USER MOD reduce.3.24.130724 H: found=0, std=0, add=592, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 592 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 6 HIS : no HD1:sc= -0.0281 X(o=-0.028,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 174:sc= 1.65 USER MOD Single : A 12 ASN : amide:sc= -0.164 K(o=-0.16,f=-0.96) USER MOD Single : A 16 ASN : amide:sc= -9.36! C(o=-9.4!,f=-16!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.0673 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 36 LYS NZ :NH3+ 159:sc= 0.067 (180deg=-0.0731) USER MOD Single : A 41 LYS NZ :NH3+ -124:sc= -0.0344 (180deg=-0.275) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot -150:sc= -0.79 USER MOD Single : A 51 LYS NZ :NH3+ -106:sc= 0 (180deg=-0.0911) USER MOD Single : A 53 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.65) USER MOD Single : A 54 ASN :FLIP amide:sc= -0.0559 F(o=-2!,f=-0.056) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -130:sc= -10.3! (180deg=-15.5!) USER MOD Single : A 66 THR OG1 : rot 180:sc= -0.238 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -0.196 K(o=-0.2,f=-2.3!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= -0.119 (180deg=-0.119) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= -0.0389 (180deg=-0.0389) USER MOD Single : A 76 THR OG1 : rot -61:sc= 1.18 USER MOD Single : A 77 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00532) USER MOD Single : A 80 SER OG : rot -121:sc= 0.679 USER MOD Single : A 90 SER OG : rot 180:sc= -0.312 USER MOD ----------------------------------------------------------------- ATOM 71 N HIS A 6 -7.422 -8.206 -4.112 1.00 0.00 N ATOM 72 CA HIS A 6 -7.170 -7.886 -2.676 1.00 0.00 C ATOM 73 C HIS A 6 -7.806 -6.543 -2.312 1.00 0.00 C ATOM 74 O HIS A 6 -7.319 -5.824 -1.465 1.00 0.00 O ATOM 75 CB HIS A 6 -5.646 -7.811 -2.547 1.00 0.00 C ATOM 76 CG HIS A 6 -5.061 -9.187 -2.698 1.00 0.00 C ATOM 77 ND1 HIS A 6 -4.671 -9.949 -1.606 1.00 0.00 N ATOM 78 CD2 HIS A 6 -4.791 -9.954 -3.804 1.00 0.00 C ATOM 79 CE1 HIS A 6 -4.192 -11.116 -2.076 1.00 0.00 C ATOM 80 NE2 HIS A 6 -4.244 -11.171 -3.410 1.00 0.00 N ATOM 0 HA HIS A 6 -7.600 -8.631 -2.007 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -5.238 -7.146 -3.308 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.373 -7.393 -1.578 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -4.975 -9.657 -4.826 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -3.812 -11.911 -1.451 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -3.947 -11.940 -4.010 1.00 0.00 H new ATOM 88 N THR A 7 -8.896 -6.201 -2.945 1.00 0.00 N ATOM 89 CA THR A 7 -9.565 -4.903 -2.630 1.00 0.00 C ATOM 90 C THR A 7 -10.520 -5.078 -1.447 1.00 0.00 C ATOM 91 O THR A 7 -11.224 -6.062 -1.346 1.00 0.00 O ATOM 92 CB THR A 7 -10.340 -4.541 -3.898 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.430 -4.383 -4.978 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.103 -3.235 -3.676 1.00 0.00 C ATOM 0 H THR A 7 -9.352 -6.762 -3.665 1.00 0.00 H new ATOM 0 HA THR A 7 -8.854 -4.125 -2.352 1.00 0.00 H new ATOM 0 HB THR A 7 -11.047 -5.337 -4.132 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.925 -4.153 -5.792 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.655 -2.978 -4.580 1.00 0.00 H new ATOM 0 HG22 THR A 7 -11.801 -3.357 -2.847 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.398 -2.437 -3.442 1.00 0.00 H new ATOM 102 N CYS A 8 -10.551 -4.130 -0.549 1.00 0.00 N ATOM 103 CA CYS A 8 -11.463 -4.249 0.626 1.00 0.00 C ATOM 104 C CYS A 8 -12.826 -4.782 0.185 1.00 0.00 C ATOM 105 O CYS A 8 -13.166 -4.760 -0.981 1.00 0.00 O ATOM 106 CB CYS A 8 -11.595 -2.828 1.182 1.00 0.00 C ATOM 107 SG CYS A 8 -12.102 -1.701 -0.140 1.00 0.00 S ATOM 0 H CYS A 8 -9.986 -3.281 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.078 -4.941 1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -12.327 -2.810 1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -10.645 -2.503 1.606 1.00 0.00 H new ATOM 112 N ILE A 9 -13.615 -5.252 1.112 1.00 0.00 N ATOM 113 CA ILE A 9 -14.962 -5.777 0.752 1.00 0.00 C ATOM 114 C ILE A 9 -15.947 -4.614 0.662 1.00 0.00 C ATOM 115 O ILE A 9 -17.071 -4.700 1.114 1.00 0.00 O ATOM 116 CB ILE A 9 -15.339 -6.724 1.892 1.00 0.00 C ATOM 117 CG1 ILE A 9 -16.629 -7.466 1.532 1.00 0.00 C ATOM 118 CG2 ILE A 9 -15.556 -5.918 3.174 1.00 0.00 C ATOM 119 CD1 ILE A 9 -16.319 -8.561 0.509 1.00 0.00 C ATOM 0 H ILE A 9 -13.384 -5.295 2.105 1.00 0.00 H new ATOM 0 HA ILE A 9 -14.975 -6.290 -0.210 1.00 0.00 H new ATOM 0 HB ILE A 9 -14.536 -7.444 2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -17.071 -7.904 2.427 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -17.361 -6.769 1.124 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -15.825 -6.593 3.987 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -14.639 -5.388 3.430 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -16.360 -5.198 3.019 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -17.237 -9.090 0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -15.896 -8.111 -0.389 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -15.602 -9.264 0.934 1.00 0.00 H new ATOM 131 N ASP A 10 -15.516 -3.522 0.090 1.00 0.00 N ATOM 132 CA ASP A 10 -16.398 -2.321 -0.033 1.00 0.00 C ATOM 133 C ASP A 10 -16.441 -1.578 1.303 1.00 0.00 C ATOM 134 O ASP A 10 -17.440 -0.992 1.670 1.00 0.00 O ATOM 135 CB ASP A 10 -17.787 -2.852 -0.405 1.00 0.00 C ATOM 136 CG ASP A 10 -17.650 -3.976 -1.434 1.00 0.00 C ATOM 137 OD1 ASP A 10 -16.842 -3.830 -2.337 1.00 0.00 O ATOM 138 OD2 ASP A 10 -18.355 -4.962 -1.300 1.00 0.00 O ATOM 0 H ASP A 10 -14.581 -3.408 -0.302 1.00 0.00 H new ATOM 0 HA ASP A 10 -16.035 -1.621 -0.785 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -18.296 -3.221 0.485 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -18.398 -2.046 -0.811 1.00 0.00 H new ATOM 143 N THR A 11 -15.357 -1.596 2.029 1.00 0.00 N ATOM 144 CA THR A 11 -15.322 -0.892 3.341 1.00 0.00 C ATOM 145 C THR A 11 -15.528 0.609 3.135 1.00 0.00 C ATOM 146 O THR A 11 -15.846 1.057 2.053 1.00 0.00 O ATOM 147 CB THR A 11 -13.924 -1.170 3.900 1.00 0.00 C ATOM 148 OG1 THR A 11 -13.889 -0.816 5.276 1.00 0.00 O ATOM 149 CG2 THR A 11 -12.892 -0.344 3.131 1.00 0.00 C ATOM 0 H THR A 11 -14.492 -2.069 1.769 1.00 0.00 H new ATOM 0 HA THR A 11 -16.106 -1.232 4.017 1.00 0.00 H new ATOM 0 HB THR A 11 -13.691 -2.229 3.791 1.00 0.00 H new ATOM 0 HG1 THR A 11 -13.025 -1.077 5.659 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.897 -0.542 3.530 1.00 0.00 H new ATOM 0 HG22 THR A 11 -12.921 -0.616 2.076 1.00 0.00 H new ATOM 0 HG23 THR A 11 -13.121 0.716 3.239 1.00 0.00 H new ATOM 157 N ASN A 12 -15.338 1.392 4.161 1.00 0.00 N ATOM 158 CA ASN A 12 -15.514 2.861 4.010 1.00 0.00 C ATOM 159 C ASN A 12 -14.320 3.438 3.251 1.00 0.00 C ATOM 160 O ASN A 12 -13.215 3.482 3.751 1.00 0.00 O ATOM 161 CB ASN A 12 -15.562 3.407 5.438 1.00 0.00 C ATOM 162 CG ASN A 12 -15.804 4.918 5.399 1.00 0.00 C ATOM 163 OD1 ASN A 12 -14.923 5.677 5.050 1.00 0.00 O ATOM 164 ND2 ASN A 12 -16.970 5.388 5.747 1.00 0.00 N ATOM 0 H ASN A 12 -15.069 1.078 5.094 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.413 3.123 3.453 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -16.356 2.915 6.000 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -14.626 3.191 5.953 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.142 6.393 5.726 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -17.710 4.750 6.040 1.00 0.00 H new ATOM 171 N VAL A 13 -14.534 3.873 2.043 1.00 0.00 N ATOM 172 CA VAL A 13 -13.409 4.437 1.246 1.00 0.00 C ATOM 173 C VAL A 13 -13.873 5.668 0.462 1.00 0.00 C ATOM 174 O VAL A 13 -14.675 5.560 -0.444 1.00 0.00 O ATOM 175 CB VAL A 13 -13.001 3.314 0.292 1.00 0.00 C ATOM 176 CG1 VAL A 13 -11.902 3.813 -0.647 1.00 0.00 C ATOM 177 CG2 VAL A 13 -12.481 2.124 1.102 1.00 0.00 C ATOM 0 H VAL A 13 -15.439 3.863 1.572 1.00 0.00 H new ATOM 0 HA VAL A 13 -12.580 4.761 1.875 1.00 0.00 H new ATOM 0 HB VAL A 13 -13.865 3.005 -0.296 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.612 3.011 -1.326 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -12.273 4.661 -1.223 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.036 4.123 -0.062 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.189 1.322 0.424 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.617 2.434 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -13.266 1.768 1.770 1.00 0.00 H new ATOM 187 N PRO A 14 -13.346 6.798 0.840 1.00 0.00 N ATOM 188 CA PRO A 14 -13.703 8.072 0.165 1.00 0.00 C ATOM 189 C PRO A 14 -13.225 8.048 -1.290 1.00 0.00 C ATOM 190 O PRO A 14 -12.320 7.316 -1.641 1.00 0.00 O ATOM 191 CB PRO A 14 -12.953 9.137 0.968 1.00 0.00 C ATOM 192 CG PRO A 14 -11.876 8.398 1.695 1.00 0.00 C ATOM 193 CD PRO A 14 -12.377 6.998 1.921 1.00 0.00 C ATOM 0 HA PRO A 14 -14.777 8.255 0.135 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.533 9.900 0.313 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.619 9.646 1.664 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.955 8.388 1.113 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -11.648 8.884 2.644 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.567 