USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 9 THR OG1 : rot 180:sc= 0.23! USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 30:sc= -5.25! USER MOD Single : A 25 ASN : amide:sc= -2.54! C(o=-2.5!,f=-12!) USER MOD Single : A 28 MET CE :methyl 126:sc= -0.188 (180deg=-1.52!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc=-0.00357 USER MOD Single : A 38 THR OG1 : rot -35:sc= -0.0977! USER MOD Single : A 44 HIS : no HD1:sc= -14.6! C(o=-15!,f=-12!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N ALA A 4 -9.818 2.407 -2.369 1.00 0.00 N ATOM 52 CA ALA A 4 -9.207 2.843 -1.128 1.00 0.00 C ATOM 53 C ALA A 4 -9.220 1.723 -0.097 1.00 0.00 C ATOM 54 O ALA A 4 -8.168 1.238 0.310 1.00 0.00 O ATOM 55 CB ALA A 4 -9.927 4.070 -0.594 1.00 0.00 C ATOM 0 HA ALA A 4 -8.168 3.106 -1.327 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.460 4.389 0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.864 4.876 -1.325 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.974 3.827 -0.411 1.00 0.00 H new ATOM 61 N PRO A 5 -10.419 1.281 0.325 1.00 0.00 N ATOM 62 CA PRO A 5 -10.574 0.210 1.295 1.00 0.00 C ATOM 63 C PRO A 5 -9.391 -0.750 1.283 1.00 0.00 C ATOM 64 O PRO A 5 -8.838 -1.051 0.225 1.00 0.00 O ATOM 65 CB PRO A 5 -11.852 -0.471 0.814 1.00 0.00 C ATOM 66 CG PRO A 5 -12.666 0.625 0.187 1.00 0.00 C ATOM 67 CD PRO A 5 -11.727 1.774 -0.124 1.00 0.00 C ATOM 0 HA PRO A 5 -10.621 0.563 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.632 -1.260 0.095 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.387 -0.935 1.642 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.150 0.270 -0.723 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.457 0.949 0.863 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.722 2.012 -1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.016 2.683 0.404 1.00 0.00 H new ATOM 75 N CYS A 6 -8.997 -1.219 2.460 1.00 0.00 N ATOM 76 CA CYS A 6 -7.864 -2.132 2.561 1.00 0.00 C ATOM 77 C CYS A 6 -8.323 -3.581 2.524 1.00 0.00 C ATOM 78 O CYS A 6 -7.976 -4.379 3.396 1.00 0.00 O ATOM 79 CB CYS A 6 -7.039 -1.868 3.829 1.00 0.00 C ATOM 80 SG CYS A 6 -7.700 -0.570 4.924 1.00 0.00 S ATOM 0 H CYS A 6 -9.439 -0.986 3.349 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.225 -1.949 1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.965 -2.796 4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.026 -1.592 3.534 1.00 0.00 H new ATOM 85 N ILE A 7 -9.098 -3.912 1.501 1.00 0.00 N ATOM 86 CA ILE A 7 -9.602 -5.261 1.331 1.00 0.00 C ATOM 87 C ILE A 7 -9.701 -5.619 -0.147 1.00 0.00 C ATOM 88 O ILE A 7 -10.727 -5.389 -0.786 1.00 0.00 O ATOM 89 CB ILE A 7 -10.983 -5.424 1.982 1.00 0.00 C ATOM 90 CG1 ILE A 7 -10.855 -5.429 3.507 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.654 -6.702 1.489 1.00 0.00 C ATOM 92 CD1 ILE A 7 -10.645 -6.808 4.096 1.00 0.00 C ATOM 0 H ILE A 7 -9.391 -3.259 0.774 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.898 -5.934 1.820 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.608 -4.578 1.695 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.020 -4.790 3.795 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.755 -4.992 3.940 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.632 -6.804 1.959 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.775 -6.655 0.407 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.035 -7.561 1.748 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.563 -6.732 5.180 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.491 -7.446 3.840 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -9.729 -7.240 3.693 1.00 0.00 H new ATOM 104 N CYS A 8 -8.631 -6.188 -0.676 1.00 0.00 N ATOM 105 CA CYS A 8 -8.587 -6.593 -2.071 1.00 0.00 C ATOM 106 C CYS A 8 -8.467 -8.105 -2.167 1.00 0.00 C ATOM 107 O CYS A 8 -9.069 -8.742 -3.032 1.00 0.00 O ATOM 108 CB CYS A 8 -7.406 -5.931 -2.771 1.00 0.00 C ATOM 109 SG CYS A 8 -7.873 -4.651 -3.976 1.00 0.00 S ATOM 0 H CYS A 8 -7.775 -6.381 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.508 -6.278 -2.560 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.756 -5.485 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.824 -6.699 -3.281 1.00 0.00 H new ATOM 114 N THR A 9 -7.679 -8.665 -1.262 1.00 0.00 N ATOM 115 CA THR A 9 -7.454 -10.101 -1.209 1.00 0.00 C ATOM 116 C THR A 9 -6.663 -10.463 0.032 1.00 0.00 C ATOM 117 O THR A 9 -6.536 -9.666 0.963 1.00 0.00 O ATOM 118 CB THR A 9 -6.685 -10.566 -2.446 1.00 0.00 C ATOM 119 OG1 THR A 9 -6.483 -11.969 -2.415 1.00 0.00 O ATOM 120 CG2 THR A 9 -5.331 -9.907 -2.587 1.00 0.00 C ATOM 0 H THR A 9 -7.179 -8.139 -0.546 1.00 0.00 H new ATOM 0 HA THR A 9 -8.424 -10.596 -1.179 1.00 0.00 H new ATOM 0 HB THR A 9 -7.302 -10.278 -3.297 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.991 -12.246 -3.216 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.837 -10.280 -3.484 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.458 -8.827 -2.665 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.721 -10.138 -1.714 1.00 0.00 H new ATOM 128 N MET A 10 -6.101 -11.656 0.016 1.00 0.00 N ATOM 129 CA MET A 10 -5.277 -12.126 1.112 1.00 0.00 C ATOM 130 C MET A 10 -3.954 -12.640 0.568 1.00 0.00 C ATOM 131 O MET A 10 -3.214 -13.345 1.254 1.00 0.00 O ATOM 132 CB MET A 10 -5.993 -13.220 1.907 1.00 0.00 C ATOM 133 CG MET A 10 -6.207 -12.866 3.369 1.00 0.00 C ATOM 134 SD MET A 10 -4.802 -13.320 4.405 1.00 0.00 S ATOM 135 CE MET A 10 -5.626 -13.683 5.952 1.00 0.00 C ATOM 0 H MET A 10 -6.201 -12.322 -0.750 1.00 0.00 H new ATOM 0 HA MET A 10 -5.088 -11.294 1.790 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.960 -13.420 1.445 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.413 -14.141 1.846 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.387 -11.795 3.457 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.101 -13.371 3.734 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.888 -13.980 6.697 1.00 0.00 H new ATOM 0 HE2 MET A 10 -6.155 -12.796 6.299 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.338 -14.495 5.803 1.00 0.00 H new ATOM 145 N GLN A 11 -3.660 -12.265 -0.673 1.00 0.00 N ATOM 146 CA GLN A 11 -2.421 -12.670 -1.319 1.00 0.00 C ATOM 147 C GLN A 11 -1.254 -11.889 -0.740 1.00 0.00 C ATOM 148 O GLN A 11 -0.566 -11.156 -1.451 1.00 0.00 O ATOM 149 CB GLN A 11 -2.505 -12.454 -2.830 1.00 0.00 C ATOM 150 CG GLN A 11 -2.191 -13.702 -3.639 1.00 0.00 C ATOM 151 CD GLN A 11 -2.870 -13.703 -4.994 1.00 0.00 C ATOM 152 OE1 GLN A 11 -2.242 -13.427 -6.016 1.00 0.00 O ATOM 153 NE2 GLN A 11 -4.160 -14.019 -5.010 1.00 0.00 N ATOM 0 H GLN A 11 -4.265 -11.681 -1.250 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.264 -13.732 -1.133 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.507 -12.108 -3.084 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.812 -11.662 -3.115 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.113 -13.780 -3.777 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.505 -14.583 -3.079 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.642 -14.241 -4.139 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.669 -14.040 -5.894 1.00 0.00 H new ATOM 162 N TYR A 12 -1.064 -12.051 0.566 1.00 0.00 N ATOM 163 CA TYR A 12 -0.004 -11.373 1.305 1.00 0.00 C ATOM 164 C TYR A 12 1.119 -10.886 0.398 1.00 0.00 C ATOM 165 O TYR A 12 2.142 -11.553 0.244 1.00 0.00 O ATOM 166 CB TYR A 12 0.564 -12.300 2.380 1.00 0.00 C ATOM 167 CG TYR A 12 1.229 -11.563 3.521 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.508 -10.676 4.310 1.00 0.00 C ATOM 169 CD2 TYR A 12 2.574 -11.752 3.808 1.00 0.00 C ATOM 170 CE1 TYR A 12 1.111 -9.999 5.354 1.00 0.00 C ATOM 171 CE2 TYR A 12 3.183 -11.078 4.850 1.00 0.00 C ATOM 172 CZ TYR A 12 2.446 -10.203 5.620 1.00 0.00 C ATOM 173 OH TYR A 12 3.047 -9.530 6.658 1.00 0.00 O ATOM 0 H TYR A 12 -1.644 -12.659 1.144 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.451 -10.495 1.771 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.241 -12.919 2.777 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.288 -12.974 1.922 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.540 -10.513 4.105 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.154 -12.437 3.207 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.537 -9.313 5.959 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.231 -11.236 5.060 1.00 0.00 H new ATOM 0 HH TYR A 12 3.991 -9.788 6.712 1.00 0.00 H new ATOM 183 N ASP A 13 0.928 -9.704 -0.175 1.00 0.00 N ATOM 184 CA ASP A 13 1.926 -9.096 -1.037 1.00 0.00 C ATOM 185 C ASP A 13 2.437 -7.833 -0.365 1.00 0.00 C ATOM 186 O ASP A 13 2.313 -6.732 -0.901 1.00 0.00 O ATOM 187 CB ASP A 13 1.330 -8.765 -2.407 1.00 0.00 C ATOM 188 CG ASP A 13 2.384 -8.659 -3.493 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.461 -9.273 -3.337 1.00 0.00 O ATOM 190 OD2 ASP A 13 2.134 -7.962 -4.498 1.00 0.00 O ATOM 0 H ASP A 13 0.083 -9.146 -0.055 1.00 0.00 H new ATOM 0 HA ASP A 13 2.748 -9.794 -1.193 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.608 -9.535 -2.680 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.784 -7.824 -2.343 1.00 0.00 H new ATOM 195 N PRO A 14 3.002 -7.983 0.843 1.00 0.00 N ATOM 196 CA PRO A 14 3.515 -6.860 1.619 1.00 0.00 C ATOM 197 C PRO A 14 4.512 -6.029 0.835 1.00 0.00 C ATOM 198 O PRO A 14 5.697 -6.356 0.759 1.00 0.00 O ATOM 199 CB PRO A 14 4.180 -7.513 2.835 1.00 0.00 C ATOM 200 CG PRO A 14 4.308 -8.958 2.487 1.00 0.00 C ATOM 201 CD PRO A 14 3.173 -9.256 1.549 1.00 0.00 C ATOM 0 HA PRO A 14 2.722 -6.165 1.893 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.155 -7.069 3.035 