USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 359 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 Single : A 72 SER OG : rot 180:sc= 0.0459 USER MOD Single : A 75 THR OG1 : rot 120:sc= -1.23 USER MOD Single : A 78 ASN : amide:sc= -0.0689 X(o=-0.069,f=-0.45) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ -163:sc= -0.0274 (180deg=-0.226) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 THR OG1 : rot 180:sc= 0 USER MOD Single : A 91 HIS : no HD1:sc= -0.0523 X(o=-0.052,f=-0.26) USER MOD Single : A 105 THR OG1 : rot 180:sc= 0.00845 USER MOD Single : A 106 THR OG1 : rot 70:sc= 0.81 USER MOD Single : A 107 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 ASN : amide:sc= 1.2 K(o=1.2,f=-0.23) USER MOD Single : A 111 SER OG : rot -73:sc= 1.16 USER MOD Single : A 119 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 120 SER OG : rot -107:sc= 0.0727 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 71 16.744 -10.622 1.017 1.00 0.00 N ATOM 2 CA LEU A 71 17.276 -10.977 -0.294 1.00 0.00 C ATOM 3 C LEU A 71 17.873 -9.758 -0.991 1.00 0.00 C ATOM 4 O LEU A 71 17.437 -8.628 -0.770 1.00 0.00 O ATOM 5 CB LEU A 71 16.176 -11.585 -1.166 1.00 0.00 C ATOM 6 CG LEU A 71 16.645 -12.665 -2.143 1.00 0.00 C ATOM 7 CD1 LEU A 71 15.505 -13.614 -2.477 1.00 0.00 C ATOM 8 CD2 LEU A 71 17.204 -12.031 -3.409 1.00 0.00 C ATOM 0 HA LEU A 71 18.067 -11.713 -0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 71 15.413 -12.012 -0.516 1.00 0.00 H new ATOM 0 HB3 LEU A 71 15.700 -10.785 -1.734 1.00 0.00 H new ATOM 0 HG LEU A 71 17.440 -13.240 -1.667 1.00 0.00 H new ATOM 0 HD11 LEU A 71 15.857 -14.375 -3.173 1.00 0.00 H new ATOM 0 HD12 LEU A 71 15.151 -14.093 -1.564 1.00 0.00 H new ATOM 0 HD13 LEU A 71 14.688 -13.055 -2.934 1.00 0.00 H new ATOM 0 HD21 LEU A 71 17.533 -12.813 -4.093 1.00 0.00 H new ATOM 0 HD22 LEU A 71 16.430 -11.432 -3.888 1.00 0.00 H new ATOM 0 HD23 LEU A 71 18.050 -11.393 -3.153 1.00 0.00 H new ATOM 20 N SER A 72 18.873 -9.996 -1.835 1.00 0.00 N ATOM 21 CA SER A 72 19.527 -8.919 -2.566 1.00 0.00 C ATOM 22 C SER A 72 18.752 -8.583 -3.836 1.00 0.00 C ATOM 23 O SER A 72 18.394 -9.470 -4.609 1.00 0.00 O ATOM 24 CB SER A 72 20.967 -9.308 -2.918 1.00 0.00 C ATOM 25 OG SER A 72 21.353 -10.498 -2.252 1.00 0.00 O ATOM 0 H SER A 72 19.247 -10.925 -2.028 1.00 0.00 H new ATOM 0 HA SER A 72 19.547 -8.037 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 72 21.056 -9.446 -3.996 1.00 0.00 H new ATOM 0 HB3 SER A 72 21.643 -8.498 -2.643 1.00 0.00 H new ATOM 0 HG SER A 72 22.275 -10.725 -2.495 1.00 0.00 H new ATOM 31 N CYS A 73 18.492 -7.298 -4.037 1.00 0.00 N ATOM 32 CA CYS A 73 17.752 -6.841 -5.209 1.00 0.00 C ATOM 33 C CYS A 73 18.530 -5.766 -5.963 1.00 0.00 C ATOM 34 O CYS A 73 19.309 -5.019 -5.372 1.00 0.00 O ATOM 35 CB CYS A 73 16.380 -6.310 -4.784 1.00 0.00 C ATOM 36 SG CYS A 73 15.479 -5.396 -6.080 1.00 0.00 S ATOM 0 H CYS A 73 18.782 -6.552 -3.404 1.00 0.00 H new ATOM 0 HA CYS A 73 17.613 -7.687 -5.882 1.00 0.00 H new ATOM 0 HB2 CYS A 73 15.766 -7.150 -4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 73 16.510 -5.656 -3.922 1.00 0.00 H new ATOM 41 N LEU A 74 18.308 -5.696 -7.272 1.00 0.00 N ATOM 42 CA LEU A 74 18.981 -4.714 -8.114 1.00 0.00 C ATOM 43 C LEU A 74 18.058 -3.539 -8.418 1.00 0.00 C ATOM 44 O LEU A 74 16.960 -3.717 -8.945 1.00 0.00 O ATOM 45 CB LEU A 74 19.447 -5.366 -9.418 1.00 0.00 C ATOM 46 CG LEU A 74 20.919 -5.777 -9.446 1.00 0.00 C ATOM 47 CD1 LEU A 74 21.121 -7.089 -8.703 1.00 0.00 C ATOM 48 CD2 LEU A 74 21.413 -5.892 -10.880 1.00 0.00 C ATOM 0 H LEU A 74 17.665 -6.310 -7.773 1.00 0.00 H new ATOM 0 HA LEU A 74 19.850 -4.339 -7.574 1.00 0.00 H new ATOM 0 HB2 LEU A 74 18.835 -6.249 -9.604 1.00 0.00 H new ATOM 0 HB3 LEU A 74 19.263 -4.673 -10.239 1.00 0.00 H new ATOM 0 HG LEU A 74 21.502 -5.005 -8.943 1.00 0.00 H new ATOM 0 HD11 LEU A 74 22.175 -7.366 -8.733 1.00 0.00 H new ATOM 0 HD12 LEU A 74 20.806 -6.972 -7.666 1.00 0.00 H new ATOM 0 HD13 LEU A 74 20.527 -7.871 -9.177 1.00 0.00 H new ATOM 0 HD21 LEU A 74 22.463 -6.185 -10.881 1.00 0.00 H new ATOM 0 HD22 LEU A 74 20.826 -6.643 -11.408 1.00 0.00 H new ATOM 0 HD23 LEU A 74 21.305 -4.930 -11.380 1.00 0.00 H new ATOM 60 N THR A 75 18.513 -2.336 -8.083 1.00 0.00 N ATOM 61 CA THR A 75 17.735 -1.127 -8.322 1.00 0.00 C ATOM 62 C THR A 75 17.463 -0.954 -9.812 1.00 0.00 C ATOM 63 O THR A 75 18.129 -1.569 -10.643 1.00 0.00 O ATOM 64 CB THR A 75 18.490 0.091 -7.783 1.00 0.00 C ATOM 65 OG1 THR A 75 19.725 0.249 -8.457 1.00 0.00 O ATOM 66 CG2 THR A 75 18.784 0.003 -6.300 1.00 0.00 C ATOM 0 H THR A 75 19.419 -2.173 -7.644 1.00 0.00 H new ATOM 0 HA THR A 75 16.781 -1.216 -7.803 1.00 0.00 H new ATOM 0 HB THR A 75 17.832 0.943 -7.956 1.00 0.00 H new ATOM 0 HG1 THR A 75 19.745 1.121 -8.904 1.00 0.00 H new ATOM 0 HG21 THR A 75 19.320 0.897 -5.982 1.00 0.00 H new ATOM 0 HG22 THR A 75 17.848 -0.074 -5.747 1.00 0.00 H new ATOM 0 HG23 THR A 75 19.396 -0.877 -6.102 1.00 0.00 H new ATOM 74 N PRO A 76 16.478 -0.114 -10.183 1.00 0.00 N ATOM 75 CA PRO A 76 16.139 0.128 -11.587 1.00 0.00 C ATOM 76 C PRO A 76 17.371 0.452 -12.430 1.00 0.00 C ATOM 77 O PRO A 76 17.381 0.233 -13.641 1.00 0.00 O ATOM 78 CB