181 3.816 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.127 8.225 5.780 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.510 5.526 5.461 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.313 5.834 4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.220 5.192 6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.800 6.840 5.890 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.623 7.599 7.841 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.194 6.908 7.490 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.704 4.669 8.188 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.042 5.902 9.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.915 4.790 10.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.288 6.424 9.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.930 5.229 8.976 1.00 0.00 H new ATOM 558 N GLY A 38 -11.270 7.963 2.518 1.00 0.00 N ATOM 559 CA GLY A 38 -10.737 8.494 1.281 1.00 0.00 C ATOM 560 C GLY A 38 -9.628 7.621 0.737 1.00 0.00 C ATOM 561 O GLY A 38 -8.828 8.053 -0.094 1.00 0.00 O ATOM 0 H GLY A 38 -12.096 7.375 2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.535 8.572 0.543 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.359 9.502 1.449 1.00 0.00 H new ATOM 565 N THR A 39 -9.592 6.381 1.201 1.00 0.00 N ATOM 566 CA THR A 39 -8.508 5.478 0.867 1.00 0.00 C ATOM 567 C THR A 39 -9.009 4.282 0.078 1.00 0.00 C ATOM 568 O THR A 39 -9.953 3.604 0.491 1.00 0.00 O ATOM 569 CB THR A 39 -7.799 4.972 2.136 1.00 0.00 C ATOM 570 OG1 THR A 39 -8.771 4.564 3.109 1.00 0.00 O ATOM 571 CG2 THR A 39 -6.903 6.050 2.725 1.00 0.00 C ATOM 0 H THR A 39 -10.304 5.979 1.811 1.00 0.00 H new ATOM 0 HA THR A 39 -7.803 6.042 0.256 1.00 0.00 H new ATOM 0 HB THR A 39 -7.178 4.119 1.863 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.542 4.166 2.654 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.414 5.667 3.621 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.148 6.335 1.993 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.504 6.921 2.984 1.00 0.00 H new ATOM 579 N ALA A 40 -8.384 4.029 -1.056 1.00 0.00 N ATOM 580 CA ALA A 40 -8.668 2.835 -1.824 1.00 0.00 C ATOM 581 C ALA A 40 -7.748 1.709 -1.380 1.00 0.00 C ATOM 582 O ALA A 40 -6.559 1.703 -1.704 1.00 0.00 O ATOM 583 CB ALA A 40 -8.504 3.107 -3.310 1.00 0.00 C ATOM 0 H ALA A 40 -7.675 4.637 -1.465 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.701 2.536 -1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.721 2.199 -3.872 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.193 3.895 -3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.480 3.422 -3.511 1.00 0.00 H new ATOM 589 N GLN A 41 -8.292 0.785 -0.598 1.00 0.00 N ATOM 590 CA GLN A 41 -7.541 -0.384 -0.169 1.00 0.00 C ATOM 591 C GLN A 41 -7.649 -1.468 -1.226 1.00 0.00 C ATOM 592 O GLN A 41 -8.478 -2.374 -1.128 1.00 0.00 O ATOM 593 CB GLN A 41 -8.053 -0.910 1.178 1.00 0.00 C ATOM 594 CG GLN A 41 -6.993 -1.651 1.980 1.00 0.00 C ATOM 595 CD GLN A 41 -7.310 -3.126 2.175 1.00 0.00 C ATOM 596 OE1 GLN A 41 -6.972 -3.711 3.203 1.00 0.00 O ATOM 597 NE2 GLN A 41 -7.951 -3.743 1.193 1.00 0.00 N ATOM 0 H GLN A 41 -9.250 0.824 -0.249 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.497 -0.097 -0.041 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -8.426 -0.073 