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.577 -7.377 3.733 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.269 -9.163 2.015 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.252 -9.581 3.379 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.415 -10.070 0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.270 -9.547 2.085 1.00 0.00 H new ATOM 209 N VAL A 15 4.014 -4.953 0.246 1.00 0.00 N ATOM 210 CA VAL A 15 4.828 -4.063 -0.541 1.00 0.00 C ATOM 211 C VAL A 15 5.249 -2.862 0.271 1.00 0.00 C ATOM 212 O VAL A 15 4.427 -2.169 0.870 1.00 0.00 O ATOM 213 CB VAL A 15 4.067 -3.593 -1.784 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.693 -4.779 -2.657 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.829 -2.804 -1.382 1.00 0.00 C ATOM 0 H VAL A 15 3.033 -4.679 0.305 1.00 0.00 H new ATOM 0 HA VAL A 15 5.717 -4.613 -0.850 1.00 0.00 H new ATOM 0 HB VAL A 15 4.716 -2.936 -2.363 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.153 -4.428 -3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.598 -5.299 -2.971 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.060 -5.462 -2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.299 -2.477 -2.277 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.173 -3.436 -0.783 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.126 -1.933 -0.798 1.00 0.00 H new ATOM 225 N CYS A 16 6.541 -2.624 0.272 1.00 0.00 N ATOM 226 CA CYS A 16 7.112 -1.515 0.988 1.00 0.00 C ATOM 227 C CYS A 16 6.918 -0.231 0.210 1.00 0.00 C ATOM 228 O CYS A 16 7.424 -0.078 -0.903 1.00 0.00 O ATOM 229 CB CYS A 16 8.580 -1.784 1.259 1.00 0.00 C ATOM 230 SG CYS A 16 9.020 -1.746 3.027 1.00 0.00 S ATOM 0 H CYS A 16 7.223 -3.197 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 16 6.603 -1.400 1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.843 -2.759 0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.179 -1.044 0.729 1.00 0.00 H new ATOM 235 N GLY A 17 6.160 0.686 0.798 1.00 0.00 N ATOM 236 CA GLY A 17 5.890 1.934 0.139 1.00 0.00 C ATOM 237 C GLY A 17 6.690 3.072 0.704 1.00 0.00 C ATOM 238 O GLY A 17 6.858 3.193 1.934 1.00 0.00 O ATOM 0 H GLY A 17 5.731 0.581 1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.109 1.834 -0.924 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.828 2.164 0.225 1.00 0.00 H new ATOM 242 N SER A 18 7.189 3.895 -0.211 1.00 0.00 N ATOM 243 CA SER A 18 7.990 5.044 0.136 1.00 0.00 C ATOM 244 C SER A 18 7.344 5.819 1.259 1.00 0.00 C ATOM 245 O SER A 18 6.454 6.645 1.041 1.00 0.00 O ATOM 246 CB SER A 18 8.207 5.943 -1.080 1.00 0.00 C ATOM 247 OG SER A 18 8.729 7.203 -0.698 1.00 0.00 O ATOM 0 H SER A 18 7.045 3.777 -1.214 1.00 0.00 H new ATOM 0 HA SER A 18 8.964 4.690 0.475 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.892 5.459 -1.776 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.263 6.082 -1.606 1.00 0.00 H new ATOM 0 HG SER A 18 8.860 7.758 -1.495 1.00 0.00 H new ATOM 253 N ASP A 19 7.808 5.520 2.456 1.00 0.00 N ATOM 254 CA ASP A 19 7.317 6.143 3.670 1.00 0.00 C ATOM 255 C ASP A 19 7.786 5.337 4.872 1.00 0.00 C ATOM 256 O ASP A 19 7.880 5.849 5.987 1.00 0.00 O ATOM 257 CB ASP A 19 5.791 6.230 3.650 1.00 0.00 C ATOM 258 CG ASP A 19 5.294 7.661 3.721 1.00 0.00 C ATOM 259 OD1 ASP A 19 5.095 8.163 4.846 1.00 0.00 O ATOM 260 OD2 ASP A 19 5.106 8.278 2.652 1.00 0.00 O ATOM 0 H ASP A 19 8.543 4.831 2.615 1.00 0.00 H new ATOM 0 HA ASP A 19 7.712 7.157 3.738 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.415 5.762 2.740 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.386 5.665 4.490 1.00 0.00 H new ATOM 265 N GLY A 20 8.078 4.062 4.626 1.00 0.00 N ATOM 266 CA GLY A 20 8.532 3.185 5.676 1.00 0.00 C ATOM 267 C GLY A 20 7.423 2.287 6.157 1.00 0.00 C ATOM 268 O GLY A 20 7.359 1.948 7.340 1.00 0.00 O ATOM 0 H GLY A 20 8.005 3.624 3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.362 2.579 5.313 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.910 3.777 6.509 1.00 0.00 H new ATOM 272 N ILE A 21 6.529 1.911 5.246 1.00 0.00 N ATOM 273 CA ILE A 21 5.409 1.057 5.623 1.00 0.00 C ATOM 274 C ILE A 21 5.254 -0.140 4.693 1.00 0.00 C ATOM 275 O ILE A 21 5.223 0.007 3.471 1.00 0.00 O ATOM 276 CB ILE A 21 4.089 1.848 5.635 1.00 0.00 C ATOM 277 CG1 ILE A 21 4.112 2.912 6.732 1.00 0.00 C ATOM 278 CG2 ILE A 21 2.909 0.907 5.823 1.00 0.00 C ATOM 279 CD1 ILE A 21 4.217 2.340 8.130 1.00 0.00 C ATOM 0 H ILE A 21 6.557 2.178 4.262 1.00 0.00 H new ATOM 0 HA ILE A 21 5.632 0.691 6.625 1.00 0.00 H new ATOM 0 HB ILE A 21 3.977 2.351 4.674 1.00 0.00 H new ATOM 0 HG12 ILE A 21 4.954 3.582 6.559 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.206 3.514 6.662 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.983 1.482 5.829 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.884 0.187 5.005 