6.270 1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.843 6.892 2.901 1.00 0.00 H new ATOM 201 N ASP A 15 -13.821 8.838 -2.139 1.00 0.00 N ATOM 202 CA ASP A 15 -13.393 8.849 -3.566 1.00 0.00 C ATOM 203 C ASP A 15 -11.999 9.459 -3.696 1.00 0.00 C ATOM 204 O ASP A 15 -11.798 10.450 -4.371 1.00 0.00 O ATOM 205 CB ASP A 15 -14.431 9.707 -4.292 1.00 0.00 C ATOM 206 CG ASP A 15 -14.408 11.127 -3.723 1.00 0.00 C ATOM 207 OD1 ASP A 15 -13.558 11.395 -2.890 1.00 0.00 O ATOM 208 OD2 ASP A 15 -15.240 11.920 -4.130 1.00 0.00 O ATOM 0 H ASP A 15 -14.584 9.475 -1.908 1.00 0.00 H new ATOM 0 HA ASP A 15 -13.337 7.845 -3.986 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.217 9.729 -5.361 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -15.424 9.273 -4.174 1.00 0.00 H new ATOM 213 N ASN A 16 -11.037 8.864 -3.054 1.00 0.00 N ATOM 214 CA ASN A 16 -9.644 9.386 -3.127 1.00 0.00 C ATOM 215 C ASN A 16 -8.752 8.589 -2.177 1.00 0.00 C ATOM 216 O ASN A 16 -7.796 9.099 -1.627 1.00 0.00 O ATOM 217 CB ASN A 16 -9.741 10.845 -2.684 1.00 0.00 C ATOM 218 CG ASN A 16 -10.602 10.941 -1.424 1.00 0.00 C ATOM 219 OD1 ASN A 16 -10.424 10.183 -0.492 1.00 0.00 O ATOM 220 ND2 ASN A 16 -11.536 11.851 -1.355 1.00 0.00 N ATOM 0 H ASN A 16 -11.155 8.031 -2.477 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.213 9.300 -4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.745 11.243 -2.488 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.175 11.450 -3.480 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.115 11.925 -0.519 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.686 12.488 -2.137 1.00 0.00 H new ATOM 227 N ALA A 17 -9.063 7.336 -1.975 1.00 0.00 N ATOM 228 CA ALA A 17 -8.238 6.501 -1.054 1.00 0.00 C ATOM 229 C ALA A 17 -8.094 5.080 -1.604 1.00 0.00 C ATOM 230 O ALA A 17 -8.785 4.685 -2.522 1.00 0.00 O ATOM 231 CB ALA A 17 -9.013 6.487 0.264 1.00 0.00 C ATOM 0 H ALA A 17 -9.852 6.855 -2.407 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.229 6.896 -0.934 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.471 5.891 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.122 7.507 0.633 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.000 6.053 0.101 1.00 0.00 H new ATOM 237 N ALA A 18 -7.200 4.309 -1.047 1.00 0.00 N ATOM 238 CA ALA A 18 -7.010 2.914 -1.532 1.00 0.00 C ATOM 239 C ALA A 18 -7.166 1.930 -0.369 1.00 0.00 C ATOM 240 O ALA A 18 -6.624 2.126 0.699 1.00 0.00 O ATOM 241 CB ALA A 18 -5.583 2.874 -2.079 1.00 0.00 C ATOM 0 H ALA A 18 -6.593 4.586 -0.276 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.743 2.635 -2.289 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.366 1.875 -2.457 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.483 3.597 -2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.881 3.121 -1.283 1.00 0.00 H new ATOM 247 N CYS A 19 -7.906 0.874 -0.569 1.00 0.00 N ATOM 248 CA CYS A 19 -8.100 -0.119 0.526 1.00 0.00 C ATOM 249 C CYS A 19 -7.542 -1.482 0.111 1.00 0.00 C ATOM 250 O CYS A 19 -7.870 -2.004 -0.937 1.00 0.00 O ATOM 251 CB CYS A 19 -9.613 -0.196 0.721 1.00 0.00 C ATOM 252 SG CYS A 19 -10.376 -0.865 -0.778 1.00 0.00 S ATOM 0 H CYS A 19 -8.385 0.656 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.583 0.168 1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.849 -0.829 1.577 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -10.014 0.794 0.936 1.00 0.00 H new ATOM 257 N TYR A 20 -6.701 -2.061 0.922 1.00 0.00 N ATOM 258 CA TYR A 20 -6.120 -3.391 0.568 1.00 0.00 C ATOM 259 C TYR A 20 -6.678 -4.486 1.484 1.00 0.00 C ATOM 260 O TYR A 20 -6.568 -4.415 2.693 1.00 0.00 O ATOM 261 CB TYR A 20 -4.615 -3.232 0.779 1.00 0.00 C ATOM 262 CG TYR A 20 -3.944 -4.578 0.648 1.00 0.00 C ATOM 263 CD1 TYR A 20 -3.975 -5.482 1.718 1.00 0.00 C ATOM 264 CD2 TYR A 20 -3.291 -4.923 -0.541 1.00 0.00 C ATOM 265 CE1 TYR A 20 -3.353 -6.730 1.596 1.00 0.00 C ATOM 266 CE2 TYR A 20 -2.670 -6.172 -0.661 1.00 0.00 C ATOM 267 CZ TYR A 20 -2.700 -7.076 0.407 1.00 0.00 C ATOM 268 OH TYR A 20 -2.087 -8.305 0.287 1.00 0.00 O ATOM 0 H TYR A 20 -6.390 -1.674 1.813 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.364 -3.685 -0.453 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.206 -2.537 0.046 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.418 -2.810 1.764 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.478 -5.216 2.636 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.266 -4.226 -1.366 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.377 -7.427 2.421 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.167 -6.438 -1.579 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.683 -8.383 -0.602 1.00 0.00 H new ATOM 278 N ARG A 21 -7.272 -5.503 0.916 1.00 0.00 N ATOM 279 CA ARG A 21 -7.832 -6.606 1.749 1.00 0.00 C ATOM 280 C ARG A 21 -6.824 -7.757 1.859 1.00 0.00 C ATOM 281 O ARG A 21 -6.031 -7.988 0.968 1.00 0.00 O ATOM 282 CB ARG A 21 -9.101 -7.058 1.015 1.00 0.00 C ATOM 283 CG ARG A 21 -8.919 -8.484 0.482 1.00 0.00 C ATOM 284 CD ARG A 21 -10.073 -8.827 -0.463 1.00 0.00 C ATOM 285 NE ARG A 21 -10.858 -9.872 0.253 1.00 0.00 N ATOM 286 CZ ARG A 21 -10.414 -11.098 0.312 1.00 0.00 C ATOM 287 NH1 ARG A 21 -9.282 -11.411 -0.257 1.00 0.00 N ATOM 288 NH2 ARG A 21 -11.102 -12.010 0.940 1.00 0.00 N ATOM 0 H ARG A 21 -7.393 -5.617 -0.090 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.049 -6.284 2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.955 -7.020 1.691 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.316 -6.378 0.191 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.968 -8.569 -0.043 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.890 -9.192 1.310 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.684 -7.950 -0.675 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.704 -9.197 -1.420 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.743 -9.629 0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.744 -10.697 -0.748 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.936 -12.369 -0.210 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.987 -11.765 1.385 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.756 -12.968 0.986 1.00 0.00 H new ATOM 302 N TYR A 22 -6.854 -8.477 2.946 1.00 0.00 N ATOM 303 CA TYR A 22 -5.908 -9.614 3.119 1.00 0.00 C ATOM 304 C TYR A 22 -6.621 -10.937 2.828 1.00 0.00 C ATOM 305 O TYR A 22 -7.832 -11.013 2.817 1.00 0.00 O ATOM 306 CB TYR A 22 -5.477 -9.546 4.585 1.00 0.00 C ATOM 307 CG TYR A 22 -4.158 -10.260 4.759 1.00 0.00 C ATOM 308 CD1 TYR A 22 -2.999 -9.742 4.170 1.00 0.00 C ATOM 309 CD2 TYR A 22 -4.096 -11.438 5.513 1.00 0.00 C ATOM 310 CE1 TYR A 22 -1.776 -10.404 4.333 1.00 0.00 C ATOM 311 CE2 TYR A 22 -2.872 -12.099 5.678 1.00 0.00 C ATOM 312 CZ TYR A 22 -1.712 -11.582 5.088 1.00 0.00 C ATOM 313 OH TYR A 22 -0.505 -12.232 5.250 1.00 0.00 O ATOM 0 H TYR A 22 -7.495 -8.326 3.725 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.056 -9.556 2.441 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.383 -8.506 4.899 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.236 -10.004 5.219 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.048 -8.832 3.590 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.991 -11.837 5.967 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.882 -10.006 3.876 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.823 -13.007 6.260 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.635 -13.031 5.802 1.00 0.00 H new ATOM 323 N LEU A 23 -5.875 -11.981 2.589 1.00 0.00 N ATOM 324 CA LEU A 23 -6.503 -13.301 2.298 1.00 0.00 C ATOM 325 C LEU A 23 -7.519 -13.670 3.384 1.00 0.00 C ATOM 326 O LEU A 23 -8.425 -14.448 3.159 1.00 0.00 O ATOM 327 CB LEU A 23 -5.346 -14.304 2.282 1.00 0.00 C ATOM 328 CG LEU A 23 -4.380 -13.994 3.425 1.00 0.00 C ATOM 329 CD1 LEU A 23 -4.151 -15.256 4.258 1.00 0.00 C ATOM 330 CD2 LEU A 23 -3.045 -13.517 2.846 1.00 0.00 C ATOM 0 H LEU A 23 -4.855 -11.976 2.583 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.046 -13.290 1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.730 -15.319 2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.823 -14.255 1.327 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.804 -13.214 4.058 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.462 -15.034 5.073 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.101 -15.598 4.669 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.727 -16.037 3.627 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.354 -13.295 3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.623 -14.298 2.214 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.207 -12.618 2.252 1.00 0.00 H new ATOM 342 N ASP A 24 -7.372 -13.129 4.561 1.00 0.00 N ATOM 343 CA ASP A 24 -8.328 -13.463 5.659 1.00 0.00 C ATOM 344 C ASP A 24 -9.659 -12.730 5.461 1.00 0.00 C ATOM 345 O ASP A 24 -10.522 -12.752 6.316 1.00 0.00 O ATOM 346 CB ASP A 24 -7.641 -12.984 6.938 1.00 0.00 C ATOM 347 CG ASP A 24 -6.928 -14.160 7.607 1.00 0.00 C ATOM 348 OD1 ASP A 24 -6.375 -14.977 6.891 1.00 0.00 O ATOM 349 OD2 ASP A 24 -6.946 -14.222 8.826 1.00 0.00 O ATOM 0 H ASP A 24 -6.634 -12.471 4.812 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.560 -14.528 5.688 