PRO A 76 15.186 1.335 -11.536 1.00 0.00 C ATOM 79 CG PRO A 76 15.243 1.839 -10.131 1.00 0.00 C ATOM 80 CD PRO A 76 15.620 0.662 -9.281 1.00 0.00 C ATOM 0 HA PRO A 76 15.696 -0.752 -12.053 1.00 0.00 H new ATOM 0 HB2 PRO A 76 15.494 2.107 -12.241 1.00 0.00 H new ATOM 0 HB3 PRO A 76 14.171 1.044 -11.806 1.00 0.00 H new ATOM 0 HG2 PRO A 76 15.976 2.640 -10.034 1.00 0.00 H new ATOM 0 HG3 PRO A 76 14.280 2.248 -9.825 1.00 0.00 H new ATOM 0 HD2 PRO A 76 16.149 0.966 -8.378 1.00 0.00 H new ATOM 0 HD3 PRO A 76 14.746 0.094 -8.963 1.00 0.00 H new ATOM 88 N ASP A 77 18.411 0.969 -11.780 1.00 0.00 N ATOM 89 CA ASP A 77 19.650 1.318 -12.469 1.00 0.00 C ATOM 90 C ASP A 77 20.706 0.221 -12.309 1.00 0.00 C ATOM 91 O ASP A 77 21.865 0.409 -12.675 1.00 0.00 O ATOM 92 CB ASP A 77 20.192 2.648 -11.938 1.00 0.00 C ATOM 93 CG ASP A 77 20.120 3.756 -12.971 1.00 0.00 C ATOM 94 OD1 ASP A 77 18.999 4.070 -13.427 1.00 0.00 O ATOM 95 OD2 ASP A 77 21.181 4.309 -13.325 1.00 0.00 O ATOM 0 H ASP A 77 18.420 1.155 -10.777 1.00 0.00 H new ATOM 0 HA ASP A 77 19.426 1.418 -13.531 1.00 0.00 H new ATOM 0 HB2 ASP A 77 19.625 2.941 -11.055 1.00 0.00 H new ATOM 0 HB3 ASP A 77 21.227 2.515 -11.623 1.00 0.00 H new ATOM 100 N ASN A 78 20.296 -0.923 -11.763 1.00 0.00 N ATOM 101 CA ASN A 78 21.201 -2.050 -11.557 1.00 0.00 C ATOM 102 C ASN A 78 22.211 -1.755 -10.452 1.00 0.00 C ATOM 103 O ASN A 78 23.408 -2.002 -10.607 1.00 0.00 O ATOM 104 CB ASN A 78 21.930 -2.399 -12.858 1.00 0.00 C ATOM 105 CG ASN A 78 20.985 -2.517 -14.039 1.00 0.00 C ATOM 106 OD1 ASN A 78 19.820 -2.879 -13.880 1.00 0.00 O ATOM 107 ND2 ASN A 78 21.484 -2.212 -15.229 1.00 0.00 N ATOM 0 H ASN A 78 19.339 -1.093 -11.455 1.00 0.00 H new ATOM 0 HA ASN A 78 20.600 -2.905 -11.248 1.00 0.00 H new ATOM 0 HB2 ASN A 78 22.677 -1.633 -13.069 1.00 0.00 H new ATOM 0 HB3 ASN A 78 22.466 -3.340 -12.730 1.00 0.00 H new ATOM 0 HD21 ASN A 78 20.895 -2.273 -16.060 1.00 0.00 H new ATOM 0 HD22 ASN A 78 22.456 -1.916 -15.314 1.00 0.00 H new ATOM 114 N LYS A 79 21.717 -1.236 -9.334 1.00 0.00 N ATOM 115 CA LYS A 79 22.573 -0.919 -8.197 1.00 0.00 C ATOM 116 C LYS A 79 22.314 -1.897 -7.052 1.00 0.00 C ATOM 117 O LYS A 79 21.168 -2.097 -6.647 1.00 0.00 O ATOM 118 CB LYS A 79 22.328 0.516 -7.726 1.00 0.00 C ATOM 119 CG LYS A 79 23.589 1.227 -7.260 1.00 0.00 C ATOM 120 CD LYS A 79 23.547 1.529 -5.770 1.00 0.00 C ATOM 121 CE LYS A 79 24.496 0.634 -4.989 1.00 0.00 C ATOM 122 NZ LYS A 79 25.077 1.332 -3.811 1.00 0.00 N ATOM 0 H LYS A 79 20.729 -1.026 -9.190 1.00 0.00 H new ATOM 0 HA LYS A 79 23.613 -1.010 -8.512 1.00 0.00 H new ATOM 0 HB2 LYS A 79 21.880 1.085 -8.540 1.00 0.00 H new ATOM 0 HB3 LYS A 79 21.605 0.503 -6.910 1.00 0.00 H new ATOM 0 HG2 LYS A 79 24.459 0.608 -7.481 1.00 0.00 H new ATOM 0 HG3 LYS A 79 23.709 2.157 -7.816 1.00 0.00 H new ATOM 0 HD2 LYS A 79 23.811 2.573 -5.603 1.00 0.00 H new ATOM 0 HD3 LYS A 79 22.531 1.393 -5.399 1.00 0.00 H new ATOM 0 HE2 LYS A 79 23.963 -0.257 -4.656 1.00 0.00 H new ATOM 0 HE3 LYS A 79 25.300 0.298 -5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 25.718 0.687 -3.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 25.607 2.168 -4.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 24.312 1.630 -3.172 1.00 0.00 H new ATOM 136 N PRO A 80 23.373 -2.529 -6.513 1.00 0.00 N ATOM 137 CA PRO A 80 23.239 -3.492 -5.416 1.00 0.00 C ATOM 138 C PRO A 80 22.361 -2.971 -4.284 1.00 0.00 C ATOM 139 O PRO A 80 22.587 -1.880 -3.758 1.00 0.00 O ATOM 140 CB PRO A 80 24.678 -3.679 -4.937 1.00 0.00 C ATOM 141 CG PRO A 80 25.514 -3.406 -6.137 1.00 0.00 C ATOM 142 CD PRO A 80 24.779 -2.361 -6.933 1.00 0.00 C ATOM 0 HA PRO A 80 22.758 -4.415 -5.740 1.00 0.00 H new ATOM 0 HB2 PRO A 80 24.917 -2.994 -4.124 1.00 0.00 H new ATOM 0 HB3 PRO A 80 24.842 -4.689 -4.561 1.00 0.00 H new ATOM 0 HG2 PRO A 80 26.504 -3.051 -5.849 1.00 0.00 H new ATOM 0 HG3 PRO A 80 25.659 -4.312 -6.725 1.00 0.00 H new ATOM 0 HD2 PRO A 80 25.146 -1.358 -6.713 1.00 0.00 H new ATOM 0 HD3 PRO A 80 24.898 -2.516 -8.005 1.00 0.00 H new ATOM 150 N GLY A 81 21.359 -3.761 -3.913 1.00 0.00 N ATOM 151 CA GLY A 81 20.458 -3.369 -2.846 1.00 0.00 C ATOM 152 C GLY A 81 19.866 -4.561 -2.122 1.00 0.00 C ATOM 153 O GLY A 81 20.381 -5.675 -2.222 1.00 0.00 O ATOM 0 H GLY A 81 21.155 -4.668 -4.333 1.00 0.00 H new ATOM 0 HA2 GLY A 81 20.995 -2.744 -2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 81 19.653 -2.762 -3.259 1.00 0.00 H new ATOM 157 N LYS A 82 18.780 -4.329 -1.391 1.00 0.00 N ATOM 158 CA LYS A 82 18.119 -5.395 -0.648 1.00 0.00 C ATOM 159 C LYS A 82 16.609 -5.344 -0.853 1.00 0.00 C ATOM 160 O LYS A 82 16.041 -4.281 -1.103 1.00 0.00 O ATOM 161 CB LYS A 82 18.447 -5.283 0.842 1.00 0.00 C ATOM 162 CG LYS A 82 18.570 -6.630 1.540 1.00 0.00 C ATOM 163 CD LYS A 82 19.907 -6.771 2.253 1.00 0.00 C ATOM 164 CE LYS A 82 19.995 -5.849 3.457 1.00 0.00 C ATOM 165 NZ LYS A 82 20.845 -6.426 4.537 1.00 0.00 N ATOM 0 H LYS A 82 18.340 -3.414 -1.298 1.00 0.00 H new ATOM 0 HA LYS A 82 18.487 -6.350 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 82 19.382 -4.735 0.960 1.00 0.00 H new ATOM 0 HB3 LYS A 82 17.670 -4.698 1.334 1.00 0.00 H new ATOM 0 HG2 LYS A 82 17.759 -6.743 2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 82 18.461 -7.431 0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 82 20.043 -7.804 2.574 1.00 0.00 H new ATOM 0 HD3 LYS A 82 20.716 -6.544 1.559 1.00 0.00 H new ATOM 0 HE2 LYS A 82 20.403 -4.887 3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 82 18.994 -5.661 3.