1.769 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -8.897 -1.577 1.002 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -6.032 -1.556 1.474 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -6.888 -1.177 2.956 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -8.216 -3.227 0.354 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -8.179 -4.734 1.276 1.00 0.00 H new ATOM 606 N LEU A 42 -6.820 -1.363 -2.241 1.00 0.00 N ATOM 607 CA LEU A 42 -6.874 -2.282 -3.355 1.00 0.00 C ATOM 608 C LEU A 42 -5.919 -3.443 -3.153 1.00 0.00 C ATOM 609 O LEU A 42 -4.892 -3.322 -2.480 1.00 0.00 O ATOM 610 CB LEU A 42 -6.560 -1.554 -4.660 1.00 0.00 C ATOM 611 CG LEU A 42 -7.757 -1.365 -5.586 1.00 0.00 C ATOM 612 CD1 LEU A 42 -7.830 0.071 -6.075 1.00 0.00 C ATOM 613 CD2 LEU A 42 -7.677 -2.333 -6.755 1.00 0.00 C ATOM 0 H LEU A 42 -6.098 -0.647 -2.317 1.00 0.00 H new ATOM 0 HA LEU A 42 -7.885 -2.684 -3.412 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -6.142 -0.575 -4.423 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.789 -2.109 -5.194 1.00 0.00 H new ATOM 0 HG LEU A 42 -8.668 -1.578 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -8.690 0.188 -6.734 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -7.934 0.741 -5.222 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.919 0.316 -6.620 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.538 -2.187 -7.408 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.761 -2.151 -7.316 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.675 -3.357 -6.380 1.00 0.00 H new ATOM 625 N ALA A 43 -6.287 -4.573 -3.716 1.00 0.00 N ATOM 626 CA ALA A 43 -5.456 -5.754 -3.688 1.00 0.00 C ATOM 627 C ALA A 43 -5.378 -6.343 -5.082 1.00 0.00 C ATOM 628 O ALA A 43 -6.106 -7.274 -5.414 1.00 0.00 O ATOM 629 CB ALA A 43 -6.003 -6.773 -2.699 1.00 0.00 C ATOM 0 H ALA A 43 -7.173 -4.698 -4.207 1.00 0.00 H new ATOM 0 HA ALA A 43 -4.453 -5.481 -3.359 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.362 -7.655 -2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.026 -6.335 -1.701 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.013 -7.060 -2.993 1.00 0.00 H new ATOM 635 N ILE A 44 -4.541 -5.748 -5.913 1.00 0.00 N ATOM 636 CA ILE A 44 -4.301 -6.265 -7.252 1.00 0.00 C ATOM 637 C ILE A 44 -3.135 -7.243 -7.237 1.00 0.00 C ATOM 638 O ILE A 44 -2.380 -7.309 -6.263 1.00 0.00 O ATOM 639 CB ILE A 44 -4.006 -5.141 -8.271 1.00 0.00 C ATOM 640 CG1 ILE A 44 -3.092 -4.076 -7.659 1.00 0.00 C ATOM 641 CG2 ILE A 44 -5.301 -4.507 -8.755 1.00 0.00 C ATOM 642 CD1 ILE A 44 -1.709 -4.037 -8.269 1.00 0.00 C ATOM 0 H ILE A 44 -4.014 -4.905 -5.685 1.00 0.00 H new ATOM 0 HA ILE A 44 -5.214 -6.772 -7.564 1.00 0.00 H new ATOM 0 HB ILE A 44 -3.493 -5.585 -9.124 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.559 -3.098 -7.777 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.002 -4.259 -6.588 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -5.074 -3.718 -9.472 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -5.920 -5.265 -9.234 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.838 -4.083 -7.906 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -1.120 -3.258 -7.785 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.222 -5.002 -8.128 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.787 -3.823 -9.335 1.00 0.00 H new ATOM 654 N VAL A 45 -2.996 -8.005 -8.309 1.00 0.00 N ATOM 655 CA VAL A 45 -1.918 -8.969 -8.420 1.00 0.00 C ATOM 656 C VAL A 45 -0.573 -8.259 -8.634 1.00 0.00 C ATOM 657 O VAL A 45 -0.498 -7.247 -9.345 1.00 0.00 O ATOM 658 CB VAL A 45 -2.195 -9.984 -9.561 1.00 0.00 C ATOM 659 CG1 VAL A 45 -1.645 -9.507 -10.898 1.00 0.00 C ATOM 660 CG2 VAL A 45 -1.634 -11.352 -9.207 1.00 0.00 C ATOM 0 H VAL A 45 -3.619 -7.973 -9.116 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.864 -9.524 -7.483 1.00 0.00 H new ATOM 0 HB VAL A 45 -3.277 -10.064 -9.668 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.862 -10.249 -11.666 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.112 -8.559 -11.166 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -0.566 -9.371 -10.820 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.838 -12.050 -10.019 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.557 -11.276 -9.056 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -2.104 -11.712 -8.292 1.00 0.00 H new ATOM 670 N PRO A 46 0.490 -8.745 -7.965 1.00 0.00 N ATOM 671 CA PRO A 46 1.853 -8.228 -8.141 1.00 0.00 C ATOM 672 C PRO A 46 2.319 -8.338 -9.589 1.00 0.00 C ATOM 673 O PRO A 46 2.732 -9.407 -10.052 1.00 0.00 O ATOM 674 CB PRO A 46 2.701 -9.119 -7.228 1.00 0.00 C ATOM 675 CG PRO A 46 1.739 -9.658 -6.229 1.00 0.00 C ATOM 676 CD PRO A 46 0.440 -9.820 -6.960 1.00 0.00 C ATOM 0 HA PRO A 46 1.926 -7.169 -7.895 1.00 0.00 H new ATOM 0 HB2 PRO A 46 3.179 -9.921 -7.790 1.00 0.00 H new ATOM 0 HB3 PRO A 46 3.496 -8.550 -6.746 1.00 0.00 H new ATOM 0 HG2 PRO A 46 2.084 -10.611 -5.829 1.00 0.00 H new ATOM 0 HG3 PRO A 46 1.630 -8.978 -5.384 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.358 -10.803 -7.424 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.415 -9.710 -6.293 1.00 0.00 H new ATOM 684 N GLY A 47 2.245 -7.221 -10.291 1.00 0.00 N ATOM 685 CA GLY A 47 2.567 -7.188 -11.700 1.00 0.00 C ATOM 686 C GLY A 47 1.873 -6.032 -12.377 1.00 0.00 C ATOM 687 O GLY A 47 2.343 -5.505 -13.386 1.00 0.00 O ATOM 0 H GLY A 47 1.963 -6.321 -9.902 1.00 0.00 H new ATOM 0 HA2 GLY A 47 3.645 -7.098 -11.830 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.266 -8.125 -12.169 1.00 0.00 H new ATOM 691 N THR A 48 0.741 -5.648 -11.813 1.00 0.00 N ATOM 692 CA THR A 48 0.030 -4.466 -12.254 1.00 0.00 C ATOM 693 C THR A 48 0.645 -3.227 -11.619 1.00 0.00 C ATOM 694 O THR A 48 0.784 -3.148 -10.398 1.00 0.00 O ATOM 695 CB THR A 48 -1.467 -4.556 -11.901 1.00 0.00 C ATOM 696 OG1 THR A 48 -1.807 -5.916 -11.574 1.00 0.00 O ATOM 697 CG2 THR A 48 -2.327 -4.076 -13.063 1.00 0.00 C ATOM 0 H THR A 48 0.293 -6.144 -11.042 1.00 0.00 H new ATOM 0 HA THR A 48 0.117 -4.397 -13.338 1.00 0.00 H new ATOM 0 HB THR A 48 -1.659 -3.914 -11.041 1.00 0.00 H new ATOM 0 HG1 THR A 48 -2.759 -5.970 -11.348 1.00 0.00 H new ATOM 0 HG21 THR A 48 -3.380 -4.149 -12.791 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.082 -3.039 -13.293 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.135 -4.696 -13.938 1.00 0.00 H new ATOM 705 N SER A 49 1.036 -2.280 -12.452 1.00 0.00 N ATOM 706 CA SER A 49 1.708 -1.086 -11.980 1.00 0.00 C ATOM 707 C SER A 49 0.722 -0.129 -11.313 1.00 0.00 C ATOM 708 O SER A 49 -0.384 0.085 -11.812 1.00 0.00 O ATOM 709 CB SER A 49 2.424 -0.407 -13.146 1.00 0.00 C ATOM 710 OG SER A 49 2.850 -1.368 -14.100 1.00 0.00 O ATOM 0 H SER A 49 0.899 -2.316 -13.462 1.00 0.00 H new ATOM 0 HA SER A 49 2.445 -1.370 -11.229 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.756 0.313 -13.620 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.284 0.152 -12.776 1.00 0.00 H new ATOM 0 HG SER A 49 3.305 -0.915 -14.840 1.00 0.00 H new ATOM 716 N PRO A 50 1.110 0.456 -10.167 1.00 0.00 N ATOM 717 CA PRO A 50 0.248 1.365 -9.401 1.00 0.00 C ATOM 718 C PRO A 50 -0.200 2.574 -10.209 1.00 0.00 C ATOM 719 O PRO A 50 -1.303 3.090 -10.011 1.00 0.00 O ATOM 720 CB PRO A 50 1.132 1.807 -8.229 1.00 0.00 C ATOM 721 CG PRO A 50 2.175 0.748 -8.115 1.00 0.00 C ATOM 722 CD PRO A 50 2.418 0.264 -9.517 1.00 0.00 C ATOM 0 HA PRO A 50 -0.675 0.873 -9.095 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.579 2.783 -8.417 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.554 1.893 -7.309 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.089 1.145 -7.674 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.838 -0.066 -7.473 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.202 0.837 -10.011 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.728 -0.781 -9.535 1.00 0.00 H new ATOM 730 N ASP A 51 0.652 3.010 -11.127 1.00 0.00 N ATOM 731 CA ASP A 51 0.343 4.149 -11.979 1.00 0.00 C ATOM 732 C ASP A 51 -0.815 3.820 -12.905 1.00 0.00 C ATOM 733 O ASP A 51 -1.518 4.713 -13.365 1.00 0.00 O ATOM 734 CB ASP A 51 1.565 4.573 -12.801 1.00 0.00 C ATOM 735 CG ASP A 51 2.243 3.407 -13.492 1.00 0.00 C ATOM 736 OD1 ASP A 51 2.988 2.666 -12.813 1.00 0.00 O ATOM 737 OD2 ASP A 51 2.036 3.228 -14.711 1.00 0.00 O ATOM 0 H ASP A 51 1.565 2.590 -11.301 1.00 0.00 H new ATOM 0 HA ASP A 51 0.059 4.980 -11.334 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.258 5.304 -13.549 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.283 5.069 -12.147 1.00 0.00 H new ATOM 742 N ALA A 52 -1.039 2.530 -13.142 1.00 0.00 N ATOM 743 CA ALA A 52 -2.117 2.100 -14.023 1.00 0.00 C ATOM 744 C ALA A 52 -3.453 2.243 -13.314 1.00 0.00 C ATOM 745 O ALA A 52 -4.471 2.543 -13.931 1.00 0.00 O ATOM 746 CB ALA A 52 -1.910 0.663 -14.477 1.00 0.00 C ATOM 0 H ALA A 52 -0.491 1.770 -12.738 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.113 2.736 -14.908 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.729 0.367 -15.133 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.966 0.584 -15.016 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.887 0.006 -13.607 1.00 0.00 H new ATOM 752 N LEU A 53 -3.425 2.048 -12.002 1.00 0.00 N ATOM 753 CA LEU A 53 -4.619 2.162 -11.178 1.00 0.00 C ATOM 754 C LEU A 53 -4.999 3.627 -11.048 1.00 0.00 C ATOM 755 O LEU A 53 -6.155 4.013 -11.243 1.00 0.00 O ATOM 756 CB LEU A 53 -4.374 1.555 -9.793 1.00 0.00 C ATOM 757 CG LEU A 53 -4.433 0.026 -9.728 1.00 0.00 C ATOM 758 CD1 LEU A 53 -3.065 -0.578 -10.003 1.00 0.00 C ATOM 759 CD2 LEU A 53 -4.946 -0.424 -8.370 1.00 0.00 C ATOM 0 H LEU A 53 -2.580 1.808 -11.483 1.00 0.00 H new ATOM 0 HA LEU A 53 -5.435 1.615 -11.651 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -3.395 1.880 -9.440 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -5.112 1.960 -9.101 1.00 0.00 H new ATOM 0 HG LEU A 53 -5.122 -0.324 -10.497 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.130 -1.665 -9.952 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.729 -0.281 -10.997 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.354 -0.222 -9.258 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.983 -1.513 -8.338 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.278 -0.060 -7.590 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.946 -0.022 -8.207 1.00 0.00 H new ATOM 771 N THR A 54 -3.996 4.442 -10.751 1.00 0.00 N ATOM 772 CA THR A 54 -4.177 5.878 -10.647 1.00 0.00 C ATOM 773 C THR A 54 -4.638 6.451 -11.984 1.00 0.00 C ATOM 774 O THR A 54 -5.513 7.311 -12.033 1.00 0.00 O ATOM 775 CB THR A 54 -2.866 6.556 -10.215 1.00 0.00 C ATOM 776 OG1 THR A 54 -2.215 5.758 -9.213 1.00 0.00 O ATOM 777 CG2 THR A 54 -3.125 7.949 -9.669 1.00 0.00 C ATOM 0 H THR A 54 -3.042 4.127 -10.577 1.00 0.00 H new ATOM 0 HA THR A 54 -4.940 6.074 -9.893 1.00 0.00 H new ATOM 0 HB THR A 54 -2.223 6.645 -11.091 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.379 6.192 -8.941 1.00 0.00 H new ATOM 0 HG21 THR A 54 -2.181 8.405 -9.371 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.596 8.560 -10.439 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.785 7.884 -8.804 1.00 0.00 H new ATOM 785 N ALA A 55 -4.052 5.946 -13.065 1.00 0.00 N ATOM 786 CA ALA A 55 -4.428 6.359 -14.412 1.00 0.00 C ATOM 787 C ALA A 55 -5.854 5.939 -14.722 1.00 0.00 C ATOM 788 O ALA A 55 -6.598 6.672 -15.369 1.00 0.00 O ATOM 789 CB ALA A 55 -3.476 5.773 -15.443 1.00 0.00 C ATOM 0 H ALA A 55 -3.311 5.246 -13.033 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.365 7.446 -14.460 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.777 6.095 -16.440 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -2.462 6.119 -15.240 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -3.506 4.685 -15.389 1.00 0.00 H new ATOM 795 N ALA A 56 -6.227 4.750 -14.260 1.00 0.00 N ATOM 796 CA ALA A 56 -7.583 4.258 -14.447 1.00 0.00 C ATOM 797 C ALA A 56 -8.581 5.172 -13.753 1.00 0.00 C ATOM 798 O ALA A 56 -9.622 5.505 -14.314 1.00 0.00 O ATOM 799 CB ALA A 56 -7.719 2.829 -13.930 1.00 0.00 C ATOM 0 H ALA A 56 -5.610 4.113 -13.756 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.799 4.255 -15.515 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -8.742 2.483 -14.081 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -7.032 2.179 -14.472 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -7.480 2.802 -12.867 1.00 0.00 H new ATOM 805 N VAL A 57 -8.241 5.602 -12.544 1.00 0.00 N ATOM 806 CA VAL A 57 -9.101 6.500 -11.785 1.00 0.00 C ATOM 807 C VAL A 57 -9.102 7.888 -12.411 1.00 0.00 C ATOM 808 O VAL A 57 -10.160 8.501 -12.581 1.00 0.00 O ATOM 809 CB VAL A 57 -8.662 6.608 -10.307 1.00 0.00 C ATOM 810 CG1 VAL A 57 -9.637 7.472 -9.515 1.00 0.00 C ATOM 811 CG2 VAL A 57 -8.543 5.228 -9.679 1.00 0.00 C ATOM 0 H VAL A 57 -7.376 5.343 -12.069 1.00 0.00 H new ATOM 0 HA VAL A 57 -10.106 6.080 -11.813 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.682 7.084 -10.279 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -9.308 7.534 -8.478 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -9.669 8.473 -9.946 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -10.632 7.028 -9.554 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -8.233 5.327 -8.639 