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.925 -12.196 6.705 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.376 -12.556 7.619 1.00 0.00 H new ATOM 354 N GLY A 25 -9.839 -12.085 4.339 1.00 0.00 N ATOM 355 CA GLY A 25 -11.120 -11.362 4.094 1.00 0.00 C ATOM 356 C GLY A 25 -11.087 -10.006 4.799 1.00 0.00 C ATOM 357 O GLY A 25 -12.057 -9.273 4.798 1.00 0.00 O ATOM 0 H GLY A 25 -9.156 -12.028 3.584 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.272 -11.223 3.024 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -11.959 -11.953 4.461 1.00 0.00 H new ATOM 361 N THR A 26 -9.982 -9.666 5.400 1.00 0.00 N ATOM 362 CA THR A 26 -9.889 -8.355 6.105 1.00 0.00 C ATOM 363 C THR A 26 -9.253 -7.313 5.185 1.00 0.00 C ATOM 364 O THR A 26 -8.559 -7.645 4.248 1.00 0.00 O ATOM 365 CB THR A 26 -8.988 -8.621 7.312 1.00 0.00 C ATOM 366 OG1 THR A 26 -7.648 -8.796 6.869 1.00 0.00 O ATOM 367 CG2 THR A 26 -9.460 -9.882 8.033 1.00 0.00 C ATOM 0 H THR A 26 -9.138 -10.238 5.434 1.00 0.00 H new ATOM 0 HA THR A 26 -10.865 -7.971 6.401 1.00 0.00 H new ATOM 0 HB THR A 26 -9.036 -7.775 7.998 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.068 -8.965 7.641 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.818 -10.071 8.893 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.487 -9.745 8.370 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.412 -10.731 7.351 1.00 0.00 H new ATOM 375 N GLU A 27 -9.479 -6.055 5.440 1.00 0.00 N ATOM 376 CA GLU A 27 -8.871 -5.010 4.566 1.00 0.00 C ATOM 377 C GLU A 27 -8.595 -3.732 5.357 1.00 0.00 C ATOM 378 O GLU A 27 -9.175 -3.488 6.396 1.00 0.00 O ATOM 379 CB GLU A 27 -9.903 -4.752 3.466 1.00 0.00 C ATOM 380 CG GLU A 27 -11.310 -4.751 4.063 1.00 0.00 C ATOM 381 CD GLU A 27 -11.818 -6.191 4.176 1.00 0.00 C ATOM 382 OE1 GLU A 27 -11.977 -6.823 3.146 1.00 0.00 O ATOM 383 OE2 GLU A 27 -12.039 -6.634 5.291 1.00 0.00 O ATOM 0 H GLU A 27 -10.053 -5.706 6.208 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.914 -5.333 4.157 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.702 -3.795 2.984 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.826 -5.519 2.696 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.299 -4.280 5.046 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.982 -4.165 3.436 1.00 0.00 H new ATOM 390 N GLU A 28 -7.711 -2.913 4.860 1.00 0.00 N ATOM 391 CA GLU A 28 -7.383 -1.642 5.560 1.00 0.00 C ATOM 392 C GLU A 28 -7.631 -0.465 4.612 1.00 0.00 C ATOM 393 O GLU A 28 -7.654 -0.625 3.408 1.00 0.00 O ATOM 394 CB GLU A 28 -5.894 -1.767 5.914 1.00 0.00 C ATOM 395 CG GLU A 28 -5.172 -0.442 5.649 1.00 0.00 C ATOM 396 CD GLU A 28 -3.905 -0.374 6.502 1.00 0.00 C ATOM 397 OE1 GLU A 28 -3.170 -1.348 6.516 1.00 0.00 O ATOM 398 OE2 GLU A 28 -3.691 0.651 7.129 1.00 0.00 O ATOM 0 H GLU A 28 -7.198 -3.072 3.993 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.990 -1.469 6.448 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.784 -2.046 6.962 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.438 -2.562 5.324 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.917 -0.359 4.592 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.828 0.396 5.885 1.00 0.00 H new ATOM 405 N TRP A 29 -7.812 0.715 5.136 1.00 0.00 N ATOM 406 CA TRP A 29 -8.051 1.884 4.242 1.00 0.00 C ATOM 407 C TRP A 29 -6.782 2.728 4.146 1.00 0.00 C ATOM 408 O TRP A 29 -6.260 3.198 5.139 1.00 0.00 O ATOM 409 CB TRP A 29 -9.183 2.697 4.887 1.00 0.00 C ATOM 410 CG TRP A 29 -9.724 1.986 6.088 1.00 0.00 C ATOM 411 CD1 TRP A 29 -9.826 2.523 7.326 1.00 0.00 C ATOM 412 CD2 TRP A 29 -10.238 0.626 6.188 1.00 0.00 C ATOM 413 NE1 TRP A 29 -10.370 1.580 8.179 1.00 0.00 N ATOM 414 CE2 TRP A 29 -10.640 0.393 7.525 1.00 0.00 C ATOM 415 CE3 TRP A 29 -10.392 -0.417 5.258 1.00 0.00 C ATOM 416 CZ2 TRP A 29 -11.176 -0.831 7.925 1.00 0.00 C ATOM 417 CZ3 TRP A 29 -10.931 -1.651 5.658 1.00 0.00 C ATOM 418 CH2 TRP A 29 -11.323 -1.857 6.989 1.00 0.00 C ATOM 0 H TRP A 29 -7.805 0.921 6.135 1.00 0.00 H new ATOM 0 HA TRP A 29 -8.319 1.570 3.233 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -8.813 3.680 5.176 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -9.981 2.857 4.162 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -9.531 3.524 7.603 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -10.550 1.741 9.170 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -10.094 -0.269 4.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -11.475 -0.984 8.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -11.044 -2.446 4.936 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -11.738 -2.808 7.290 1.00 0.00 H new ATOM 429 N ARG A 30 -6.277 2.923 2.960 1.00 0.00 N ATOM 430 CA ARG A 30 -5.036 3.734 2.807 1.00 0.00 C ATOM 431 C ARG A 30 -5.308 4.982 1.961 1.00 0.00 C ATOM 432 O ARG A 30 -6.273 5.050 1.227 1.00 0.00 O ATOM 433 CB ARG A 30 -4.042 2.813 2.100 1.00 0.00 C ATOM 434 CG ARG A 30 -3.390 1.882 3.126 1.00 0.00 C ATOM 435 CD ARG A 30 -2.825 2.708 4.284 1.00 0.00 C ATOM 436 NE ARG A 30 -1.830 1.816 4.941 1.00 0.00 N ATOM 437 CZ ARG A 30 -0.961 2.311 5.780 1.00 0.00 C ATOM 438 NH1 ARG A 30 -0.962 3.589 6.045 1.00 0.00 N ATOM 439 NH2 ARG A 30 -0.091 1.527 6.355 1.00 0.00 N ATOM 0 H ARG A 30 -6.668 2.557 2.092 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.657 4.084 3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.553 2.228 1.335 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.279 3.404 1.593 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.123 1.167 3.500 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.594 1.306 2.655 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.357 3.624 3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.611 3.003 4.979 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.827 0.817 4.735 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.642 4.202 5.596 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.282 3.974 6.701 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.090 0.528 6.149 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.588 1.913 7.011 1.00 0.00 H new ATOM 453 N CYS A 31 -4.460 5.971 2.065 1.00 0.00 N ATOM 454 CA CYS A 31 -4.661 7.218 1.275 1.00 0.00 C ATOM 455 C CYS A 31 -3.623 7.297 0.150 1.00 0.00 C ATOM 456 O CYS A 31 -2.453 7.042 0.354 1.00 0.00 O ATOM 457 CB CYS A 31 -4.454 8.354 2.282 1.00 0.00 C ATOM 458 SG CYS A 31 -5.777 9.584 2.125 1.00 0.00 S ATOM 0 H CYS A 31 -3.635 5.967 2.665 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.643 7.264 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.440 7.953 3.295 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.487 8.827 2.113 1.00 0.00 H new ATOM 463 N LEU A 32 -4.044 7.640 -1.036 1.00 0.00 N ATOM 464 CA LEU A 32 -3.083 7.728 -2.174 1.00 0.00 C ATOM 465 C LEU A 32 -1.884 8.603 -1.794 1.00 0.00 C ATOM 466 O LEU A 32 -1.966 9.439 -0.915 1.00 0.00 O ATOM 467 CB LEU A 32 -3.875 8.369 -3.315 1.00 0.00 C ATOM 468 CG LEU A 32 -5.045 7.459 -3.698 1.00 0.00 C ATOM 469 CD1 LEU A 32 -6.014 8.228 -4.599 1.00 0.00 C ATOM 470 CD2 LEU A 32 -4.514 6.236 -4.448 1.00 0.00 C ATOM 0 H LEU A 32 -5.012 7.863 -1.267 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.685 6.752 -2.452 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.246 9.347 -3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.227 8.529 -4.177 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.565 7.135 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.848 7.581 -4.873 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.392 9.101 -4.066 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.494 8.551 -5.501 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.346 5.587 -4.721 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.995 6.560 -5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.822 5.689 -3.808 1.00 0.00 H new ATOM 482 N LEU A 33 -0.772 8.417 -2.451 1.00 0.00 N ATOM 483 CA LEU A 33 0.432 9.236 -2.129 1.00 0.00 C ATOM 484 C LEU A 33 0.048 10.711 -1.992 1.00 0.00 C ATOM 485 O LEU A 33 0.353 11.354 -1.008 1.00 0.00 O ATOM 486 CB LEU A 33 1.375 9.036 -3.315 1.00 0.00 C ATOM 487 CG LEU A 33 2.559 8.166 -2.886 1.00 0.00 C ATOM 488 CD1 LEU A 33 3.324 8.865 -1.760 1.00 0.00 C ATOM 489 CD2 LEU A 33 2.043 6.815 -2.389 1.00 0.00 C ATOM 0 H LEU A 33 -0.645 7.733 -3.197 1.00 0.00 H new ATOM 0 HA LEU A 33 0.893 8.940 -1.187 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.843 8.563 -4.140 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.731 10.001 -3.677 1.00 0.00 H new ATOM 0 HG LEU A 33 3.224 8.012 -3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.167 8.246 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.691 9.829 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.660 9.019 -0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.885 6.194 -2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.378 6.970 -1.539 1.00 0.00 H new ATOM 0 HD23 LEU A 33 1.497 6.317 -3.190 1.00 0.00 H new ATOM 501 N THR A 34 -0.623 11.251 -2.973 1.00 0.00 N ATOM 502 CA THR A 34 -1.030 12.685 -2.897 1.00 0.00 C ATOM 503 C THR A 34 -2.133 12.863 -1.850 1.00 0.00 C ATOM 504 O THR A 34 -2.574 13.963 -1.578 1.00 0.00 O ATOM 505 CB THR A 34 -1.553 13.022 -4.293 1.00 0.00 