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.014 0.377 6.770 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.228 3.153 8.856 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.362 1.692 8.323 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.137 1.762 8.219 1.00 0.00 H new ATOM 291 N THR A 22 5.129 -1.326 5.287 1.00 0.00 N ATOM 292 CA THR A 22 4.944 -2.547 4.516 1.00 0.00 C ATOM 293 C THR A 22 3.460 -2.852 4.392 1.00 0.00 C ATOM 294 O THR A 22 2.837 -3.372 5.317 1.00 0.00 O ATOM 295 CB THR A 22 5.671 -3.724 5.164 1.00 0.00 C ATOM 296 OG1 THR A 22 6.790 -3.279 5.909 1.00 0.00 O ATOM 297 CG2 THR A 22 6.158 -4.737 4.153 1.00 0.00 C ATOM 0 H THR A 22 5.153 -1.464 6.297 1.00 0.00 H new ATOM 0 HA THR A 22 5.369 -2.396 3.524 1.00 0.00 H new ATOM 0 HB THR A 22 4.939 -4.201 5.816 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.239 -4.049 6.316 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.667 -5.551 4.670 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.308 -5.134 3.598 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.851 -4.257 3.462 1.00 0.00 H new ATOM 305 N TYR A 23 2.898 -2.497 3.250 1.00 0.00 N ATOM 306 CA TYR A 23 1.481 -2.695 2.996 1.00 0.00 C ATOM 307 C TYR A 23 1.183 -4.112 2.524 1.00 0.00 C ATOM 308 O TYR A 23 1.705 -4.559 1.507 1.00 0.00 O ATOM 309 CB TYR A 23 1.022 -1.665 1.978 1.00 0.00 C ATOM 310 CG TYR A 23 1.467 -0.269 2.350 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.750 0.494 3.265 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.625 0.275 1.807 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.173 1.762 3.618 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.052 1.541 2.161 1.00 0.00 C ATOM 315 CZ TYR A 23 2.322 2.280 3.063 1.00 0.00 C ATOM 316 OH TYR A 23 2.747 3.541 3.417 1.00 0.00 O ATOM 0 H TYR A 23 3.406 -2.066 2.477 1.00 0.00 H new ATOM 0 HA TYR A 23 0.929 -2.561 3.927 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.419 -1.923 0.996 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.065 -1.691 1.900 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.150 0.091 3.706 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.200 -0.301 1.097 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.604 2.345 4.327 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.955 1.948 1.731 1.00 0.00 H new ATOM 0 HH TYR A 23 2.467 3.734 4.336 1.00 0.00 H new ATOM 326 N GLY A 24 0.323 -4.799 3.273 1.00 0.00 N ATOM 327 CA GLY A 24 -0.056 -6.163 2.946 1.00 0.00 C ATOM 328 C GLY A 24 -0.158 -6.388 1.460 1.00 0.00 C ATOM 329 O GLY A 24 0.077 -7.488 0.969 1.00 0.00 O ATOM 0 H GLY A 24 -0.123 -4.428 4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.677 -6.852 3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.014 -6.393 3.413 1.00 0.00 H new ATOM 333 N ASN A 25 -0.496 -5.332 0.748 1.00 0.00 N ATOM 334 CA ASN A 25 -0.617 -5.392 -0.704 1.00 0.00 C ATOM 335 C ASN A 25 -0.858 -4.005 -1.292 1.00 0.00 C ATOM 336 O ASN A 25 -1.365 -3.109 -0.619 1.00 0.00 O ATOM 337 CB ASN A 25 -1.722 -6.368 -1.140 1.00 0.00 C ATOM 338 CG ASN A 25 -2.924 -6.379 -0.215 1.00 0.00 C ATOM 339 OD1 ASN A 25 -3.542 -5.342 0.024 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.274 -7.561 0.299 1.00 0.00 N ATOM 0 H ASN A 25 -0.694 -4.415 1.149 1.00 0.00 H new ATOM 0 HA ASN A 25 0.329 -5.768 -1.093 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.051 -6.105 -2.146 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.306 -7.374 -1.193 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.083 -7.629 0.917 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.733 -8.396 0.074 1.00 0.00 H new ATOM 347 N ALA A 26 -0.478 -3.836 -2.554 1.00 0.00 N ATOM 348 CA ALA A 26 -0.639 -2.561 -3.247 1.00 0.00 C ATOM 349 C ALA A 26 -2.041 -2.010 -3.045 1.00 0.00 C ATOM 350 O ALA A 26 -2.266 -0.803 -3.133 1.00 0.00 O ATOM 351 CB ALA A 26 -0.338 -2.725 -4.729 1.00 0.00 C ATOM 0 H ALA A 26 -0.054 -4.570 -3.121 1.00 0.00 H new ATOM 0 HA ALA A 26 0.069 -1.848 -2.824 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.462 -1.767 -5.234 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.687 -3.072 -4.856 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.024 -3.454 -5.161 1.00 0.00 H new ATOM 357 N CYS A 27 -2.973 -2.902 -2.748 1.00 0.00 N ATOM 358 CA CYS A 27 -4.354 -2.507 -2.502 1.00 0.00 C ATOM 359 C CYS A 27 -4.454 -1.948 -1.100 1.00 0.00 C ATOM 360 O CYS A 27 -4.901 -0.821 -0.898 1.00 0.00 O ATOM 361 CB CYS A 27 -5.308 -3.680 -2.696 1.00 0.00 C ATOM 362 SG CYS A 27 -6.123 -3.691 -4.326 1.00 0.00 S ATOM 0 H CYS A 27 -2.800 -3.904 -2.671 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.646 -1.742 -3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.757 -4.612 -2.568 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.070 -3.651 -1.917 1.00 0.00 H new ATOM 367 N MET A 28 -3.962 -2.710 -0.132 1.00 0.00 N ATOM 368 CA MET A 28 -3.929 -2.232 1.237 1.00 0.00 C ATOM 369 C MET A 28 -3.384 -0.822 1.185 1.00 0.00 C ATOM 370 O MET A 28 -3.891 0.101 1.822 1.00 0.00 O ATOM 371 CB MET A 28 -3.002 -3.102 2.072 1.00 0.00 C ATOM 372 CG MET A 28 -3.640 -4.389 2.570 1.00 0.00 C ATOM 373 SD MET A 28 -3.405 -4.644 4.339 1.00 0.00 S ATOM 374 CE MET A 28 -3.569 -6.425 4.440 1.00 0.00 C ATOM 0 H MET A 28 -3.586 -3.648 -0.269 1.00 0.00 H new ATOM 0 HA MET A 28 -4.921 -2.264 1.687 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.122 -3.351 1.478 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.655 -2.526 2.930 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.707 -4.370 2.349 1.00 0.00 H new ATOM 0 HG3 MET A 28 -3.217 -5.233 2.026 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.694 -6.843 4.937 1.00 0.00 H new ATOM 0 HE2 MET A 28 -4.464 -6.676 5.009 1.00 0.00 H new ATOM 0 HE3 MET A 28 -3.650 -6.841 3.436 1.00 0.00 H new ATOM 384 N LEU A 29 -2.359 -0.683 0.350 1.00 0.00 N ATOM 385 CA LEU A 29 -1.722 0.587 0.099 1.00 0.00 C ATOM 386 C LEU A 29 -2.762 1.605 -0.286 1.00 0.00 C ATOM 387 O LEU A 29 -2.875 2.667 0.319 1.00 0.00 O ATOM 388 CB LEU A 29 -0.728 0.430 -1.039 1.00 0.00 C ATOM 389 CG LEU A 29 0.707 0.814 -0.707 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.429 1.251 -1.963 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.743 1.932 0.326 1.00 0.00 C ATOM 0 H LEU A 29 -1.951 -1.459 -0.171 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.204 0.920 0.999 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.741 -0.608 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.064 1.037 -1.879 1.00 0.00 H new ATOM 0 HG LEU A 29 1.208 -0.059 -0.288 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.455 1.524 -1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.434 0.433 -2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.918 2.112 -2.395 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.779 2.190 0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.228 2.808 -0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.249 1.600 1.239 1.00 0.00 H new ATOM 403 N LEU A 30 -3.533 1.256 -1.296 1.00 0.00 N ATOM 404 CA LEU A 30 -4.591 2.124 -1.753 1.00 0.00 C ATOM 405 C LEU A 30 -5.393 2.584 -0.547 1.00 0.00 C ATOM 406 O LEU A 30 -5.895 3.707 -0.509 1.00 0.00 O ATOM 407 CB LEU A 30 -5.482 1.391 -2.757 1.00 0.00 C ATOM 408 CG LEU A 30 -5.009 1.467 -4.208 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.544 0.288 -5.006 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.439 2.780 -4.843 1.00 0.00 C ATOM 0 H LEU A 30 -3.445 0.381 -1.812 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.170 2.993 -2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.548 0.343 -2.465 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.489 1.803 -2.696 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.920 1.423 -4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.197 0.359 -6.037 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.185 -0.642 -4.566 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.634 0.301 -4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.093 2.815 -5.876 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.526 2.856 -4.822 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.007 3.612 -4.287 1.00 0.00 H new ATOM 422 N CYS A 31 -5.472 1.714 0.460 1.00 0.00 N ATOM 423 CA CYS A 31 -6.177 2.054 1.687 1.00 0.00 C ATOM 424 C CYS A 31 -5.309 2.981 2.522 1.00 0.00 C ATOM 425 O CYS A 31 -5.806 3.860 3.225 1.00 0.00 O ATOM 426 CB CYS A 31 -6.528 0.798 2.485 1.00 0.00 C ATOM 427 SG CYS A 31 -7.849 1.053 3.714 1.00 0.00 S ATOM 0 H CYS A 31 -5.061 0.781 0.448 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.109 2.557 1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.835 0.013 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.633 0.441 2.996 1.00 0.00 H new ATOM 432 N ALA A 32 -3.998 2.793 2.407 1.00 0.00 N ATOM 433 CA ALA A 32 -3.039 3.621 3.111 1.00 0.00 C ATOM 434 C ALA A 32 -3.147 5.051 2.612 1.00 0.00 C ATOM 435 O ALA A 32 -3.437 5.968 3.377 1.00 0.00 O ATOM 436 CB ALA A 32 -1.629 3.085 2.913 1.00 0.00 C ATOM 0 H ALA A 32 -3.578 2.067 1.827 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.258 3.600 4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.921 3.718 3.448 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.569 2.067 3.298 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.385 3.085 1.851 1.00 0.00 H new ATOM 442 N SER A 33 -2.942 5.228 1.313 1.00 0.00 N ATOM 443 CA SER A 33 -3.049 6.548 0.709 1.00 0.00 C ATOM 444 C SER A 33 -4.480 7.067 0.826 1.00 0.00 C ATOM 445 O SER A 33 -4.741 8.253 0.631 1.00 0.00 O ATOM 446 CB SER A 33 -2.642 6.493 -0.765 1.00 0.00 C ATOM 447 OG SER A 33 -1.922 7.655 -1.139 1.00 0.00 O ATOM 0 H SER A 33 -2.703 4.480 0.662 1.00 0.00 H new ATOM 0 HA SER A 33 -2.378 7.225 1.238 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.030 5.609 -0.944 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.531 6.396 -1.388 1.00 0.00 H new ATOM 0 HG SER A 33 -1.672 7.595 -2.085 1.00 0.00 H new ATOM 453 N ALA A 34 -5.405 6.157 1.128 1.00 0.00 N ATOM 454 CA ALA A 34 -6.818 6.503 1.249 1.00 0.00 C ATOM 455 C ALA A 34 -7.207 6.911 2.671 1.00 0.00 C ATOM 456 O ALA A 34 -8.176 7.646 2.862 1.00 0.00 O ATOM 457 CB ALA A 34 -7.672 5.330 0.794 1.00 0.00 C ATOM 0 H ALA A 34 -5.199 5.172 1.294 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.995 7.368 0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.726 5.591 0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.445 5.096 -0.246 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.458 4.461 1.416 1.00 0.00 H new ATOM 463 N ARG A 35 -6.476 6.422 3.670 1.00 0.00 N ATOM 464 CA ARG A 35 -6.794 6.743 5.062 1.00 0.00 C ATOM 465 C ARG A 35 -5.568 7.199 5.852 1.00 0.00 C ATOM 466 O ARG A 35 -5.576 7.174 7.082 1.00 0.00 O ATOM 467 CB ARG A 35 -7.422 5.530 5.751 1.00 0.00 C ATOM 468 CG ARG A 35 -6.402 4.529 6.266 1.00 0.00 C ATOM 469 CD ARG A 35 -6.833 3.099 5.984 1.00 0.00 C ATOM 470 NE ARG A 35 -8.279 2.930 6.095 1.00 0.00 N ATOM 471 CZ ARG A 35 -8.904 2.673 7.238 1.00 0.00 C ATOM 472 NH1 ARG A 35 -8.211 2.557 8.363 1.00 0.00 N ATOM 473 NH2 ARG A 35 -10.222 2.532 7.259 1.00 0.00 N ATOM 0 H ARG A 35 -5.670 5.810 3.546 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.501 7.572 5.043 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.035 5.873 6.584 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.089 5.029 5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.436 4.718 5.797 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.267 4.665 7.339 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.511 2.814 4.982 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.335 2.426 6.682 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.840 3.014 5.247 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.197 2.665 8.351 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.692 2.360 9.240 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.758 2.621 6.396 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.700 2.335 8.138 1.00 0.00 H new ATOM 487 N SER A 36 -4.519 7.616 5.153 1.00 0.00 N ATOM 488 CA SER A 36 -3.309 8.071 5.810 1.00 0.00 C ATOM 489 C SER A 36 -3.202 9.596 5.729 1.00 0.00 C ATOM 490 O SER A 36 -4.074 10.308 6.226 1.00 0.00 O ATOM 491 CB SER A 36 -2.097 7.388 5.174 1.00 0.00 C ATOM 492 OG SER A 36 -0.928 7.583 5.952 1.00 0.00 O ATOM 0 H SER A 36 -4.486 7.647 4.134 1.00 0.00 H new ATOM 0 HA SER A 36 -3.341 7.801 6.866 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.292 6.321 5.069 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.939 7.784 4.171 1.00 0.00 H new ATOM 0 HG SER A 36 -0.170 7.134 5.522 1.00 0.00 H new ATOM 498 N ASP A 37 -2.141 10.098 5.105 1.00 0.00 N ATOM 499 CA ASP A 37 -1.951 11.541 4.972 1.00 0.00 C ATOM 500 C ASP A 37 -0.656 11.879 4.232 1.00 0.00 C ATOM 501 O ASP A 37 -0.100 12.963 4.409 1.00 0.00 O ATOM 502 CB ASP A 37 -1.937 12.193 6.352 1.00 0.00 C ATOM 503 CG ASP A 37 -0.886 11.590 7.264 1.00 0.00 C ATOM 504 OD1 ASP A 37 0.299 11.564 6.870 1.00 0.00 O ATOM 505 OD2 ASP A 37 -1.249 11.142 8.373 1.00 0.00 O ATOM 0 H ASP A 37 -1.403 9.532 4.685 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.784 11.930 4.386 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -1.751 13.262 6.244 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -2.919 12.085 6.812 1.00 0.00 H new ATOM 510 N THR A 38 -0.178 10.956 3.403 1.00 0.00 N ATOM 511 CA THR A 38 1.046 11.172 2.645 1.00 0.00 C ATOM 512 C THR A 38 1.128 10.201 1.476 1.00 0.00 C ATOM 513 O THR A 38 1.270 8.994 1.672 1.00 0.00 O ATOM 514 CB THR A 38 2.271 11.008 3.548 1.00 0.00 C ATOM 515 OG1 THR A 38 2.052 11.618 4.807 1.00 0.00 O ATOM 516 CG2 THR A 38 3.530 11.608 2.961 1.00 0.00 C ATOM 0 H THR A 38 -0.621 10.052 3.240 1.00 0.00 H new ATOM 0 HA THR A 38 1.031 12.190 2.255 1.00 0.00 H new ATOM 0 HB THR A 38 2.413 9.932 3.650 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.512 12.427 4.689 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.361 11.458 3.651 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.755 11.124 2.011 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.383 12.676 2.798 1.00 0.00 H new ATOM 524 N PRO A 39 1.038 10.714 0.242 1.00 0.00 N ATOM 525 CA PRO A 39 1.102 9.885 -0.964 1.00 0.00 C ATOM 526 C PRO A 39 2.313 8.960 -0.964 1.00 0.00 C ATOM 527 O PRO A 39 3.406 9.353 -1.372 1.00 0.00 O ATOM 528 CB PRO A 39 