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.508 4.724 -9.723 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -7.802 4.643 -10.224 1.00 0.00 H new ATOM 821 N ALA A 58 -7.917 8.369 -12.777 1.00 0.00 N ATOM 822 CA ALA A 58 -7.787 9.679 -13.404 1.00 0.00 C ATOM 823 C ALA A 58 -8.546 9.720 -14.726 1.00 0.00 C ATOM 824 O ALA A 58 -9.284 10.670 -15.014 1.00 0.00 O ATOM 825 CB ALA A 58 -6.324 10.014 -13.626 1.00 0.00 C ATOM 0 H ALA A 58 -7.035 7.872 -12.650 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.219 10.424 -12.736 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.242 10.995 -14.095 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -5.804 10.025 -12.668 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.873 9.263 -14.275 1.00 0.00 H new ATOM 831 N GLY A 59 -8.374 8.667 -15.517 1.00 0.00 N ATOM 832 CA GLY A 59 -9.036 8.572 -16.800 1.00 0.00 C ATOM 833 C GLY A 59 -10.516 8.287 -16.658 1.00 0.00 C ATOM 834 O GLY A 59 -11.283 8.491 -17.599 1.00 0.00 O ATOM 0 H GLY A 59 -7.780 7.870 -15.287 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.898 9.504 -17.349 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.570 7.783 -17.390 1.00 0.00 H new ATOM 838 N LEU A 60 -10.921 7.822 -15.478 1.00 0.00 N ATOM 839 CA LEU A 60 -12.331 7.572 -15.204 1.00 0.00 C ATOM 840 C LEU A 60 -13.079 8.885 -15.034 1.00 0.00 C ATOM 841 O LEU A 60 -14.295 8.943 -15.204 1.00 0.00 O ATOM 842 CB LEU A 60 -12.492 6.729 -13.943 1.00 0.00 C ATOM 843 CG LEU A 60 -13.306 5.447 -14.108 1.00 0.00 C ATOM 844 CD1 LEU A 60 -12.591 4.473 -15.030 1.00 0.00 C ATOM 845 CD2 LEU A 60 -13.570 4.816 -12.750 1.00 0.00 C ATOM 0 H LEU A 60 -10.295 7.612 -14.701 1.00 0.00 H new ATOM 0 HA LEU A 60 -12.748 7.028 -16.051 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.501 6.464 -13.575 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.964 7.342 -13.175 1.00 0.00 H new ATOM 0 HG LEU A 60 -14.264 5.697 -14.564 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -13.187 3.566 -15.134 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -12.454 4.932 -16.009 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.618 4.221 -14.609 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.151 3.903 -12.880 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -12.621 4.577 -12.269 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -14.127 5.515 -12.126 1.00 0.00 H new ATOM 857 N GLY A 61 -12.341 9.936 -14.709 1.00 0.00 N ATOM 858 CA GLY A 61 -12.944 11.238 -14.523 1.00 0.00 C ATOM 859 C GLY A 61 -12.638 11.805 -13.160 1.00 0.00 C ATOM 860 O GLY A 61 -12.799 13.002 -12.922 1.00 0.00 O ATOM 0 H GLY A 61 -11.331 9.909 -14.570 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -12.580 11.921 -15.291 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -14.024 11.161 -14.651 1.00 0.00 H new ATOM 864 N TYR A 62 -12.192 10.942 -12.265 1.00 0.00 N ATOM 865 CA TYR A 62 -11.834 11.354 -10.919 1.00 0.00 C ATOM 866 C TYR A 62 -10.333 11.565 -10.824 1.00 0.00 C ATOM 867 O TYR A 62 -9.619 11.447 -11.816 1.00 0.00 O ATOM 868 CB TYR A 62 -12.290 10.305 -9.901 1.00 0.00 C ATOM 869 CG TYR A 62 -13.721 9.858 -10.100 1.00 0.00 C ATOM 870 CD1 TYR A 62 -14.780 10.727 -9.867 1.00 0.00 C ATOM 871 CD2 TYR A 62 -14.012 8.563 -10.514 1.00 0.00 C ATOM 872 CE1 TYR A 62 -16.087 10.318 -10.040 