C ATOM 506 OG1 THR A 34 -1.046 12.080 -5.228 1.00 0.00 O ATOM 507 CG2 THR A 34 -1.099 14.428 -4.685 1.00 0.00 C ATOM 0 H THR A 34 -0.907 10.763 -3.823 1.00 0.00 H new ATOM 0 HA THR A 34 -0.206 13.336 -2.604 1.00 0.00 H new ATOM 0 HB THR A 34 -2.642 12.982 -4.292 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.382 12.294 -6.123 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.473 14.667 -5.681 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.490 15.150 -3.968 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.010 14.472 -4.686 1.00 0.00 H new ATOM 515 N PHE A 35 -2.581 11.789 -1.262 1.00 0.00 N ATOM 516 CA PHE A 35 -3.656 11.892 -0.233 1.00 0.00 C ATOM 517 C PHE A 35 -3.152 11.349 1.109 1.00 0.00 C ATOM 518 O PHE A 35 -2.388 10.405 1.159 1.00 0.00 O ATOM 519 CB PHE A 35 -4.795 11.026 -0.769 1.00 0.00 C ATOM 520 CG PHE A 35 -6.058 11.849 -0.866 1.00 0.00 C ATOM 521 CD1 PHE A 35 -6.081 13.004 -1.658 1.00 0.00 C ATOM 522 CD2 PHE A 35 -7.209 11.456 -0.170 1.00 0.00 C ATOM 523 CE1 PHE A 35 -7.251 13.765 -1.754 1.00 0.00 C ATOM 524 CE2 PHE A 35 -8.379 12.219 -0.267 1.00 0.00 C ATOM 525 CZ PHE A 35 -8.400 13.372 -1.058 1.00 0.00 C ATOM 0 H PHE A 35 -2.249 10.843 -1.449 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.972 12.921 -0.061 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.532 10.629 -1.749 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -4.956 10.172 -0.111 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.195 13.307 -2.195 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.194 10.565 0.441 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.268 14.655 -2.365 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.266 11.917 0.270 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.303 13.959 -1.132 1.00 0.00 H new ATOM 535 N LYS A 36 -3.576 11.935 2.194 1.00 0.00 N ATOM 536 CA LYS A 36 -3.123 11.450 3.529 1.00 0.00 C ATOM 537 C LYS A 36 -4.340 11.111 4.393 1.00 0.00 C ATOM 538 O LYS A 36 -5.273 11.883 4.496 1.00 0.00 O ATOM 539 CB LYS A 36 -2.338 12.616 4.133 1.00 0.00 C ATOM 540 CG LYS A 36 -3.285 13.788 4.398 1.00 0.00 C ATOM 541 CD LYS A 36 -2.468 15.047 4.694 1.00 0.00 C ATOM 542 CE LYS A 36 -3.172 15.872 5.773 1.00 0.00 C ATOM 543 NZ LYS A 36 -3.493 17.170 5.117 1.00 0.00 N ATOM 0 H LYS A 36 -4.216 12.729 2.215 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.513 10.549 3.463 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -1.860 12.304 5.062 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.543 12.924 3.453 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.927 13.953 3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.938 13.559 5.240 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -1.467 14.773 5.026 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.352 15.639 3.786 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.075 15.373 6.125 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.529 16.017 6.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.261 17.641 5.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.649 17.778 5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.793 16.998 4.136 1.00 0.00 H new ATOM 557 N GLU A 37 -4.347 9.959 5.005 1.00 0.00 N ATOM 558 CA GLU A 37 -5.517 9.580 5.845 1.00 0.00 C ATOM 559 C GLU A 37 -5.234 9.836 7.326 1.00 0.00 C ATOM 560 O GLU A 37 -4.292 9.318 7.891 1.00 0.00 O ATOM 561 CB GLU A 37 -5.724 8.089 5.593 1.00 0.00 C ATOM 562 CG GLU A 37 -7.003 7.889 4.780 1.00 0.00 C ATOM 563 CD GLU A 37 -6.942 6.541 4.057 1.00 0.00 C ATOM 564 OE1 GLU A 37 -5.991 5.814 4.283 1.00 0.00 O ATOM 565 OE2 GLU A 37 -7.850 6.261 3.293 1.00 0.00 O ATOM 0 H GLU A 37 -3.598 9.268 4.960 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.400 10.167 5.592 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.870 7.677 5.056 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.794 7.554 6.540 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.873 7.923 5.436 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.117 8.697 4.057 1.00 0.00 H new ATOM 572 N GLU A 38 -6.057 10.624 7.961 1.00 0.00 N ATOM 573 CA GLU A 38 -5.856 10.909 9.409 1.00 0.00 C ATOM 574 C GLU A 38 -7.212 10.982 10.116 1.00 0.00 C ATOM 575 O GLU A 38 -7.903 11.979 10.052 1.00 0.00 O ATOM 576 CB GLU A 38 -5.152 12.265 9.451 1.00 0.00 C ATOM 577 CG GLU A 38 -3.639 12.060 9.344 1.00 0.00 C ATOM 578 CD GLU A 38 -3.110 11.470 10.652 1.00 0.00 C ATOM 579 OE1 GLU A 38 -2.874 12.237 11.572 1.00 0.00 O ATOM 580 OE2 GLU A 38 -2.949 10.263 10.712 1.00 0.00 O ATOM 0 H GLU A 38 -6.863 11.084 7.538 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.274 10.136 9.911 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.503 12.894 8.633 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.394 12.784 10.379 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.410 11.393 8.513 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.146 13.010 9.136 1.00 0.00 H new ATOM 587 N GLY A 39 -7.598 9.934 10.793 1.00 0.00 N ATOM 588 CA GLY A 39 -8.908 9.949 11.503 1.00 0.00 C ATOM 589 C GLY A 39 -9.907 9.046 10.770 1.00 0.00 C ATOM 590 O GLY A 39 -11.092 9.082 11.031 1.00 0.00 O ATOM 0 H GLY A 39 -7.064 9.070 10.885 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -8.779 9.606 12.530 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -9.293 10.967 11.553 1.00 0.00 H new ATOM 594 N GLY A 40 -9.440 8.235 9.859 1.00 0.00 N ATOM 595 CA GLY A 40 -10.373 7.333 9.121 1.00 0.00 C ATOM 596 C GLY A 40 -10.866 8.025 7.847 1.00 0.00 C ATOM 597 O GLY A 40 -11.808 7.586 7.217 1.00 0.00 O ATOM 0 H GLY A 40 -8.458 8.157 9.594 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.868 6.401 8.867 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.220 7.073 9.756 1.00 0.00 H new ATOM 601 N LYS A 41 -10.237 9.101 7.461 1.00 0.00 N ATOM 602 CA LYS A 41 -10.669 9.818 6.228 1.00 0.00 C ATOM 603 C LYS A 41 -9.458 10.077 5.331 1.00 0.00 C ATOM 604 O LYS A 41 -8.329 10.016 5.768 1.00 0.00 O ATOM 605 CB LYS A 41 -11.267 11.136 6.722 1.00 0.00 C ATOM 606 CG LYS A 41 -10.159 12.012 7.309 1.00 0.00 C ATOM 607 CD LYS A 41 -10.768 13.014 8.292 1.00 0.00 C ATOM 608 CE LYS A 41 -10.918 14.375 7.607 1.00 0.00 C ATOM 609 NZ LYS A 41 -12.248 14.324 6.938 1.00 0.00 N ATOM 0 H LYS A 41 -9.442 9.515 7.947 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.388 9.246 5.641 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.758 11.656 5.899 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -12.029 10.941 7.476 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -9.420 11.391 7.816 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.637 12.540 6.511 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -11.740 12.659 8.635 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -10.133 13.107 9.173 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -10.871 15.189 8.331 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -10.119 14.544 6.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -12.134 14.522 5.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -12.663 13.378 7.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -12.877 15.036 7.361 1.00 0.00 H new ATOM 623 N CYS A 42 -9.685 10.363 4.082 1.00 0.00 N ATOM 624 CA CYS A 42 -8.548 10.622 3.154 1.00 0.00 C ATOM 625 C CYS A 42 -8.562 12.087 2.707 1.00 0.00 C ATOM 626 O CYS A 42 -9.546 12.578 2.191 1.00 0.00 O ATOM 627 CB CYS A 42 -8.811 9.691 1.969 1.00 0.00 C ATOM 628 SG CYS A 42 -7.453 8.506 1.785 1.00 0.00 S ATOM 0 H CYS A 42 -10.611 10.429 3.660 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.575 10.443 3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -9.750 9.158 2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.918 10.276 1.055 1.00 0.00 H new ATOM 633 N VAL A 43 -7.481 12.788 2.904 1.00 0.00 N ATOM 634 CA VAL A 43 -7.437 14.222 2.491 1.00 0.00 C ATOM 635 C VAL A 43 -6.223 14.475 1.593 1.00 0.00 C ATOM 636 O VAL A 43 -5.321 13.665 1.525 1.00 0.00 O ATOM 637 CB VAL A 43 -7.317 15.012 3.797 1.00 0.00 C ATOM 638 CG1 VAL A 43 -8.227 14.391 4.858 1.00 0.00 C ATOM 639 CG2 VAL A 43 -5.867 14.973 4.286 1.00 0.00 C ATOM 0 H VAL A 43 -6.626 12.433 3.332 1.00 0.00 H new ATOM 0 HA VAL A 43 -8.319 14.515 1.922 1.00 0.00 H new ATOM 0 HB VAL A 43 -7.616 16.046 3.622 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -8.140 14.955 5.787 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -9.260 14.418 4.512 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -7.930 13.357 5.032 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.781 15.535 5.216 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.569 13.939 4.459 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.217 15.417 3.532 1.00 0.00 H new ATOM 649 N PRO A 44 -6.244 15.602 0.933 1.00 0.00 N ATOM 650 CA PRO A 44 -5.128 15.973 0.029 1.00 0.00 C ATOM 651 C PRO A 44 -3.814 16.048 0.810 1.00 0.00 C ATOM 652 O PRO A 44 -3.773 16.516 1.931 1.00 0.00 O ATOM 653 CB PRO A 44 -5.519 17.352 -0.508 1.00 0.00 C ATOM 654 CG PRO A 44 -6.633 17.833 0.369 1.00 0.00 C ATOM 655 CD PRO A 44 -7.292 16.621 0.967 1.00 0.00 C ATOM 0 HA PRO A 44 -4.973 15.247 -0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.673 18.038 -0.476 