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 20.880 -5.767 5.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 20.442 -7.332 4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 21.808 -6.582 4.175 1.00 0.00 H new ATOM 179 N CYS A 83 15.962 -6.501 -0.745 1.00 0.00 N ATOM 180 CA CYS A 83 14.517 -6.588 -0.917 1.00 0.00 C ATOM 181 C CYS A 83 13.835 -6.965 0.394 1.00 0.00 C ATOM 182 O CYS A 83 14.179 -7.969 1.019 1.00 0.00 O ATOM 183 CB CYS A 83 14.169 -7.615 -1.998 1.00 0.00 C ATOM 184 SG CYS A 83 12.382 -7.806 -2.299 1.00 0.00 S ATOM 0 H CYS A 83 16.416 -7.391 -0.539 1.00 0.00 H new ATOM 0 HA CYS A 83 14.155 -5.608 -1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 83 14.654 -7.324 -2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.583 -8.582 -1.712 1.00 0.00 H new ATOM 189 N VAL A 84 12.868 -6.151 0.804 1.00 0.00 N ATOM 190 CA VAL A 84 12.135 -6.393 2.039 1.00 0.00 C ATOM 191 C VAL A 84 10.662 -6.033 1.879 1.00 0.00 C ATOM 192 O VAL A 84 10.298 -5.237 1.013 1.00 0.00 O ATOM 193 CB VAL A 84 12.723 -5.584 3.210 1.00 0.00 C ATOM 194 CG1 VAL A 84 14.112 -6.091 3.566 1.00 0.00 C ATOM 195 CG2 VAL A 84 12.757 -4.102 2.872 1.00 0.00 C ATOM 0 H VAL A 84 12.574 -5.316 0.297 1.00 0.00 H new ATOM 0 HA VAL A 84 12.228 -7.456 2.260 1.00 0.00 H new ATOM 0 HB VAL A 84 12.080 -5.719 4.080 1.00 0.00 H new ATOM 0 HG11 VAL A 84 14.511 -5.507 4.395 1.00 0.00 H new ATOM 0 HG12 VAL A 84 14.053 -7.140 3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 84 14.769 -5.990 2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 84 13.176 -3.547 3.711 1.00 0.00 H new ATOM 0 HG22 VAL A 84 13.375 -3.944 1.988 1.00 0.00 H new ATOM 0 HG23 VAL A 84 11.744 -3.751 2.674 1.00 0.00 H new ATOM 205 N ASN A 85 9.817 -6.623 2.719 1.00 0.00 N ATOM 206 CA ASN A 85 8.383 -6.361 2.671 1.00 0.00 C ATOM 207 C ASN A 85 8.098 -4.874 2.854 1.00 0.00 C ATOM 208 O ASN A 85 9.018 -4.059 2.921 1.00 0.00 O ATOM 209 CB ASN A 85 7.660 -7.171 3.748 1.00 0.00 C ATOM 210 CG ASN A 85 7.041 -8.441 3.198 1.00 0.00 C ATOM 211 OD1 ASN A 85 5.819 -8.575 3.140 1.00 0.00 O ATOM 212 ND2 ASN A 85 7.885 -9.384 2.793 1.00 0.00 N ATOM 0 H ASN A 85 10.101 -7.286 3.441 1.00 0.00 H new ATOM 0 HA ASN A 85 8.013 -6.665 1.692 1.00 0.00 H new ATOM 0 HB2 ASN A 85 8.364 -7.427 4.540 1.00 0.00 H new ATOM 0 HB3 ASN A 85 6.881 -6.556 4.199 1.00 0.00 H new ATOM 0 HD21 ASN A 85 7.527 -10.261 2.416 1.00 0.00 H new ATOM 0 HD22 ASN A 85 8.891 -9.231 2.859 1.00 0.00 H new ATOM 219 N ILE A 86 6.818 -4.527 2.938 1.00 0.00 N ATOM 220 CA ILE A 86 6.413 -3.137 3.117 1.00 0.00 C ATOM 221 C ILE A 86 6.276 -2.794 4.599 1.00 0.00 C ATOM 222 O ILE A 86 5.266 -2.235 5.029 1.00 0.00 O ATOM 223 CB ILE A 86 5.082 -2.842 2.393 1.00 0.00 C ATOM 224 CG1 ILE A 86 4.733 -1.355 2.502 1.00 0.00 C ATOM 225 CG2 ILE A 86 3.962 -3.702 2.962 1.00 0.00 C ATOM 226 CD1 ILE A 86 4.910 -0.596 1.204 1.00 0.00 C ATOM 0 H ILE A 86 6.043 -5.189 2.885 1.00 0.00 H new ATOM 0 HA ILE A 86 7.194 -2.515 2.679 1.00 0.00 H new ATOM 0 HB ILE A 86 5.199 -3.090 1.338 1.00 0.00 H new ATOM 0 HG12 ILE A 86 3.699 -1.256 2.833 1.00 0.00 H new ATOM 0 HG13 ILE A 86 5.359 -0.898 3.269 1.00 0.00 H new ATOM 0 HG21 ILE A 86 3.032 -3.480 2.439 1.00 0.00 H new ATOM 0 HG22 ILE A 86 4.210 -4.755 2.831 1.00 0.00 H new ATOM 0 HG23 ILE A 86 3.842 -3.487 4.024 1.00 0.00 H new ATOM 0 HD11 ILE A 86 4.645 0.450 1.355 1.00 0.00 H new ATOM 0 HD12 ILE A 86 5.949 -0.664 0.881 1.00 0.00 H new ATOM 0 HD13 ILE A 86 4.264 -1.027 0.439 1.00 0.00 H new ATOM 238 N LYS A 87 7.301 -3.131 5.374 1.00 0.00 N ATOM 239 CA LYS A 87 7.299 -2.861 6.807 1.00 0.00 C ATOM 240 C LYS A 87 8.698 -3.028 7.391 1.00 0.00 C ATOM 241 O LYS A 87 8.858 -3.425 8.545 1.00 0.00 O ATOM 242 CB LYS A 87 6.313 -3.789 7.521 1.00 0.00 C ATOM 243 CG LYS A 87 5.020 -3.103 7.929 1.00 0.00 C ATOM 244 CD LYS A 87 3.857 -4.081 7.960 1.00 0.00 C ATOM 245 CE LYS A 87 2.660 -3.500 8.696 1.00 0.00 C ATOM 246 NZ LYS A 87 2.908 -3.392 10.160 1.00 0.00 N ATOM 0 H LYS A 87 8.145 -3.592 5.033 1.00 0.00 H new ATOM 0 HA LYS A 87 6.984 -1.829 6.960 1.00 0.00 H new ATOM 0 HB2 LYS A 87 6.078 -4.629 6.867 1.00 0.00 H new ATOM 0 HB3 LYS A 87 6.792 -4.201 8.409 1.00 0.00 H new ATOM 0 HG2 LYS A 87 5.142 -2.650 8.913 1.00 0.00 H new ATOM 0 HG3 LYS A 87 4.799 -2.295 7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 87 3.569 -4.338 6.941 1.00 0.00 H new ATOM 0 HD3 LYS A 87 4.170 -5.005 8.445 1.00 0.00 H new ATOM 0 HE2 LYS A 87 2.430 -2.514 8.293 1.00 0.00 H new ATOM 0 HE3 LYS A 87 1.786 -4.128 8.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 2.003 -3.272 10.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 3.377 -4.257 10.