1.00 0.00 C ATOM 873 CE2 TYR A 62 -15.316 8.148 -10.688 1.00 0.00 C ATOM 874 CZ TYR A 62 -16.350 9.044 -10.479 1.00 0.00 C ATOM 875 OH TYR A 62 -17.650 8.612 -10.621 1.00 0.00 O ATOM 0 H TYR A 62 -12.068 9.946 -12.447 1.00 0.00 H new ATOM 0 HA TYR A 62 -12.337 12.294 -10.693 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -11.634 9.437 -9.966 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -12.181 10.713 -8.896 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -14.577 11.738 -9.546 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -13.204 7.871 -10.702 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -16.900 10.998 -9.831 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -15.528 7.132 -10.985 1.00 0.00 H new ATOM 0 HH TYR A 62 -17.654 7.686 -10.942 1.00 0.00 H new ATOM 885 N LYS A 63 -9.860 11.887 -9.636 1.00 0.00 N ATOM 886 CA LYS A 63 -8.438 12.059 -9.407 1.00 0.00 C ATOM 887 C LYS A 63 -7.972 11.087 -8.339 1.00 0.00 C ATOM 888 O LYS A 63 -8.695 10.809 -7.381 1.00 0.00 O ATOM 889 CB LYS A 63 -8.133 13.494 -8.976 1.00 0.00 C ATOM 890 CG LYS A 63 -6.763 13.982 -9.415 1.00 0.00 C ATOM 891 CD LYS A 63 -6.834 14.712 -10.744 1.00 0.00 C ATOM 892 CE LYS A 63 -7.323 16.138 -10.566 1.00 0.00 C ATOM 893 NZ LYS A 63 -8.663 16.346 -11.175 1.00 0.00 N ATOM 0 H LYS A 63 -10.442 12.035 -8.811 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.906 11.858 -10.337 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -8.894 14.157 -9.386 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -8.203 13.561 -7.890 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.351 14.646 -8.655 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -6.083 13.134 -9.500 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.849 14.719 -11.210 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -7.503 14.178 -11.419 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.366 16.377 -9.503 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.608 16.826 -11.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -9.120 17.170 -10.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -8.558 16.513 -12.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -9.249 15.501 -11.021 1.00 0.00 H new ATOM 907 N ALA A 64 -6.777 10.561 -8.506 1.00 0.00 N ATOM 908 CA ALA A 64 -6.211 9.666 -7.516 1.00 0.00 C ATOM 909 C ALA A 64 -4.745 9.989 -7.276 1.00 0.00 C ATOM 910 O ALA A 64 -4.088 10.603 -8.116 1.00 0.00 O ATOM 911 CB ALA A 64 -6.377 8.217 -7.947 1.00 0.00 C ATOM 0 H ALA A 64 -6.180 10.736 -9.314 1.00 0.00 H new ATOM 0 HA ALA A 64 -6.750 9.808 -6.579 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -5.946 7.561 -7.191 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -7.437 7.991 -8.062 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -5.867 8.059 -8.897 1.00 0.00 H new ATOM 917 N THR A 65 -4.244 9.591 -6.121 1.00 0.00 N ATOM 918 CA THR A 65 -2.844 9.781 -5.785 1.00 0.00 C ATOM 919 C THR A 65 -2.321 8.565 -5.036 1.00 0.00 C ATOM 920 O THR A 65 -2.943 8.116 -4.074 1.00 0.00 O ATOM 921 CB THR A 65 -2.644 11.039 -4.919 1.00 0.00 C ATOM 922 OG1 THR A 65 -3.919 11.583 -4.551 1.00 0.00 O ATOM 923 CG2 THR A 65 -1.838 12.087 -5.671 1.00 0.00 C ATOM 0 H THR A 65 -4.791 9.130 -5.394 1.00 0.00 H new ATOM 0 HA THR A 65 -2.290 9.909 -6.715 1.00 0.00 H new ATOM 