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.840 17.290 -1.548 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.249 18.487 1.152 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -7.352 18.415 -0.208 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.632 16.812 1.985 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -8.166 16.316 0.391 1.00 0.00 H new ATOM 663 N ALA A 45 -2.739 15.589 0.228 1.00 0.00 N ATOM 664 CA ALA A 45 -1.430 15.634 0.940 1.00 0.00 C ATOM 665 C ALA A 45 -0.650 16.888 0.534 1.00 0.00 C ATOM 666 O ALA A 45 -0.669 17.892 1.218 1.00 0.00 O ATOM 667 CB ALA A 45 -0.691 14.375 0.488 1.00 0.00 C ATOM 0 H ALA A 45 -2.711 15.185 -0.708 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.550 15.671 2.023 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.286 14.334 0.970 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.270 13.494 0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.561 14.398 -0.594 1.00 0.00 H new ATOM 673 N SER A 46 0.035 16.838 -0.577 1.00 0.00 N ATOM 674 CA SER A 46 0.814 18.026 -1.028 1.00 0.00 C ATOM 675 C SER A 46 1.986 18.286 -0.076 1.00 0.00 C ATOM 676 O SER A 46 3.134 18.267 -0.471 1.00 0.00 O ATOM 677 CB SER A 46 -0.176 19.190 -0.986 1.00 0.00 C ATOM 678 OG SER A 46 -0.032 19.973 -2.165 1.00 0.00 O ATOM 0 H SER A 46 0.088 16.026 -1.191 1.00 0.00 H new ATOM 0 HA SER A 46 1.238 17.886 -2.022 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.196 18.813 -0.909 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.004 19.804 -0.104 1.00 0.00 H new ATOM 0 HG SER A 46 -0.667 20.719 -2.142 1.00 0.00 H new ATOM 684 N ASN A 47 1.703 18.531 1.174 1.00 0.00 N ATOM 685 CA ASN A 47 2.802 18.793 2.148 1.00 0.00 C ATOM 686 C ASN A 47 3.430 17.476 2.608 1.00 0.00 C ATOM 687 O ASN A 47 4.257 17.450 3.498 1.00 0.00 O ATOM 688 CB ASN A 47 2.127 19.505 3.322 1.00 0.00 C ATOM 689 CG ASN A 47 2.511 20.985 3.311 1.00 0.00 C ATOM 690 OD1 ASN A 47 3.594 21.348 3.726 1.00 0.00 O ATOM 691 ND2 ASN A 47 1.662 21.864 2.852 1.00 0.00 N ATOM 0 H ASN A 47 0.761 18.561 1.563 1.00 0.00 H new ATOM 0 HA ASN A 47 3.604 19.390 1.714 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.044 19.399 3.251 1.00 0.00 H new ATOM 0 HB3 ASN A 47 2.432 19.046 4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.908 22.854 2.842 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.753 21.561 2.503 1.00 0.00 H new ATOM 698 N VAL A 48 3.042 16.381 2.012 1.00 0.00 N ATOM 699 CA VAL A 48 3.619 15.069 2.419 1.00 0.00 C ATOM 700 C VAL A 48 4.853 14.745 1.573 1.00 0.00 C ATOM 701 O VAL A 48 4.802 14.734 0.359 1.00 0.00 O ATOM 702 CB VAL A 48 2.510 14.050 2.163 1.00 0.00 C ATOM 703 CG1 VAL A 48 3.067 12.636 2.330 1.00 0.00 C ATOM 704 CG2 VAL A 48 1.376 14.271 3.167 1.00 0.00 C ATOM 0 H VAL A 48 2.352 16.339 1.262 1.00 0.00 H new ATOM 0 HA VAL A 48 3.941 15.067 3.460 1.00 0.00 H new ATOM 0 HB VAL A 48 2.130 14.173 1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.275 11.909 2.147 1.00 0.00 H new ATOM 0 HG12 VAL A 48 3.877 12.477 1.618 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.446 12.512 3.344 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.583 13.545 2.986 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.758 14.147 4.180 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.978 15.279 3.050 1.00 0.00 H new ATOM 714 N THR A 49 5.963 14.479 2.206 1.00 0.00 N ATOM 715 CA THR A 49 7.202 14.153 1.446 1.00 0.00 C ATOM 716 C THR A 49 8.120 13.274 2.298 1.00 0.00 C ATOM 717 O THR A 49 8.095 13.332 3.511 1.00 0.00 O ATOM 718 CB THR A 49 7.861 15.503 1.163 1.00 0.00 C ATOM 719 OG1 THR A 49 8.019 16.215 2.382 1.00 0.00 O ATOM 720 CG2 THR A 49 6.982 16.312 0.207 1.00 0.00 C ATOM 0 H THR A 49 6.065 14.474 3.221 1.00 0.00 H new ATOM 0 HA THR A 49 6.994 13.604 0.528 1.00 0.00 H new ATOM 0 HB THR A 49 8.838 15.343 0.706 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.975 17.178 2.206 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.453 17.274 0.006 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.862 15.765 -0.728 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.004 16.474 0.661 1.00 0.00 H new ATOM 728 N CYS A 50 8.924 12.459 1.673 1.00 0.00 N ATOM 729 CA CYS A 50 9.840 11.575 2.451 1.00 0.00 C ATOM 730 C CYS A 50 10.371 12.308 3.686 1.00 0.00 C ATOM 731 O CYS A 50 10.565 11.720 4.730 1.00 0.00 O ATOM 732 CB CYS A 50 10.981 11.240 1.491 1.00 0.00 C ATOM 733 SG CYS A 50 11.670 9.622 1.917 1.00 0.00 S ATOM 0 H CYS A 50 8.987 12.366 0.659 1.00 0.00 H new ATOM 0 HA CYS A 50 9.336 10.679 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 50 10.616 11.233 0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.756 12.004 1.549 1.00 0.00 H new ATOM 738 N LYS A 51 10.600 13.590 3.578 1.00 0.00 N ATOM 739 CA LYS A 51 11.109 14.352 4.754 1.00 0.00 C ATOM 740 C LYS A 51 10.353 13.916 6.011 1.00 0.00 C ATOM 741 O LYS A 51 10.875 13.948 7.108 1.00 0.00 O ATOM 742 CB LYS A 51 10.821 15.821 4.434 1.00 0.00 C ATOM 743 CG LYS A 51 11.713 16.276 3.279 1.00 0.00 C ATOM 744 CD LYS A 51 10.841 16.709 2.100 1.00 0.00 C ATOM 745 CE LYS A 51 11.726 17.295 0.997 1.00 0.00 C ATOM 746 NZ LYS A 51 11.964 18.708 1.406 1.00 0.00 N ATOM 0 H LYS A 51 10.457 14.140 2.731 1.00 0.00 H new ATOM 0 HA LYS A 51 12.170 14.182 4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.771 15.947 4.168 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.004 16.438 5.314 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.347 17.103 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 51 12.376 15.465 2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.280 15.856 1.716 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.111 17.450 2.427 1.00 0.00 H new ATOM 0 HE2 LYS A 51 12.664 16.746 0.909 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.234 17.242 0.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 11.401 19.343 0.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.684 18.834 2.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.973 18.935 1.299 1.00 0.00 H new ATOM 760 N ASP A 52 9.127 13.501 5.852 1.00 0.00 N ATOM 761 CA ASP A 52 8.328 13.050 7.025 1.00 0.00 C ATOM 762 C ASP A 52 8.305 11.521 7.078 1.00 0.00 C ATOM 763 O ASP A 52 9.282 10.867 6.768 1.00 0.00 O ATOM 764 CB ASP A 52 6.922 13.596 6.776 1.00 0.00 C ATOM 765 CG ASP A 52 6.190 13.756 8.111 1.00 0.00 C ATOM 766 OD1 ASP A 52 6.861 13.930 9.114 1.00 0.00 O ATOM 767 OD2 ASP A 52 4.972 13.702 8.105 1.00 0.00 O ATOM 0 H ASP A 52 8.642 13.455 4.956 1.00 0.00 H new ATOM 0 HA ASP A 52 8.740 13.401 7.971 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.979 14.556 6.264 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.368 12.920 6.125 1.00 0.00 H new ATOM 772 N ASN A 53 7.198 10.943 7.452 1.00 0.00 N ATOM 773 CA ASN A 53 7.118 9.464 7.502 1.00 0.00 C ATOM 774 C ASN A 53 6.600 8.943 6.166 1.00 0.00 C ATOM 775 O ASN A 53 5.453 9.130 5.814 1.00 0.00 O ATOM 776 CB ASN A 53 6.125 9.156 8.623 1.00 0.00 C ATOM 777 CG ASN A 53 6.885 8.684 9.864 1.00 0.00 C ATOM 778 OD1 ASN A 53 7.812 7.902 9.763 1.00 0.00 O ATOM 779 ND2 ASN A 53 6.533 9.129 11.040 1.00 0.00 N ATOM 0 H ASN A 53 6.347 11.434 7.725 1.00 0.00 H new ATOM 0 HA ASN A 53 8.084 8.994 7.685 1.00 0.00 H new ATOM 0 HB2 ASN A 53 5.539 10.045 8.859 1.00 0.00 H new ATOM 0 HB3 ASN A 53 5.423 8.388 8.300 1.00 0.00 H new ATOM 0 HD21 ASN A 53 7.035 8.821 11.873 1.00 0.00 H new ATOM 0 HD22 ASN A 53 5.756 9.784 11.126 1.00 0.00 H new ATOM 786 N ASN A 54 7.449 8.292 5.432 1.00 0.00 N ATOM 787 CA ASN A 54 7.054 7.732 4.102 1.00 0.00 C ATOM 788 C ASN A 54 5.875 8.510 3.503 1.00 0.00 C ATOM 789 O ASN A 54 4.734 8.285 3.852 1.00 0.00 O ATOM 790 CB ASN A 54 6.650 6.286 4.389 1.00 0.00 C ATOM 791 CG ASN A 54 7.901 5.405 4.448 1.00 0.00 C ATOM 792 OD1 ASN A 54 8.224 4.678 3.413 1.00 0.00 O flip ATOM 793 ND2 ASN A 54 8.592 5.380 5.447 1.00 0.00 N flip ATOM 0 H ASN A 54 8.419 8.117 5.696 1.00 0.00 H new ATOM 0 HA ASN A 54 7.866 7.800 3.378 1.00 0.00 H new ATOM 0 HB2 ASN A 54 6.108 6.230 5.333 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.975 5.925 3.613 1.00 0.00 H new ATOM 0 HD21 ASN A 54 8.340 5.948 6.256 1.00 0.00 H new ATOM 0 HD22 ASN A 54 9.424 4.791 5.477 1.00 0.00 H new ATOM 800 N GLY A 55 6.144 9.419 2.599 1.00 0.00 N ATOM 801 CA GLY A 55 5.041 10.207 1.973 1.00 0.00 C ATOM 802 C GLY A 55 3.818 9.309 1.766 1.00 0.00 C ATOM 803 O GLY A 55 2.691 9.767 1.780 1.00 0.00 O ATOM 0 H GLY A 55 7.081 9.649 2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.780 11.053 2.609 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.370 10.616 1.018 1.00 0.00 H new ATOM 807 N GLY A 56 4.029 8.034 1.575 1.00 0.00 N ATOM 808 CA GLY A 56 2.882 7.108 1.370 1.00 0.00 C ATOM 809 C GLY A 56 3.367 5.868 0.620 1.00 0.00 C ATOM 810 O GLY A 56 2.680 5.340 -0.232 1.00 0.00 O ATOM 0 H GLY A 56 4.949 7.595 1.552 1.00 0.00 H new ATOM 0 HA2 GLY A 56 2.453 6.822 2.331 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.094 7.605 0.804 1.00 0.00 H new ATOM 814 N CYS A 57 4.549 5.401 0.922 1.00 0.00 N ATOM 815 CA CYS A 57 5.070 4.198 0.215 1.00 0.00 C ATOM 816 C CYS A 57 4.523 2.923 0.864 1.00 0.00 C ATOM 817 O CYS A 57 3.642 2.291 0.329 1.00 0.00 O ATOM 818 CB CYS A 57 6.595 4.271 