1.208 10.912 -2.092 1.00 0.00 C ATOM 529 CG PRO A 39 0.543 12.128 -1.546 1.00 0.00 C ATOM 530 CD PRO A 39 0.865 12.143 -0.078 1.00 0.00 C ATOM 0 HA PRO A 39 0.241 9.223 -1.054 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.248 11.110 -2.353 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.713 10.561 -2.998 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.911 13.029 -2.037 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -0.534 12.092 -1.710 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.769 12.715 0.130 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.062 12.592 0.506 1.00 0.00 H new ATOM 538 N ILE A 40 2.109 7.727 -0.507 1.00 0.00 N ATOM 539 CA ILE A 40 3.178 6.748 -0.458 1.00 0.00 C ATOM 540 C ILE A 40 3.670 6.431 -1.859 1.00 0.00 C ATOM 541 O ILE A 40 2.925 6.559 -2.830 1.00 0.00 O ATOM 542 CB ILE A 40 2.709 5.448 0.215 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.433 4.934 -0.468 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.496 5.673 1.706 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.166 5.139 0.340 1.00 0.00 C ATOM 0 H ILE A 40 1.210 7.387 -0.166 1.00 0.00 H new ATOM 0 HA ILE A 40 3.990 7.177 0.129 1.00 0.00 H new ATOM 0 HB ILE A 40 3.480 4.685 0.103 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.322 5.436 -1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.549 3.870 -0.676 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.164 4.744 2.170 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.432 5.993 2.163 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.739 6.443 1.853 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.687 4.748 -0.215 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.252 4.613 1.291 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.021 6.203 0.526 1.00 0.00 H new ATOM 557 N GLU A 41 4.923 6.019 -1.966 1.00 0.00 N ATOM 558 CA GLU A 41 5.490 5.690 -3.267 1.00 0.00 C ATOM 559 C GLU A 41 6.228 4.360 -3.222 1.00 0.00 C ATOM 560 O GLU A 41 7.411 4.306 -2.886 1.00 0.00 O ATOM 561 CB GLU A 41 6.422 6.804 -3.736 1.00 0.00 C ATOM 562 CG GLU A 41 5.742 7.809 -4.647 1.00 0.00 C ATOM 563 CD GLU A 41 6.692 8.883 -5.141 1.00 0.00 C ATOM 564 OE1 GLU A 41 7.320 9.552 -4.295 1.00 0.00 O ATOM 565 OE2 GLU A 41 6.810 9.051 -6.373 1.00 0.00 O ATOM 0 H GLU A 41 5.562 5.905 -1.179 1.00 0.00 H new ATOM 0 HA GLU A 41 4.671 5.595 -3.980 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.822 7.325 -2.866 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.269 6.363 -4.261 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.313 7.287 -5.502 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.916 8.278 -4.113 1.00 0.00 H new ATOM 572 N LEU A 42 5.514 3.289 -3.556 1.00 0.00 N ATOM 573 CA LEU A 42 6.092 1.949 -3.549 1.00 0.00 C ATOM 574 C LEU A 42 7.561 1.982 -3.923 1.00 0.00 C ATOM 575 O LEU A 42 8.000 2.831 -4.699 1.00 0.00 O ATOM 576 CB LEU A 42 5.338 1.032 -4.507 1.00 0.00 C ATOM 577 CG LEU A 42 4.604 -0.147 -3.858 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.486 -1.384 -3.865 1.00 0.00 C ATOM 579 CD2 LEU A 42 4.177 0.191 -2.436 1.00 0.00 C ATOM 0 H LEU A 42 4.534 3.323 -3.835 1.00 0.00 H new ATOM 0 HA LEU A 42 6.001 1.558 -2.535 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.612 1.630 -5.057 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.045 0.639 -5.237 1.00 0.00 H new ATOM 0 HG LEU A 42 3.706 -0.351 -4.441 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.953 -2.214 -3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.739 -1.644 -4.893 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.400 -1.182 -3.306 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.659 -0.663 -1.999 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.057 0.426 -1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.509 1.052 -2.452 1.00 0.00 H new ATOM 591 N VAL A 43 8.315 1.050 -3.364 1.00 0.00 N ATOM 592 CA VAL A 43 9.746 0.973 -3.639 1.00 0.00 C ATOM 593 C VAL A 43 10.224 -0.470 -3.728 1.00 0.00 C ATOM 594 O VAL A 43 11.070 -0.801 -4.560 1.00 0.00 O ATOM 595 CB VAL A 43 10.574 1.707 -2.571 1.00 0.00 C ATOM 596 CG1 VAL A 43 11.953 2.052 -3.114 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.853 2.959 -2.099 1.00 0.00 C ATOM 0 H VAL A 43 7.966 0.339 -2.721 1.00 0.00 H new ATOM 0 HA VAL A 43 9.896 1.461 -4.602 1.00 0.00 H new ATOM 0 HB VAL A 43 10.697 1.044 -1.714 1.00 0.00 H new ATOM 0 HG11 VAL A 43 12.527 2.571 -2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.472 1.136 -3.398 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.849 2.696 -3.987 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.456 3.463 -1.344 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.696 3.629 -2.944 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.889 2.684 -1.670 