0 HB THR A 65 -2.095 10.757 -4.021 1.00 0.00 H new ATOM 0 HG1 THR A 65 -3.787 12.382 -3.999 1.00 0.00 H new ATOM 0 HG21 THR A 65 -1.708 12.967 -5.041 1.00 0.00 H new ATOM 0 HG22 THR A 65 -0.861 11.678 -5.929 1.00 0.00 H new ATOM 0 HG23 THR A 65 -2.366 12.367 -6.582 1.00 0.00 H new ATOM 931 N LEU A 66 -1.203 8.019 -5.487 1.00 0.00 N ATOM 932 CA LEU A 66 -0.632 6.842 -4.853 1.00 0.00 C ATOM 933 C LEU A 66 -0.141 7.183 -3.450 1.00 0.00 C ATOM 934 O LEU A 66 0.632 8.122 -3.259 1.00 0.00 O ATOM 935 CB LEU A 66 0.519 6.274 -5.698 1.00 0.00 C ATOM 936 CG LEU A 66 0.534 4.748 -5.862 1.00 0.00 C ATOM 937 CD1 LEU A 66 1.316 4.095 -4.732 1.00 0.00 C ATOM 938 CD2 LEU A 66 -0.883 4.191 -5.921 1.00 0.00 C ATOM 0 H LEU A 66 -0.675 8.370 -6.286 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.409 6.082 -4.777 1.00 0.00 H new ATOM 0 HB2 LEU A 66 0.476 6.727 -6.688 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.462 6.582 -5.247 1.00 0.00 H new ATOM 0 HG LEU A 66 1.029 4.516 -6.805 1.00 0.00 H new ATOM 0 HD11 LEU A 66 1.315 3.013 -4.866 1.00 0.00 H new ATOM 0 HD12 LEU A 66 2.343 4.461 -4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 66 0.851 4.342 -3.778 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.844 3.108 -6.037 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -1.410 4.438 -4.999 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.411 4.628 -6.769 1.00 0.00 H new ATOM 950 N ALA A 67 -0.619 6.430 -2.475 1.00 0.00 N ATOM 951 CA ALA A 67 -0.245 6.633 -1.086 1.00 0.00 C ATOM 952 C ALA A 67 -0.181 5.288 -0.382 1.00 0.00 C ATOM 953 O ALA A 67 -1.002 4.981 0.485 1.00 0.00 O ATOM 954 CB ALA A 67 -1.237 7.561 -0.398 1.00 0.00 C ATOM 0 H ALA A 67 -1.275 5.663 -2.623 1.00 0.00 H new ATOM 0 HA ALA A 67 0.737 7.104 -1.040 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.942 7.702 0.642 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -1.247 8.525 -0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -2.233 7.121 -0.436 1.00 0.00 H new ATOM 960 N ASP A 68 0.793 4.483 -0.781 1.00 0.00 N ATOM 961 CA ASP A 68 0.899 3.114 -0.301 1.00 0.00 C ATOM 962 C ASP A 68 1.278 3.074 1.175 1.00 0.00 C ATOM 963 O ASP A 68 2.163 3.801 1.631 1.00 0.00 O ATOM 964 CB ASP A 68 1.901 2.315 -1.146 1.00 0.00 C ATOM 965 CG ASP A 68 3.348 2.612 -0.806 1.00 0.00 C ATOM 966 OD1 ASP A 68 3.863 3.665 -1.242 1.00 0.00 O ATOM 967 OD2 ASP A 68 3.982 1.790 -0.113 1.00 0.00 O ATOM 0 H ASP A 68 1.523 4.756 -1.438 1.00 0.00 H new ATOM 0 HA ASP A 68 -0.081 2.648 -0.405 1.00 0.00 H new ATOM 0 HB2 ASP A 68 1.714 1.250 -1.007 1.00 0.00 H new ATOM 0 HB3 ASP A 68 1.731 2.533 -2.200 1.00 0.00 H new ATOM 972 N ALA A 69 0.574 2.228 1.913 1.00 0.00 N ATOM 973 CA ALA A 69 0.777 2.068 3.343 1.00 0.00 C ATOM 974 C ALA A 69 -0.066 0.903 3.822 1.00 0.00 C ATOM 975 O ALA A 69 0.021 0.539 5.009 1.00 0.00 O ATOM 976 CB ALA A 69 0.400 3.341 4.092 1.00 0.00 C ATOM 977 OXT ALA A 69 -0.836 0.363 2.993 1.00 0.00 O ATOM 0 H ALA A 69 -0.159 1.630 1.532 1.00 0.00 H new ATOM 0 HA ALA A 69 1.831 1.871 3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 69 0.561 3.196 5.160 1.00 0.00 H new ATOM 0 HB2 ALA A 69 1.019 4.167 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -0.650 3.572 3.911 1.00 0.00 H new TER 983 ALA A 69 HETATM 984 HG HG A 70 -19.055 10.791 -4.379 1.00 0.00 HG2+