0.351 1.00 0.00 C ATOM 819 SG CYS A 57 7.388 3.416 -1.039 1.00 0.00 S ATOM 0 H CYS A 57 5.173 5.799 1.624 1.00 0.00 H new ATOM 0 HA CYS A 57 4.765 4.174 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.916 5.312 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.906 3.817 1.292 1.00 0.00 H new ATOM 824 N ALA A 58 5.032 2.546 2.010 1.00 0.00 N ATOM 825 CA ALA A 58 4.532 1.312 2.698 1.00 0.00 C ATOM 826 C ALA A 58 5.597 0.781 3.663 1.00 0.00 C ATOM 827 O ALA A 58 6.744 1.177 3.602 1.00 0.00 O ATOM 828 CB ALA A 58 4.255 0.294 1.587 1.00 0.00 C ATOM 0 H ALA A 58 5.776 3.041 2.502 1.00 0.00 H new ATOM 0 HA ALA A 58 3.635 1.511 3.284 1.00 0.00 H new ATOM 0 HB1 ALA A 58 3.886 -0.633 2.026 1.00 0.00 H new ATOM 0 HB2 ALA A 58 3.506 0.695 0.904 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.176 0.094 1.039 1.00 0.00 H new ATOM 834 N PRO A 59 5.172 -0.096 4.532 1.00 0.00 N ATOM 835 CA PRO A 59 6.095 -0.688 5.538 1.00 0.00 C ATOM 836 C PRO A 59 7.280 -1.379 4.853 1.00 0.00 C ATOM 837 O PRO A 59 8.407 -1.272 5.289 1.00 0.00 O ATOM 838 CB PRO A 59 5.232 -1.708 6.280 1.00 0.00 C ATOM 839 CG PRO A 59 3.814 -1.330 5.983 1.00 0.00 C ATOM 840 CD PRO A 59 3.809 -0.614 4.660 1.00 0.00 C ATOM 0 HA PRO A 59 6.524 0.062 6.202 1.00 0.00 H new ATOM 0 HB2 PRO A 59 5.446 -2.722 5.942 1.00 0.00 H new ATOM 0 HB3 PRO A 59 5.428 -1.681 7.352 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.181 -2.216 5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 59 3.415 -0.688 6.769 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.560 -1.290 3.842 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.073 0.190 4.644 1.00 0.00 H new ATOM 848 N GLU A 60 7.033 -2.085 3.783 1.00 0.00 N ATOM 849 CA GLU A 60 8.150 -2.780 3.078 1.00 0.00 C ATOM 850 C GLU A 60 8.510 -2.022 1.799 1.00 0.00 C ATOM 851 O GLU A 60 9.017 -2.588 0.850 1.00 0.00 O ATOM 852 CB GLU A 60 7.611 -4.171 2.747 1.00 0.00 C ATOM 853 CG GLU A 60 6.233 -4.045 2.093 1.00 0.00 C ATOM 854 CD GLU A 60 5.150 -4.437 3.099 1.00 0.00 C ATOM 855 OE1 GLU A 60 5.246 -4.008 4.239 1.00 0.00 O ATOM 856 OE2 GLU A 60 4.245 -5.158 2.717 1.00 0.00 O ATOM 0 H GLU A 60 6.110 -2.211 3.367 1.00 0.00 H new ATOM 0 HA GLU A 60 9.054 -2.833 3.684 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.297 -4.688 2.076 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.541 -4.770 3.655 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.073 -3.022 1.752 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.176 -4.687 1.214 1.00 0.00 H new ATOM 863 N ALA A 61 8.246 -0.746 1.767 1.00 0.00 N ATOM 864 CA ALA A 61 8.562 0.057 0.554 1.00 0.00 C ATOM 865 C ALA A 61 9.641 1.096 0.871 1.00 0.00 C ATOM 866 O ALA A 61 9.783 1.532 1.996 1.00 0.00 O ATOM 867 CB ALA A 61 7.248 0.739 0.183 1.00 0.00 C ATOM 0 H ALA A 61 7.823 -0.222 2.533 1.00 0.00 H new ATOM 0 HA ALA A 61 8.947 -0.556 -0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 61 7.395 1.353 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.490 -0.018 -0.020 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.919 1.369 1.009 1.00 0.00 H new ATOM 873 N GLU A 62 10.408 1.489 -0.109 1.00 0.00 N ATOM 874 CA GLU A 62 11.481 2.494 0.143 1.00 0.00 C ATOM 875 C GLU A 62 10.935 3.907 -0.071 1.00 0.00 C ATOM 876 O GLU A 62 10.081 4.135 -0.905 1.00 0.00 O ATOM 877 CB GLU A 62 12.571 2.177 -0.882 1.00 0.00 C ATOM 878 CG GLU A 62 13.880 1.861 -0.154 1.00 0.00 C ATOM 879 CD GLU A 62 14.720 3.133 -0.039 1.00 0.00 C ATOM 880 OE1 GLU A 62 14.188 4.197 -0.310 1.00 0.00 O ATOM 881 OE2 GLU A 62 15.882 3.023 0.319 1.00 0.00 O ATOM 0 H GLU A 62 10.339 1.159 -1.072 1.00 0.00 H new ATOM 0 HA GLU A 62 11.860 2.450 1.164 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.271 1.329 -1.497 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.711 3.024 -1.553 1.00 0.00 H new ATOM 0 HG2 GLU A 62 13.669 1.461 0.838 1.00 0.00 H new ATOM 0 HG3 GLU A 62 14.434 1.095 -0.696 1.00 0.00 H new ATOM 888 N CYS A 63 11.405 4.853 0.695 1.00 0.00 N ATOM 889 CA CYS A 63 10.900 6.246 0.559 1.00 0.00 C ATOM 890 C CYS A 63 11.898 7.117 -0.210 1.00 0.00 C ATOM 891 O CYS A 63 13.021 7.317 0.209 1.00 0.00 O ATOM 892 CB CYS A 63 10.756 6.741 1.999 1.00 0.00 C ATOM 893 SG CYS A 63 10.057 8.409 2.003 1.00 0.00 S ATOM 0 H CYS A 63 12.119 4.719 1.411 1.00 0.00 H new ATOM 0 HA CYS A 63 9.963 6.292 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 63 10.113 6.066 2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 63 11.728 6.742 2.492 1.00 0.00 H new ATOM 898 N LYS A 64 11.483 7.644 -1.329 1.00 0.00 N ATOM 899 CA LYS A 64 12.387 8.515 -2.137 1.00 0.00 C ATOM 900 C LYS A 64 11.601 9.719 -2.667 1.00 0.00 C ATOM 901 O LYS A 64 10.401 9.658 -2.834 1.00 0.00 O ATOM 902 CB LYS A 64 12.866 7.632 -3.290 1.00 0.00 C ATOM 903 CG LYS A 64 14.067 8.291 -3.971 1.00 0.00 C ATOM 904 CD LYS A 64 15.188 7.262 -4.135 1.00 0.00 C ATOM 905 CE LYS A 64 15.735 7.326 -5.564 1.00 0.00 C ATOM 906 NZ LYS A 64 17.171 6.953 -5.441 1.00 0.00 N ATOM 0 H LYS A 64 10.551 7.509 -1.722 1.00 0.00 H new ATOM 0 HA LYS A 64 13.223 8.905 -1.557 1.00 0.00 H new ATOM 0 HB2 LYS A 64 13.142 6.646 -2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 64 12.061 7.487 -4.010 1.00 0.00 H new ATOM 0 HG2 LYS A 64 13.775 8.685 -4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 64 14.418 9.135 -3.377 1.00 0.00 H new ATOM 0 HD2 LYS A 64 15.986 7.461 -3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 64 14.811 6.261 -3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 64 15.203 6.639 -6.222 1.00 0.00 H new ATOM 0 HE3 LYS A 64 15.621 8.324 -5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 17.617 6.974 -6.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 17.653 7.629 -4.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 17.248 5.996 -5.042 1.00 0.00 H new ATOM 920 N MET A 65 12.261 10.814 -2.930 1.00 0.00 N ATOM 921 CA MET A 65 11.531 12.013 -3.441 1.00 0.00 C ATOM 922 C MET A 65 11.977 12.350 -4.867 1.00 0.00 C ATOM 923 O MET A 65 13.117 12.155 -5.237 1.00 0.00 O ATOM 924 CB MET A 65 11.902 13.143 -2.482 1.00 0.00 C ATOM 925 CG MET A 65 11.868 12.626 -1.044 1.00 0.00 C ATOM 926 SD MET A 65 10.976 13.807 0.001 1.00 0.00 S ATOM 927 CE MET A 65 9.512 13.985 -1.046 1.00 0.00 C ATOM 0 H MET A 65 13.268 10.932 -2.815 1.00 0.00 H new ATOM 0 HA MET A 65 10.454 11.848 -3.482 1.00 0.00 H new ATOM 0 HB2 MET A 65 12.896 13.523 -2.719 1.00 0.00 H new ATOM 0 HB3 MET A 65 11.207 13.974 -2.597 1.00 0.00 H new ATOM 0 HG2 MET A 65 11.381 11.652 -1.008 1.00 0.00 H new ATOM 0 HG3 MET A 65 12.883 12.489 -0.671 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.304 15.043 -1.203 1.00 0.00 H new ATOM 0 HE2 MET A 65 9.692 13.504 -2.007 1.00 0.00 H new ATOM 0 HE3 MET A 65 8.657 13.515 -0.559 1.00 0.00 H new ATOM 937 N THR A 66 11.078 12.853 -5.672 1.00 0.00 N ATOM 938 CA THR A 66 11.439 13.200 -7.076 1.00 0.00 C ATOM 939 C THR A 66 11.912 14.657 -7.173 1.00 0.00 C ATOM 940 O THR A 66 11.971 15.372 -6.193 1.00 0.00 O ATOM 941 CB THR A 66 10.153 13.003 -7.879 1.00 0.00 C ATOM 942 OG1 THR A 66 10.389 13.340 -9.240 1.00 0.00 O ATOM 943 CG2 THR A 66 9.051 13.899 -7.313 1.00 0.00 C ATOM 0 H THR A 66 10.108 13.038 -5.416 1.00 0.00 H new ATOM 0 HA THR A 66 12.255 12.581 -7.448 1.00 0.00 H new ATOM 0 HB THR A 66 9.840 11.961 -7.811 1.00 0.00 H new ATOM 0 HG1 THR A 66 9.566 13.212 -9.756 1.00 0.00 H new ATOM 0 HG21 THR A 66 8.136 13.757 -7.887 1.00 0.00 H new ATOM 0 HG22 THR A 66 8.870 13.638 -6.270 1.00 0.00 H new ATOM 0 HG23 THR A 66 9.361 14.942 -7.377 1.00 0.00 H new ATOM 951 N ASP A 67 12.252 15.088 -8.356 1.00 0.00 N ATOM 952 CA ASP A 67 12.730 16.490 -8.551 1.00 0.00 C ATOM 953 C ASP A 67 11.608 17.496 -8.274 1.00 0.00 C ATOM 954 O ASP A 67 11.841 18.681 -8.148 1.00 0.00 O ATOM 955 CB ASP A 67 13.159 16.560 -10.017 1.00 0.00 C ATOM 956 CG ASP A 67 13.992 15.327 -10.365 1.00 0.00 C ATOM 957 OD1 ASP A 67 15.199 15.384 -10.196 1.00 0.00 O ATOM 958 OD2 ASP A 67 13.410 14.343 -10.795 1.00 0.00 O ATOM 0 H ASP A 67 12.219 14.525 -9.206 1.00 0.00 H new ATOM 0 HA ASP A 67 13.543 16.739 -7.869 1.00 0.00 H new ATOM 0 HB2 ASP A 67 12.281 16.613 -10.661 1.00 0.00 H new ATOM 0 HB3 ASP A 67 13.739 17.466 -10.194 1.00 0.00 H new ATOM 963 N SER A 68 10.391 17.035 -8.179 1.00 0.00 N ATOM 964 CA SER A 68 9.259 17.966 -7.912 1.00 0.00 C ATOM 965 C SER A 68 8.974 17.987 -6.417 1.00 0.00 C ATOM 966 O SER A 68 7.915 18.381 -5.972 1.00 0.00 O ATOM 967 CB SER A 68 8.072 17.386 -8.679 1.00 0.00 C ATOM 968 OG SER A 68 8.040 17.944 -9.987 1.00 0.00 O ATOM 0 H SER A 68 10.132 16.053 -8.275 1.00 0.00 H new ATOM 0 HA SER A 68 9.470 18.989 -8.223 1.00 0.00 H new ATOM 0 HB2 SER A 68 8.156 16.301 -8.736 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.142 17.606 -8.154 1.00 0.00 H new ATOM 0 HG SER A 68 7.280 17.573 -10.483 1.00 0.00 H new ATOM 974 N ASN A 69 9.924 17.553 -5.641 1.00 0.00 N ATOM 975 CA ASN A 69 9.737 17.526 -4.170 1.00 0.00 C ATOM 976 C ASN A 69 8.584 16.590 -3.809 1.00 0.00 C ATOM 977 O ASN A 69 8.100 16.580 -2.695 1.00 0.00 O ATOM 978 CB ASN A 69 9.415 18.967 -3.775 1.00 0.00 C ATOM 979 CG ASN A 69 10.665 19.629 -3.194 1.00 0.00 C ATOM 980 OD1 ASN A 69 11.754 19.101 -3.306 1.00 0.00 O ATOM 981 ND2 ASN A 69 10.557 