1.00 0.00 H new ATOM 607 N HIS A 44 9.685 -1.325 -2.870 1.00 0.00 N ATOM 608 CA HIS A 44 10.067 -2.728 -2.863 1.00 0.00 C ATOM 609 C HIS A 44 8.910 -3.591 -2.392 1.00 0.00 C ATOM 610 O HIS A 44 8.447 -3.447 -1.267 1.00 0.00 O ATOM 611 CB HIS A 44 11.288 -2.952 -1.968 1.00 0.00 C ATOM 612 CG HIS A 44 11.678 -1.747 -1.170 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.447 -0.720 -1.679 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.396 -1.405 0.108 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.620 0.200 -0.746 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.994 -0.190 0.345 1.00 0.00 N ATOM 0 H HIS A 44 8.985 -1.072 -2.173 1.00 0.00 H new ATOM 0 HA HIS A 44 10.327 -3.014 -3.882 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.081 -3.777 -1.286 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.132 -3.255 -2.588 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.810 -1.979 0.811 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.180 1.117 -0.859 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.959 0.326 1.224 1.00 0.00 H new ATOM 625 N LYS A 45 8.441 -4.475 -3.266 1.00 0.00 N ATOM 626 CA LYS A 45 7.322 -5.357 -2.949 1.00 0.00 C ATOM 627 C LYS A 45 7.707 -6.402 -1.903 1.00 0.00 C ATOM 628 O LYS A 45 7.729 -7.599 -2.185 1.00 0.00 O ATOM 629 CB LYS A 45 6.823 -6.045 -4.220 1.00 0.00 C ATOM 630 CG LYS A 45 6.370 -5.072 -5.296 1.00 0.00 C ATOM 631 CD LYS A 45 7.209 -5.206 -6.557 1.00 0.00 C ATOM 632 CE LYS A 45 6.389 -5.751 -7.714 1.00 0.00 C ATOM 633 NZ LYS A 45 6.872 -7.090 -8.153 1.00 0.00 N ATOM 0 H LYS A 45 8.820 -4.600 -4.204 1.00 0.00 H new ATOM 0 HA LYS A 45 6.523 -4.746 -2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.619 -6.673 -4.620 1.00 0.00 H new ATOM 0 HB3 LYS A 45 5.994 -6.705 -3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.322 -5.253 -5.534 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.439 -4.052 -4.918 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.620 -4.233 -6.827 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.054 -5.867 -6.365 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.343 -5.822 -7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.436 -5.055 -8.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.287 -7.428 -8.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.863 -7.018 -8.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.804 -7.760 -7.361 1.00 0.00 H new ATOM 647 N GLY A 46 8.001 -5.939 -0.693 1.00 0.00 N ATOM 648 CA GLY A 46 8.373 -6.831 0.384 1.00 0.00 C ATOM 649 C GLY A 46 8.624 -6.069 1.664 1.00 0.00 C ATOM 650 O GLY A 46 8.227 -4.911 1.787 1.00 0.00 O ATOM 0 H GLY A 46 7.987 -4.951 -0.440 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.581 -7.563 0.543 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.269 -7.386 0.107 1.00 0.00 H new ATOM 654 N ARG A 47 9.291 -6.702 2.617 1.00 0.00 N ATOM 655 CA ARG A 47 9.588 -6.046 3.879 1.00 0.00 C ATOM 656 C ARG A 47 10.868 -5.236 3.769 1.00 0.00 C ATOM 657 O ARG A 47 11.826 -5.458 4.509 1.00 0.00 O ATOM 658 CB ARG A 47 9.704 -7.068 5.010 1.00 0.00 C ATOM 659 CG ARG A 47 8.948 -8.360 4.740 1.00 0.00 C ATOM 660 CD ARG A 47 8.442 -8.988 6.027 1.00 0.00 C ATOM 661 NE ARG A 47 9.388 -9.956 6.576 1.00 0.00 N ATOM 662 CZ ARG A 47 9.357 -10.381 7.835 1.00 0.00 C ATOM 663 NH1 ARG A 47 8.436 -9.920 8.669 1.00 0.00 N ATOM 664 NH2 ARG A 47 10.249 -11.264 8.263 1.00 0.00 N ATOM 0 H ARG A 47 9.634 -7.660 2.541 1.00 0.00 H new ATOM 0 HA ARG A 47 8.765 -5.370 4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.757 -7.300 5.173 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.329 -6.623 5.931 1.00 0.00 H new ATOM 0 HG2 ARG A 47 8.107 -8.159 4.077 1.00 0.00 H new ATOM 0 HG3 ARG A 47 9.601 -9.063 4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.257 -8.206 6.763 1.00 0.00 H new ATOM 0 HD3 ARG A 47 7.488 -9.481 5.839 1.00 0.00 H new ATOM 0 HE ARG A 47 10.112 -10.326 5.960 1.00 0.00 H new ATOM 0 HH11 ARG A 47 7.750 -9.238 8.345 1.00 0.00 H new ATOM 0 HH12 ARG A 47 8.413 -10.247 9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.962 -11.619 7.625 1.00 0.00 H new ATOM 0 HH22 ARG A 47 10.222 -11.588 9.230 1.00 0.00 H new ATOM 678 N CYS A 48 10.868 -4.286 2.842 1.00 0.00 N ATOM 679 CA CYS A 48 12.020 -3.428 2.636 1.00 0.00 C ATOM 680 C CYS A 48 13.320 -4.201 2.839 1.00 0.00 C ATOM 681 O CYS A 48 13.494 -5.244 2.176 1.00 0.00 O ATOM 682 CB CYS A 48 11.950 -2.250 3.602 1.00 0.00 C ATOM 683 SG CYS A 48 10.862 -0.896 3.059 1.00 0.00 S ATOM 684 OXT CYS A 48 14.152 -3.755 3.657 1.00 0.00 O ATOM 0 H CYS A 48 10.081 -4.093 2.222 1.00 0.00 H new ATOM 0 HA CYS A 48 12.006 -3.060 1.610 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.605 -2.611 4.571 1.00 0.00 H new ATOM 0 HB3 CYS A 48 12.956 -1.855 3.748 1.00 0.00 H new