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 3.518 -2.571 10.349 1.00 0.00 H new ATOM 260 N LYS A 88 9.711 -2.723 6.586 1.00 0.00 N ATOM 261 CA LYS A 88 11.097 -2.839 7.022 1.00 0.00 C ATOM 262 C LYS A 88 11.927 -1.662 6.516 1.00 0.00 C ATOM 263 O LYS A 88 12.680 -1.051 7.274 1.00 0.00 O ATOM 264 CB LYS A 88 11.702 -4.153 6.523 1.00 0.00 C ATOM 265 CG LYS A 88 12.729 -4.748 7.472 1.00 0.00 C ATOM 266 CD LYS A 88 12.063 -5.475 8.632 1.00 0.00 C ATOM 267 CE LYS A 88 12.532 -4.933 9.974 1.00 0.00 C ATOM 268 NZ LYS A 88 12.371 -5.934 11.064 1.00 0.00 N ATOM 0 H LYS A 88 9.597 -2.393 5.627 1.00 0.00 H new ATOM 0 HA LYS A 88 11.110 -2.830 8.112 1.00 0.00 H new ATOM 0 HB2 LYS A 88 10.901 -4.876 6.367 1.00 0.00 H new ATOM 0 HB3 LYS A 88 12.171 -3.983 5.554 1.00 0.00 H new ATOM 0 HG2 LYS A 88 13.370 -5.441 6.927 1.00 0.00 H new ATOM 0 HG3 LYS A 88 13.371 -3.956 7.858 1.00 0.00 H new ATOM 0 HD2 LYS A 88 10.981 -5.371 8.555 1.00 0.00 H new ATOM 0 HD3 LYS A 88 12.286 -6.540 8.571 1.00 0.00 H new ATOM 0 HE2 LYS A 88 13.580 -4.641 9.901 1.00 0.00 H new ATOM 0 HE3 LYS A 88 11.967 -4.034 10.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 12.702 -5.526 11.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 11.368 -6.194 11.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 12.931 -6.782 10.842 1.00 0.00 H new ATOM 282 N CYS A 89 11.781 -1.350 5.232 1.00 0.00 N ATOM 283 CA CYS A 89 12.517 -0.245 4.628 1.00 0.00 C ATOM 284 C CYS A 89 12.185 1.073 5.317 1.00 0.00 C ATOM 285 O CYS A 89 11.019 1.462 5.403 1.00 0.00 O ATOM 286 CB CYS A 89 12.197 -0.150 3.134 1.00 0.00 C ATOM 287 SG CYS A 89 13.498 0.657 2.145 1.00 0.00 S ATOM 0 H CYS A 89 11.161 -1.846 4.591 1.00 0.00 H new ATOM 0 HA CYS A 89 13.582 -0.439 4.753 1.00 0.00 H new ATOM 0 HB2 CYS A 89 12.030 -1.154 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 89 11.265 0.401 3.007 1.00 0.00 H new ATOM 292 N THR A 90 13.214 1.756 5.806 1.00 0.00 N ATOM 293 CA THR A 90 13.031 3.033 6.488 1.00 0.00 C ATOM 294 C THR A 90 12.345 4.045 5.578 1.00 0.00 C ATOM 295 O THR A 90 11.578 4.890 6.038 1.00 0.00 O ATOM 296 CB THR A 90 14.380 3.582 6.953 1.00 0.00 C ATOM 297 OG1 THR A 90 15.282 3.687 5.868 1.00 0.00 O ATOM 298 CG2 THR A 90 15.039 2.729 8.017 1.00 0.00 C ATOM 0 H THR A 90 14.184 1.447 5.743 1.00 0.00 H new ATOM 0 HA THR A 90 12.394 2.864 7.356 1.00 0.00 H new ATOM 0 HB THR A 90 14.160 4.561 7.378 1.00 0.00 H new ATOM 0 HG1 THR A 90 16.138 4.042 6.187 1.00 0.00 H new ATOM 0 HG21 THR A 90 15.992 3.175 8.302 1.00 0.00 H new ATOM 0 HG22 THR A 90 14.390 2.671 8.891 1.00 0.00 H new ATOM 0 HG23 THR A 90 15.210 1.726 7.625 1.00 0.00 H new ATOM 306 N HIS A 91 12.625 3.953 4.282 1.00 0.00 N ATOM 307 CA HIS A 91 12.033 4.860 3.306 1.00 0.00 C ATOM 308 C HIS A 91 10.529 4.637 3.199 1.00 0.00 C ATOM 309 O HIS A 91 9.750 5.590 3.157 1.00 0.00 O ATOM 310 CB HIS A 91 12.691 4.672 1.938 1.00 0.00 C ATOM 311 CG HIS A 91 13.816 5.625 1.679 1.00 0.00 C ATOM 312 ND1 HIS A 91 13.684 6.994 1.793 1.00 0.00 N ATOM 313 CD2 HIS A 91 15.099 5.403 1.310 1.00 0.00 C ATOM 314 CE1 HIS A 91 14.836 7.570 1.504 1.00 0.00 C ATOM 315 NE2 HIS A 91 15.712 6.628 1.209 1.00 0.00 N ATOM 0 H HIS A 91 13.258 3.260 3.884 1.00 0.00 H new ATOM 0 HA HIS A 91 12.206 5.882 3.644 1.00 0.00 H new ATOM 0 HB2 HIS A 91 13.065 3.651 1.861 1.00 0.00 H new ATOM 0 HB3 HIS A 91 11.936 4.794 1.161 1.00 0.00 H new ATOM 0 HD2 HIS A 91 15.556 4.441 1.129 1.00 0.00 H new ATOM 0 HE1 HIS A 91 15.029 8.633 1.508 1.00 0.00 H new ATOM 0 HE2 HIS A 91 16.686 6.784 0.948 1.00 0.00 H new ATOM 324 N LEU A 92 10.131 3.374 3.156 1.00 0.00 N ATOM 325 CA LEU A 92 8.720 3.018 3.056 1.00 0.00 C ATOM 326 C LEU A 92 7.944 3.531 4.263 1.00 0.00 C ATOM 327 O LEU A 92 6.810 3.992 4.136 1.00 0.00 O ATOM 328 CB LEU A 92 8.561 1.499 2.936 1.00 0.00 C ATOM 329 CG LEU A 92 8.439 0.971 1.506 1.00 0.00 C ATOM 330 CD1 LEU A 92 9.585 1.481 0.647 1.00 0.00 C ATOM 331 CD2 LEU A 92 8.404 -0.550 1.504 1.00 0.00 C ATOM 0 H LEU A 92 10.765 2.576 3.189 1.00 0.00 H new ATOM 0 HA LEU A 92 8.314 3.488 2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 92 9.417 1.021 3.412 1.00 0.00 H new ATOM 0 HB3 LEU A 92 7.676 1.197 3.495 1.00 0.00 H new ATOM 0 HG LEU A 92 7.505 1.339 1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 92 9.480 1.094 -0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 92 9.565 2.571 0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 92 10.533 1.144 1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 92 8.317 -0.911 0.479 1.00 0.00 H new ATOM 0 HD22 LEU A 92 9.322 -0.936 1.948 1.00 0.00 H new ATOM 0 HD23 LEU A 92 7.548 -0.895 2.084 1.00 0.00 H new ATOM 343 N ALA A 93 8.564 3.447 5.433 1.00 0.00 N ATOM 344 CA ALA A 93 7.936 3.902 6.667 1.00 0.00 C ATOM 345 C ALA A 93 7.708 5.410 6.642 1.00 0.00 C ATOM 346 O ALA A 93 6.732 5.911 7.201 1.00 0.00 O ATOM 347 CB ALA A 93 8.786 3.516 7.867 1.00 0.00 C ATOM 0 H ALA A 93 9.503 3.067 5.554 1.00 0.00 H new ATOM 0 HA ALA A 93 6.965 3.414 6.752 1.00 0.00 H new ATOM 0 HB1 ALA A 93 8.304 3.863 8.781 1.00 0.00 H new ATOM 0 HB2 ALA A 93 8.894 2.432 7.903 1.00 0.00 H new ATOM 0 HB3 ALA A 93 9.770 3.976 7.779 1.00 0.00 H new ATOM 353 N GLU A 94 8.616 6.129 5.989 1.00 0.00 N ATOM 354 CA GLU A 94 8.515 7.580 5.892 1.00 0.00 C ATOM 355 C GLU A 94 7.323 7.987 5.031 1.00 0.00 C ATOM 356 O GLU A 94 6.584 8.910 5.372 1.00 0.00 O ATOM 357 CB GLU A 94 9.803 