20.772 -2.574 1.00 0.00 N ATOM 0 H ASN A 69 10.829 17.213 -5.967 1.00 0.00 H new ATOM 0 HA ASN A 69 10.620 17.159 -3.647 1.00 0.00 H new ATOM 0 HB2 ASN A 69 9.066 19.524 -4.645 1.00 0.00 H new ATOM 0 HB3 ASN A 69 8.608 18.983 -3.042 1.00 0.00 H new ATOM 0 HD21 ASN A 69 11.386 21.221 -2.184 1.00 0.00 H new ATOM 0 HD22 ASN A 69 9.644 21.216 -2.479 1.00 0.00 H new ATOM 988 N LYS A 70 8.147 15.797 -4.747 1.00 0.00 N ATOM 989 CA LYS A 70 7.033 14.848 -4.469 1.00 0.00 C ATOM 990 C LYS A 70 7.603 13.531 -3.941 1.00 0.00 C ATOM 991 O LYS A 70 8.624 13.063 -4.402 1.00 0.00 O ATOM 992 CB LYS A 70 6.355 14.636 -5.824 1.00 0.00 C ATOM 993 CG LYS A 70 4.917 14.158 -5.608 1.00 0.00 C ATOM 994 CD LYS A 70 4.063 15.321 -5.102 1.00 0.00 C ATOM 995 CE LYS A 70 3.694 15.084 -3.635 1.00 0.00 C ATOM 996 NZ LYS A 70 2.867 16.262 -3.252 1.00 0.00 N ATOM 0 H LYS A 70 8.515 15.765 -5.698 1.00 0.00 H new ATOM 0 HA LYS A 70 6.335 15.222 -3.720 1.00 0.00 H new ATOM 0 HB2 LYS A 70 6.359 15.565 -6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.909 13.902 -6.409 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.507 13.771 -6.541 1.00 0.00 H new ATOM 0 HG3 LYS A 70 4.899 13.340 -4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 70 4.610 16.258 -5.204 1.00 0.00 H new ATOM 0 HD3 LYS A 70 3.160 15.412 -5.705 1.00 0.00 H new ATOM 0 HE2 LYS A 70 3.138 14.155 -3.513 1.00 0.00 H new ATOM 0 HE3 LYS A 70 4.585 15.007 -3.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 2.575 16.173 -2.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 3.425 17.132 -3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 2.023 16.305 -3.858 1.00 0.00 H new ATOM 1010 N ILE A 71 6.969 12.929 -2.975 1.00 0.00 N ATOM 1011 CA ILE A 71 7.505 11.655 -2.435 1.00 0.00 C ATOM 1012 C ILE A 71 7.226 10.502 -3.402 1.00 0.00 C ATOM 1013 O ILE A 71 6.091 10.189 -3.704 1.00 0.00 O ATOM 1014 CB ILE A 71 6.770 11.434 -1.114 1.00 0.00 C ATOM 1015 CG1 ILE A 71 7.164 10.074 -0.531 1.00 0.00 C ATOM 1016 CG2 ILE A 71 5.260 11.466 -1.357 1.00 0.00 C ATOM 1017 CD1 ILE A 71 8.623 9.773 -0.872 1.00 0.00 C ATOM 0 H ILE A 71 6.109 13.263 -2.540 1.00 0.00 H new ATOM 0 HA ILE A 71 8.585 11.697 -2.297 1.00 0.00 H new ATOM 0 HB ILE A 71 7.041 12.223 -0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 71 7.026 10.077 0.550 1.00 0.00 H new ATOM 0 HG13 ILE A 71 6.518 9.294 -0.933 1.00 0.00 H new ATOM 0 HG21 ILE A 71 4.736 11.308 -0.414 1.00 0.00 H new ATOM 0 HG22 ILE A 71 4.979 12.434 -1.771 1.00 0.00 H new ATOM 0 HG23 ILE A 71 4.988 10.678 -2.059 1.00 0.00 H new ATOM 0 HD11 ILE A 71 8.902 8.805 -0.456 1.00 0.00 H new ATOM 0 HD12 ILE A 71 8.747 9.752 -1.955 1.00 0.00 H new ATOM 0 HD13 ILE A 71 9.263 10.547 -0.449 1.00 0.00 H new ATOM 1029 N VAL A 72 8.258 9.862 -3.879 1.00 0.00 N ATOM 1030 CA VAL A 72 8.064 8.720 -4.812 1.00 0.00 C ATOM 1031 C VAL A 72 8.187 7.411 -4.034 1.00 0.00 C ATOM 1032 O VAL A 72 9.001 7.284 -3.141 1.00 0.00 O ATOM 1033 CB VAL A 72 9.189 8.847 -5.839 1.00 0.00 C ATOM 1034 CG1 VAL A 72 9.138 7.660 -6.803 1.00 0.00 C ATOM 1035 CG2 VAL A 72 9.012 10.148 -6.627 1.00 0.00 C ATOM 0 H VAL A 72 9.230 10.083 -3.661 1.00 0.00 H new ATOM 0 HA VAL A 72 7.085 8.726 -5.292 1.00 0.00 H new ATOM 0 HB VAL A 72 10.150 8.857 -5.325 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.940 7.751 -7.535 1.00 0.00 H new ATOM 0 HG12 VAL A 72 9.260 6.732 -6.244 1.00 0.00 H new ATOM 0 HG13 VAL A 72 8.177 7.650 -7.317 1.00 0.00 H new ATOM 0 HG21 VAL A 72 9.813 10.241 -7.360 1.00 0.00 H new ATOM 0 HG22 VAL A 72 8.050 10.135 -7.140 1.00 0.00 H new ATOM 0 HG23 VAL A 72 9.046 10.996 -5.942 1.00 0.00 H new ATOM 1045 N CYS A 73 7.374 6.444 -4.347 1.00 0.00 N ATOM 1046 CA CYS A 73 7.438 5.157 -3.600 1.00 0.00 C ATOM 1047 C CYS A 73 8.113 4.061 -4.428 1.00 0.00 C ATOM 1048 O CYS A 73 7.860 3.906 -5.606 1.00 0.00 O ATOM 1049 CB CYS A 73 5.984 4.783 -3.327 1.00 0.00 C ATOM 1050 SG CYS A 73 5.940 3.213 -2.433 1.00 0.00 S ATOM 0 H CYS A 73 6.670 6.487 -5.084 1.00 0.00 H new ATOM 0 HA CYS A 73 8.025 5.260 -2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.498 5.564 -2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 73 5.434 4.698 -4.264 1.00 0.00 H new ATOM 1055 N LYS A 74 8.956 3.287 -3.802 1.00 0.00 N ATOM 1056 CA LYS A 74 9.645 2.178 -4.519 1.00 0.00 C ATOM 1057 C LYS A 74 9.761 0.971 -3.586 1.00 0.00 C ATOM 1058 O LYS A 74 10.396 1.039 -2.551 1.00 0.00 O ATOM 1059 CB LYS A 74 11.030 2.722 -4.871 1.00 0.00 C ATOM 1060 CG LYS A 74 11.986 1.557 -5.135 1.00 0.00 C ATOM 1061 CD LYS A 74 13.402 2.097 -5.344 1.00 0.00 C ATOM 1062 CE LYS A 74 13.442 2.950 -6.614 1.00 0.00 C ATOM 1063 NZ LYS A 74 14.094 4.224 -6.202 1.00 0.00 N ATOM 0 H LYS A 74 9.199 3.377 -2.815 1.00 0.00 H new ATOM 0 HA LYS A 74 9.107 1.855 -5.411 1.00 0.00 H new ATOM 0 HB2 LYS A 74 10.968 3.362 -5.751 1.00 0.00 H new ATOM 0 HB3 LYS A 74 11.408 3.338 -4.055 1.00 0.00 H new ATOM 0 HG2 LYS A 74 11.970 0.862 -4.295 1.00 0.00 H new ATOM 0 HG3 LYS A 74 11.664 1.000 -6.015 1.00 0.00 H new ATOM 0 HD2 LYS A 74 13.706 2.693 -4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 74 14.109 1.271 -5.426 1.00 0.00 H new ATOM 0 HE2 LYS A 74 14.007 2.455 -7.404 1.00 0.00 H new ATOM 0 HE3 LYS A 74 12.439 3.127 -7.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 14.158 4.862 -7.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 13.531 4.676 -5.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 15.050 4.025 -5.843 1.00 0.00 H new ATOM 1077 N CYS A 75 9.155 -0.129 -3.931 1.00 0.00 N ATOM 1078 CA CYS A 75 9.237 -1.325 -3.046 1.00 0.00 C ATOM 1079 C CYS A 75 9.933 -2.479 -3.764 1.00 0.00 C ATOM 1080 O CYS A 75 9.607 -2.818 -4.884 1.00 0.00 O ATOM 1081 CB CYS A 75 7.789 -1.694 -2.729 1.00 0.00 C ATOM 1082 SG CYS A 75 7.767 -3.156 -1.664 1.00 0.00 S ATOM 0 H CYS A 75 8.608 -0.253 -4.783 1.00 0.00 H new ATOM 0 HA CYS A 75 9.813 -1.120 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 75 7.289 -0.861 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 75 7.242 -1.892 -3.650 1.00 0.00 H new ATOM 1087 N THR A 76 10.887 -3.091 -3.122 1.00 0.00 N ATOM 1088 CA THR A 76 11.606 -4.231 -3.760 1.00 0.00 C ATOM 1089 C THR A 76 12.293 -5.085 -2.691 1.00 0.00 C ATOM 1090 O THR A 76 13.285 -5.738 -2.949 1.00 0.00 O ATOM 1091 CB THR A 76 12.640 -3.585 -4.680 1.00 0.00 C ATOM 1092 OG1 THR A 76 13.545 -4.578 -5.143 1.00 0.00 O ATOM 1093 CG2 THR A 76 13.407 -2.509 -3.911 1.00 0.00 C ATOM 0 H THR A 76 11.201 -2.852 -2.182 1.00 0.00 H new ATOM 0 HA THR A 76 10.933 -4.890 -4.308 1.00 0.00 H new ATOM 0 HB THR A 76 12.136 -3.128 -5.532 1.00 0.00 H new ATOM 0 HG1 THR A 76 14.016 -4.973 -4.380 1.00 0.00 H new ATOM 0 HG21 THR A 76 14.145 -2.048 -4.568 1.00 0.00 H new ATOM 0 HG22 THR A 76 12.711 -1.748 -3.557 1.00 0.00 H new ATOM 0 HG23 THR A 76 13.913 -2.962 -3.058 1.00 0.00 H new ATOM 1101 N LYS A 77 11.772 -5.088 -1.496 1.00 0.00 N ATOM 1102 CA LYS A 77 12.396 -5.900 -0.412 1.00 0.00 C ATOM 1103 C LYS A 77 12.252 -7.393 -0.723 1.00 0.00 C ATOM 1104 O LYS A 77 11.563 -8.117 -0.031 1.00 0.00 O ATOM 1105 CB LYS A 77 11.614 -5.540 0.851 1.00 0.00 C ATOM 1106 CG LYS A 77 12.175 -6.321 2.041 1.00 0.00 C ATOM 1107 CD LYS A 77 11.075 -7.198 2.640 1.00 0.00 C ATOM 1108 CE LYS A 77 11.672 -8.535 3.086 1.00 0.00 C ATOM 1109 NZ LYS A 77 12.321 -8.248 4.395 1.00 0.00 N ATOM 0 H LYS A 77 10.941 -4.564 -1.222 1.00 0.00 H new ATOM 0 HA LYS A 77 13.462 -5.698 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 77 11.683 -4.469 1.041 1.00 0.00 H new ATOM 0 HB3 LYS A 77 10.558 -5.772 0.716 1.00 0.00 H new ATOM 0 HG2 LYS A 77 13.014 -6.939 1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 77 12.556 -5.632 2.795 1.00 0.00 H new ATOM 0 HD2 LYS A 77 10.614 -6.692 3.489 1.00 0.00 H new ATOM 0 HD3 LYS A 77 10.289 -7.366 1.904 1.00 0.00 H new ATOM 0 HE2 LYS A 77 10.900 -9.298 3.187 1.00 0.00 H new ATOM 0 HE3 LYS A 77 12.395 -8.907 2.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 12.710 -9.128 4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 13.089 -7.561 4.