8.164 5.309 1.00 0.00 C ATOM 358 CG GLU A 94 10.922 8.306 6.326 1.00 0.00 C ATOM 359 CD GLU A 94 11.921 9.383 5.948 1.00 0.00 C ATOM 360 OE1 GLU A 94 12.282 9.464 4.756 1.00 0.00 O ATOM 361 OE2 GLU A 94 12.343 10.142 6.845 1.00 0.00 O ATOM 0 H GLU A 94 9.429 5.730 5.520 1.00 0.00 H new ATOM 0 HA GLU A 94 8.366 7.976 6.896 1.00 0.00 H new ATOM 0 HB2 GLU A 94 10.144 7.527 4.493 1.00 0.00 H new ATOM 0 HB3 GLU A 94 9.587 9.143 4.880 1.00 0.00 H new ATOM 0 HG2 GLU A 94 10.494 8.539 7.301 1.00 0.00 H new ATOM 0 HG3 GLU A 94 11.441 7.353 6.425 1.00 0.00 H new ATOM 368 N ILE A 95 7.144 7.290 3.917 1.00 0.00 N ATOM 369 CA ILE A 95 6.042 7.575 3.006 1.00 0.00 C ATOM 370 C ILE A 95 4.701 7.257 3.656 1.00 0.00 C ATOM 371 O ILE A 95 3.705 7.940 3.418 1.00 0.00 O ATOM 372 CB ILE A 95 6.172 6.773 1.697 1.00 0.00 C ATOM 373 CG1 ILE A 95 7.565 6.962 1.093 1.00 0.00 C ATOM 374 CG2 ILE A 95 5.099 7.197 0.703 1.00 0.00 C ATOM 375 CD1 ILE A 95 7.907 8.407 0.805 1.00 0.00 C ATOM 0 H ILE A 95 7.748 6.523 3.622 1.00 0.00 H new ATOM 0 HA ILE A 95 6.088 8.639 2.774 1.00 0.00 H new ATOM 0 HB ILE A 95 6.033 5.716 1.924 1.00 0.00 H new ATOM 0 HG12 ILE A 95 8.308 6.550 1.777 1.00 0.00 H new ATOM 0 HG13 ILE A 95 7.632 6.390 0.168 1.00 0.00 H new ATOM 0 HG21 ILE A 95 5.206 6.620 -0.216 1.00 0.00 H new ATOM 0 HG22 ILE A 95 4.114 7.016 1.132 1.00 0.00 H new ATOM 0 HG23 ILE A 95 5.209 8.258 0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 95 8.908 8.466 0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 95 7.187 8.817 0.097 1.00 0.00 H new ATOM 0 HD13 ILE A 95 7.873 8.981 1.731 1.00 0.00 H new ATOM 387 N GLU A 96 4.682 6.213 4.479 1.00 0.00 N ATOM 388 CA GLU A 96 3.463 5.803 5.165 1.00 0.00 C ATOM 389 C GLU A 96 3.036 6.853 6.186 1.00 0.00 C ATOM 390 O GLU A 96 1.843 7.058 6.418 1.00 0.00 O ATOM 391 CB GLU A 96 3.672 4.454 5.858 1.00 0.00 C ATOM 392 CG GLU A 96 2.465 3.531 5.768 1.00 0.00 C ATOM 393 CD GLU A 96 2.768 2.244 5.027 1.00 0.00 C ATOM 394 OE1 GLU A 96 2.996 2.306 3.800 1.00 0.00 O ATOM 395 OE2 GLU A 96 2.778 1.174 5.673 1.00 0.00 O ATOM 0 H GLU A 96 5.497 5.636 4.687 1.00 0.00 H new ATOM 0 HA GLU A 96 2.672 5.702 4.422 1.00 0.00 H new ATOM 0 HB2 GLU A 96 4.534 3.956 5.414 1.00 0.00 H new ATOM 0 HB3 GLU A 96 3.910 4.627 6.908 1.00 0.00 H new ATOM 0 HG2 GLU A 96 2.118 3.294 6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 96 1.651 4.052 5.265 1.00 0.00 H new ATOM 402 N GLU A 97 4.015 7.515 6.793 1.00 0.00 N ATOM 403 CA GLU A 97 3.741 8.543 7.788 1.00 0.00 C ATOM 404 C GLU A 97 3.414 9.874 7.116 1.00 0.00 C ATOM 405 O GLU A 97 2.626 10.665 7.635 1.00 0.00 O ATOM 406 CB GLU A 97 4.940 8.713 8.723 1.00 0.00 C ATOM 407 CG GLU A 97 4.555 9.105 10.140 1.00 0.00 C ATOM 408 CD GLU A 97 4.506 10.609 10.335 1.00 0.00 C ATOM 409 OE1 GLU A 97 5.123 11.332 9.526 1.00 0.00 O ATOM 410 OE2 GLU A 97 3.848 11.061 11.295 1.00 0.00 O ATOM 0 H GLU A 97 5.006 7.357 6.612 1.00 0.00 H new ATOM 0 HA GLU A 97 2.877 8.227 8.372 1.00 0.00 H new ATOM 0 HB2 GLU A 97 5.502 7.780 8.753 1.00 0.00 H new ATOM 0 HB3 GLU A 97 5.605 9.473 8.313 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.581 8.679 10.379 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.271 8.674 10.840 1.00 0.00 H new ATOM 417 N ASP A 98 4.024 10.113 5.960 1.00 0.00 N ATOM 418 CA ASP A 98 3.799 11.345 5.217 1.00 0.00 C ATOM 419 C ASP A 98 2.712 11.151 4.161 1.00 0.00 C ATOM 420 O ASP A 98 2.278 10.027 3.906 1.00 0.00 O ATOM 421 CB ASP A 98 5.097 11.808 4.551 1.00 0.00 C ATOM 422 CG ASP A 98 5.775 12.922 5.324 1.00 0.00 C ATOM 423 OD1 ASP A 98 6.466 12.620 6.321 1.00 0.00 O ATOM 424 OD2 ASP A 98 5.617 14.099 4.932 1.00 0.00 O ATOM 0 H ASP A 98 4.679 9.468 5.518 1.00 0.00 H new ATOM 0 HA ASP A 98 3.467 12.110 5.919 1.00 0.00 H new ATOM 0 HB2 ASP A 98 5.779 10.962 4.463 1.00 0.00 H new ATOM 0 HB3 ASP A 98 4.881 12.150 3.539 1.00 0.00 H new ATOM 429 N PRO A 99 2.255 12.247 3.531 1.00 0.00 N ATOM 430 CA PRO A 99 1.215 12.190 2.498 1.00 0.00 C ATOM 431 C PRO A 99 1.521 11.151 1.425 1.00 0.00 C ATOM 432 O PRO A 99 2.674 10.768 1.227 1.00 0.00 O ATOM 433 CB PRO A 99 1.230 13.599 1.903 1.00 0.00 C ATOM 434 CG PRO A 99 1.738 14.466 3.000 1.00 0.00 C ATOM 435 CD PRO A 99 2.719 13.628 3.774 1.00 0.00 C ATOM 0 HA PRO A 99 0.248 11.897 2.907 1.00 0.00 H new ATOM 0 HB2 PRO A 99 1.875 13.652 1.026 1.00 0.00 H new ATOM 0 HB3 PRO A 99 0.233 13.905 1.585 1.00 0.00 H new ATOM 0 HG2 PRO A 99 2.219 15.359 2.600 1.00 0.00 H new ATOM 0 HG3 PRO A 99 0.923 14.802 3.640 1.00 0.00 H new ATOM 0 HD2 PRO A 99 3.740 13.777 3.422 1.00 0.00 H new ATOM 0 HD3 PRO A 99 2.708 13.875 4.836 1.00 0.00 H new ATOM 443 N ILE A 100 0.481 10.699 0.733 1.00 0.00 N ATOM 444 CA ILE A 100 0.638 9.705 -0.322 1.00 0.00 C ATOM 445 C ILE A 100 0.320 10.299 -1.689 1.00 0.00 C ATOM 446 O ILE A 100 -0.422 11.276 -1.796 1.00 0.00 O ATOM 447 CB ILE A 100 -0.269 8.484 -0.083 1.00 0.00 C ATOM 448 CG1 ILE A 100 -0.122 7.984 1.356 1.00 0.00 C ATOM 449 CG2 ILE A 100 0.064 7.376 -1.071 1.00 0.00 C ATOM 450 CD1 ILE A 100 1.282 7.537 1.698 1.00 0.00 C ATOM 0 H ILE A 100 -0.480 11.005 0.884 1.00 0.00 H new ATOM 0 HA ILE A 100 1.680 9.385 -0.301 1.00 0.00 H new ATOM 0 HB ILE A 100 -1.305 8.784 -0.238 1.00 0.00 H new ATOM 0 HG12 ILE A 100 -0.419 8.779 2.041 1.00 0.00 H new ATOM 0 HG13 ILE A 100 -0.809 7.153 1.516 1.00 0.00 H new ATOM 0 HG21 ILE A 100 -0.585 6.520 -0.890 1.00 0.00 H new ATOM 0 HG22 ILE A 100 -0.088 7.738 -2.088 1.00 0.00 H new ATOM 0 HG23 ILE A 100 1.104 7.076 -0.944 1.00 0.00 H new ATOM 0 HD11 ILE A 100 1.313 7.195 2.733 1.00 0.00 H new ATOM 0 HD12 ILE A 100 1.575 6.721 1.037 1.00 0.00 H new ATOM 0 HD13 ILE A 100 1.971 8.372 1.571 1.00 0.00 H new ATOM 462 N GLY A 101 0.886 9.703 -2.732 1.00 0.00 N ATOM 463 CA GLY A 101 0.653 10.183 -4.080 1.00 0.00 C ATOM 464 C GLY A 101 0.853 9.104 -5.124 1.00 0.00 C ATOM 465 O GLY A 101 1.494 8.087 -4.860 1.00 0.00 O ATOM 0 H GLY A 101 1.504 8.894 -2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 101 -0.363 10.571 -4.153 1.00 0.00 H new ATOM 0 HA3 GLY A 101 1.327 11.014 -4.288 1.00 0.00 H new ATOM 469 N GLU A 102 0.304 9.324 -6.313 1.00 0.00 N ATOM 470 CA GLU A 102 0.425 8.362 -7.403 1.00 0.00 C ATOM 471 C GLU A 102 1.888 8.127 -7.763 1.00 0.00 C ATOM 472 O GLU A 102 2.265 7.038 -8.196 1.00 0.00 O ATOM 473 CB GLU A 102 -0.343 8.851 -8.632 1.00 0.00 C ATOM 474 CG GLU A 102 0.184 10.160 -9.197 1.00 0.00 C ATOM 475 CD GLU A 102 -0.923 11.061 -9.709 1.00 0.00 C ATOM 476 OE1 GLU A 102 -1.517 10.736 -10.758 1.00 0.00 O ATOM 477 OE2 GLU A 102 -1.196 12.092 -9.059 1.00 0.00 O ATOM 0 H GLU A 102 -0.230 10.161 -6.547 1.00 0.00 H new ATOM 0 HA GLU A 102 -0.004 7.417 -7.068 1.00 0.00 H new ATOM 0 HB2 GLU A 102 -0.297 8.086 -9.407 1.00 0.00 H new ATOM 0 HB3 GLU A 102 -1.393 8.975 -8.368 1.00 0.00 H new ATOM 0 HG2 GLU A 102 0.747 10.685 -8.425 1.00 0.00 H new ATOM 0 HG3 GLU A 102 0.879 9.947 -10.009 1.00 0.00 H new ATOM 484 N ASP A 103 2.709 9.156 -7.582 1.00 0.00 N ATOM 485 CA ASP A 103 4.133 9.062 -7.889 1.00 0.00 C ATOM 486 C ASP A 103 4.819 8.042 -6.986 1.00 0.00 C ATOM 487 O ASP A 103 5.758 7.363 -7.401 1.00 0.00 O ATOM 488 CB ASP A 103 4.801 10.430 -7.735 1.00 0.00 C ATOM 489 CG ASP A 103 5.828 10.695 -8.819 1.00 0.00 C ATOM 490 OD1 ASP A 103 6.951 10.160 -8.716 1.00 0.00 O ATOM 491 OD2 ASP A 103 5.508 11.438 -9.771 1.00 0.00 O ATOM 0 H ASP A 103 2.414 10.065 -7.225 1.00 0.00 H new ATOM 0 HA ASP A 103 4.235 8.730 -8.922 1.00 0.00 H new ATOM 0 HB2 ASP A 103 4.039 11.209 -7.762 1.00 0.00 H new ATOM 0 HB3 ASP A 103 5.283 10.489 -6.759 1.00 0.00 H new ATOM 496 N GLU A 104 4.343 7.940 -5.749 1.00 0.00 N ATOM 497 CA GLU A 104 4.912 7.002 -4.787 1.00 0.00 C ATOM 498 C GLU A 104 4.522 5.570 -5.131 1.00 0.00 C ATOM 499 O GLU A 104 5.295 4.636 -4.914 1.00 0.00 O ATOM 500 CB GLU A 104 4.444 7.345 -3.370 1.00 0.00 C ATOM 501 CG GLU A 104 5.187 8.519 -2.754 1.00 0.00 C ATOM 502 CD GLU A 104 6.630 8.188 -2.426 1.00 0.00 C ATOM 503 OE1 GLU A 104 6.893 7.050 -1.985 1.00 0.00 O ATOM 504 OE2 GLU A 104 7.497 9.069 -2.610 1.00 0.00 O ATOM 0 H GLU A 104 3.566 8.494 -5.389 1.00 0.00 H new ATOM 0 HA GLU A 104 5.998 7.085 -4.833 1.00 0.00 H new ATOM 0 HB2 GLU A 104 3.378 7.571 -3.393 1.00 0.00 H new ATOM 0 HB3 GLU A 104 4.571 6.470 -2.732 1.00 0.00 H new ATOM 0 HG2 GLU A 104 5.159 9.364 -3.443 1.00 0.00 H new ATOM 0 HG3 GLU A 104 4.674 8.832 -1.845 1.00 0.00 H new ATOM 511 N THR A 105 3.319 5.402 -5.671 1.00 0.00 N ATOM 512 CA THR A 105 2.829 4.081 -6.047 1.00 0.00 C ATOM 513 C THR A 105 3.578 3.553 -7.265 1.00 0.00 C ATOM 514 O THR A 105 3.777 2.346 -7.409 1.00 0.00 O ATOM 515 CB THR A 105 1.329 4.136 -6.339 1.00 0.00 C ATOM 516 OG1 THR A 105 0.681 5.047 -5.470 1.00 0.00 O ATOM 517 CG2 THR A 105 0.642 2.795 -6.193 1.00 0.00 C ATOM 0 H THR A 105 2.666 6.163 -5.858 1.00 0.00 H new ATOM 0 HA THR A 105 3.004 3.402 -5.212 1.00 0.00 H new ATOM 0 HB THR A 105 1.249 4.457 -7.378 1.00 0.00 H new ATOM 0 HG1 THR A 105 -0.277 5.069 -5.674 1.00 0.00 H new ATOM 0 HG21 THR A 105 -0.420 2.904 -6.414 1.00 0.00 H new ATOM 0 HG22 THR A 105 1.086 2.081 -6.887 1.00 0.00 H new ATOM 0 HG23 THR A 105 0.765 2.433 -5.172 1.00 0.00 H new ATOM 525 N THR A 106 3.992 4.464 -8.139 1.00 0.00 N ATOM 526 CA THR A 106 4.720 4.092 -9.346 1.00 0.00 C ATOM 527 C THR A 106 6.141 3.652 -9.009 1.00 0.00 C ATOM 528 O THR A 106 6.695 2.762 -9.655 1.00 0.00 O ATOM 529 CB THR A 106 4.756 5.264 -10.328 1.00 0.00 C ATOM 530 OG1 THR A 106 3.492 5.900 -10.394 1.00 0.00 O ATOM 531 CG2 THR A 106 5.139 4.856 -11.733 1.00 0.00 C ATOM 0 H THR A 106 3.835 5.466 -8.034 1.00 0.00 H new ATOM 0 HA THR A 106 4.199 3.255 -9.811 1.00 0.00 H new ATOM 0 HB THR A 106 5.519 5.940 -9.944 1.00 0.00 H new ATOM 0 HG1 THR A 106 3.316 6.367 -9.550 1.00 0.00 H new ATOM 0 HG21 THR A 106 5.145 5.735 -12.378 1.00 0.00 H new ATOM 0 HG22 THR A 106 6.132 4.406 -11.723 1.00 0.00 H new ATOM 0 HG23 THR A 106 4.416 4.133 -12.112 1.00 0.00 H new ATOM 539 N TYR A 107 6.725 4.280 -7.995 1.00 0.00 N ATOM 540 CA TYR A 107 8.081 3.953 -7.573 1.00 0.00 C ATOM 541 C TYR A 107 8.137 2.560 -6.955 1.00 0.00 C ATOM 542 O TYR A 107 9.124 1.840 -7.108 1.00 0.00 O ATOM 543 CB TYR A 107 8.591 4.990 -6.569 1.00 0.00 C ATOM 544 CG TYR A 107 10.006 5.449 -6.840 1.00 0.00 C ATOM 545 CD1 TYR A 107 10.281 6.354 -7.860 1.00 0.00 C ATOM 546 CD2 TYR A 107 11.068 4.978 -6.078 1.00 0.00 C ATOM 547 CE1 TYR A 107 11.573 6.774 -8.109 1.00 0.00 C ATOM 548 CE2 TYR A 107 12.363 5.395 -6.322 1.00 0.00 C ATOM 549 CZ TYR A 107 12.609 6.291 -7.340 1.00 0.00 C ATOM 550 OH TYR A 107 13.897 6.709 -7.586 1.00 0.00 O ATOM 0 H TYR A 107 6.280 5.019 -7.450 1.00 0.00 H new ATOM 0 HA TYR A 107 8.722 3.966 -8.455 1.00 0.00 H new ATOM 0 HB2 TYR A 107 7.928 5.855 -6.584 1.00 0.00 H new ATOM 0 HB3 TYR A 107 8.541 4.567 -5.565 1.00 0.00 H new ATOM 0 HD1 TYR A 107 9.472 6.734 -8.466 1.00 0.00 H new ATOM 0 HD2 TYR A 107 10.878 4.274 -5.281 1.00 0.00 H new ATOM 0 HE1 TYR A 107 11.770 7.478 -8.904 1.00 0.00 H new ATOM 0 HE2 TYR A 107 13.177 5.021 -5.719 1.00 0.00 H new ATOM 0 HH TYR A 107 14.508 6.275 -6.955 1.00 0.00 H new ATOM 560 N LEU A 108 7.070 2.185 -6.259 1.00 0.00 N ATOM 561 CA LEU A 108 6.995 0.876 -5.620 1.00 0.00 C ATOM 562 C LEU A 108 6.840 -0.229 -6.659 1.00 0.00 C ATOM 563 O LEU A 108 7.365 -1.330 -6.493 1.00 0.00 O ATOM 564 CB LEU A 108 5.827 0.832 -4.634 1.00 0.00 C ATOM 565 CG LEU A 108 5.946 -0.232 -3.540 1.00 0.00 C ATOM 566 CD1 LEU A 108 5.122 0.160 -2.323 1.00 0.00 C ATOM 567 CD2 LEU A 108 5.508 -1.589 -4.069 1.00 0.00 C ATOM 0 H LEU A 108 6.245 2.769 -6.123 1.00 0.00 H new ATOM 0 HA LEU A 108 7.926 0.711 -5.077 1.00 0.00 H new ATOM 0 HB2 LEU A 108 5.733 1.809 -4.161 1.00 0.00 H new ATOM 0 HB3 LEU A 108 4.907 0.658 -5.191 1.00 0.00 H new ATOM 0 HG LEU A 108 6.991 -0.302 -3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 108 5.219 -0.608 -1.556 1.00 0.00 H new ATOM 0 HD12 LEU A 108 5.481 1.112 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 108 4.075 0.258 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 108 5.599 -2.334 -3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 108 4.470 -1.534 -4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 108 6.141 -1.873 -4.910 1.00 0.00 H new ATOM 579 N LYS A 109 6.116 0.074 -7.731 1.00 0.00 N ATOM 580 CA LYS A 109 5.889 -0.894 -8.799 1.00 0.00 C ATOM 581 C LYS A 109 7.182 -1.182 -9.556 1.00 0.00 C ATOM 582 O LYS A 109 7.395 -2.293 -10.041 1.00 0.00 O ATOM 583 CB LYS A 109 4.822 -0.375 -9.766 1.00 0.00 C ATOM 584 CG LYS A 109 3.696 -1.366 -10.016 1.00 0.00 C ATOM 585 CD LYS A 109 2.457 -0.676 -10.567 1.00 0.00 C ATOM 586 CE LYS A 109 1.186 -1.249 -9.962 1.00 0.00 C ATOM 587 NZ LYS A 109 0.169 -0.193 -9.703 1.00 0.00 N ATOM 0 H LYS A 109 5.676 0.982 -7.884 1.00 0.00 H new ATOM 0 HA LYS A 109 5.540 -1.822 -8.347 1.00 0.00 H new ATOM 0 HB2 LYS A 109 4.401 0.548 -9.368 1.00 0.00 H new ATOM 0 HB3 LYS A 109 5.294 -0.127 -10.716 1.00 0.00 H new ATOM 0 HG2 LYS A 109 4.031 -2.129 -10.718 1.00 0.00 H new ATOM 0 HG3 LYS A 109 3.446 -1.876 -9.086 1.00 0.00 H new ATOM 0 HD2 LYS A 109 2.511 0.393 -10.358 1.00 0.00 H new ATOM 0 HD3 LYS A 109 2.428 -0.788 -11.651 1.00 0.00 H new ATOM 0 HE2 LYS A 109 0.769 -1.997 -10.636 1.00 0.00 H new ATOM 0 HE3 LYS A 109 1.426 -1.759 -9.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 109 -0.683 -0.625 -9.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 109 0.557 0.508 -9.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 109 -0.079 0.277 -10.597 1.00 0.00 H new ATOM 601 N ASN A 110 8.044 -0.174 -9.650 1.00 0.00 N ATOM 602 CA ASN A 110 9.318 -0.319 -10.345 1.00 0.00 C ATOM 603 C ASN A 110 10.330 -1.065 -9.480 1.00 0.00 C ATOM 604 O ASN A 110 11.226 -1.734 -9.995 1.00 0.00 O ATOM 605 CB ASN A 110 9.873 1.054 -10.730 1.00 0.00 C ATOM 606 CG ASN A 110 9.220 1.611 -11.980 1.00 0.00 C ATOM 607 OD1 ASN A 110 9.597 1.264 -13.099 1.00 0.00 O ATOM 608 ND2 ASN A 110 8.234 2.481 -11.795 1.00 0.00 N ATOM 0 H ASN A 110 7.883 0.752 -9.254 1.00 0.00 H new ATOM 0 HA ASN A 110 9.144 -0.900 -11.251 1.00 0.00 H new ATOM 0 HB2 ASN A 110 9.722 1.749 -9.904 1.00 0.00 H new ATOM 0 HB3 ASN A 110 10.949 0.977 -10.889 1.00 0.00 H new ATOM 0 HD21 ASN A 110 7.757 2.890 -12.599 1.00 0.00 H new ATOM 0 HD22 ASN A 110 7.954 2.741 -10.849 1.00 0.00 H new ATOM 615 N SER A 111 10.180 -0.944 -8.166 1.00 0.00 N ATOM 616 CA SER A 111 11.080 -1.607 -7.230 1.00 0.00 C ATOM 617 C SER A 111 10.423 -2.845 -6.631 1.00 0.00 C ATOM 618 O SER A 111 10.547 -3.112 -5.436 1.00 0.00 O ATOM 619 CB SER A 111 11.493 -0.642 -6.116 1.00 0.00 C ATOM 620 OG SER A 111 10.416 0.201 -5.748 1.00 0.00 O ATOM 0 H SER A 111 9.444 -0.393 -7.725 1.00 0.00 H new ATOM 0 HA SER A 111 11.970 -1.919 -7.777 1.00 0.00 H new ATOM 0 HB2 SER A 111 11.830 -1.207 -5.247 1.00 0.00 H new ATOM 0 HB3 SER A 111 12.336 -0.036 -6.449 1.00 0.00 H new ATOM 0 HG SER A 111 10.269 0.869 -6.450 1.00 0.00 H new ATOM 626 N VAL A 112 9.724 -3.601 -7.470 1.00 0.00 N ATOM 627 CA VAL A 112 9.048 -4.812 -7.025 1.00 0.00 C ATOM 628 C VAL A 112 9.906 -6.046 -7.282 1.00 0.00 C ATOM 629 O VAL A 112 10.502 -6.187 -8.350 1.00 0.00 O ATOM 630 CB VAL A 112 7.685 -4.986 -7.725 1.00 0.00 C ATOM 631 CG1 VAL A 112 7.868 -5.133 -9.229 1.00 0.00 C ATOM 632 CG2 VAL A 112 6.933 -6.178 -7.152 1.00 0.00 C ATOM 0 H VAL A 112 9.611 -3.396 -8.463 1.00 0.00 H new ATOM 0 HA VAL A 112 8.883 -4.707 -5.953 1.00 0.00 H new ATOM 0 HB VAL A 112 7.090 -4.091 -7.541 1.00 0.00 H new ATOM 0 HG11 VAL A 112 6.894 -5.255 -9.704 1.00 0.00 H new ATOM 0 HG12 VAL A 112 8.356 -4.242 -9.625 1.00 0.00 H new ATOM 0 HG13 VAL A 112 8.485 -6.007 -9.437 1.00 0.00 H new ATOM 0 HG21 VAL A 112 5.974 -6.282 -7.660 1.00 0.00 H new ATOM 0 HG22 VAL A 112 7.521 -7.084 -7.298 1.00 0.00 H new ATOM 0 HG23 VAL A 112 6.764 -6.023 -6.086 1.00 0.00 H new ATOM 642 N CYS A 113 9.965 -6.936 -6.297 1.00 0.00 N ATOM 643 CA CYS A 113 10.751 -8.159 -6.416 1.00 0.00 C ATOM 644 C CYS A 113 9.892 -9.322 -6.910 1.00 0.00 C ATOM 645 O CYS A 113 10.203 -10.485 -6.657 1.00 0.00 O ATOM 646 CB CYS A 113 11.383 -8.521 -5.070 1.00 0.00 C ATOM 647 SG CYS A 113 12.131 -7.111 -4.191 1.00 0.00 S ATOM 0 H CYS A 113 9.478 -6.833 -5.407 1.00 0.00 H new ATOM 0 HA CYS A 113 11.539 -7.977 -7.146 1.00 0.00 H new ATOM 0 HB2 CYS A 113 10.621 -8.969 -4.432 1.00 0.00 H new ATOM 0 HB3 CYS A 113 12.148 -9.280 -5.233 1.00 0.00 H new ATOM 652 N ALA A 114 8.809 -9.002 -7.615 1.00 0.00 N ATOM 653 CA ALA A 114 7.910 -10.024 -8.141 1.00 0.00 C ATOM 654 C ALA A 114 7.394 -10.927 -7.026 1.00 0.00 C ATOM 655 O ALA A 114 7.163 -12.118 -7.235 1.00 0.00 O ATOM 656 CB ALA A 114 8.615 -10.849 -9.207 1.00 0.00 C ATOM 0 H ALA A 114 8.534 -8.045 -7.834 1.00 0.00 H new ATOM 0 HA ALA A 114 7.054 -9.523 -8.593 1.00 0.00 H new ATOM 0 HB1 ALA A 114 7.933 -11.607 -9.591 1.00 0.00 H new ATOM 0 HB2 ALA A 114 8.929 -10.198 -10.023 1.00 0.00 H new ATOM 0 HB3 ALA A 114 9.489 -11.334 -8.773 1.00 0.00 H new ATOM 710 N ASN A 119 2.976 -8.555 -0.349 1.00 0.00 N ATOM 711 CA ASN A 119 3.457 -7.319 -0.964 1.00 0.00 C ATOM 712 C ASN A 119 4.919 -7.048 -0.612 1.00 0.00 C ATOM 713 O ASN A 119 5.221 -6.487 0.442 1.00 0.00 O ATOM 714 CB ASN A 119 2.590 -6.138 -0.526 1.00 0.00 C ATOM 715 CG ASN A 119 2.480 -5.072 -1.599 1.00 0.00 C ATOM 716 OD1 ASN A 119 3.438 -4.350 -1.874 1.00 0.00 O ATOM 717 ND2 ASN A 119 1.307 -4.967 -2.212 1.00 0.00 N ATOM 0 HA ASN A 119 3.387 -7.439 -2.045 1.00 0.00 H new ATOM 0 HB2 ASN A 119 1.593 -6.498 -0.271 1.00 0.00 H new ATOM 0 HB3 ASN A 119 3.011 -5.698 0.378 1.00 0.00 H new ATOM 0 HD21 ASN A 119 1.174 -4.267 -2.942 1.00 0.00 H new ATOM 0 HD22 ASN A 119 0.539 -5.586 -1.953 1.00 0.00 H new ATOM 724 N SER A 120 5.822 -7.444 -1.504 1.00 0.00 N ATOM 725 CA SER A 120 7.246 -7.239 -1.288 1.00 0.00 C ATOM 726 C SER A 120 7.713 -5.954 -1.962 1.00 0.00 C ATOM 727 O SER A 120 7.031 -5.413 -2.832 1.00 0.00 O ATOM 728 CB SER A 120 8.042 -8.430 -1.826 1.00 0.00 C ATOM 729 OG SER A 120 9.130 -8.743 -0.972 1.00 0.00 O ATOM 0 H SER A 120 5.591 -7.908 -2.382 1.00 0.00 H new ATOM 0 HA SER A 120 7.419 -7.152 -0.215 1.00 0.00 H new ATOM 0 HB2 SER A 120 7.388 -9.297 -1.919 1.00 0.00 H new ATOM 0 HB3 SER A 120 8.413 -8.202 -2.825 1.00 0.00 H new ATOM 0 HG SER A 120 9.969 -8.464 -1.395 1.00 0.00 H new ATOM 735 N VAL A 121 8.879 -5.471 -1.553 1.00 0.00 N ATOM 736 CA VAL A 121 9.439 -4.248 -2.115 1.00 0.00 C ATOM 737 C VAL A 121 10.959 -4.332 -2.223 1.00 0.00 C ATOM 738 O VAL A 121 11.599 -5.111 -1.516 1.00 0.00 O ATOM 739 CB VAL A 121 9.065 -3.018 -1.268 1.00 0.00 C ATOM 740 CG1 VAL A 121 9.469 -1.736 -1.980 1.00 0.00 C ATOM 741 CG2 VAL A 121 7.576 -3.017 -0.957 1.00 0.00 C ATOM 0 H VAL A 121 9.456 -5.907 -0.834 1.00 0.00 H new ATOM 0 HA VAL A 121 9.014 -4.138 -3.113 1.00 0.00 H new ATOM 0 HB VAL A 121 9.610 -3.070 -0.325 1.00 0.00 H new ATOM 0 HG11 VAL A 121 9.197 -0.878 -1.366 1.00 0.00 H new ATOM 0 HG12 VAL A 121 10.546 -1.736 -2.146 1.00 0.00 H new ATOM 0 HG13 VAL A 121 8.954 -1.674 -2.939 1.00 0.00 H new ATOM 0 HG21 VAL A 121 7.330 -2.140 -0.358 1.00 0.00 H new ATOM 0 HG22 VAL A 121 7.010 -2.990 -1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 121 7.320 -3.919 -0.402 1.00 0.00 H new ATOM 751 N CYS A 122 11.527 -3.525 -3.112 1.00 0.00 N ATOM 752 CA CYS A 122 12.971 -3.503 -3.319 1.00 0.00 C ATOM 753 C CYS A 122 13.565 -2.182 -2.840 1.00 0.00 C ATOM 754 O CYS A 122 13.085 -1.107 -3.200 1.00 0.00 O ATOM 755 CB CYS A 122 13.294 -3.719 -4.801 1.00 0.00 C ATOM 756 SG CYS A 122 15.067 -3.610 -5.206 1.00 0.00 S ATOM 0 H CYS A 122 11.008 -2.875 -3.703 1.00 0.00 H new ATOM 0 HA CYS A 122 13.414 -4.311 -2.737 1.00 0.00 H new ATOM 0 HB2 CYS A 122 12.924 -4.699 -5.102 1.00 0.00 H new ATOM 0 HB3 CYS A 122 12.753 -2.979 -5.390 1.00 0.00 H new ATOM 761 N CYS A 123 14.613 -2.269 -2.027 1.00 0.00 N ATOM 762 CA CYS A 123 15.272 -1.080 -1.499 1.00 0.00 C ATOM 763 C CYS A 123 16.782 -1.164 -1.693 1.00 0.00 C ATOM 764 O CYS A 123 17.436 -2.068 -1.173 1.00 0.00 O ATOM 765 CB CYS A 123 14.945 -0.909 -0.014 1.00 0.00 C ATOM 766 SG CYS A 123 13.304 -0.187 0.309 1.00 0.00 S ATOM 0 H CYS A 123 15.024 -3.150 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 123 14.901 -0.214 -2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 123 15.004 -1.882 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 123 15.705 -0.276 0.444 1.00 0.00 H new ATOM 771 N GLY A 124 17.330 -0.213 -2.444 1.00 0.00 N ATOM 772 CA GLY A 124 18.760 -0.197 -2.692 1.00 0.00 C ATOM 773 C GLY A 124 19.435 1.034 -2.120 1.00 0.00 C ATOM 774 O GLY A 124 18.728 1.875 -1.524 1.00 0.00 O ATOM 775 OXT GLY A 124 20.669 1.156 -2.264 1.00 0.00 O ATOM 0 H GLY A 124 16.810 0.546 -2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 124 19.211 -1.089 -2.258 1.00 0.00 H new ATOM 0 HA3 GLY A 124 18.940 -0.240 -3.766 1.00 0.00 H new