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 11.618 -7.855 5.052 1.00 0.00 H new ATOM 1123 N GLU A 78 12.895 -7.858 -1.758 1.00 0.00 N ATOM 1124 CA GLU A 78 12.793 -9.303 -2.113 1.00 0.00 C ATOM 1125 C GLU A 78 11.332 -9.685 -2.360 1.00 0.00 C ATOM 1126 O GLU A 78 10.498 -9.586 -1.483 1.00 0.00 O ATOM 1127 CB GLU A 78 13.346 -10.050 -0.897 1.00 0.00 C ATOM 1128 CG GLU A 78 13.394 -11.548 -1.198 1.00 0.00 C ATOM 1129 CD GLU A 78 13.702 -12.316 0.089 1.00 0.00 C ATOM 1130 OE1 GLU A 78 14.041 -11.677 1.070 1.00 0.00 O ATOM 1131 OE2 GLU A 78 13.596 -13.531 0.070 1.00 0.00 O ATOM 0 H GLU A 78 13.487 -7.301 -2.374 1.00 0.00 H new ATOM 0 HA GLU A 78 13.342 -9.545 -3.023 1.00 0.00 H new ATOM 0 HB2 GLU A 78 14.344 -9.685 -0.655 1.00 0.00 H new ATOM 0 HB3 GLU A 78 12.718 -9.863 -0.026 1.00 0.00 H new ATOM 0 HG2 GLU A 78 12.441 -11.878 -1.612 1.00 0.00 H new ATOM 0 HG3 GLU A 78 14.156 -11.755 -1.949 1.00 0.00 H new ATOM 1138 N GLY A 79 11.015 -10.120 -3.549 1.00 0.00 N ATOM 1139 CA GLY A 79 9.608 -10.506 -3.849 1.00 0.00 C ATOM 1140 C GLY A 79 8.667 -9.377 -3.427 1.00 0.00 C ATOM 1141 O GLY A 79 7.495 -9.590 -3.188 1.00 0.00 O ATOM 0 H GLY A 79 11.669 -10.225 -4.325 1.00 0.00 H new ATOM 0 HA2 GLY A 79 9.495 -10.709 -4.914 1.00 0.00 H new ATOM 0 HA3 GLY A 79 9.351 -11.424 -3.321 1.00 0.00 H new ATOM 1145 N SER A 80 9.170 -8.177 -3.330 1.00 0.00 N ATOM 1146 CA SER A 80 8.303 -7.035 -2.923 1.00 0.00 C ATOM 1147 C SER A 80 7.444 -6.574 -4.102 1.00 0.00 C ATOM 1148 O SER A 80 7.918 -6.438 -5.213 1.00 0.00 O ATOM 1149 CB SER A 80 9.273 -5.932 -2.503 1.00 0.00 C ATOM 1150 OG SER A 80 9.033 -5.584 -1.146 1.00 0.00 O ATOM 0 H SER A 80 10.144 -7.938 -3.515 1.00 0.00 H new ATOM 0 HA SER A 80 7.618 -7.304 -2.119 1.00 0.00 H new ATOM 0 HB2 SER A 80 10.302 -6.271 -2.627 1.00 0.00 H new ATOM 0 HB3 SER A 80 9.146 -5.058 -3.142 1.00 0.00 H new ATOM 0 HG SER A 80 8.799 -4.634 -1.088 1.00 0.00 H new ATOM 1156 N GLU A 81 6.183 -6.332 -3.870 1.00 0.00 N ATOM 1157 CA GLU A 81 5.293 -5.879 -4.979 1.00 0.00 C ATOM 1158 C GLU A 81 4.365 -4.762 -4.494 1.00 0.00 C ATOM 1159 O GLU A 81 3.341 -5.024 -3.895 1.00 0.00 O ATOM 1160 CB GLU A 81 4.486 -7.117 -5.370 1.00 0.00 C ATOM 1161 CG GLU A 81 5.307 -7.979 -6.330 1.00 0.00 C ATOM 1162 CD GLU A 81 5.372 -9.413 -5.803 1.00 0.00 C ATOM 1163 OE1 GLU A 81 4.394 -9.854 -5.221 1.00 0.00 O ATOM 1164 OE2 GLU A 81 6.398 -10.047 -5.988 1.00 0.00 O ATOM 0 H GLU A 81 5.730 -6.428 -2.961 1.00 0.00 H new ATOM 0 HA GLU A 81 5.856 -5.477 -5.821 1.00 0.00 H new ATOM 0 HB2 GLU A 81 4.227 -7.691 -4.480 1.00 0.00 H new ATOM 0 HB3 GLU A 81 3.549 -6.820 -5.842 1.00 0.00 H new ATOM 0 HG2 GLU A 81 4.857 -7.966 -7.323 1.00 0.00 H new ATOM 0 HG3 GLU A 81 6.313 -7.572 -6.431 1.00 0.00 H new ATOM 1171 N PRO A 82 4.760 -3.549 -4.774 1.00 0.00 N ATOM 1172 CA PRO A 82 3.956 -2.370 -4.364 1.00 0.00 C ATOM 1173 C PRO A 82 2.609 -2.365 -5.092 1.00 0.00 C ATOM 1174 O PRO A 82 2.504 -2.800 -6.222 1.00 0.00 O ATOM 1175 CB PRO A 82 4.808 -1.173 -4.789 1.00 0.00 C ATOM 1176 CG PRO A 82 5.779 -1.708 -5.793 1.00 0.00 C ATOM 1177 CD PRO A 82 5.978 -3.168 -5.491 1.00 0.00 C ATOM 0 HA PRO A 82 3.729 -2.362 -3.298 1.00 0.00 H new ATOM 0 HB2 PRO A 82 4.190 -0.386 -5.222 1.00 0.00 H new ATOM 0 HB3 PRO A 82 5.327 -0.738 -3.935 1.00 0.00 H new ATOM 0 HG2 PRO A 82 5.398 -1.574 -6.805 1.00 0.00 H new ATOM 0 HG3 PRO A 82 6.726 -1.171 -5.735 1.00 0.00 H new ATOM 0 HD2 PRO A 82 6.103 -3.751 -6.403 1.00 0.00 H new ATOM 0 HD3 PRO A 82 6.867 -3.332 -4.883 1.00 0.00 H new ATOM 1185 N LEU A 83 1.580 -1.880 -4.456 1.00 0.00 N ATOM 1186 CA LEU A 83 0.244 -1.855 -5.117 1.00 0.00 C ATOM 1187 C LEU A 83 -0.222 -0.416 -5.336 1.00 0.00 C ATOM 1188 O LEU A 83 -0.247 0.386 -4.427 1.00 0.00 O ATOM 1189 CB LEU A 83 -0.684 -2.610 -4.165 1.00 0.00 C ATOM 1190 CG LEU A 83 -1.276 -3.834 -4.876 1.00 0.00 C ATOM 1191 CD1 LEU A 83 -1.640 -3.475 -6.319 1.00 0.00 C ATOM 1192 CD2 LEU A 83 -0.245 -4.965 -4.880 1.00 0.00 C ATOM 0 H LEU A 83 1.605 -1.501 -3.510 1.00 0.00 H new ATOM 0 HA LEU A 83 0.261 -2.316 -6.104 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.133 -2.924 -3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.485 -1.953 -3.826 1.00 0.00 H new ATOM 0 HG LEU A 83 -2.175 -4.155 -4.349 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -2.060 -4.349 -6.817 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -2.375 -2.670 -6.319 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -0.745 -3.150 -6.850 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -0.663 -5.836 -5.385 1.00 0.00 H new ATOM 0 HD22 LEU A 83 0.652 -4.637 -5.405 1.00 0.00 H new ATOM 0 HD23 LEU A 83 0.011 -5.228 -3.854 1.00 0.00 H new ATOM 1204 N PHE A 84 -0.572 -0.097 -6.555 1.00 0.00 N ATOM 1205 CA PHE A 84 -1.022 1.286 -6.896 1.00 0.00 C ATOM 1206 C PHE A 84 -0.149 2.326 -6.199 1.00 0.00 C ATOM 1207 O PHE A 84 0.683 2.969 -6.807 1.00 0.00 O ATOM 1208 CB PHE A 84 -2.478 1.426 -6.426 1.00 0.00 C ATOM 1209 CG PHE A 84 -2.911 0.250 -5.579 1.00 0.00 C ATOM 1210 CD1 PHE A 84 -3.364 -0.923 -6.193 1.00 0.00 C ATOM 1211 CD2 PHE A 84 -2.889 0.344 -4.180 1.00 0.00 C ATOM 1212 CE1 PHE A 84 -3.793 -2.003 -5.412 1.00 0.00 C ATOM 1213 CE2 PHE A 84 -3.316 -0.739 -3.399 1.00 0.00 C ATOM 1214 CZ PHE A 84 -3.769 -1.911 -4.015 1.00 0.00 C ATOM 0 H PHE A 84 -0.565 -0.747 -7.341 1.00 0.00 H new ATOM 0 HA PHE A 84 -0.941 1.452 -7.970 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -2.588 2.347 -5.853 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -3.133 1.510 -7.293 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -3.383 -0.995 -7.270 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -2.543 1.250 -3.705 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -4.143 -2.908 -5.887 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -3.295 -0.669 -2.321 1.00 0.00 H new ATOM 0 HZ PHE A 84 -4.100 -2.744 -3.413 1.00 0.00 H new ATOM 1224 N GLU A 85 -0.348 2.500 -4.930 1.00 0.00 N ATOM 1225 CA GLU A 85 0.456 3.506 -4.176 1.00 0.00 C ATOM 1226 C GLU A 85 1.694 2.860 -3.556 1.00 0.00 C ATOM 1227 O GLU A 85 2.686 3.512 -3.301 1.00 0.00 O ATOM 1228 CB GLU A 85 -0.481 4.021 -3.086 1.00 0.00 C ATOM 1229 CG GLU A 85 -1.718 4.648 -3.731 1.00 0.00 C ATOM 1230 CD GLU A 85 -2.978 4.082 -3.076 1.00 0.00 C ATOM 1231 OE1 GLU A 85 -3.030 4.063 -1.857 1.00 0.00 O ATOM 1232 OE2 GLU A 85 -3.869 3.677 -3.805 1.00 0.00 O ATOM 0 H GLU A 85 -1.034 1.990 -4.374 1.00 0.00 H new ATOM 0 HA GLU A 85 0.816 4.306 -4.823 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -0.776 3.203 -2.429 1.00 0.00 H new ATOM 0 HB3 GLU A 85 0.033 4.757 -2.468 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -1.691 5.732 -3.616 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -1.727 4.441 -4.801 1.00 0.00 H new ATOM 1239 N GLY A 86 1.637 1.587 -3.293 1.00 0.00 N ATOM 1240 CA GLY A 86 2.802 0.905 -2.671 1.00 0.00 C ATOM 1241 C GLY A 86 2.503 0.706 -1.187 1.00 0.00 C ATOM 1242 O GLY A 86 3.007 -0.200 -0.557 1.00 0.00 O ATOM 0 H GLY A 86 0.833 0.988 -3.482 1.00 0.00 H new ATOM 0 HA2 GLY A 86 2.983 -0.055 -3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 86 3.705 1.502 -2.800 1.00 0.00 H new ATOM 1246 N VAL A 87 1.668 1.546 -0.632 1.00 0.00 N ATOM 1247 CA VAL A 87 1.308 1.416 0.810 1.00 0.00 C ATOM 1248 C VAL A 87 1.033 -0.051 1.139 1.00 0.00 C ATOM 1249 O VAL A 87 1.087 -0.473 2.277 1.00 0.00 O ATOM 1250 CB VAL A 87 0.048 2.259 0.963 1.00 0.00 C ATOM 1251 CG1 VAL A 87 -0.427 2.219 2.415 1.00 0.00 C ATOM 1252 CG2 VAL A 87 0.354 3.706 0.562 1.00 0.00 C ATOM 0 H VAL A 87 1.218 2.321 -1.119 1.00 0.00 H new ATOM 0 HA VAL A 87 2.099 1.746 1.483 1.00 0.00 H new ATOM 0 HB VAL A 87 -0.736 1.860 0.319 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -1.328 2.823 2.520 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -0.645 1.189 2.698 1.00 0.00 H new ATOM 0 HG13 VAL A 87 0.353 2.616 3.064 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -0.546 4.312 0.670 1.00 0.00 H new ATOM 0 HG22 VAL A 87 1.139 4.104 1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 87 0.687 3.733 -0.476 1.00 0.00 H new ATOM 1262 N PHE A 88 0.768 -0.831 0.133 1.00 0.00 N ATOM 1263 CA PHE A 88 0.520 -2.283 0.335 1.00 0.00 C ATOM 1264 C PHE A 88 1.416 -3.046 -0.636 1.00 0.00 C ATOM 1265 O PHE A 88 1.063 -3.263 -1.776 1.00 0.00 O ATOM 1266 CB PHE A 88 -0.959 -2.521 0.000 1.00 0.00 C ATOM 1267 CG PHE A 88 -1.719 -1.214 -0.060 1.00 0.00 C ATOM 1268 CD1 PHE A 88 -1.418 -0.269 -1.049 1.00 0.00 C ATOM 1269 CD2 PHE A 88 -2.740 -0.956 0.864 1.00 0.00 C ATOM 1270 CE1 PHE A 88 -2.132 0.931 -1.114 1.00 0.00 C ATOM 1271 CE2 PHE A 88 -3.458 0.244 0.796 1.00 0.00 C ATOM 1272 CZ PHE A 88 -3.154 1.189 -0.194 1.00 0.00 C ATOM 0 H PHE A 88 0.712 -0.519 -0.837 1.00 0.00 H new ATOM 0 HA PHE A 88 0.735 -2.613 1.351 1.00 0.00 H new ATOM 0 HB2 PHE A 88 -1.040 -3.037 -0.957 1.00 0.00 H new ATOM 0 HB3 PHE A 88 -1.406 -3.171 0.752 1.00 0.00 H new ATOM 0 HD1 PHE A 88 -0.632 -0.468 -1.763 1.00 0.00 H new ATOM 0 HD2 PHE A 88 -2.973 -1.682 1.628 1.00 0.00 H new ATOM 0 HE1 PHE A 88 -1.895 1.660 -1.875 1.00 0.00 H new ATOM 0 HE2 PHE A 88 -4.247 0.442 1.507 1.00 0.00 H new ATOM 0 HZ PHE A 88 -3.708 2.115 -0.246 1.00 0.00 H new ATOM 1282 N CYS A 89 2.584 -3.426 -0.211 1.00 0.00 N ATOM 1283 CA CYS A 89 3.502 -4.138 -1.139 1.00 0.00 C ATOM 1284 C CYS A 89 3.611 -5.615 -0.768 1.00 0.00 C ATOM 1285 O CYS A 89 3.992 -5.969 0.330 1.00 0.00 O ATOM 1286 CB CYS A 89 4.845 -3.432 -0.960 1.00 0.00 C ATOM 1287 SG CYS A 89 6.044 -4.094 -2.141 1.00 0.00 S ATOM 0 H CYS A 89 2.942 -3.276 0.732 1.00 0.00 H new ATOM 0 HA CYS A 89 3.153 -4.110 -2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 89 4.726 -2.359 -1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 89 5.208 -3.572 0.058 1.00 0.00 H new ATOM 1292 N SER A 90 3.272 -6.481 -1.686 1.00 0.00 N ATOM 1293 CA SER A 90 3.350 -7.942 -1.398 1.00 0.00 C ATOM 1294 C SER A 90 4.790 -8.339 -1.061 1.00 0.00 C ATOM 1295 O SER A 90 4.983 -9.446 -0.586 1.00 0.00 O ATOM 1296 CB SER A 90 2.893 -8.624 -2.687 1.00 0.00 C ATOM 1297 OG SER A 90 2.191 -7.687 -3.492 1.00 0.00 O ATOM 1298 OXT SER A 90 5.675 -7.529 -1.284 1.00 0.00 O ATOM 0 H SER A 90 2.945 -6.240 -2.622 1.00 0.00 H new ATOM 0 HA SER A 90 2.735 -8.228 -0.545 1.00 0.00 H new ATOM 0 HB2 SER A 90 3.754 -9.014 -3.230 1.00 0.00 H new ATOM 0 HB3 SER A 90 2.251 -9.474 -2.454 1.00 0.00 H new ATOM 0 HG SER A 90 1.898 -8.122 -4.320 1.00 0.00 H new